From 277390b220b363036193845302efdeb5f70387b1 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 20 Mar 2025 08:00:34 -0400 Subject: [PATCH 001/373] added kg units to doc string in results class (#3358) --- openmc/deplete/results.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/openmc/deplete/results.py b/openmc/deplete/results.py index 132ec572c..7427abd73 100644 --- a/openmc/deplete/results.py +++ b/openmc/deplete/results.py @@ -113,9 +113,9 @@ class Results(list): ---------- mat : openmc.Material, str Material object or material id to evaluate - units : {'Bq', 'Bq/g', 'Bq/cm3'} + units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3'} Specifies the type of activity to return, options include total - activity [Bq], specific [Bq/g] or volumetric activity [Bq/cm3]. + activity [Bq], specific [Bq/g, Bq/kg] or volumetric activity [Bq/cm3]. by_nuclide : bool Specifies if the activity should be returned for the material as a whole or per nuclide. Default is False. @@ -231,9 +231,9 @@ class Results(list): ---------- mat : openmc.Material, str Material object or material id to evaluate. - units : {'W', 'W/g', 'W/cm3'} + units : {'W', 'W/g', 'W/kg', 'W/cm3'} Specifies the units of decay heat to return. Options include total - heat [W], specific [W/g] or volumetric heat [W/cm3]. + heat [W], specific [W/g, W/kg] or volumetric heat [W/cm3]. by_nuclide : bool Specifies if the decay heat should be returned for the material as a whole or per nuclide. Default is False. From 3f3649da086fd296cde37dcda9218514f8c16c98 Mon Sep 17 00:00:00 2001 From: Ahnaf Tahmid Chowdhury Date: Sat, 22 Mar 2025 03:33:28 +0600 Subject: [PATCH 002/373] Handle Missing Tags in Versioning by Setting Default to 0 (#3359) Co-authored-by: Micah Gale Co-authored-by: Patrick Shriwise --- cmake/Modules/GetVersionFromGit.cmake | 10 ++++++++-- docs/source/devguide/workflow.rst | 24 ++++++++++++++++++++++++ 2 files changed, 32 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/GetVersionFromGit.cmake b/cmake/Modules/GetVersionFromGit.cmake index 42b3725f2..3736955ff 100644 --- a/cmake/Modules/GetVersionFromGit.cmake +++ b/cmake/Modules/GetVersionFromGit.cmake @@ -37,11 +37,17 @@ if(EXISTS "${CMAKE_SOURCE_DIR}/.git" AND GIT_FOUND) WORKING_DIRECTORY ${CMAKE_SOURCE_DIR} OUTPUT_VARIABLE VERSION_STRING OUTPUT_STRIP_TRAILING_WHITESPACE + ERROR_QUIET ) - # If no tags are found, instruct user to fetch them + # If no tags are found, set version to 0 and show a warning if(VERSION_STRING STREQUAL "") - message(FATAL_ERROR "No git tags found. Run 'git fetch --tags' and try again.") + set(VERSION_STRING "0.0.0") + message(WARNING + "No git tags found. Version set to 0.0.0.\n" + "Run 'git fetch --tags' to ensure proper versioning.\n" + "For more information, see OpenMC developer documentation." + ) endif() # Extract the commit hash diff --git a/docs/source/devguide/workflow.rst b/docs/source/devguide/workflow.rst index d600c236f..c49326a20 100644 --- a/docs/source/devguide/workflow.rst +++ b/docs/source/devguide/workflow.rst @@ -91,6 +91,30 @@ features and bug fixes. The general steps for contributing are as follows: 6. After the pull request has been thoroughly vetted, it is merged back into the *develop* branch of openmc-dev/openmc. +Setting Up Upstream Tracking (Required for Versioning) +------------------------------------------------------ + +By default, your fork **does not** include tags from the upstream OpenMC repository. +OpenMC relies on `git describe --tags` for versioning in source builds, and missing tags can lead +to incorrect version detection (i.e., ``0.0.0``). To ensure proper versioning, follow these steps: + +1. **Add the Upstream Repository** + This allows you to fetch updates from the main OpenMC repository. + + .. code-block:: sh + + git remote add upstream https://github.com/openmc-dev/openmc.git + +2. **Fetch and Push Tags** + Retrieve tags from the upstream repository and update your fork: + + .. code-block:: sh + + git fetch --tags upstream + git push --tags origin + +This ensures that both your **local** and **remote** fork have the correct versioning information. + Private Development ------------------- From 24655dfd5db9fced3baad9ccc7197615e25ef520 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Mon, 31 Mar 2025 09:29:30 -0500 Subject: [PATCH 003/373] Report plot ID instead of index for unsupported plot types in random ray mode (#3361) --- src/random_ray/random_ray_simulation.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index bf01d2f57..36517bee4 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -303,20 +303,21 @@ void validate_random_ray_inputs() for (int p = 0; p < model::plots.size(); p++) { // Get handle to OpenMC plot object - Plot* openmc_plot = dynamic_cast(model::plots[p].get()); + const auto& openmc_plottable = model::plots[p]; + Plot* openmc_plot = dynamic_cast(openmc_plottable.get()); // Random ray plots only support voxel plots if (!openmc_plot) { warning(fmt::format( "Plot {} will not be used for end of simulation data plotting -- only " "voxel plotting is allowed in random ray mode.", - p)); + openmc_plottable->id())); continue; } else if (openmc_plot->type_ != Plot::PlotType::voxel) { warning(fmt::format( "Plot {} will not be used for end of simulation data plotting -- only " "voxel plotting is allowed in random ray mode.", - p)); + openmc_plottable->id())); continue; } } From b67771a3d0451be6857e8459a6d2a15a476ec994 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Tue, 1 Apr 2025 21:47:49 -0500 Subject: [PATCH 004/373] Random Ray AutoMagic Setup (#3351) Co-authored-by: Paul Romano --- .github/workflows/ci.yml | 5 + docs/source/io_formats/settings.rst | 8 + docs/source/pythonapi/deplete.rst | 8 +- docs/source/usersguide/random_ray.rst | 212 +++++++- docs/source/usersguide/variance_reduction.rst | 75 +-- .../openmc/random_ray/flat_source_domain.h | 10 + openmc/model/model.py | 482 ++++++++++++++++++ openmc/settings.py | 17 +- src/random_ray/flat_source_domain.cpp | 55 ++ src/random_ray/random_ray_simulation.cpp | 44 +- src/settings.cpp | 9 + .../mgxs_library_ce_to_mg/test.py | 9 +- .../mgxs_library_ce_to_mg_nuclides/test.py | 9 +- .../random_ray_auto_convert/__init__.py | 0 .../infinite_medium/inputs_true.dat | 64 +++ .../infinite_medium/results_true.dat | 2 + .../material_wise/inputs_true.dat | 64 +++ .../material_wise/results_true.dat | 2 + .../stochastic_slab/inputs_true.dat | 64 +++ .../stochastic_slab/results_true.dat | 2 + .../random_ray_auto_convert/test.py | 54 ++ .../__init__.py | 0 .../inputs_true.dat | 65 +++ .../results_true.dat | 2 + .../random_ray_diagonal_stabilization/test.py | 61 +++ tools/ci/gha-install-dagmc.sh | 4 +- 26 files changed, 1239 insertions(+), 88 deletions(-) create mode 100644 tests/regression_tests/random_ray_auto_convert/__init__.py create mode 100644 tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert/test.py create mode 100644 tests/regression_tests/random_ray_diagonal_stabilization/__init__.py create mode 100644 tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat create mode 100644 tests/regression_tests/random_ray_diagonal_stabilization/test.py diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 877ec6833..38a49b602 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -81,6 +81,11 @@ jobs: RDMAV_FORK_SAFE: 1 steps: + - name: Setup cmake + uses: jwlawson/actions-setup-cmake@v2 + with: + cmake-version: '3.31' + - name: Checkout repository uses: actions/checkout@v4 with: diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index a59d08049..cef9bf911 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -487,6 +487,14 @@ found in the :ref:`random ray user guide `. :type: The type of the domain. Can be ``material``, ``cell``, or ``universe``. + + :diagonal_stabilization_rho: + The rho factor for use with diagonal stabilization. This technique is + applied when negative diagonal (in-group) elements are detected in + the scattering matrix of input MGXS data, which is a common feature + of transport corrected MGXS data. + + *Default*: 1.0 ---------------------------------- ```` Element diff --git a/docs/source/pythonapi/deplete.rst b/docs/source/pythonapi/deplete.rst index 5d02fa6b9..3967f1a18 100644 --- a/docs/source/pythonapi/deplete.rst +++ b/docs/source/pythonapi/deplete.rst @@ -78,20 +78,18 @@ A minimal example for performing depletion would be: >>> import openmc.deplete >>> geometry = openmc.Geometry.from_xml() >>> settings = openmc.Settings.from_xml() - >>> model = openmc.model.Model(geometry, settings) + >>> model = openmc.Model(geometry, settings) # Representation of a depletion chain >>> chain_file = "chain_casl.xml" - >>> operator = openmc.deplete.CoupledOperator( - ... model, chain_file) + >>> operator = openmc.deplete.CoupledOperator(model, chain_file) # Set up 5 time steps of one day each >>> dt = [24 * 60 * 60] * 5 >>> power = 1e6 # constant power of 1 MW # Deplete using mid-point predictor-corrector - >>> cecm = openmc.deplete.CECMIntegrator( - ... operator, dt, power) + >>> cecm = openmc.deplete.CECMIntegrator(operator, dt, power) >>> cecm.integrate() Internal Classes and Functions diff --git a/docs/source/usersguide/random_ray.rst b/docs/source/usersguide/random_ray.rst index f28aed784..ce9821196 100644 --- a/docs/source/usersguide/random_ray.rst +++ b/docs/source/usersguide/random_ray.rst @@ -11,6 +11,76 @@ active batches `. However, there are a couple of settings that are unique to the random ray solver and a few areas that the random ray run strategy differs, both of which will be described in this section. +.. _quick_start: + +----------- +Quick Start +----------- + +While this page contains a comprehensive guide to the random ray solver and +its various parameters, the process of converting an existing continuous energy +Monte Carlo model to a random ray model can be largely automated via convenience +functions in OpenMC's Python interface:: + + # Define continuous energy model as normal + model = openmc.Model() + ... + + # Convert model to multigroup (will auto-generate MGXS library if needed) + model.convert_to_multigroup() + + # Convert model to random ray and initialize random ray parameters + # to reasonable defaults based on the specifics of the geometry + model.convert_to_random_ray() + + # (Optional) Overlay source region decomposition mesh to improve fidelity of the + # random ray solver. Adjust 'n' for fidelity vs runtime. + n = 100 + mesh = openmc.RegularMesh() + mesh.dimension = (n, n, n) + mesh.lower_left = model.geometry.bounding_box.lower_left + mesh.upper_right = model.geometry.bounding_box.upper_right + model.settings.random_ray['source_region_meshes'] = [(mesh, [model.geometry.root_universe])] + + # (Optional) Improve fidelity of the random ray solver by enabling linear sources + model.settings.random_ray['source_shape'] = 'linear' + + # (Optional) Increase the number of rays/batch, to reduce uncertainty + model.settings.particles = 500 + +The above strategy first converts the continuous energy model to a multigroup +one using the :meth:`openmc.Model.convert_to_multigroup` method. By default, +this will internally run a coarsely converged continuous energy Monte Carlo +simulation to produce an estimated multigroup macroscopic cross section set for +each material specified in the model, and store this data into a multigroup +cross section library file (``mgxs.h5``) that can be used by the random ray +solver. + +The :meth:`openmc.Model.convert_to_random_ray` method enables random ray mode +and performs an analysis of the model geometry to determine reasonable values +for all required parameters. If default behavior is not satisfactory, the user +can manually adjust the settings in the :attr:`~openmc.Settings.random_ray` +dictionary in the :class:`openmc.Settings` as described in the sections below. + +Finally a few optional steps are shown. The first (recommended) step overlays a +mesh over the geometry to create smaller source regions so that source +resolution improves and the random ray solver becomes more accurate. Varying the +mesh resolution can be used to trade off between accuracy and runtime. +High-fidelity fission reactor simulation may require source region sizes below 1 +cm, while larger fixed source problems with some tolerance for error may be able +to use source regions of 10 or 100 cm. + +We also enable linear sources, which can improve the accuracy of the random ray +solver and/or allow for a much coarser mesh resolution to be overlaid. Finally, +the number of rays per batch is adjusted. The goal here is to ensure that the +source region miss rate is below 1%, which is reported by OpenMC at the end of +the simulation (or before via a warning if it is very high). + +.. warning:: + If using a mesh filter for tallying or weight window generation, ensure that + the same mesh is used for source region decomposition via + ``model.settings.random_ray['source_region_meshes']``. + ------------------------ Enabling Random Ray Mode ------------------------ @@ -557,29 +627,118 @@ variety of problem types (or through a multidimensional parameter sweep of design variables) with only modest errors and at greatly reduced cost as compared to using only continuous energy Monte Carlo. +~~~~~~~~~~~~ +The Easy Way +~~~~~~~~~~~~ + +The easiest way to generate a multigroup cross section library is to use the +:meth:`openmc.Model.convert_to_multigroup` method. This method will +automatically output a multigroup cross section library file (``mgxs.h5``) from +a continuous energy Monte Carlo model and alter the material definitions in the +model to use these multigroup cross sections. An example is given below:: + + # Assume we already have a working continuous energy model + model.convert_to_multigroup( + method="material_wise", + groups="CASMO-2", + nparticles=2000, + overwrite_mgxs_library=False, + mgxs_path="mgxs.h5", + correction=None + ) + +The most important parameter to set is the ``method`` parameter, which can be +either "stochastic_slab", "material_wise", or "infinite_medium". An overview +of these methods is given below: + +.. list-table:: Comparison of Automatic MGXS Generation Methods + :header-rows: 1 + :widths: 10 30 30 30 + + * - Method + - Description + - Pros + - Cons + * - ``material_wise`` (default) + - * Higher Fidelity + * Runs a CE simulation with the original geometry and source, tallying + cross sections with a material filter. + - * Typically the most accurate of the three methods + * Accurately captures (averaged over the full problem domain) + both spatial and resonance self shielding effects + - * Potentially slower as the full geometry must be run + * If a material is only present far from the source and doesn't get tallied + to in the CE simulation, the MGXS will be zero for that material. + * - ``stochastic_slab`` + - * Medium Fidelity + * Runs a CE simulation with a greatly simplified geometry, where materials + are randomly assigned to layers in a 1D "stochastic slab sandwich" geometry + - * Still captures resonant self shielding and resonance effects between materials + * Fast due to the simplified geometry + * Able to produce cross section data for all materials, regardless of how + far they are from the source in the original geometry + - * Does not capture most spatial self shielding effects, e.g., no lattice physics. + * - ``infinite_medium`` + - * Lower Fidelity + * Runs one CE simulation per material independently. Each simulation is just + an infinite medium slowing down problem, with an assumed external source term. + - * Simple + - * Poor accuracy (no spatial information, no lattice physics, no resonance effects + between materials) + * May hang if a material has a k-infinity greater than 1.0 + +When selecting a non-default energy group structure, you can manually define +group boundaries or specify the name of a known group structure (a list of which +can be found at :data:`openmc.mgxs.GROUP_STRUCTURES`). The ``nparticles`` +parameter can be adjusted upward to improve the fidelity of the generated cross +section library. The ``correction`` parameter can be set to ``"P0"`` to enable +P0 transport correction. The ``overwrite_mgxs_library`` parameter can be set to +``True`` to overwrite an existing MGXS library file, or ``False`` to skip +generation and use an existing library file. + +.. note:: + MGXS transport correction (via setting the ``correction`` parameter in the + :meth:`openmc.Model.convert_to_multigroup` method to ``"P0"``) may + result in negative in-group scattering cross sections, which can cause + numerical instability. To mitigate this, during a random ray solve OpenMC + will automatically apply + `diagonal stabilization `_ + with a :math:`\rho` default value of 1.0, which can be adjusted with the + ``settings.random_ray['diagonal_stabilization_rho']`` parameter. + +Ultimately, the methods described above are all just approximations. +Approximations in the generated MGXS data will fundamentally limit the potential +accuracy of the random ray solver. However, the methods described above are all +useful in that they can provide a good starting point for a random ray +simulation, and if more fidelity is needed the user may wish to follow the +instructions below or experiment with transport correction techniques to improve +the fidelity of the generated MGXS data. + +~~~~~~~~~~~~ +The Hard Way +~~~~~~~~~~~~ + We give here a quick summary of how to produce a multigroup cross section data file (``mgxs.h5``) from a starting point of a typical continuous energy Monte -Carlo input file. Notably, continuous energy input files define materials as a -mixture of nuclides with different densities, whereas multigroup materials are -simply defined by which name they correspond to in a ``mgxs.h5`` library file. +Carlo model. Notably, continuous energy models define materials as a mixture of +nuclides with different densities, whereas multigroup materials are simply +defined by which name they correspond to in a ``mgxs.h5`` library file. To generate the cross section data, we begin with a continuous energy Monte -Carlo input deck and add in the required tallies that will be needed to generate -our library. In this example, we will specify material-wise cross sections and a -two group energy decomposition:: +Carlo model and add in the tallies that are needed to generate our library. In +this example, we will specify material-wise cross sections and a two-group +energy decomposition:: # Define geometry ... - ... geometry = openmc.Geometry() ... - ... # Initialize MGXS library with a finished OpenMC geometry object mgxs_lib = openmc.mgxs.Library(geometry) # Pick energy group structure - groups = openmc.mgxs.EnergyGroups(openmc.mgxs.GROUP_STRUCTURES['CASMO-2']) + groups = openmc.mgxs.EnergyGroups('CASMO-2') mgxs_lib.energy_groups = groups # Disable transport correction @@ -587,7 +746,7 @@ two group energy decomposition:: # Specify needed cross sections for random ray mgxs_lib.mgxs_types = ['total', 'absorption', 'nu-fission', 'fission', - 'nu-scatter matrix', 'multiplicity matrix', 'chi'] + 'nu-scatter matrix', 'multiplicity matrix', 'chi'] # Specify a "cell" domain type for the cross section tally filters mgxs_lib.domain_type = "material" @@ -614,13 +773,13 @@ two group energy decomposition:: ... When selecting an energy decomposition, you can manually define group boundaries -or pick out a group structure already known to OpenMC (a list of which can be -found at :class:`openmc.mgxs.GROUP_STRUCTURES`). Once the above input deck has -been run, the resulting statepoint file will contain the needed flux and -reaction rate tally data so that a MGXS library file can be generated. Below is -the postprocessing script needed to generate the ``mgxs.h5`` library file given -a statepoint file (e.g., ``statepoint.100.h5``) file and summary file (e.g., -``summary.h5``) that resulted from running our previous example:: +or specify the name of known group structure (a list of which can be found at +:data:`openmc.mgxs.GROUP_STRUCTURES`). Once the above model has been run, the +resulting statepoint file will contain the needed flux and reaction rate tally +data so that a MGXS library file can be generated. Below is the postprocessing +script needed to generate the ``mgxs.h5`` library file given a statepoint file +(e.g., ``statepoint.100.h5``) file and summary file (e.g., ``summary.h5``) that +resulted from running our previous example:: import openmc @@ -628,10 +787,7 @@ a statepoint file (e.g., ``statepoint.100.h5``) file and summary file (e.g., geom = summary.geometry mats = summary.materials - statepoint_filename = 'statepoint.100.h5' - sp = openmc.StatePoint(statepoint_filename) - - groups = openmc.mgxs.EnergyGroups(openmc.mgxs.GROUP_STRUCTURES['CASMO-2']) + groups = openmc.mgxs.EnergyGroups('CASMO-2') mgxs_lib = openmc.mgxs.Library(geom) mgxs_lib.energy_groups = groups mgxs_lib.correction = None @@ -653,10 +809,10 @@ a statepoint file (e.g., ``statepoint.100.h5``) file and summary file (e.g., # Construct all tallies needed for the multi-group cross section library mgxs_lib.build_library() - mgxs_lib.load_from_statepoint(sp) + with openmc.StatePoint('statepoint.100.h5') as sp: + mgxs_lib.load_from_statepoint(sp) - names = [] - for mat in mgxs_lib.domains: names.append(mat.name) + names = [mat.name for mat in mgxs_lib.domains] # Create a MGXS File which can then be written to disk mgxs_file = mgxs_lib.create_mg_library(xs_type='macro', xsdata_names=names) @@ -665,8 +821,8 @@ a statepoint file (e.g., ``statepoint.100.h5``) file and summary file (e.g., mgxs_file.export_to_hdf5("mgxs.h5") Notably, the postprocessing script needs to match the same -:class:`openmc.mgxs.Library` settings that were used to generate the tallies, -but otherwise is able to discern the rest of the simulation details from the +:class:`openmc.mgxs.Library` settings that were used to generate the tallies but +is otherwise able to discern the rest of the simulation details from the statepoint and summary files. Once the postprocessing script is successfully run, the ``mgxs.h5`` file can be loaded by subsequent runs of OpenMC. @@ -701,11 +857,11 @@ multigroup library instead of defining their isotopic contents, as:: water_data = openmc.Macroscopic('Hot borated water') # Instantiate some Materials and register the appropriate Macroscopic objects - fuel= openmc.Material(name='UO2 (2.4%)') + fuel = openmc.Material(name='UO2 (2.4%)') fuel.set_density('macro', 1.0) fuel.add_macroscopic(fuel_data) - water= openmc.Material(name='Hot borated water') + water = openmc.Material(name='Hot borated water') water.set_density('macro', 1.0) water.add_macroscopic(water_data) diff --git a/docs/source/usersguide/variance_reduction.rst b/docs/source/usersguide/variance_reduction.rst index f8ee9c35c..3256fa35f 100644 --- a/docs/source/usersguide/variance_reduction.rst +++ b/docs/source/usersguide/variance_reduction.rst @@ -88,59 +88,66 @@ random ray mode can be found in the :ref:`Random Ray User Guide `. ray solver. A high level overview of the current workflow for generation of weight windows with FW-CADIS using random ray is given below. -1. Produce approximate multigroup cross section data (stored in a ``mgxs.h5`` - library). There is more information on generating multigroup cross sections - via OpenMC in the :ref:`multigroup materials ` user guide, and a - specific example of generating cross section data for use with random ray in - the :ref:`random ray MGXS guide `. +1. Begin by making a deepy copy of your continuous energy Python model and then + convert the copy to be multigroup and use the random ray transport solver. + The conversion process can largely be automated as described in more detail + in the :ref:`random ray quick start guide `, summarized below:: -2. Make a copy of your continuous energy Python input file. You'll edit the new - file to work in multigroup mode with random ray for producing weight windows. + # Define continuous energy model + ce_model = openmc.pwr_pin_cell() # example, replace with your model -3. Adjust the material definitions in your new multigroup Python file to utilize - the multigroup cross sections instead of nuclide-wise continuous energy data. - There is a specific example of making this conversion in the :ref:`random ray - MGXS guide `. + # Make a copy to convert to multigroup and random ray + model = copy.deepcopy(ce_model) -4. Configure OpenMC to run in random ray mode (by adding several standard random - ray input flags and settings to the :attr:`openmc.Settings.random_ray` - dictionary). More information can be found in the :ref:`Random Ray User - Guide `. + # Convert model to multigroup (will auto-generate MGXS library if needed) + model.convert_to_multigroup() -5. Add in a :class:`~openmc.WeightWindowGenerator` in a similar manner as for + # Convert model to random ray and initialize random ray parameters + # to reasonable defaults based on the specifics of the geometry + model.convert_to_random_ray() + + # (Optional) Overlay source region decomposition mesh to improve fidelity of the + # random ray solver. Adjust 'n' for fidelity vs runtime. + n = 10 + mesh = openmc.RegularMesh() + mesh.dimension = (n, n, n) + mesh.lower_left = model.geometry.bounding_box.lower_left + mesh.upper_right = model.geometry.bounding_box.upper_right + model.settings.random_ray['source_region_meshes'] = [(mesh, [model.geometry.root_universe])] + + # (Optional) Improve fidelity of the random ray solver by enabling linear sources + model.settings.random_ray['source_shape'] = 'linear' + + # (Optional) Increase the number of rays/batch, to reduce uncertainty + model.settings.particles = 500 + + If you need to improve the fidelity of the MGXS library, there is more + information on generating multigroup cross sections via OpenMC in the + :ref:`random ray MGXS guide `. + +2. Add in a :class:`~openmc.WeightWindowGenerator` in a similar manner as for MAGIC generation with Monte Carlo and set the :attr:`method` attribute set to ``"fw_cadis"``:: - # Define weight window spatial mesh - ww_mesh = openmc.RegularMesh() - ww_mesh.dimension = (10, 10, 10) - ww_mesh.lower_left = (0.0, 0.0, 0.0) - ww_mesh.upper_right = (100.0, 100.0, 100.0) - - # Create weight window object and adjust parameters + # Create weight window object and adjust parameters, using the same mesh + # we used for source region decomposition wwg = openmc.WeightWindowGenerator( method='fw_cadis', - mesh=ww_mesh, + mesh=mesh, max_realizations=settings.batches ) # Add generator to openmc.settings object settings.weight_window_generators = wwg - .. warning:: If using FW-CADIS weight window generation, ensure that the selected weight window mesh does not subdivide any source regions in the problem. This can - be ensured by assigning the weight window tally mesh to the root universe so - as to create source region boundaries that conform to the mesh, as in the - example below. + be ensured by using the same mesh for both source region subdivision (i.e., + assigning to ``model.settings.random_ray['source_region_meshes']``) and for + weight window generation. -:: - - root = model.geometry.root_universe - settings.random_ray['source_region_meshes'] = [(ww_mesh, [root])] - -6. When running your multigroup random ray input deck, OpenMC will automatically +3. When running your multigroup random ray input deck, OpenMC will automatically run a forward solve followed by an adjoint solve, with a ``weight_windows.h5`` file generated at the end. The ``weight_windows.h5`` file will contain FW-CADIS generated weight windows. This file can be used in diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index 39d87d663..656b0354a 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -58,6 +58,7 @@ public: SourceRegionHandle get_subdivided_source_region_handle( int64_t sr, int mesh_bin, Position r, double dist, Direction u); void finalize_discovered_source_regions(); + void apply_transport_stabilization(); int64_t n_source_regions() const { return source_regions_.n_source_regions(); @@ -71,6 +72,9 @@ public: // Static Data members static bool volume_normalized_flux_tallies_; static bool adjoint_; // If the user wants outputs based on the adjoint flux + static double + diagonal_stabilization_rho_; // Adjusts strength of diagonal stabilization + // for transport corrected MGXS data // Static variables to store source region meshes and domains static std::unordered_map>> @@ -127,6 +131,12 @@ public: std::unordered_map source_region_map_; + // If transport corrected MGXS data is being used, there may be negative + // in-group scattering cross sections that can result in instability in MOC + // and random ray if used naively. This flag enables a stabilization + // technique. + bool is_transport_stabilization_needed_ {false}; + protected: //---------------------------------------------------------------------------- // Methods diff --git a/openmc/model/model.py b/openmc/model/model.py index e8558f4ad..260059f4a 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1,9 +1,12 @@ from __future__ import annotations from collections.abc import Iterable, Sequence +import copy from functools import lru_cache from pathlib import Path import math from numbers import Integral, Real +import random +import re from tempfile import NamedTemporaryFile, TemporaryDirectory import warnings @@ -1439,3 +1442,482 @@ class Model: self.materials = openmc.Materials( self.geometry.get_all_materials().values() ) + + def _generate_infinite_medium_mgxs(self, groups, nparticles, mgxs_path, correction): + """Generate a MGXS library by running multiple OpenMC simulations, each + representing an infinite medium simulation of a single isolated + material. A discrete source is used to sample particles, with an equal + strength spread across each of the energy groups. This is a highly naive + method that ignores all spatial self shielding effects and all resonance + shielding effects between materials. + + Parameters + ---------- + groups : openmc.mgxs.EnergyGroups + Energy group structure for the MGXS. + mgxs_path : path-like + Filename for the MGXS HDF5 file. + """ + warnings.warn("The infinite medium method of generating MGXS may hang " + "if a material has a k-infinity > 1.0.") + mgxs_sets = [] + for material in self.materials: + openmc.reset_auto_ids() + model = openmc.Model() + + # Set materials on the model + model.materials = [material] + + # Settings + model.settings.batches = 100 + model.settings.particles = nparticles + model.settings.run_mode = 'fixed source' + + # Make a discrete source that is uniform over the bins of the group structure + n_groups = groups.num_groups + midpoints = [] + strengths = [] + for i in range(n_groups): + bounds = groups.get_group_bounds(i+1) + midpoints.append((bounds[0] + bounds[1]) / 2.0) + strengths.append(1.0) + + energy_distribution = openmc.stats.Discrete(x=midpoints, p=strengths) + model.settings.source = openmc.IndependentSource( + space=openmc.stats.Point(), energy=energy_distribution) + model.settings.output = {'summary': True, 'tallies': False} + + # Geometry + box = openmc.model.RectangularPrism( + 100000.0, 100000.0, boundary_type='reflective') + name = material.name + infinite_cell = openmc.Cell(name=name, fill=material, region=-box) + infinite_universe = openmc.Universe(name=name, cells=[infinite_cell]) + model.geometry.root_universe = infinite_universe + + # Add MGXS Tallies + + # Initialize MGXS library with a finished OpenMC geometry object + mgxs_lib = openmc.mgxs.Library(model.geometry) + + # Pick energy group structure + mgxs_lib.energy_groups = groups + + # Disable transport correction + mgxs_lib.correction = correction + + # Specify needed cross sections for random ray + if correction == 'P0': + mgxs_lib.mgxs_types = [ + 'nu-transport', 'absorption', 'nu-fission', 'fission', + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' + ] + elif correction is None: + mgxs_lib.mgxs_types = [ + 'total', 'absorption', 'nu-fission', 'fission', + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' + ] + + # Specify a "cell" domain type for the cross section tally filters + mgxs_lib.domain_type = "material" + + # Specify the cell domains over which to compute multi-group cross sections + mgxs_lib.domains = model.geometry.get_all_materials().values() + + # Do not compute cross sections on a nuclide-by-nuclide basis + mgxs_lib.by_nuclide = False + + # Check the library - if no errors are raised, then the library is satisfactory. + mgxs_lib.check_library_for_openmc_mgxs() + + # Construct all tallies needed for the multi-group cross section library + mgxs_lib.build_library() + + # Create a "tallies.xml" file for the MGXS Library + mgxs_lib.add_to_tallies_file(model.tallies, merge=True) + + # Run + statepoint_filename = model.run() + + # Load MGXS + with openmc.StatePoint(statepoint_filename) as sp: + mgxs_lib.load_from_statepoint(sp) + + # Create a MGXS File which can then be written to disk + mgxs_set = mgxs_lib.get_xsdata(domain=material, xsdata_name=name) + mgxs_sets.append(mgxs_set) + + # Write the file to disk + mgxs_file = openmc.MGXSLibrary(energy_groups=groups) + for mgxs_set in mgxs_sets: + mgxs_file.add_xsdata(mgxs_set) + mgxs_file.export_to_hdf5(mgxs_path) + + @staticmethod + def _create_stochastic_slab_geometry(materials, cell_thickness=1.0, num_repeats=100): + """Create a geometry representing a stochastic "sandwich" of materials in a + layered slab geometry. To reduce the impact of the order of materials in + the slab, the materials are applied to 'num_repeats' different randomly + positioned layers of 'cell_thickness' each. + + Parameters + ---------- + materials : list of openmc.Material + List of materials to assign. Each material will appear exactly num_repeats times, + then the ordering is randomly shuffled. + cell_thickness : float, optional + Thickness of each lattice cell in x (default 1.0 cm). + num_repeats : int, optional + Number of repeats for each material (default 100). + + Returns + ------- + geometry : openmc.Geometry + The constructed geometry. + box : openmc.stats.Box + A spatial sampling distribution covering the full slab domain. + """ + if not materials: + raise ValueError("At least one material must be provided.") + + num_materials = len(materials) + total_cells = num_materials * num_repeats + total_width = total_cells * cell_thickness + + # Generate an infinite cell/universe for each material + universes = [] + for i in range(num_materials): + cell = openmc.Cell(fill=materials[i]) + universes.append(openmc.Universe(cells=[cell])) + + # Make a list of randomized material idx assignments for the stochastic slab + assignments = list(range(num_materials)) * num_repeats + random.seed(42) + random.shuffle(assignments) + + # Create a list of the (randomized) universe assignments to be used + # when defining the problem lattice. + lattice_entries = [universes[m] for m in assignments] + + # Create the RectLattice for the 1D material variation in x. + lattice = openmc.RectLattice() + lattice.pitch = (cell_thickness, total_width, total_width) + lattice.lower_left = (0.0, 0.0, 0.0) + lattice.universes = [[lattice_entries]] + lattice.outer = universes[0] + + # Define the six outer surfaces with reflective boundary conditions + rpp = openmc.model.RectangularParallelepiped( + 0.0, total_width, 0.0, total_width, 0.0, total_width, + boundary_type='reflective' + ) + + # Create an outer cell that fills with the lattice. + outer_cell = openmc.Cell(fill=lattice, region=-rpp) + + # Build the geometry + geometry = openmc.Geometry([outer_cell]) + + # Define the spatial distribution that covers the full cubic domain + box = openmc.stats.Box(*outer_cell.bounding_box) + + return geometry, box + + def _generate_stochastic_slab_mgxs(self, groups, nparticles, mgxs_path, correction) -> None: + """Generate MGXS assuming a stochastic "sandwich" of materials in a layered + slab geometry. While geometry-specific spatial shielding effects are not + captured, this method can be useful when the geometry has materials only + found far from the source region that the "material_wise" method would + not be capable of generating cross sections for. Conversely, this method + will generate cross sections for all materials in the problem regardless + of type. If this is a fixed source problem, a discrete source is used to + sample particles, with an equal strength spread across each of the + energy groups. + + Parameters + ---------- + groups : openmc.mgxs.EnergyGroups + Energy group structure for the MGXS. + mgxs_path : path-like + Filename for the MGXS HDF5 file. + """ + openmc.reset_auto_ids() + model = openmc.Model() + model.materials = self.materials + + # Settings + model.settings.batches = 200 + model.settings.inactive = 100 + model.settings.particles = nparticles + model.settings.output = {'summary': True, 'tallies': False} + model.settings.run_mode = self.settings.run_mode + + # Stochastic slab geometry + model.geometry, spatial_distribution = Model._create_stochastic_slab_geometry( + model.materials) + + # Make a discrete source that is uniform over the bins of the group structure + n_groups = groups.num_groups + midpoints = [] + strengths = [] + for i in range(n_groups): + bounds = groups.get_group_bounds(i+1) + midpoints.append((bounds[0] + bounds[1]) / 2.0) + strengths.append(1.0) + + energy_distribution = openmc.stats.Discrete(x=midpoints, p=strengths) + model.settings.source = [openmc.IndependentSource( + space=spatial_distribution, energy=energy_distribution, strength=1.0)] + + model.settings.output = {'summary': True, 'tallies': False} + + # Add MGXS Tallies + + # Initialize MGXS library with a finished OpenMC geometry object + mgxs_lib = openmc.mgxs.Library(model.geometry) + + # Pick energy group structure + mgxs_lib.energy_groups = groups + + # Disable transport correction + mgxs_lib.correction = correction + + # Specify needed cross sections for random ray + if correction == 'P0': + mgxs_lib.mgxs_types = ['nu-transport', 'absorption', 'nu-fission', 'fission', + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi'] + elif correction is None: + mgxs_lib.mgxs_types = ['total', 'absorption', 'nu-fission', 'fission', + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi'] + + # Specify a "cell" domain type for the cross section tally filters + mgxs_lib.domain_type = "material" + + # Specify the cell domains over which to compute multi-group cross sections + mgxs_lib.domains = model.geometry.get_all_materials().values() + + # Do not compute cross sections on a nuclide-by-nuclide basis + mgxs_lib.by_nuclide = False + + # Check the library - if no errors are raised, then the library is satisfactory. + mgxs_lib.check_library_for_openmc_mgxs() + + # Construct all tallies needed for the multi-group cross section library + mgxs_lib.build_library() + + # Create a "tallies.xml" file for the MGXS Library + mgxs_lib.add_to_tallies_file(model.tallies, merge=True) + + # Run + statepoint_filename = model.run() + + # Load MGXS + with openmc.StatePoint(statepoint_filename) as sp: + mgxs_lib.load_from_statepoint(sp) + + names = [mat.name for mat in mgxs_lib.domains] + + # Create a MGXS File which can then be written to disk + mgxs_file = mgxs_lib.create_mg_library(xs_type='macro', xsdata_names=names) + mgxs_file.export_to_hdf5(mgxs_path) + + def _generate_material_wise_mgxs(self, groups, nparticles, mgxs_path, correction) -> None: + """Generate a material-wise MGXS library for the model by running the + original continuous energy OpenMC simulation of the full material + geometry and source, and tally MGXS data for each material. This method + accurately conserves reaction rates totaled over the entire simulation + domain. However, when the geometry has materials only found far from the + source region, it is possible the Monte Carlo solver may not be able to + score any tallies to these material types, thus resulting in zero cross + section values for these materials. For such cases, the "stochastic + slab" method may be more appropriate. + + Parameters + ---------- + groups : openmc.mgxs.EnergyGroups + Energy group structure for the MGXS. + mgxs_path : str + Filename for the MGXS HDF5 file. + """ + openmc.reset_auto_ids() + model = copy.deepcopy(self) + model.tallies = openmc.Tallies() + + # Settings + model.settings.batches = 200 + model.settings.inactive = 100 + model.settings.particles = nparticles + model.settings.output = {'summary': True, 'tallies': False} + + # Add MGXS Tallies + + # Initialize MGXS library with a finished OpenMC geometry object + mgxs_lib = openmc.mgxs.Library(model.geometry) + + # Pick energy group structure + mgxs_lib.energy_groups = groups + + # Disable transport correction + mgxs_lib.correction = correction + + # Specify needed cross sections for random ray + if correction == 'P0': + mgxs_lib.mgxs_types = [ + 'nu-transport', 'absorption', 'nu-fission', 'fission', + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' + ] + elif correction is None: + mgxs_lib.mgxs_types = [ + 'total', 'absorption', 'nu-fission', 'fission', + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' + ] + + # Specify a "cell" domain type for the cross section tally filters + mgxs_lib.domain_type = "material" + + # Specify the cell domains over which to compute multi-group cross sections + mgxs_lib.domains = model.geometry.get_all_materials().values() + + # Do not compute cross sections on a nuclide-by-nuclide basis + mgxs_lib.by_nuclide = False + + # Check the library - if no errors are raised, then the library is satisfactory. + mgxs_lib.check_library_for_openmc_mgxs() + + # Construct all tallies needed for the multi-group cross section library + mgxs_lib.build_library() + + # Create a "tallies.xml" file for the MGXS Library + mgxs_lib.add_to_tallies_file(model.tallies, merge=True) + + # Run + statepoint_filename = model.run() + + # Load MGXS + with openmc.StatePoint(statepoint_filename) as sp: + mgxs_lib.load_from_statepoint(sp) + + names = [mat.name for mat in mgxs_lib.domains] + + # Create a MGXS File which can then be written to disk + mgxs_file = mgxs_lib.create_mg_library( + xs_type='macro', xsdata_names=names) + mgxs_file.export_to_hdf5(mgxs_path) + + def convert_to_multigroup(self, method="material_wise", groups='CASMO-2', + nparticles=2000, overwrite_mgxs_library=False, + mgxs_path: PathLike = "mgxs.h5", correction=None): + """Convert all materials from continuous energy to multigroup. + + If no MGXS data library file is found, generate one using one or more + continuous energy Monte Carlo simulations. + + Parameters + ---------- + method : {"material_wise", "stochastic_slab", "infinite_medium"}, optional + Method to generate the MGXS. + groups : openmc.mgxs.EnergyGroups or str, optional + Energy group structure for the MGXS or the name of the group + structure (based on keys from openmc.mgxs.GROUP_STRUCTURES). + mgxs_path : str, optional + Filename of the mgxs.h5 library file. + correction : str, optional + Transport correction to apply to the MGXS. Options are None and + "P0". + """ + if isinstance(groups, str): + groups = openmc.mgxs.EnergyGroups(groups) + + # Make sure all materials have a name, and that the name is a valid HDF5 + # dataset name + for material in self.materials: + if material.name is None: + material.name = f"material {material.id}" + material.name = re.sub(r'[^a-zA-Z0-9]', '_', material.name) + + # If needed, generate the needed MGXS data library file + if not Path(mgxs_path).is_file() or overwrite_mgxs_library: + if method == "infinite_medium": + self._generate_infinite_medium_mgxs( + groups, nparticles, mgxs_path, correction) + elif method == "material_wise": + self._generate_material_wise_mgxs( + groups, nparticles, mgxs_path, correction) + elif method == "stochastic_slab": + self._generate_stochastic_slab_mgxs( + groups, nparticles, mgxs_path, correction) + else: + raise ValueError( + f'MGXS generation method "{method}" not recognized') + else: + print(f'Existing MGXS library file "{mgxs_path}" will be used') + + # Convert all continuous energy materials to multigroup + self.materials.cross_sections = mgxs_path + for material in self.materials: + material.set_density('macro', 1.0) + material._nuclides = [] + material._sab = [] + material.add_macroscopic(material.name) + + self.settings.energy_mode = 'multi-group' + + def convert_to_random_ray(self): + """Convert a multigroup model to use random ray. + + This method determines values for the needed settings and adds them to + the settings.random_ray dictionary so as to enable random ray mode. The + settings that are populated are: + + - 'ray_source' (openmc.IndependentSource): Where random ray starting + points are sampled from. + - 'distance_inactive' (float): The "dead zone" distance at the beginning + of the ray. + - 'distance_active' (float): The "active" distance of the ray + - 'particles' (int): Number of rays to simulate + + The method will determine reasonable defaults for each of the above + variables based on analysis of the model's geometry. The function will + have no effect if the random ray dictionary is already defined in the + model settings. + """ + # If the random ray dictionary is already set, don't overwrite it + if self.settings.random_ray: + warnings.warn("Random ray conversion skipped as " + "settings.random_ray dictionary is already set.") + return + + if self.settings.energy_mode != 'multi-group': + raise ValueError( + "Random ray conversion failed: energy mode must be " + "'multi-group'. Use convert_to_multigroup() first." + ) + + # Helper function for detecting infinity + def _replace_infinity(value): + if np.isinf(value): + return 1.0 if value > 0 else -1.0 + return value + + # Get a bounding box for sampling rays. We can utilize the geometry's bounding box + # though for 2D problems we need to detect the infinities and replace them with an + # arbitrary finite value. + bounding_box = self.geometry.bounding_box + lower_left = [_replace_infinity(v) for v in bounding_box.lower_left] + upper_right = [_replace_infinity(v) for v in bounding_box.upper_right] + uniform_dist_ray = openmc.stats.Box(lower_left, upper_right) + rr_source = openmc.IndependentSource(space=uniform_dist_ray) + self.settings.random_ray['ray_source'] = rr_source + + # For the dead zone and active length, a reasonable guess is the larger of either: + # 1) The maximum chord length through the geometry (as defined by its bounding box) + # 2) 30 cm + # Then, set the active length to be 5x longer than the dead zone length, for the sake of efficiency. + chord_length = np.array(upper_right) - np.array(lower_left) + max_length = max(np.linalg.norm(chord_length), 30.0) + + self.settings.random_ray['distance_inactive'] = max_length + self.settings.random_ray['distance_active'] = 5 * max_length + + # Take a wild guess as to how many rays are needed + self.settings.particles = 2 * int(max_length) diff --git a/openmc/settings.py b/openmc/settings.py index 17c24ba81..a2bf51a51 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -187,6 +187,17 @@ class Settings: or openmc.Universe. The mesh will be applied to the listed domains to subdivide source regions so as to improve accuracy and/or conform with tally meshes. + :diagonal_stabilization_rho: + The rho factor for use with diagonal stabilization. This technique is + applied when negative diagonal (in-group) elements are detected in + the scattering matrix of input MGXS data, which is a common feature + of transport corrected MGXS data. The default is 1.0, which ensures + no negative diagonal elements are present in the iteration matrix and + thus stabilizes the simulation. A value of 0.0 will disable diagonal + stabilization. Values between 0.0 and 1.0 will apply a degree of + stabilization, which may be desirable as stronger diagonal stabilization + also tends to dampen the convergence rate of the solver, thus requiring + more iterations to converge. .. versionadded:: 0.15.0 resonance_scattering : dict @@ -1177,6 +1188,10 @@ class Settings: elif key == 'sample_method': cv.check_value('sample method', value, ('prng', 'halton')) + elif key == 'diagonal_stabilization_rho': + cv.check_type('diagonal stabilization rho', value, Real) + cv.check_greater_than('diagonal stabilization rho', + value, 0.0, True) else: raise ValueError(f'Unable to set random ray to "{key}" which is ' 'unsupported by OpenMC') @@ -2018,7 +2033,7 @@ class Settings: if elem is not None: self.random_ray = {} for child in elem: - if child.tag in ('distance_inactive', 'distance_active'): + if child.tag in ('distance_inactive', 'distance_active', 'diagonal_stabilization_rho'): self.random_ray[child.tag] = float(child.text) elif child.tag == 'source': source = SourceBase.from_xml_element(child) diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 33651574f..ff8e5d232 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -30,6 +30,7 @@ RandomRayVolumeEstimator FlatSourceDomain::volume_estimator_ { RandomRayVolumeEstimator::HYBRID}; bool FlatSourceDomain::volume_normalized_flux_tallies_ {false}; bool FlatSourceDomain::adjoint_ {false}; +double FlatSourceDomain::diagonal_stabilization_rho_ {1.0}; std::unordered_map>> FlatSourceDomain::mesh_domain_map_; @@ -1106,6 +1107,11 @@ void FlatSourceDomain::flatten_xs() double sigma_s = m.get_xs(MgxsType::NU_SCATTER, g_in, &g_out, NULL, NULL, t, a); sigma_s_.push_back(sigma_s); + // For transport corrected XS data, diagonal elements may be negative. + // In this case, set a flag to enable transport stabilization for the + // simulation. + if (g_out == g_in && sigma_s < 0.0) + is_transport_stabilization_needed_ = true; } } else { sigma_t_.push_back(0); @@ -1427,4 +1433,53 @@ void FlatSourceDomain::finalize_discovered_source_regions() discovered_source_regions_.clear(); } +// This is the "diagonal stabilization" technique developed by Gunow et al. in: +// +// Geoffrey Gunow, Benoit Forget, Kord Smith, Stabilization of multi-group +// neutron transport with transport-corrected cross-sections, Annals of Nuclear +// Energy, Volume 126, 2019, Pages 211-219, ISSN 0306-4549, +// https://doi.org/10.1016/j.anucene.2018.10.036. +void FlatSourceDomain::apply_transport_stabilization() +{ + // Don't do anything if all in-group scattering + // cross sections are positive + if (!is_transport_stabilization_needed_) { + return; + } + + // Apply the stabilization factor to all source elements +#pragma omp parallel for + for (int64_t sr = 0; sr < n_source_regions(); sr++) { + int material = source_regions_.material(sr); + if (material == MATERIAL_VOID) { + continue; + } + for (int g = 0; g < negroups_; g++) { + // Only apply stabilization if the diagonal (in-group) scattering XS is + // negative + double sigma_s = + sigma_s_[material * negroups_ * negroups_ + g * negroups_ + g]; + if (sigma_s < 0.0) { + double sigma_t = sigma_t_[material * negroups_ + g]; + double phi_new = source_regions_.scalar_flux_new(sr, g); + double phi_old = source_regions_.scalar_flux_old(sr, g); + + // Equation 18 in the above Gunow et al. 2019 paper. For a default + // rho of 1.0, this ensures there are no negative diagonal elements + // in the iteration matrix. A lesser rho could be used (or exposed + // as a user input parameter) to reduce the negative impact on + // convergence rate though would need to be experimentally tested to see + // if it doesn't become unstable. rho = 1.0 is good as it gives the + // highest assurance of stability, and the impacts on convergence rate + // are pretty mild. + double D = diagonal_stabilization_rho_ * sigma_s / sigma_t; + + // Equation 16 in the above Gunow et al. 2019 paper + source_regions_.scalar_flux_new(sr, g) = + (phi_new - D * phi_old) / (1.0 - D); + } + } + } +} + } // namespace openmc diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index 36517bee4..60b00a5be 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -478,6 +478,9 @@ void RandomRaySimulation::simulate() // Add source to scalar flux, compute number of FSR hits int64_t n_hits = domain_->add_source_to_scalar_flux(); + // Apply transport stabilization factors + domain_->apply_transport_stabilization(); + if (settings::run_mode == RunMode::EIGENVALUE) { // Compute random ray k-eff k_eff_ = domain_->compute_k_eff(k_eff_); @@ -577,17 +580,23 @@ void RandomRaySimulation::print_results_random_ray( header("Simulation Statistics", 4); fmt::print( " Total Iterations = {}\n", settings::n_batches); - fmt::print(" Flat Source Regions (FSRs) = {}\n", n_source_regions); fmt::print( - " FSRs Containing External Sources = {}\n", n_external_source_regions); + " Number of Rays per Iteration = {}\n", settings::n_particles); + fmt::print(" Inactive Distance = {} cm\n", + RandomRay::distance_inactive_); + fmt::print(" Active Distance = {} cm\n", + RandomRay::distance_active_); + fmt::print(" Source Regions (SRs) = {}\n", n_source_regions); + fmt::print( + " SRs Containing External Sources = {}\n", n_external_source_regions); fmt::print(" Total Geometric Intersections = {:.4e}\n", static_cast(total_geometric_intersections)); fmt::print(" Avg per Iteration = {:.4e}\n", static_cast(total_geometric_intersections) / settings::n_batches); - fmt::print(" Avg per Iteration per FSR = {:.2f}\n", + fmt::print(" Avg per Iteration per SR = {:.2f}\n", static_cast(total_geometric_intersections) / static_cast(settings::n_batches) / n_source_regions); - fmt::print(" Avg FSR Miss Rate per Iteration = {:.4f}%\n", avg_miss_rate); + fmt::print(" Avg SR Miss Rate per Iteration = {:.4f}%\n", avg_miss_rate); fmt::print(" Energy Groups = {}\n", negroups); fmt::print( " Total Integrations = {:.4e}\n", total_integrations); @@ -613,6 +622,33 @@ void RandomRaySimulation::print_results_random_ray( std::string adjoint_true = (FlatSourceDomain::adjoint_) ? "ON" : "OFF"; fmt::print(" Adjoint Flux Mode = {}\n", adjoint_true); + std::string shape; + switch (RandomRay::source_shape_) { + case RandomRaySourceShape::FLAT: + shape = "Flat"; + break; + case RandomRaySourceShape::LINEAR: + shape = "Linear"; + break; + case RandomRaySourceShape::LINEAR_XY: + shape = "Linear XY"; + break; + default: + fatal_error("Invalid random ray source shape"); + } + fmt::print(" Source Shape = {}\n", shape); + std::string sample_method = + (RandomRay::sample_method_ == RandomRaySampleMethod::PRNG) ? "PRNG" + : "Halton"; + fmt::print(" Sample Method = {}\n", sample_method); + + if (domain_->is_transport_stabilization_needed_) { + fmt::print(" Transport XS Stabilization Used = YES (rho = {:.3f})\n", + FlatSourceDomain::diagonal_stabilization_rho_); + } else { + fmt::print(" Transport XS Stabilization Used = NO\n"); + } + header("Timing Statistics", 4); show_time("Total time for initialization", time_initialize.elapsed()); show_time("Reading cross sections", time_read_xs.elapsed(), 1); diff --git a/src/settings.cpp b/src/settings.cpp index 49b6590ec..53fcdec38 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -345,6 +345,15 @@ void get_run_parameters(pugi::xml_node node_base) } } } + if (check_for_node(random_ray_node, "diagonal_stabilization_rho")) { + FlatSourceDomain::diagonal_stabilization_rho_ = std::stod( + get_node_value(random_ray_node, "diagonal_stabilization_rho")); + if (FlatSourceDomain::diagonal_stabilization_rho_ < 0.0 || + FlatSourceDomain::diagonal_stabilization_rho_ > 1.0) { + fatal_error("Random ray diagonal stabilization rho factor must be " + "between 0 and 1"); + } + } } } diff --git a/tests/regression_tests/mgxs_library_ce_to_mg/test.py b/tests/regression_tests/mgxs_library_ce_to_mg/test.py index 4dff67323..48a715997 100644 --- a/tests/regression_tests/mgxs_library_ce_to_mg/test.py +++ b/tests/regression_tests/mgxs_library_ce_to_mg/test.py @@ -40,8 +40,8 @@ class MGXSTestHarness(PyAPITestHarness): # Build MG Inputs # Get data needed to execute Library calculations. - sp = openmc.StatePoint(self._sp_name) - self.mgxs_lib.load_from_statepoint(sp) + with openmc.StatePoint(self._sp_name) as sp: + self.mgxs_lib.load_from_statepoint(sp) self._model.mgxs_file, self._model.materials, \ self._model.geometry = self.mgxs_lib.create_mg_mode() @@ -55,11 +55,6 @@ class MGXSTestHarness(PyAPITestHarness): self._model.export_to_model_xml() self._model.mgxs_file.export_to_hdf5() - # Enforce closing statepoint and summary files so HDF5 - # does not throw an error during the next OpenMC execution - sp._f.close() - sp._summary._f.close() - # Re-run MG mode. if config['mpi']: mpi_args = [config['mpiexec'], '-n', config['mpi_np']] diff --git a/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/test.py b/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/test.py index ee0cdf0d9..a77ad2429 100644 --- a/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/test.py +++ b/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/test.py @@ -40,8 +40,8 @@ class MGXSTestHarness(PyAPITestHarness): # Build MG Inputs # Get data needed to execute Library calculations. - sp = openmc.StatePoint(self._sp_name) - self.mgxs_lib.load_from_statepoint(sp) + with openmc.StatePoint(self._sp_name) as sp: + self.mgxs_lib.load_from_statepoint(sp) self._model.mgxs_file, self._model.materials, \ self._model.geometry = self.mgxs_lib.create_mg_mode() @@ -55,11 +55,6 @@ class MGXSTestHarness(PyAPITestHarness): self._model.export_to_model_xml() self._model.mgxs_file.export_to_hdf5() - # Enforce closing statepoint and summary files so HDF5 - # does not throw an error during the next OpenMC execution - sp._f.close() - sp._summary._f.close() - # Re-run MG mode. if config['mpi']: mpi_args = [config['mpiexec'], '-n', config['mpi_np']] diff --git a/tests/regression_tests/random_ray_auto_convert/__init__.py b/tests/regression_tests/random_ray_auto_convert/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat new file mode 100644 index 000000000..02be4ea7a --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat @@ -0,0 +1,64 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat b/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat new file mode 100644 index 000000000..a0d7fc545 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.796949E-01 1.055316E-02 diff --git a/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat new file mode 100644 index 000000000..02be4ea7a --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat @@ -0,0 +1,64 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat b/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat new file mode 100644 index 000000000..ebf510cfc --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.375068E-01 7.015839E-03 diff --git a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat new file mode 100644 index 000000000..02be4ea7a --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat @@ -0,0 +1,64 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat new file mode 100644 index 000000000..2f444fad3 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.499679E-01 8.107614E-03 diff --git a/tests/regression_tests/random_ray_auto_convert/test.py b/tests/regression_tests/random_ray_auto_convert/test.py new file mode 100644 index 000000000..fa7f2f17f --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert/test.py @@ -0,0 +1,54 @@ +import os + +import openmc +from openmc.examples import pwr_pin_cell +from openmc import RegularMesh +from openmc.utility_funcs import change_directory +import pytest + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +@pytest.mark.parametrize("method", ["material_wise", "stochastic_slab", "infinite_medium"]) +def test_random_ray_auto_convert(method): + with change_directory(method): + openmc.reset_auto_ids() + + # Start with a normal continuous energy model + model = pwr_pin_cell() + + # Convert to a multi-group model + model.convert_to_multigroup( + method=method, groups='CASMO-2', nparticles=30, + overwrite_mgxs_library=False, mgxs_path="mgxs.h5" + ) + + # Convert to a random ray model + model.convert_to_random_ray() + + # Set the number of particles + model.settings.particles = 100 + + # Overlay a basic 2x2 mesh + n = 2 + mesh = RegularMesh() + mesh.dimension = (n, n) + bbox = model.geometry.bounding_box + mesh.lower_left = (bbox.lower_left[0], bbox.lower_left[1]) + mesh.upper_right = (bbox.upper_right[0], bbox.upper_right[1]) + model.settings.random_ray['source_region_meshes'] = [ + (mesh, [model.geometry.root_universe])] + + # Set the source shape to linear + model.settings.random_ray['source_shape'] = 'linear' + + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/__init__.py b/tests/regression_tests/random_ray_diagonal_stabilization/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat b/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat new file mode 100644 index 000000000..4d4ed76dc --- /dev/null +++ b/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat @@ -0,0 +1,65 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 20 + 15 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + 0.5 + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat b/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat new file mode 100644 index 000000000..c6ce6aab9 --- /dev/null +++ b/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.152917E-01 1.430362E-02 diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/test.py b/tests/regression_tests/random_ray_diagonal_stabilization/test.py new file mode 100644 index 000000000..c7a1c9f7c --- /dev/null +++ b/tests/regression_tests/random_ray_diagonal_stabilization/test.py @@ -0,0 +1,61 @@ +import os + +from openmc.examples import pwr_pin_cell +from openmc import RegularMesh + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +def test_random_ray_diagonal_stabilization(): + # Start with a normal continuous energy model + model = pwr_pin_cell() + + # Convert to a multi-group model, with 70 group XS + # and transport correction enabled. This will generate + # MGXS data with some negatives on the diagonal, in order + # to trigger diagonal correction. + model.convert_to_multigroup( + method='material_wise', groups='CASMO-70', nparticles=30, + overwrite_mgxs_library=True, mgxs_path="mgxs.h5", correction='P0' + ) + + # Convert to a random ray model + model.convert_to_random_ray() + + # Set the number of particles + model.settings.particles = 100 + + # Overlay a basic 2x2 mesh + n = 2 + mesh = RegularMesh() + mesh.dimension = (n, n) + bbox = model.geometry.bounding_box + mesh.lower_left = (bbox.lower_left[0], bbox.lower_left[1]) + mesh.upper_right = (bbox.upper_right[0], bbox.upper_right[1]) + model.settings.random_ray['source_region_meshes'] = [ + (mesh, [model.geometry.root_universe])] + + # Set the source shape to linear + model.settings.random_ray['source_shape'] = 'linear' + + # Explicitly set the diagonal stabilization rho (default is otherwise 1.0). + # Note that if we set this to 0.0 (thus distabling stabilization), the + # problem should fail due to instability, so this is actually a good test + # problem. + model.settings.random_ray['diagonal_stabilization_rho'] = 0.5 + + # If rho was 0.0, the instability would cause failure after iteration 14, + # so we go a little past that. + model.settings.inactive = 15 + model.settings.batches = 20 + + harness = MGXSTestHarness('statepoint.20.h5', model) + harness.main() diff --git a/tools/ci/gha-install-dagmc.sh b/tools/ci/gha-install-dagmc.sh index 82759c9bc..8d0648a50 100755 --- a/tools/ci/gha-install-dagmc.sh +++ b/tools/ci/gha-install-dagmc.sh @@ -3,7 +3,7 @@ set -ex # MOAB Variables -MOAB_BRANCH='Version5.1.0' +MOAB_BRANCH='5.5.1' MOAB_REPO='https://bitbucket.org/fathomteam/moab/' MOAB_INSTALL_DIR=$HOME/MOAB/ @@ -19,7 +19,7 @@ cd $HOME mkdir MOAB && cd MOAB git clone -b $MOAB_BRANCH $MOAB_REPO mkdir build && cd build -cmake ../moab -DENABLE_HDF5=ON -DENABLE_NETCDF=ON -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$MOAB_INSTALL_DIR -DENABLE_BLASLAPACK=OFF +cmake ../moab -DENABLE_HDF5=ON -DENABLE_NETCDF=ON -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$MOAB_INSTALL_DIR make -j && make -j install rm -rf $HOME/MOAB/moab $HOME/MOAB/build From 07f5334616c2ca92ad0a04dfa8c900e080509f70 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Wed, 2 Apr 2025 00:40:07 -0500 Subject: [PATCH 005/373] Random Ray Point Source Locator (#3360) Co-authored-by: Paul Romano --- docs/source/methods/random_ray.rst | 3 +- docs/source/usersguide/random_ray.rst | 9 +- .../openmc/random_ray/flat_source_domain.h | 8 +- src/random_ray/flat_source_domain.cpp | 119 ++++++-- src/random_ray/random_ray_simulation.cpp | 23 +- .../__init__.py | 0 .../inputs_true.dat | 253 ++++++++++++++++++ .../results_true.dat | 9 + .../random_ray_point_source_locator/test.py | 44 +++ 9 files changed, 435 insertions(+), 33 deletions(-) create mode 100644 tests/regression_tests/random_ray_point_source_locator/__init__.py create mode 100644 tests/regression_tests/random_ray_point_source_locator/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_point_source_locator/results_true.dat create mode 100644 tests/regression_tests/random_ray_point_source_locator/test.py diff --git a/docs/source/methods/random_ray.rst b/docs/source/methods/random_ray.rst index eb22b0544..41f95f0a9 100644 --- a/docs/source/methods/random_ray.rst +++ b/docs/source/methods/random_ray.rst @@ -1052,7 +1052,8 @@ random ray and Monte Carlo, however. regions. Thus, in the OpenMC implementation of random ray, particle sources are restricted to being volumetric and isotropic, although different energy spectrums are supported. Fixed sources can be applied to specific materials, - cells, or universes. + cells, or universes. Point sources are "smeared" to fill the volume of the + source region that contains the point source coordinate. - **Inactive batches:** In Monte Carlo, use of a fixed source implies that all batches are active batches, as there is no longer a need to develop a fission diff --git a/docs/source/usersguide/random_ray.rst b/docs/source/usersguide/random_ray.rst index ce9821196..138ae910c 100644 --- a/docs/source/usersguide/random_ray.rst +++ b/docs/source/usersguide/random_ray.rst @@ -919,9 +919,12 @@ Monte Carlo solver. Currently, all of the following conditions must be met for the particle source to be valid in random ray mode: -- One or more domain ids must be specified that indicate which cells, universes, - or materials the source applies to. This implicitly limits the source type to - being volumetric. This is specified via the ``domains`` constraint placed on the +- Either a point source must be used, or a domain constraint must be specified + that indicates which cells, universes, or materials the source applies to. In + either case, this implicitly limits the source type to being volumetric, as + even in the point source case the source will be "smeared" throughout the + source region that contains the point source coordinate. A source domain is + specified via the ``domains`` constraint placed on the :class:`openmc.IndependentSource` Python class. - The source must be isotropic (default for a source) - The source must use a discrete (i.e., multigroup) energy distribution. The diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index 656b0354a..9fdd55875 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -131,6 +131,12 @@ public: std::unordered_map source_region_map_; + // Map that relates a SourceRegionKey to the external source index. This map + // is used to check if there are any point sources within a subdivided source + // region at the time it is discovered. + std::unordered_map + point_source_map_; + // If transport corrected MGXS data is being used, there may be negative // in-group scattering cross sections that can result in instability in MOC // and random ray if used naively. This flag enables a stabilization @@ -141,7 +147,7 @@ protected: //---------------------------------------------------------------------------- // Methods void apply_external_source_to_source_region( - Discrete* discrete, double strength_factor, int64_t sr); + Discrete* discrete, double strength_factor, SourceRegionHandle& srh); void apply_external_source_to_cell_instances(int32_t i_cell, Discrete* discrete, double strength_factor, int target_material_id, const vector& instances); diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index ff8e5d232..8ab30abf2 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -946,17 +946,16 @@ void FlatSourceDomain::output_to_vtk() const } void FlatSourceDomain::apply_external_source_to_source_region( - Discrete* discrete, double strength_factor, int64_t sr) + Discrete* discrete, double strength_factor, SourceRegionHandle& srh) { - source_regions_.external_source_present(sr) = 1; + srh.external_source_present() = 1; const auto& discrete_energies = discrete->x(); const auto& discrete_probs = discrete->prob(); for (int i = 0; i < discrete_energies.size(); i++) { int g = data::mg.get_group_index(discrete_energies[i]); - source_regions_.external_source(sr, g) += - discrete_probs[i] * strength_factor; + srh.external_source(g) += discrete_probs[i] * strength_factor; } } @@ -980,8 +979,9 @@ void FlatSourceDomain::apply_external_source_to_cell_instances(int32_t i_cell, if (target_material_id == C_NONE || cell_material_id == target_material_id) { int64_t source_region = source_region_offsets_[i_cell] + j; - apply_external_source_to_source_region( - discrete, strength_factor, source_region); + SourceRegionHandle srh = + source_regions_.get_source_region_handle(source_region); + apply_external_source_to_source_region(discrete, strength_factor, srh); } } } @@ -1023,34 +1023,88 @@ void FlatSourceDomain::convert_external_sources() { // Loop over external sources for (int es = 0; es < model::external_sources.size(); es++) { + + // Extract source information Source* s = model::external_sources[es].get(); IndependentSource* is = dynamic_cast(s); Discrete* energy = dynamic_cast(is->energy()); const std::unordered_set& domain_ids = is->domain_ids(); - double strength_factor = is->strength(); - if (is->domain_type() == Source::DomainType::MATERIAL) { - for (int32_t material_id : domain_ids) { - for (int i_cell = 0; i_cell < model::cells.size(); i_cell++) { - apply_external_source_to_cell_and_children( - i_cell, energy, strength_factor, material_id); + // If there is no domain constraint specified, then this must be a point + // source. In this case, we need to find the source region that contains the + // point source and apply or relate it to the external source. + if (is->domain_ids().size() == 0) { + + // Extract the point source coordinate and find the base source region at + // that point + auto sp = dynamic_cast(is->space()); + GeometryState gs; + gs.r() = sp->r(); + gs.r_last() = sp->r(); + gs.u() = {1.0, 0.0, 0.0}; + bool found = exhaustive_find_cell(gs); + if (!found) { + fatal_error(fmt::format("Could not find cell containing external " + "point source at {}", + sp->r())); + } + int i_cell = gs.lowest_coord().cell; + int64_t sr = source_region_offsets_[i_cell] + gs.cell_instance(); + + if (RandomRay::mesh_subdivision_enabled_) { + // If mesh subdivision is enabled, we need to determine which subdivided + // mesh bin the point source coordinate is in as well + int mesh_idx = source_regions_.mesh(sr); + int mesh_bin; + if (mesh_idx == C_NONE) { + mesh_bin = 0; + } else { + mesh_bin = model::meshes[mesh_idx]->get_bin(gs.r()); } + // With the source region and mesh bin known, we can use the + // accompanying SourceRegionKey as a key into a map that stores the + // corresponding external source index for the point source. Notably, we + // do not actually apply the external source to any source regions here, + // as if mesh subdivision is enabled, they haven't actually been + // discovered & initilized yet. When discovered, they will read from the + // point_source_map to determine if there are any point source terms + // that should be applied. + SourceRegionKey key {sr, mesh_bin}; + point_source_map_[key] = es; + } else { + // If we are not using mesh subdivision, we can apply the external + // source directly to the source region as we do for volumetric domain + // constraint sources. + SourceRegionHandle srh = source_regions_.get_source_region_handle(sr); + apply_external_source_to_source_region(energy, strength_factor, srh); } - } else if (is->domain_type() == Source::DomainType::CELL) { - for (int32_t cell_id : domain_ids) { - int32_t i_cell = model::cell_map[cell_id]; - apply_external_source_to_cell_and_children( - i_cell, energy, strength_factor, C_NONE); - } - } else if (is->domain_type() == Source::DomainType::UNIVERSE) { - for (int32_t universe_id : domain_ids) { - int32_t i_universe = model::universe_map[universe_id]; - Universe& universe = *model::universes[i_universe]; - for (int32_t i_cell : universe.cells_) { + + } else { + // If not a point source, then use the volumetric domain constraints to + // determine which source regions to apply the external source to. + if (is->domain_type() == Source::DomainType::MATERIAL) { + for (int32_t material_id : domain_ids) { + for (int i_cell = 0; i_cell < model::cells.size(); i_cell++) { + apply_external_source_to_cell_and_children( + i_cell, energy, strength_factor, material_id); + } + } + } else if (is->domain_type() == Source::DomainType::CELL) { + for (int32_t cell_id : domain_ids) { + int32_t i_cell = model::cell_map[cell_id]; apply_external_source_to_cell_and_children( i_cell, energy, strength_factor, C_NONE); } + } else if (is->domain_type() == Source::DomainType::UNIVERSE) { + for (int32_t universe_id : domain_ids) { + int32_t i_universe = model::universe_map[universe_id]; + Universe& universe = *model::universes[i_universe]; + for (int32_t i_cell : universe.cells_) { + apply_external_source_to_cell_and_children( + i_cell, energy, strength_factor, C_NONE); + } + } } } } // End loop over external sources @@ -1399,6 +1453,25 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( sr_key, {base_source_regions_.get_source_region_handle(sr), sr}); discovered_source_regions_.unlock(sr_key); SourceRegionHandle handle {*sr_ptr}; + + // Check if the new source region contains a point source and apply it if so + auto it2 = point_source_map_.find(sr_key); + if (it2 != point_source_map_.end()) { + int es = it2->second; + auto s = model::external_sources[es].get(); + auto is = dynamic_cast(s); + auto energy = dynamic_cast(is->energy()); + double strength_factor = is->strength(); + apply_external_source_to_source_region(energy, strength_factor, handle); + int material = handle.material(); + if (material != MATERIAL_VOID) { + for (int g = 0; g < negroups_; g++) { + double sigma_t = sigma_t_[material * negroups_ + g]; + handle.external_source(g) /= sigma_t; + } + } + } + return handle; } diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index 60b00a5be..b831efcd9 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -281,10 +281,21 @@ void validate_random_ray_inputs() "allowed in random ray mode."); } - // Validate that a domain ID was specified - if (is->domain_ids().size() == 0) { - fatal_error("Fixed sources must be specified by domain " - "id (cell, material, or universe) in random ray mode."); + // Validate that a domain ID was specified OR that it is a point source + auto sp = dynamic_cast(is->space()); + if (is->domain_ids().size() == 0 && !sp) { + fatal_error("Fixed sources must be point source or spatially " + "constrained by domain id (cell, material, or universe) in " + "random ray mode."); + } else if (is->domain_ids().size() > 0 && sp) { + // If both a domain constraint and a non-default point source location + // are specified, notify user that domain constraint takes precedence. + if (sp->r().x == 0.0 && sp->r().y == 0.0 && sp->r().z == 0.0) { + warning("Fixed source has both a domain constraint and a point " + "type spatial distribution. The domain constraint takes " + "precedence in random ray mode -- point source coordinate " + "will be ignored."); + } } // Check that a discrete energy distribution was used @@ -393,12 +404,12 @@ RandomRaySimulation::RandomRaySimulation() void RandomRaySimulation::apply_fixed_sources_and_mesh_domains() { + domain_->apply_meshes(); if (settings::run_mode == RunMode::FIXED_SOURCE) { // Transfer external source user inputs onto random ray source regions domain_->convert_external_sources(); domain_->count_external_source_regions(); } - domain_->apply_meshes(); } void RandomRaySimulation::prepare_fixed_sources_adjoint( @@ -517,6 +528,8 @@ void RandomRaySimulation::simulate() finalize_generation(); finalize_batch(); } // End random ray power iteration loop + + domain_->count_external_source_regions(); } void RandomRaySimulation::output_simulation_results() const diff --git a/tests/regression_tests/random_ray_point_source_locator/__init__.py b/tests/regression_tests/random_ray_point_source_locator/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat b/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat new file mode 100644 index 000000000..9c7cd4ab5 --- /dev/null +++ b/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat @@ -0,0 +1,253 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + 2.5 2.5 2.5 + 12 12 12 + 0.0 0.0 0.0 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 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2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 + + + + + + + + + + fixed source + 90 + 30 + 15 + + + 2.5 2.5 2.5 + + + 100.0 1.0 + + + multi-group + + 500.0 + 100.0 + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + True + + + + + + + + 30 30 30 + 0.0 0.0 0.0 + 30.0 30.0 30.0 + + + + + 1 + + + 2 + + + 3 + + + 3 + flux + tracklength + + + 2 + flux + tracklength + + + 1 + flux + tracklength + + + diff --git a/tests/regression_tests/random_ray_point_source_locator/results_true.dat b/tests/regression_tests/random_ray_point_source_locator/results_true.dat new file mode 100644 index 000000000..1785dda57 --- /dev/null +++ b/tests/regression_tests/random_ray_point_source_locator/results_true.dat @@ -0,0 +1,9 @@ +tally 1: +2.633900E+00 +2.948207E+00 +tally 2: +1.440463E-01 +3.294032E-03 +tally 3: +9.425207E-03 +1.089748E-05 diff --git a/tests/regression_tests/random_ray_point_source_locator/test.py b/tests/regression_tests/random_ray_point_source_locator/test.py new file mode 100644 index 000000000..fd3d8a18f --- /dev/null +++ b/tests/regression_tests/random_ray_point_source_locator/test.py @@ -0,0 +1,44 @@ +import os + +import openmc +from openmc.examples import random_ray_three_region_cube + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +def test_random_ray_point_source_locator(): + model = random_ray_three_region_cube() + + # Overlay subdivided SR mesh to reduce resolution from 2.5cm -> 1cm + width = 30.0 + mesh = openmc.RegularMesh() + mesh.dimension = (30, 30, 30) + mesh.lower_left = (0.0, 0.0, 0.0) + mesh.upper_right = (width, width, width) + model.settings.random_ray['source_region_meshes'] = [ + (mesh, [model.geometry.root_universe]), + ] + + # Define a point source + strengths = [1.0] + midpoints = [100.0] + energy_distribution = openmc.stats.Discrete(x=midpoints, p=strengths) + spatial_distribution = openmc.stats.Point([2.5, 2.5, 2.5]) + source = openmc.IndependentSource( + energy=energy_distribution, space=spatial_distribution, strength=3.14) + model.settings.source = [source] + + # Settings + model.settings.inactive = 15 + model.settings.batches = 30 + + harness = MGXSTestHarness('statepoint.30.h5', model) + harness.main() From cdc254ccf4245282d5aff19bd769daf180ef1a37 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Thu, 10 Apr 2025 12:31:33 -0500 Subject: [PATCH 006/373] Fix for Issue Loading MGXS Data Files with LLVM 20 or Newer (#3368) Co-authored-by: Paul Romano --- src/mgxs.cpp | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/src/mgxs.cpp b/src/mgxs.cpp index eae3e5817..a88d2c196 100644 --- a/src/mgxs.cpp +++ b/src/mgxs.cpp @@ -99,7 +99,21 @@ void Mgxs::metadata_from_hdf5(hid_t xs_id, const vector& temperature, case TemperatureMethod::NEAREST: // Determine actual temperatures to read for (const auto& T : temperature) { - auto i_closest = xt::argmin(xt::abs(temps_available - T))[0]; + // Determine the closest temperature value + // NOTE: the below block could be replaced with the following line, + // though this gives a runtime error if using LLVM 20 or newer, + // likely due to a bug in xtensor. + // auto i_closest = xt::argmin(xt::abs(temps_available - T))[0]; + double closest = std::numeric_limits::max(); + int i_closest = 0; + for (int i = 0; i < temps_available.size(); i++) { + double diff = std::abs(temps_available[i] - T); + if (diff < closest) { + closest = diff; + i_closest = i; + } + } + double temp_actual = temps_available[i_closest]; if (std::fabs(temp_actual - T) < settings::temperature_tolerance) { if (std::find(temps_to_read.begin(), temps_to_read.end(), From bd95b52f4d711fd3e62ec80fed9a4f1d1778198f Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 11 Apr 2025 23:35:30 +0200 Subject: [PATCH 007/373] Add check for equal value bins in an EnergyFilter (#3372) --- openmc/filter.py | 4 ++-- tests/unit_tests/test_filters.py | 18 ++++++++++++++++++ 2 files changed, 20 insertions(+), 2 deletions(-) diff --git a/openmc/filter.py b/openmc/filter.py index 35a7e7c7e..755777c5e 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -1238,7 +1238,7 @@ class RealFilter(Filter): cv.check_type('filter value', v1, Real) # Make sure that each tuple has values that are increasing - if v1 < v0: + if v1 <= v0: raise ValueError(f'Values {v0} and {v1} appear to be out of ' 'order') @@ -1384,7 +1384,7 @@ class EnergyFilter(RealFilter): ---------- values : Iterable of Real A list of values for which each successive pair constitutes a range of - energies in [eV] for a single bin + energies in [eV] for a single bin. Entries must be positive and ascending. filter_id : int Unique identifier for the filter diff --git a/tests/unit_tests/test_filters.py b/tests/unit_tests/test_filters.py index 55bb62075..c3b737192 100644 --- a/tests/unit_tests/test_filters.py +++ b/tests/unit_tests/test_filters.py @@ -294,3 +294,21 @@ def test_tabular_from_energyfilter(): tab = efilter.get_tabular(values=np.array([10, 10, 5]), interpolation='linear-linear') assert tab.interpolation == 'linear-linear' + + +def test_energy_filter(): + + # testing that bins descending value raises error + msg = "Values 1.0 and 0.5 appear to be out of order" + with raises(ValueError, match=msg): + openmc.EnergyFilter([0.0, 1.0, 0.5]) + + # testing that bins with same value raises error + msg = "Values 0.25 and 0.25 appear to be out of order" + with raises(ValueError, match=msg): + openmc.EnergyFilter([0.0, 0.25, 0.25]) + + # testing that negative bins values raises error + msg = 'Unable to set "filter value" to "-1.2" since it is less than "0.0"' + with raises(ValueError, match=msg): + openmc.EnergyFilter([-1.2, 0.25, 0.5]) From c1a4d43da81ea0e04f063ae450d44133e3d72b9c Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 11 Apr 2025 18:43:27 -0500 Subject: [PATCH 008/373] Add methods on Material class for waste disposal rating / classification (#3366) Co-authored-by: Ethan Peterson --- openmc/material.py | 100 ++++++- openmc/waste.py | 279 ++++++++++++++++++ tests/unit_tests/test_material.py | 6 + tests/unit_tests/test_waste_classification.py | 98 ++++++ 4 files changed, 475 insertions(+), 8 deletions(-) create mode 100644 openmc/waste.py create mode 100644 tests/unit_tests/test_waste_classification.py diff --git a/openmc/material.py b/openmc/material.py index f40ac805f..9677fbba3 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -18,6 +18,7 @@ import openmc.checkvalue as cv from ._xml import clean_indentation, reorder_attributes from .mixin import IDManagerMixin from .utility_funcs import input_path +from . import waste from openmc.checkvalue import PathLike from openmc.stats import Univariate, Discrete, Mixture from openmc.data.data import _get_element_symbol @@ -30,6 +31,7 @@ DENSITY_UNITS = ('g/cm3', 'g/cc', 'kg/m3', 'atom/b-cm', 'atom/cm3', 'sum', # Smallest normalized floating point number _SMALLEST_NORMAL = sys.float_info.min +_BECQUEREL_PER_CURIE = 3.7e10 NuclideTuple = namedtuple('NuclideTuple', ['name', 'percent', 'percent_type']) @@ -1058,7 +1060,6 @@ class Material(IDManagerMixin): nuc_densities.append(nuc.percent) nuc_density_types.append(nuc.percent_type) - nucs = np.array(nucs) nuc_densities = np.array(nuc_densities) nuc_density_types = np.array(nuc_density_types) @@ -1137,17 +1138,16 @@ class Material(IDManagerMixin): def get_activity(self, units: str = 'Bq/cm3', by_nuclide: bool = False, volume: float | None = None) -> dict[str, float] | float: - """Returns the activity of the material or for each nuclide in the - material in units of [Bq], [Bq/g], [Bq/kg] or [Bq/cm3]. + """Returns the activity of the material or of each nuclide within. .. versionadded:: 0.13.1 Parameters ---------- - units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3'} + units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Ci', 'Ci/m3'} Specifies the type of activity to return, options include total - activity [Bq], specific [Bq/g, Bq/kg] or volumetric activity - [Bq/cm3]. Default is volumetric activity [Bq/cm3]. + activity [Bq,Ci], specific [Bq/g, Bq/kg] or volumetric activity + [Bq/cm3,Ci/m3]. Default is volumetric activity [Bq/cm3]. by_nuclide : bool Specifies if the activity should be returned for the material as a whole or per nuclide. Default is False. @@ -1165,17 +1165,24 @@ class Material(IDManagerMixin): of the material is returned as a float. """ - cv.check_value('units', units, {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3'}) + cv.check_value('units', units, {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Ci', 'Ci/m3'}) cv.check_type('by_nuclide', by_nuclide, bool) + if volume is None: + volume = self.volume + if units == 'Bq': - multiplier = volume if volume is not None else self.volume + multiplier = volume elif units == 'Bq/cm3': multiplier = 1 elif units == 'Bq/g': multiplier = 1.0 / self.get_mass_density() elif units == 'Bq/kg': multiplier = 1000.0 / self.get_mass_density() + elif units == 'Ci': + multiplier = volume / _BECQUEREL_PER_CURIE + elif units == 'Ci/m3': + multiplier = 1e6 / _BECQUEREL_PER_CURIE activity = {} for nuclide, atoms_per_bcm in self.get_nuclide_atom_densities().items(): @@ -1316,6 +1323,83 @@ class Material(IDManagerMixin): raise ValueError("Volume must be set in order to determine mass.") return volume*self.get_mass_density(nuclide) + def waste_classification(self, metal: bool = False) -> str: + """Classify the material for near-surface waste disposal. + + This method determines a waste classification for the material based on + the NRC regulations (10 CFR 61.55). Note that the NRC regulations do not + consider many long-lived radionuclides relevant to fusion systems; for + fusion applications, it is recommended to calculate a waste disposal + rating based on limits by Fetter et al. using the + :meth:`~openmc.Material.waste_disposal_rating` method. + + Parameters + ---------- + metal : bool, optional + Whether or not the material is in metal form. + + Returns + ------- + str + The waste disposal classification, which can be "Class A", "Class + B", "Class C", or "GTCC" (greater than class C). + + """ + return waste._waste_classification(self, metal=metal) + + def waste_disposal_rating( + self, + limits: str | dict[str, float] = 'Fetter', + metal: bool = False, + ) -> float: + """Return the waste disposal rating for the material. + + This method returns a waste disposal rating for the material based on a + set of specific activity limits. The waste disposal rating is a single + number that represents the sum of the ratios of the specific activity + for each radionuclide in the material against a nuclide-specific limit. + A value less than 1.0 indicates that the material "meets" the limits + whereas a value greater than 1.0 exceeds the limits. + + Note that the limits for NRC do not consider many long-lived + radionuclides relevant to fusion systems. A paper by `Fetter et al. + `_ applies the NRC + methodology to calculate specific activity limits for an expanded set of + radionuclides. + + Parameters + ---------- + limits : str or dict, optional + The name of a predefined set of specific activity limits or a + dictionary that contains specific activity limits for radionuclides, + where keys are nuclide names and values are activities in units of + [Ci/m3]. The predefined options are: + + - 'Fetter': Uses limits from Fetter et al. (1990) + - 'NRC_long': Uses the 10 CFR 61.55 limits for long-lived + radionuclides + - 'NRC_short_A': Uses the 10 CFR 61.55 class A limits for + short-lived radionuclides + - 'NRC_short_B': Uses the 10 CFR 61.55 class B limits for + short-lived radionuclides + - 'NRC_short_C': Uses the 10 CFR 61.55 class C limits for + short-lived radionuclides + metal : bool, optional + Whether or not the material is in metal form (only applicable for + NRC based limits) + + Returns + ------- + float + The waste disposal rating for the material. + + See also + -------- + Material.waste_classification() + + """ + return waste._waste_disposal_rating(self, limits, metal) + def clone(self, memo: dict | None = None) -> Material: """Create a copy of this material with a new unique ID. diff --git a/openmc/waste.py b/openmc/waste.py new file mode 100644 index 000000000..7dd45b8e3 --- /dev/null +++ b/openmc/waste.py @@ -0,0 +1,279 @@ +from __future__ import annotations + +import openmc +from openmc.data import half_life + + +def _waste_classification(mat: openmc.Material, metal: bool = True) -> str: + """Classify a material for near-surface waste disposal. + + This method determines a waste classification for a material based on the + NRC regulations (10 CFR 61.55). + + Parameters + ---------- + mat : openmc.Material + The material to classify. + metal : bool, optional + Whether or not the material is in metal form. This changes the + acceptable limits in Tables 1 and 2 for certain nuclides. + + Returns + ------- + str + The waste disposal classification, which can be "Class A", "Class B", + "Class C", or "GTCC" (greater than class C). + + """ + # Determine metrics based on Tables 1 and 2 using sum of fractions rule for + # mixture of radionuclides from §61.55(a)(7) + ratio1 = _waste_disposal_rating(mat, 'NRC_long', metal=metal) + ratio2 = [ + _waste_disposal_rating(mat, 'NRC_short_A', metal=metal), + _waste_disposal_rating(mat, 'NRC_short_B', metal=metal), + _waste_disposal_rating(mat, 'NRC_short_C', metal=metal), + ] + + # Determine which nuclides are present in Table 1 and Table 2 + table1_nuclides_present = (ratio1 > 0.0) + table2_nuclides_present = any(x > 0.0 for x in ratio2) + + # Helper function for classifying based on Table 2 + def classify_table2(col1, col2, col3): + if col1 < 1.0: + return "Class A" + elif col2 < 1.0: + return "Class B" + elif col3 < 1.0: + return "Class C" + else: + return "GTCC" + + if table1_nuclides_present and table2_nuclides_present: + # Classification based on §61.55(a)(5) + if ratio1 < 0.1: + return classify_table2(*ratio2) + elif ratio1 < 1.0: + return "Class C" if ratio2[2] < 1.0 else "GTCC" + else: + return "GTCC" + + elif table1_nuclides_present: + # Classification based on §61.55(a)(3) + if ratio1 < 0.1: + return "Class A" + elif ratio1 < 1.0: + return "Class C" + else: + return "GTCC" + + elif table2_nuclides_present: + # Classification based on §61.55(a)(4) + return classify_table2(*ratio2) + + else: + # Classification based on §61.55(a)(6) + return "Class A" + + +def _waste_disposal_rating( + mat: openmc.Material, + limits: str | dict[str, float] = 'Fetter', + metal: bool = False, + ) -> float: + """Return the waste disposal rating for a material. + + This method returns a waste disposal rating for the material based on a set + of specific activity limits. The waste disposal rating is a single number + that represents the sum of the ratios of the specific activity for each + radionuclide in the material against a nuclide-specific limit. A value less + than 1.0 indicates that the material "meets" the limits whereas a value + greater than 1.0 exceeds the limits. + + Parameters + ---------- + mat : openmc.Material + The material to classify. + limits : str or dict, optional + The name of a predefined set of specific activity limits or a dictionary + that contains specific activity limits for radionuclides, where keys are + nuclide names and values are activities in units of [Ci/m3]. The + predefined options are: + + - 'Fetter': Uses limits from Fetter et al. (1990) + - 'NRC_long': Uses the 10 CFR 61.55 limits for long-lived radionuclides + - 'NRC_short_A': Uses the 10 CFR 61.55 class A limits for short-lived + radionuclides + - 'NRC_short_B': Uses the 10 CFR 61.55 class B limits for short-lived + radionuclides + - 'NRC_short_C': Uses the 10 CFR 61.55 class C limits for short-lived + radionuclides + metal : bool, optional + Whether or not the material is in metal form (only applicable for NRC + based limits) + + Returns + ------- + float + The waste disposal rating for the material. + + """ + if limits == 'Fetter': + # Specific activity limits for radionuclides with half-lives between 5 + # years and 1e12 years from Table 2 in Fetter + limits = { + "Be10": 5.0e3, + "C14": 6.0e2, + "Al26": 9.0e-2, + "Si32": 6.0e2, + "Cl36": 1.0e1, + "Ar39": 2.0e4, + "Ar42": 2.0e4, + "K40": 2.0e0, + "Ca41": 1.0e4, + "Ti44": 2.0e2, + "Fe60": 1.0e-1, + "Co60": 3.0e8, + "Ni59": 9.0e2, + "Ni63": 7.0e5, + "Se79": 5.0e1, + "Kr81": 3.0e1, + "Sr90": 8.0e5, + "Nb91": 2.0e2, + "Nb92": 2.0e-1, + "Nb94": 2.0e-1, + "Mo93": 4.0e3, + "Tc97": 4.0e-1, + "Tc98": 1.0e-2, + "Tc99": 6.0e-2, + "Pd107": 9.0e2, + "Ag108_m1": 3.0e0, + "Sn121_m1": 7.0e5, + "Sn126": 1.0e-1, + "I129": 2.0e0, + "Cs137": 5.0e4, + "Ba133": 2.0e8, + "La137": 2.0e2, + "Sm151": 5.0e7, + "Eu150_m1": 3.0e3, + "Eu152": 3.0e5, + "Eu154": 5.0e6, + "Gd148": 2.0e5, + "Gd150": 2.0e3, + "Tb157": 5.0e3, + "Tb158": 4.0e0, + "Dy154": 1.0e3, + "Ho166_m1": 2.0e-1, + "Hf178_m1": 9.0e3, + "Hf182": 2.0e-1, + "Re186_m1": 2.0e1, + "Ir192_m1": 1.0e0, + "Pt193": 2.0e8, + "Hg194": 5.0e-1, + "Pb202": 6.0e-1, + "Pb210": 3.0e7, + "Bi207": 9.0e3, + "Bi208": 8.0e-2, + "Bi210_m1": 1.0e0, + "Po209": 3.0e3, + "Ra226": 1.0e-1, + "Ra228": 3.0e7, + "Ac227": 5.0e5, + "Th229": 2.0e0, + "Th230": 3.0e-1, + "Th232": 1.0e-1, + "Pa231": 7.0e-1, + "U232": 3.0e1, + "U233": 2.0e1, + "U234": 9.0e1, + "U235": 2.0e0, + "Np236": 1.0e0, + "Np237": 1.0e0, + "Pu238": 7.0e4, + "Pu239": 1.0e3, + "Pu240": 1.0e3, + "Pu241": 2.0e3, + "Pu242": 1.0e3, + "Pu244": 9.0e-1, + "Am241": 5.0e1, + "Am242_m1": 3.0e2, + "Am243": 2.0e0, + "Cm243": 6.0e2, + "Cm244": 5.0e5, + "Cm245": 5.0e0, + "Cm246": 8.0e2, + "Cm248": 8.0e2, + } + + elif limits == 'NRC_long': + # Specific activity limits for long-lived radionuclides from Table 1 in + # 10 CFR 61.55 in Ci/m3. + limits = { + 'C14': 8.0, + 'Tc99': 3.0, + 'I129': 0.08, + } + if metal: + limits['C14'] = 80.0 + limits['Ni59'] = 220.0 + limits['Nb94'] = 0.2 + + # Convert values in nCi/g to Ci/m3 + factor = (1e6 * mat.get_mass_density()) / 1e9 + limits.update({ + 'Pu241': 3500.0 * factor, + 'Cm242': 20000.0 * factor, + 'Np237': 100.0 * factor, + 'Pu238': 100.0 * factor, + 'Pu239': 100.0 * factor, + 'Pu240': 100.0 * factor, + 'Pu242': 100.0 * factor, + 'Pu244': 100.0 * factor, + 'Am241': 100.0 * factor, + 'Am243': 100.0 * factor, + 'Cm243': 100.0 * factor, + 'Cm244': 100.0 * factor, + 'Cm245': 100.0 * factor, + 'Cm246': 100.0 * factor, + 'Cm247': 100.0 * factor, + 'Cm248': 100.0 * factor, + 'Bk247': 100.0 * factor, + 'Cf249': 100.0 * factor, + 'Cf250': 100.0 * factor, + 'Cf251': 100.0 * factor, + }) + + elif limits == 'NRC_short_A': + # Get Class A specific activity limits for short-lived radionuclides + # from Table 2 in 10 CFR 61.55 + limits = { + 'H3': 40.0, + 'Co60': 700.0, + 'Ni63': 35.0 if metal else 3.5, + 'Sr90': 0.04, + 'Cs137': 1.0 + } + + # Add radionuclides with half-lives < 5 years to limits for class A + five_years = 60.0 * 60.0 * 24.0 * 365.25 * 5.0 + for nuc in mat.get_nuclides(): + if half_life(nuc) is not None and half_life(nuc) < five_years: + limits[nuc] = 700.0 + + elif limits == 'NRC_short_B': + # Get Class B specific activity limits for short-lived radionuclides + # from Table 2 in 10 CFR 61.55 + limits = {'Ni63': 700.0 if metal else 70.0, 'Sr90': 150.0, 'Cs137': 44.0} + + elif limits == 'NRC_short_C': + # Get Class C specific activity limits for short-lived radionuclides + # from Table 2 in 10 CFR 61.55 + limits = {'Ni63': 7000.0 if metal else 700.0, 'Sr90': 7000.0, 'Cs137': 4600.0} + + # Calculate the sum of the fractions of the activity of each radionuclide + # compared to the specified limits + ratio = 0.0 + for nuc, ci_m3 in mat.get_activity(units="Ci/m3", by_nuclide=True).items(): + if nuc in limits: + ratio += ci_m3 / limits[nuc] + return ratio diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index cb71cd09b..8ad579563 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -590,6 +590,12 @@ def test_get_activity(): # Test with volume specified as argument assert pytest.approx(m4.get_activity(units='Bq', volume=1.0)) == 355978108155965.94*3/2 + # Test units based on Ci + bq = m4.get_activity(units='Bq') + m3 = m4.volume * 1e-6 + assert (ci := m4.get_activity(units='Ci')) == pytest.approx(bq/3.7e10) + assert m4.get_activity(units='Ci/m3') == pytest.approx(ci/m3) + def test_get_decay_heat(): # Set chain file for testing diff --git a/tests/unit_tests/test_waste_classification.py b/tests/unit_tests/test_waste_classification.py new file mode 100644 index 000000000..dd692cc4b --- /dev/null +++ b/tests/unit_tests/test_waste_classification.py @@ -0,0 +1,98 @@ +import random + +import openmc +import pytest + + +@pytest.mark.parametrize("metal", [False, True]) +def test_waste_classification_long(metal): + """Test classification when determined by long-lived radionuclides""" + f = 10.0 if metal else 1.0 + limit = 8.0*f + mat = openmc.Material() + mat.add_nuclide('C14', 1e-9*f) + assert mat.get_activity('Ci/m3') < 0.1 * limit + assert mat.waste_classification(metal=metal) == 'Class A' + + mat = openmc.Material() + mat.add_nuclide('C14', 1e-8*f) + assert 0.1 * limit < mat.get_activity('Ci/m3') < limit + assert mat.waste_classification(metal=metal) == 'Class C' + + mat = openmc.Material() + mat.add_nuclide('C14', 1e-7*f) + assert mat.get_activity('Ci/m3') > limit + assert mat.waste_classification(metal=metal) == 'GTCC' + + +@pytest.mark.parametrize("metal", [False, True]) +def test_waste_classification_short(metal): + """Test classification when determined by short-lived radionuclides""" + f = 10.0 if metal else 1.0 + col1, col2, col3 = 3.5*f, 70.0*f, 700.0*f + + mat = openmc.Material() + mat.add_nuclide('Ni63', 1e-10*f) + assert mat.get_activity('Ci/m3') < col1 + assert mat.waste_classification(metal=metal) == 'Class A' + + mat = openmc.Material() + mat.add_nuclide('Ni63', 1e-10*10*f) + assert col1 < mat.get_activity('Ci/m3') < col2 + assert mat.waste_classification(metal=metal) == 'Class B' + + mat = openmc.Material() + mat.add_nuclide('Ni63', 1e-10*200*f) + assert col2 < mat.get_activity('Ci/m3') < col3 + assert mat.waste_classification(metal=metal) == 'Class C' + + mat = openmc.Material() + mat.add_nuclide('Ni63', 1e-10*2000*f) + assert mat.get_activity('Ci/m3') > col3 + assert mat.waste_classification(metal=metal) == 'GTCC' + + +def test_waste_classification_mix(): + """Test classification when determined by a mix of radionuclides""" + # Check example from 10 CFR 61.55 with mix of Sr90 and Cs137 + mat = openmc.Material() + mat.add_nuclide('Sr90', 2.425e-9) + mat.add_nuclide('Cs137', 1.115e-9) + + # In example, activity of Sr90 is 50.0 Ci/m3 and Cs137 is 22.0 Ci/m3 + activity = mat.get_activity(units='Ci/m3', by_nuclide=True) + assert activity['Sr90'] == pytest.approx(50.0, 0.01) + assert activity['Cs137'] == pytest.approx(22.0, 0.01) + + # According to example, the waste should be class B + assert mat.waste_classification() == 'Class B' + + +def test_waste_rating_fetter(): + """Test waste classification using the Fetter limits""" + # For Tc99, Fetter has a more strict limit. Here, we create a material with + # Tc99 at 1 Ci/m3 which exceeds Fetter but not NRC + density = 3.5561e-7 + mat = openmc.Material() + mat.add_nuclide('Tc99', density) + assert mat.get_activity('Ci/m3') == pytest.approx(1.0, 1e-3) + assert mat.waste_disposal_rating(limits='NRC_short_C') < 1.0 + assert mat.waste_disposal_rating(limits='Fetter') > 1.0 + + # With a lower density, it should be Class C under Fetter limits and Class A + # under NRC limits + mat = openmc.Material() + mat.add_nuclide('Tc99', 5.0e-2*density) + assert mat.waste_disposal_rating(limits='NRC_short_A') < 1.0 + assert mat.waste_disposal_rating(limits='Fetter') < 1.0 + + +def test_waste_disposal_rating(): + """Test waste_disposal_rating method""" + mat = openmc.Material() + mat.add_nuclide('K40', random.random()) + + # Check for correct classification based on actual activity + ci_m3 = mat.get_activity('Ci/m3') + assert mat.waste_disposal_rating(limits={'K40': 2*ci_m3}) < 1.0 + assert mat.waste_disposal_rating(limits={'K40': 0.5*ci_m3}) > 1.0 From 47ca2916aa85a2909a5f6e0a3442ab7c581894b1 Mon Sep 17 00:00:00 2001 From: Joffrey Dorville <54550047+JoffreyDorville@users.noreply.github.com> Date: Mon, 14 Apr 2025 09:07:48 -0500 Subject: [PATCH 009/373] Kinetics parameters using Iterated Fission Probability (#3133) Co-authored-by: Paul Romano --- CMakeLists.txt | 1 + docs/source/usersguide/index.rst | 1 + docs/source/usersguide/kinetics.rst | 110 ++++++++++ docs/source/usersguide/tallies.rst | 18 ++ include/openmc/bank.h | 8 + include/openmc/constants.h | 8 +- include/openmc/ifp.h | 188 +++++++++++++++++ include/openmc/particle_data.h | 7 + include/openmc/settings.h | 15 +- openmc/lib/tally.py | 4 +- openmc/settings.py | 29 +++ src/bank.cpp | 28 +++ src/eigenvalue.cpp | 82 +++++++- src/finalize.cpp | 3 +- src/ifp.cpp | 216 ++++++++++++++++++++ src/output.cpp | 3 + src/particle.cpp | 6 +- src/physics.cpp | 5 + src/reaction.cpp | 3 + src/settings.cpp | 17 ++ src/simulation.cpp | 6 + src/tallies/tally.cpp | 63 ++++++ src/tallies/tally_scoring.cpp | 51 +++++ tests/regression_tests/ifp/__init__.py | 0 tests/regression_tests/ifp/inputs_true.dat | 33 +++ tests/regression_tests/ifp/results_true.dat | 9 + tests/regression_tests/ifp/test.py | 45 ++++ tests/unit_tests/test_ifp.py | 49 +++++ 28 files changed, 1002 insertions(+), 6 deletions(-) create mode 100644 docs/source/usersguide/kinetics.rst create mode 100644 include/openmc/ifp.h create mode 100644 src/ifp.cpp create mode 100644 tests/regression_tests/ifp/__init__.py create mode 100644 tests/regression_tests/ifp/inputs_true.dat create mode 100644 tests/regression_tests/ifp/results_true.dat create mode 100644 tests/regression_tests/ifp/test.py create mode 100644 tests/unit_tests/test_ifp.py diff --git a/CMakeLists.txt b/CMakeLists.txt index 461abe508..8cb03a1a1 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -343,6 +343,7 @@ list(APPEND libopenmc_SOURCES src/geometry.cpp src/geometry_aux.cpp src/hdf5_interface.cpp + src/ifp.cpp src/initialize.cpp src/lattice.cpp src/material.cpp diff --git a/docs/source/usersguide/index.rst b/docs/source/usersguide/index.rst index aef9b1a1c..5f8e0197e 100644 --- a/docs/source/usersguide/index.rst +++ b/docs/source/usersguide/index.rst @@ -22,6 +22,7 @@ essential aspects of using OpenMC to perform simulations. plots depletion decay_sources + kinetics scripts processing parallel diff --git a/docs/source/usersguide/kinetics.rst b/docs/source/usersguide/kinetics.rst new file mode 100644 index 000000000..bdf26d341 --- /dev/null +++ b/docs/source/usersguide/kinetics.rst @@ -0,0 +1,110 @@ +.. _kinetics: + +=================== +Kinetics parameters +=================== + +OpenMC has the capability to estimate the following adjoint-weighted effective +generation time :math:`\Lambda_{\text{eff}}` and the effective delayed neutron +fraction :math:`\beta_{\text{eff}}`. These parameters are calculated using the +iterated fission probability (IFP) method [Hurwitz_1964]_ based on a similar +approach as in `Serpent 2 `_. The +implementation in OpenMC is limited to eigenvalue calculations and is described +in more details in [Dorville_2025]_. + +---------------------------------- +Iterated Fission Probability (IFP) +---------------------------------- + +With IFP, additional information needs to be recorded during the simulation +compared to a typical eigenvalue calculation. OpenMC stores an additional +set of values (neutron lifetime or delayed neutron group number for +:math:`\Lambda_{\text{eff}}` or :math:`\beta_{\text{eff}}`, respectively) +for every fission neutron simulated. Each set of values corresponds to +the values that are associated to the :math:`N_{\text{gen}}` direct ancestors +of any given fission neutron. + +:math:`N_{\text{gen}}` is referred to as the number of generations in the +IFP method and corresponds to the number of generations between the birth of +a fission neutron and the time its score is added to the IFP tally. By default, +OpenMC considers 10 generations but this value can be modified by the user via +the ``ifp_n_generation`` settings in the Python API:: + + settings.ifp_n_generation = 5 + +``ifp_n_generation`` should be greater than 0, but should also be lower than +or equal to the number of inactive batches declared for the calculation. +The respect of these constraints is verified by OpenMC before any calculation. + +OpenMC will automatically detect the type of data that needs to be stored based +on the tally scores selected by the user. This guarantees that only information +of interest are stored during a simulation and avoids using extra memory when +only one parameter is needed. The following table shows the tally scores that +are needed to compute kinetics parameters in OpenMC: + +.. table:: **OpenMC tally scores needed to calculate adjoint-weighted kinetics parameters** + :align: center + + =============================== ============================ ========================== ======== + OpenMC tally score \\ Parameter :math:`\Lambda_{\text{eff}}` :math:`\beta_{\text{eff}}` Both + =============================== ============================ ========================== ======== + ``ifp-time-numerator`` X X + ``ifp-beta-numerator`` X X + ``ifp-denominator`` X X X + =============================== ============================ ========================== ======== + +| + +.. note:: Because the memory footprint of additional data is generally non-negligible + with IFP, it is recommended to choose the value for ``ifp_n_generation`` carefully. + For example, using one generation for both kinetics parameters corresponds to store + one additional integer (for the delayed neutron group number used with + :math:`\beta_{\text{eff}}`) and one floating point value (for the neutron lifetime + used with :math:`\Lambda_{\text{eff}}`) for every fission neutron simulated once the + asymptotic regime is reached. + +----------------------------- +Obtaining kinetics parameters +----------------------------- + +Here is an example showing how to declare the three available IFP scores in a +single tally:: + + tally = openmc.Tally(name="ifp-scores") + tally.scores = [ + "ifp-time-numerator", + "ifp-beta-numerator", + "ifp-denominator" + ] + +The effective generation time :math:`\Lambda_{\text{eff}}` is calculated +by dividing the result of the ``ifp-time-numerator`` score by the one obtained +for ``ifp-denominator`` and by the :math:`k_{\text{eff}}` of the simulation: + +.. math:: + :label: lambda_eff + + \Lambda_{\text{eff}} = \frac{S_{\text{ifp-time-numerator}}}{S_{\text{ifp-denominator}} \times k_{\text{eff}}} + +The effective delayed neutron fraction :math:`\beta_{\text{eff}}` is calculated +by dividing the result of the ``ifp-beta-numerator`` score by the one obtained +for ``ifp-denominator``: + +.. math:: + :label: beta_eff + + \beta_{\text{eff}} = \frac{S_{\text{ifp-beta-numerator}}}{S_{\text{ifp-denominator}}} + +.. only:: html + + .. rubric:: References + +.. [Hurwitz_1964] H. Hurwitz Jr., "Naval Reactors Physics Handbook", volume 1, p. 864. + Radkowsky, A. (Ed.), Naval Reactors, Division of Reactor Development, U.S. + Atomic Energy Commission (1964). + +.. [Dorville_2025] J. Dorville, L. Labrie-Cleary, and P. K. Romano, "Implementation + of the Iterated Fission Probability Method in OpenMC to Compute Adjoint-Weighted + Kinetics Parameters", International Conference on Mathematics and Computational + Methods Applied to Nuclear Science and Engineering (M&C 2025), Denver, April 27-30, + 2025 (to be presented). diff --git a/docs/source/usersguide/tallies.rst b/docs/source/usersguide/tallies.rst index 02328af58..e3b4e508b 100644 --- a/docs/source/usersguide/tallies.rst +++ b/docs/source/usersguide/tallies.rst @@ -322,6 +322,24 @@ The following tables show all valid scores: | |particle. Note that this score can only be combined| | |with a cell filter and an energy filter. | +----------------------+---------------------------------------------------+ + |ifp-time-numerator |Adjoint-weighted lifetime of neutron produced by | + | |fission in units of seconds per source particle. | + | |This score is used to compute kinetics parameters | + | |using the iterated fission probability (IFP) | + | |method. | + +----------------------+---------------------------------------------------+ + |ifp-beta-numerator |Adjoint-weighted number of delayed fission events | + | |in units of number of delayed fission event per | + | |source particle. This score is used to compute | + | |kinetics parameters using the iterated fission | + | |probability (IFP) method. | + +----------------------+---------------------------------------------------+ + |ifp-denominator |Weights corresponding to the number of fission | + | |events in units of number of fission event per | + | |source particle. This score is used to compute | + | |kinetics parameters using the iterated fission | + | |probability (IFP) method. | + +----------------------+---------------------------------------------------+ .. _usersguide_tally_normalization: diff --git a/include/openmc/bank.h b/include/openmc/bank.h index 95386514d..fd8fbd73e 100644 --- a/include/openmc/bank.h +++ b/include/openmc/bank.h @@ -22,6 +22,14 @@ extern SharedArray surf_source_bank; extern SharedArray fission_bank; +extern vector> ifp_source_delayed_group_bank; + +extern vector> ifp_source_lifetime_bank; + +extern vector> ifp_fission_delayed_group_bank; + +extern vector> ifp_fission_lifetime_bank; + extern vector progeny_per_particle; } // namespace simulation diff --git a/include/openmc/constants.h b/include/openmc/constants.h index 2a7ce1990..252194528 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -312,7 +312,10 @@ enum TallyScore { SCORE_FISS_Q_PROMPT = -14, // prompt fission Q-value SCORE_FISS_Q_RECOV = -15, // recoverable fission Q-value SCORE_DECAY_RATE = -16, // delayed neutron precursor decay rate - SCORE_PULSE_HEIGHT = -17 // pulse-height + SCORE_PULSE_HEIGHT = -17, // pulse-height + SCORE_IFP_TIME_NUM = -18, // IFP lifetime numerator + SCORE_IFP_BETA_NUM = -19, // IFP delayed fraction numerator + SCORE_IFP_DENOM = -20 // IFP common denominator }; // Global tally parameters @@ -322,6 +325,9 @@ enum class GlobalTally { K_COLLISION, K_ABSORPTION, K_TRACKLENGTH, LEAKAGE }; // Miscellaneous constexpr int C_NONE {-1}; +// Default value of generation for IFP +constexpr int DEFAULT_IFP_N_GENERATION {10}; + // Interpolation rules enum class Interpolation { histogram = 1, diff --git a/include/openmc/ifp.h b/include/openmc/ifp.h new file mode 100644 index 000000000..633a262d5 --- /dev/null +++ b/include/openmc/ifp.h @@ -0,0 +1,188 @@ +#ifndef OPENMC_IFP_H +#define OPENMC_IFP_H + +#include "openmc/message_passing.h" +#include "openmc/particle.h" +#include "openmc/particle_data.h" +#include "openmc/settings.h" + +namespace openmc { + +//! Check the value of the IFP parameter for beta effective or both. +//! +//! \return true if "BetaEffective" or "Both", false otherwise. +bool is_beta_effective_or_both(); + +//! Check the value of the IFP parameter for generation time or both. +//! +//! \return true if "GenerationTime" or "Both", false otherwise. +bool is_generation_time_or_both(); + +//! Resize IFP vectors +//! +//! \param[in,out] delayed_groups List of delayed group numbers +//! \param[in,out] lifetimes List of lifetimes +//! \param[in] n Dimension to resize vectors +template +void resize_ifp_data(vector& delayed_groups, vector& lifetimes, int64_t n) +{ + if (is_beta_effective_or_both()) { + delayed_groups.resize(n); + } + if (is_generation_time_or_both()) { + lifetimes.resize(n); + } +} + +//! Update a list of values by adding a new value if the size +//! of the list can accomodate the new value or by shifting all +//! values to the left (removing the first value of the list +//! and adding the new value at the end of the list). +//! +//! \param[in] value Value to add to the list +//! \param[in] data Initial version of the list +//! \return Updated list +template +vector _ifp(const T& value, const vector& data) +{ + vector updated; + size_t source_idx = data.size(); + + if (source_idx < settings::ifp_n_generation) { + updated.resize(source_idx + 1); + for (size_t i = 0; i < source_idx; i++) { + updated[i] = data[i]; + } + updated[source_idx] = value; + } else if (source_idx == settings::ifp_n_generation) { + updated.resize(source_idx); + for (size_t i = 0; i < source_idx - 1; i++) { + updated[i] = data[i + 1]; + } + updated[source_idx - 1] = value; + } + return updated; +} + +//! \brief Iterated Fission Probability (IFP) method. +//! +//! Add the IFP information in the IFP banks using the same index +//! as the one used to append the fission site to the fission bank. +//! Multithreading protection is guaranteed by the index returned by the +//! thread_safe_append call in physics.cpp. +//! +//! Needs to be done after the delayed group is found. +//! +//! \param[in] p Particle +//! \param[in] site Fission site +//! \param[in] idx Bank index from the thread_safe_append call in physics.cpp +void ifp(const Particle& p, const SourceSite& site, int64_t idx); + +//! Resize the IFP banks used in the simulation +void resize_simulation_ifp_banks(); + +//! Retrieve IFP data from the IFP fission banks. +//! +//! \param[in] i_bank Index in the fission banks +//! \param[in,out] delayed_groups Delayed group numbers +//! \param[in,out] lifetimes Lifetimes lists +void copy_ifp_data_from_fission_banks( + int i_bank, vector& delayed_groups, vector& lifetimes); + +#ifdef OPENMC_MPI + +//! Deserialization information for transfer of IFP data using MPI +struct DeserializationInfo { + int64_t index_local; //!< local index + int64_t n; //!< number of sites sent +}; + +//! Broadcast the number of generation determined by the size of the first +//! element on the first processor. +//! +//! \param[in] n_generation Number of generations +//! \param[in] delayed_groups List of delayed group numbers lists +//! \param[in] lifetimes List of lifetimes lists +void broadcast_ifp_n_generation(int& n_generation, + const vector>& delayed_groups, + const vector>& lifetimes); + +//! Send IFP data using MPI. +//! +//! \param[in] idx Index of the first site +//! \param[in] n Number of sites to send +//! \param[in] n_generation Number of generations +//! \param[in] neighbor Index of the neighboring processor +//! \param[in] requests MPI requests +//! \param[in] delayed_groups List of delayed group numbers lists +//! \param[out] send_delayed_groups Delayed group numbers buffer +//! \param[in] lifetimes List of lifetimes lists +//! \param[out] send_lifetimes Lifetimes buffer +void send_ifp_info(int64_t idx, int64_t n, int n_generation, int neighbor, + vector& requests, const vector>& delayed_groups, + vector& send_delayed_groups, const vector>& lifetimes, + vector& send_lifetimes); + +//! Receive IFP data using MPI. +//! +//! \param[in] idx Index of the first site +//! \param[in] n Number of sites to receive +//! \param[in] n_generation Number of generations +//! \param[in] neighbor Index of the neighboring processor +//! \param[in] requests MPI requests +//! \param[in] delayed_groups List of delayed group numbers +//! \param[in] lifetimes List of lifetimes +//! \param[out] deserialization Information to deserialize the received data +void receive_ifp_data(int64_t idx, int64_t n, int n_generation, int neighbor, + vector& requests, vector& delayed_groups, + vector& lifetimes, vector& deserialization); + +//! Copy partial IFP data from local lists to source banks. +//! +//! \param[in] idx Index of the first site +//! \param[in] n Number of sites to copy +//! \param[in] i_bank Index in the IFP source banks +//! \param[in] delayed_groups List of delayed group numbers lists +//! \param[in] lifetimes List of lifetimes lists +void copy_partial_ifp_data_to_source_banks(int64_t idx, int n, int64_t i_bank, + const vector>& delayed_groups, + const vector>& lifetimes); + +//! Deserialize IFP information received using MPI and store it in +//! the IFP source banks. +//! +//! \param[in] n_generation Number of generations +//! \param[out] deserialization Information to deserialize the received data +//! \param[in] delayed_groups List of delayed group numbers +//! \param[in] lifetimes List of lifetimes +void deserialize_ifp_info(int n_generation, + const vector& deserialization, + const vector& delayed_groups, const vector& lifetimes); + +#endif + +//! Copy IFP temporary vectors to source banks. +//! +//! \param[in] delayed_groups List of delayed group numbers lists +//! \param[in] lifetimes List of lifetimes lists +void copy_complete_ifp_data_to_source_banks( + const vector>& delayed_groups, + const vector>& lifetimes); + +//! Allocate temporary vectors for IFP data. +//! +//! \param[in,out] delayed_groups List of delayed group numbers lists +//! \param[in,out] lifetimes List of delayed group numbers lists +void allocate_temporary_vector_ifp( + vector>& delayed_groups, vector>& lifetimes); + +//! Copy local IFP data to IFP fission banks. +//! +//! \param[in] delayed_groups_ptr Pointer to delayed group numbers +//! \param[in] lifetimes_ptr Pointer to lifetimes +void copy_ifp_data_to_fission_banks( + const vector* delayed_groups_ptr, const vector* lifetimes_ptr); + +} // namespace openmc + +#endif // OPENMC_IFP_H diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index 15ae57893..1570b780b 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -454,6 +454,9 @@ private: int cell_born_ {-1}; + // Iterated Fission Probability + double lifetime_ {0.0}; //!< neutron lifetime [s] + int n_collision_ {0}; bool write_track_ {false}; @@ -560,6 +563,10 @@ public: double& time_last() { return time_last_; } const double& time_last() const { return time_last_; } + // Particle lifetime + double& lifetime() { return lifetime_; } + const double& lifetime() const { return lifetime_; } + // What event took place, described in greater detail below TallyEvent& event() { return event_; } const TallyEvent& event() const { return event_; } diff --git a/include/openmc/settings.h b/include/openmc/settings.h index f3aff08b0..9017b2d08 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -24,6 +24,14 @@ enum class SSWCellType { To, }; +// Type of IFP parameters +enum class IFPParameter { + None, + Both, + BetaEffective, + GenerationTime, +}; + //============================================================================== // Global variable declarations //============================================================================== @@ -42,7 +50,8 @@ extern bool delayed_photon_scaling; //!< Scale fission photon yield to include delayed extern "C" bool entropy_on; //!< calculate Shannon entropy? extern "C" bool - event_based; //!< use event-based mode (instead of history-based) + event_based; //!< use event-based mode (instead of history-based) +extern bool ifp_on; //!< Use IFP for kinetics parameters? extern bool legendre_to_tabular; //!< convert Legendre distributions to tabular? extern bool material_cell_offsets; //!< create material cells offsets? extern "C" bool output_summary; //!< write summary.h5? @@ -112,6 +121,10 @@ extern array energy_cutoff; //!< Energy cutoff in [eV] for each particle type extern array time_cutoff; //!< Time cutoff in [s] for each particle type +extern int + ifp_n_generation; //!< Number of generation for Iterated Fission Probability +extern IFPParameter + ifp_parameter; //!< Parameter to calculate for Iterated Fission Probability extern int legendre_to_tabular_points; //!< number of points to convert Legendres extern int max_order; //!< Maximum Legendre order for multigroup data diff --git a/openmc/lib/tally.py b/openmc/lib/tally.py index d0b34aedc..c17b16597 100644 --- a/openmc/lib/tally.py +++ b/openmc/lib/tally.py @@ -104,7 +104,9 @@ _SCORES = { -5: 'absorption', -6: 'fission', -7: 'nu-fission', -8: 'kappa-fission', -9: 'current', -10: 'events', -11: 'delayed-nu-fission', -12: 'prompt-nu-fission', -13: 'inverse-velocity', -14: 'fission-q-prompt', - -15: 'fission-q-recoverable', -16: 'decay-rate', -17: 'pulse-height' + -15: 'fission-q-recoverable', -16: 'decay-rate', -17: 'pulse-height', + -18: 'ifp-time-numerator', -19: 'ifp-beta-numerator', + -20: 'ifp-denominator', } _ESTIMATORS = { 0: 'analog', 1: 'tracklength', 2: 'collision' diff --git a/openmc/settings.py b/openmc/settings.py index a2bf51a51..6fb36f3fc 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -86,6 +86,9 @@ class Settings: .. versionadded:: 0.12 generations_per_batch : int Number of generations per batch + ifp_n_generation : int + Number of generations to consider for the Iterated Fission Probability + method. max_lost_particles : int Maximum number of lost particles @@ -375,6 +378,9 @@ class Settings: self._output = None + # Iterated Fission Probability + self._ifp_n_generation = None + # Output options self._statepoint = {} self._sourcepoint = {} @@ -826,6 +832,17 @@ class Settings: cv.check_less_than('verbosity', verbosity, 10, True) self._verbosity = verbosity + @property + def ifp_n_generation(self) -> int: + return self._ifp_n_generation + + @ifp_n_generation.setter + def ifp_n_generation(self, ifp_n_generation: int): + if ifp_n_generation is not None: + cv.check_type("number of generations", ifp_n_generation, Integral) + cv.check_greater_than("number of generations", ifp_n_generation, 0) + self._ifp_n_generation = ifp_n_generation + @property def tabular_legendre(self) -> dict: return self._tabular_legendre @@ -1455,6 +1472,11 @@ class Settings: element = ET.SubElement(root, "no_reduce") element.text = str(self._no_reduce).lower() + def _create_ifp_n_generation_subelement(self, root): + if self._ifp_n_generation is not None: + element = ET.SubElement(root, "ifp_n_generation") + element.text = str(self._ifp_n_generation) + def _create_tabular_legendre_subelements(self, root): if self.tabular_legendre: element = ET.SubElement(root, "tabular_legendre") @@ -1888,6 +1910,11 @@ class Settings: if text is not None: self.verbosity = int(text) + def _ifp_n_generation_from_xml_element(self, root): + text = get_text(root, 'ifp_n_generation') + if text is not None: + self.ifp_n_generation = int(text) + def _tabular_legendre_from_xml_element(self, root): elem = root.find('tabular_legendre') if elem is not None: @@ -2116,6 +2143,7 @@ class Settings: self._create_trigger_subelement(element) self._create_no_reduce_subelement(element) self._create_verbosity_subelement(element) + self._create_ifp_n_generation_subelement(element) self._create_tabular_legendre_subelements(element) self._create_temperature_subelements(element) self._create_trace_subelement(element) @@ -2225,6 +2253,7 @@ class Settings: settings._trigger_from_xml_element(elem) settings._no_reduce_from_xml_element(elem) settings._verbosity_from_xml_element(elem) + settings._ifp_n_generation_from_xml_element(elem) settings._tabular_legendre_from_xml_element(elem) settings._temperature_from_xml_element(elem) settings._trace_from_xml_element(elem) diff --git a/src/bank.cpp b/src/bank.cpp index 8d00d5440..9955939f6 100644 --- a/src/bank.cpp +++ b/src/bank.cpp @@ -1,6 +1,7 @@ #include "openmc/bank.h" #include "openmc/capi.h" #include "openmc/error.h" +#include "openmc/ifp.h" #include "openmc/message_passing.h" #include "openmc/simulation.h" #include "openmc/vector.h" @@ -26,6 +27,14 @@ SharedArray surf_source_bank; // function. SharedArray fission_bank; +vector> ifp_source_delayed_group_bank; + +vector> ifp_source_lifetime_bank; + +vector> ifp_fission_delayed_group_bank; + +vector> ifp_fission_lifetime_bank; + // Each entry in this vector corresponds to the number of progeny produced // this generation for the particle located at that index. This vector is // used to efficiently sort the fission bank after each iteration. @@ -43,6 +52,10 @@ void free_memory_bank() simulation::surf_source_bank.clear(); simulation::fission_bank.clear(); simulation::progeny_per_particle.clear(); + simulation::ifp_source_delayed_group_bank.clear(); + simulation::ifp_source_lifetime_bank.clear(); + simulation::ifp_fission_delayed_group_bank.clear(); + simulation::ifp_fission_lifetime_bank.clear(); } void init_fission_bank(int64_t max) @@ -82,6 +95,8 @@ void sort_fission_bank() // over provisioned, so we can use that as scratch space. SourceSite* sorted_bank; vector sorted_bank_holder; + vector> sorted_ifp_delayed_group_bank; + vector> sorted_ifp_lifetime_bank; // If there is not enough space, allocate a temporary vector and point to it if (simulation::fission_bank.size() > @@ -92,6 +107,11 @@ void sort_fission_bank() sorted_bank = &simulation::fission_bank[simulation::fission_bank.size()]; } + if (settings::ifp_on) { + allocate_temporary_vector_ifp( + sorted_ifp_delayed_group_bank, sorted_ifp_lifetime_bank); + } + // Use parent and progeny indices to sort fission bank for (int64_t i = 0; i < simulation::fission_bank.size(); i++) { const auto& site = simulation::fission_bank[i]; @@ -102,11 +122,19 @@ void sort_fission_bank() "shared fission bank size."); } sorted_bank[idx] = site; + if (settings::ifp_on) { + copy_ifp_data_from_fission_banks( + i, sorted_ifp_delayed_group_bank[idx], sorted_ifp_lifetime_bank[idx]); + } } // Copy sorted bank into the fission bank std::copy(sorted_bank, sorted_bank + simulation::fission_bank.size(), simulation::fission_bank.data()); + if (settings::ifp_on) { + copy_ifp_data_to_fission_banks( + sorted_ifp_delayed_group_bank.data(), sorted_ifp_lifetime_bank.data()); + } } //============================================================================== diff --git a/src/eigenvalue.cpp b/src/eigenvalue.cpp index 8669d76f9..2685bbe98 100644 --- a/src/eigenvalue.cpp +++ b/src/eigenvalue.cpp @@ -11,6 +11,7 @@ #include "openmc/constants.h" #include "openmc/error.h" #include "openmc/hdf5_interface.h" +#include "openmc/ifp.h" #include "openmc/math_functions.h" #include "openmc/mesh.h" #include "openmc/message_passing.h" @@ -153,8 +154,17 @@ void synchronize_bank() // Allocate temporary source bank -- we don't really know how many fission // sites were created, so overallocate by a factor of 3 int64_t index_temp = 0; + vector temp_sites(3 * simulation::work_per_rank); + // Temporary banks for IFP + vector> temp_delayed_groups; + vector> temp_lifetimes; + if (settings::ifp_on) { + resize_ifp_data( + temp_delayed_groups, temp_lifetimes, 3 * simulation::work_per_rank); + } + for (int64_t i = 0; i < simulation::fission_bank.size(); i++) { const auto& site = simulation::fission_bank[i]; @@ -165,6 +175,10 @@ void synchronize_bank() if (total < settings::n_particles) { for (int64_t j = 1; j <= settings::n_particles / total; ++j) { temp_sites[index_temp] = site; + if (settings::ifp_on) { + copy_ifp_data_from_fission_banks( + i, temp_delayed_groups[index_temp], temp_lifetimes[index_temp]); + } ++index_temp; } } @@ -172,6 +186,10 @@ void synchronize_bank() // Randomly sample sites needed if (prn(&seed) < p_sample) { temp_sites[index_temp] = site; + if (settings::ifp_on) { + copy_ifp_data_from_fission_banks( + i, temp_delayed_groups[index_temp], temp_lifetimes[index_temp]); + } ++index_temp; } } @@ -188,6 +206,8 @@ void synchronize_bank() MPI_Exscan(&index_temp, &start, 1, MPI_INT64_T, MPI_SUM, mpi::intracomm); finish = start + index_temp; + // TODO: protect for MPI_Exscan at rank 0 + // Allocate space for bank_position if this hasn't been done yet int64_t bank_position[mpi::n_procs]; MPI_Allgather( @@ -211,9 +231,15 @@ void synchronize_bank() // If we have too few sites, repeat sites from the very end of the // fission bank sites_needed = settings::n_particles - finish; + // TODO: sites_needed > simulation::fission_bank.size() or other test to + // make sure we don't need info from other proc for (int i = 0; i < sites_needed; ++i) { int i_bank = simulation::fission_bank.size() - sites_needed + i; temp_sites[index_temp] = simulation::fission_bank[i_bank]; + if (settings::ifp_on) { + copy_ifp_data_from_fission_banks(i_bank, + temp_delayed_groups[index_temp], temp_lifetimes[index_temp]); + } ++index_temp; } } @@ -229,15 +255,32 @@ void synchronize_bank() // ========================================================================== // SEND BANK SITES TO NEIGHBORS + // IFP number of generation + int ifp_n_generation; + if (settings::ifp_on) { + broadcast_ifp_n_generation( + ifp_n_generation, temp_delayed_groups, temp_lifetimes); + } + int64_t index_local = 0; vector requests; + // IFP send buffers + vector send_delayed_groups; + vector send_lifetimes; + if (start < settings::n_particles) { // Determine the index of the processor which has the first part of the // source_bank for the local processor int neighbor = upper_bound_index( simulation::work_index.begin(), simulation::work_index.end(), start); + // Resize IFP send buffers + if (settings::ifp_on && mpi::n_procs > 1) { + resize_ifp_data(send_delayed_groups, send_lifetimes, + ifp_n_generation * 3 * simulation::work_per_rank); + } + while (start < finish) { // Determine the number of sites to send int64_t n = @@ -250,6 +293,13 @@ void synchronize_bank() MPI_Isend(&temp_sites[index_local], static_cast(n), mpi::source_site, neighbor, mpi::rank, mpi::intracomm, &requests.back()); + + if (settings::ifp_on) { + // Send IFP data + send_ifp_info(index_local, n, ifp_n_generation, neighbor, requests, + temp_delayed_groups, send_delayed_groups, temp_lifetimes, + send_lifetimes); + } } // Increment all indices @@ -271,6 +321,11 @@ void synchronize_bank() start = simulation::work_index[mpi::rank]; index_local = 0; + // IFP receive buffers + vector recv_delayed_groups; + vector recv_lifetimes; + vector deserialization_info; + // Determine what process has the source sites that will need to be stored at // the beginning of this processor's source bank. @@ -282,6 +337,12 @@ void synchronize_bank() upper_bound_index(bank_position, bank_position + mpi::n_procs, start); } + // Resize IFP receive buffers + if (settings::ifp_on && mpi::n_procs > 1) { + resize_ifp_data(recv_delayed_groups, recv_lifetimes, + ifp_n_generation * simulation::work_per_rank); + } + while (start < simulation::work_index[mpi::rank + 1]) { // Determine how many sites need to be received int64_t n; @@ -301,13 +362,24 @@ void synchronize_bank() MPI_Irecv(&simulation::source_bank[index_local], static_cast(n), mpi::source_site, neighbor, neighbor, mpi::intracomm, &requests.back()); + if (settings::ifp_on) { + // Receive IFP data + receive_ifp_data(index_local, n, ifp_n_generation, neighbor, requests, + recv_delayed_groups, recv_lifetimes, deserialization_info); + } + } else { - // If the source sites are on this procesor, we can simply copy them + // If the source sites are on this processor, we can simply copy them // from the temp_sites bank index_temp = start - bank_position[mpi::rank]; std::copy(&temp_sites[index_temp], &temp_sites[index_temp + n], &simulation::source_bank[index_local]); + + if (settings::ifp_on) { + copy_partial_ifp_data_to_source_banks( + index_temp, n, index_local, temp_delayed_groups, temp_lifetimes); + } } // Increment all indices @@ -323,9 +395,17 @@ void synchronize_bank() int n_request = requests.size(); MPI_Waitall(n_request, requests.data(), MPI_STATUSES_IGNORE); + if (settings::ifp_on) { + deserialize_ifp_info(ifp_n_generation, deserialization_info, + recv_delayed_groups, recv_lifetimes); + } + #else std::copy(temp_sites.data(), temp_sites.data() + settings::n_particles, simulation::source_bank.begin()); + if (settings::ifp_on) { + copy_complete_ifp_data_to_source_banks(temp_delayed_groups, temp_lifetimes); + } #endif simulation::time_bank_sendrecv.stop(); diff --git a/src/finalize.cpp b/src/finalize.cpp index ed3d0e7f4..54aa1d1d9 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -171,8 +171,9 @@ int openmc_finalize() // Free all MPI types #ifdef OPENMC_MPI - if (mpi::source_site != MPI_DATATYPE_NULL) + if (mpi::source_site != MPI_DATATYPE_NULL) { MPI_Type_free(&mpi::source_site); + } #endif openmc_reset_random_ray(); diff --git a/src/ifp.cpp b/src/ifp.cpp new file mode 100644 index 000000000..1f81f26f6 --- /dev/null +++ b/src/ifp.cpp @@ -0,0 +1,216 @@ +#include "openmc/ifp.h" + +#include "openmc/bank.h" +#include "openmc/message_passing.h" +#include "openmc/particle.h" +#include "openmc/particle_data.h" +#include "openmc/settings.h" +#include "openmc/simulation.h" +#include "openmc/vector.h" + +namespace openmc { + +bool is_beta_effective_or_both() +{ + if (settings::ifp_parameter == IFPParameter::BetaEffective || + settings::ifp_parameter == IFPParameter::Both) { + return true; + } + return false; +} + +bool is_generation_time_or_both() +{ + if (settings::ifp_parameter == IFPParameter::GenerationTime || + settings::ifp_parameter == IFPParameter::Both) { + return true; + } + return false; +} + +void ifp(const Particle& p, const SourceSite& site, int64_t idx) +{ + if (is_beta_effective_or_both()) { + const auto& delayed_groups = + simulation::ifp_source_delayed_group_bank[p.current_work() - 1]; + simulation::ifp_fission_delayed_group_bank[idx] = + _ifp(site.delayed_group, delayed_groups); + } + if (is_generation_time_or_both()) { + const auto& lifetimes = + simulation::ifp_source_lifetime_bank[p.current_work() - 1]; + simulation::ifp_fission_lifetime_bank[idx] = _ifp(p.lifetime(), lifetimes); + } +} + +void resize_simulation_ifp_banks() +{ + resize_ifp_data(simulation::ifp_source_delayed_group_bank, + simulation::ifp_source_lifetime_bank, simulation::work_per_rank); + resize_ifp_data(simulation::ifp_fission_delayed_group_bank, + simulation::ifp_fission_lifetime_bank, 3 * simulation::work_per_rank); +} + +void copy_ifp_data_from_fission_banks( + int i_bank, vector& delayed_groups, vector& lifetimes) +{ + if (is_beta_effective_or_both()) { + delayed_groups = simulation::ifp_fission_delayed_group_bank[i_bank]; + } + if (is_generation_time_or_both()) { + lifetimes = simulation::ifp_fission_lifetime_bank[i_bank]; + } +} + +#ifdef OPENMC_MPI + +void broadcast_ifp_n_generation(int& n_generation, + const vector>& delayed_groups, + const vector>& lifetimes) +{ + if (mpi::rank == 0) { + if (is_beta_effective_or_both()) { + n_generation = static_cast(delayed_groups[0].size()); + } else { + n_generation = static_cast(lifetimes[0].size()); + } + } + MPI_Bcast(&n_generation, 1, MPI_INT, 0, mpi::intracomm); +} + +void send_ifp_info(int64_t idx, int64_t n, int n_generation, int neighbor, + vector& requests, const vector>& delayed_groups, + vector& send_delayed_groups, const vector>& lifetimes, + vector& send_lifetimes) +{ + // Copy data in send buffers + for (int i = idx; i < idx + n; i++) { + if (is_beta_effective_or_both()) { + std::copy(delayed_groups[i].begin(), delayed_groups[i].end(), + send_delayed_groups.begin() + i * n_generation); + } + if (is_generation_time_or_both()) { + std::copy(lifetimes[i].begin(), lifetimes[i].end(), + send_lifetimes.begin() + i * n_generation); + } + } + // Send delayed groups + if (is_beta_effective_or_both()) { + requests.emplace_back(); + MPI_Isend(&send_delayed_groups[n_generation * idx], + n_generation * static_cast(n), MPI_INT, neighbor, mpi::rank, + mpi::intracomm, &requests.back()); + } + // Send lifetimes + if (is_generation_time_or_both()) { + requests.emplace_back(); + MPI_Isend(&send_lifetimes[n_generation * idx], + n_generation * static_cast(n), MPI_DOUBLE, neighbor, mpi::rank, + mpi::intracomm, &requests.back()); + } +} + +void receive_ifp_data(int64_t idx, int64_t n, int n_generation, int neighbor, + vector& requests, vector& delayed_groups, + vector& lifetimes, vector& deserialization) +{ + // Receive delayed groups + if (is_beta_effective_or_both()) { + requests.emplace_back(); + MPI_Irecv(&delayed_groups[n_generation * idx], + n_generation * static_cast(n), MPI_INT, neighbor, neighbor, + mpi::intracomm, &requests.back()); + } + // Receive lifetimes + if (is_generation_time_or_both()) { + requests.emplace_back(); + MPI_Irecv(&lifetimes[n_generation * idx], + n_generation * static_cast(n), MPI_DOUBLE, neighbor, neighbor, + mpi::intracomm, &requests.back()); + } + // Deserialization info to reconstruct data later + DeserializationInfo info = {idx, n}; + deserialization.push_back(info); +} + +void copy_partial_ifp_data_to_source_banks(int64_t idx, int n, int64_t i_bank, + const vector>& delayed_groups, + const vector>& lifetimes) +{ + if (is_beta_effective_or_both()) { + std::copy(&delayed_groups[idx], &delayed_groups[idx + n], + &simulation::ifp_source_delayed_group_bank[i_bank]); + } + if (is_generation_time_or_both()) { + std::copy(&lifetimes[idx], &lifetimes[idx + n], + &simulation::ifp_source_lifetime_bank[i_bank]); + } +} + +void deserialize_ifp_info(int n_generation, + const vector& deserialization, + const vector& delayed_groups, const vector& lifetimes) +{ + for (auto info : deserialization) { + int64_t index_local = info.index_local; + int64_t n = info.n; + + for (int i = index_local; i < index_local + n; i++) { + if (is_beta_effective_or_both()) { + vector delayed_groups_received( + delayed_groups.begin() + n_generation * i, + delayed_groups.begin() + n_generation * (i + 1)); + simulation::ifp_source_delayed_group_bank[i] = delayed_groups_received; + } + if (is_generation_time_or_both()) { + vector lifetimes_received(lifetimes.begin() + n_generation * i, + lifetimes.begin() + n_generation * (i + 1)); + simulation::ifp_source_lifetime_bank[i] = lifetimes_received; + } + } + } +} + +#endif + +void copy_complete_ifp_data_to_source_banks( + const vector>& delayed_groups, + const vector>& lifetimes) +{ + if (is_beta_effective_or_both()) { + std::copy(delayed_groups.data(), + delayed_groups.data() + settings::n_particles, + simulation::ifp_source_delayed_group_bank.begin()); + } + if (is_generation_time_or_both()) { + std::copy(lifetimes.data(), lifetimes.data() + settings::n_particles, + simulation::ifp_source_lifetime_bank.begin()); + } +} + +void allocate_temporary_vector_ifp( + vector>& delayed_groups, vector>& lifetimes) +{ + if (is_beta_effective_or_both()) { + delayed_groups.resize(simulation::fission_bank.size()); + } + if (is_generation_time_or_both()) { + lifetimes.resize(simulation::fission_bank.size()); + } +} + +void copy_ifp_data_to_fission_banks(const vector* const delayed_groups_ptr, + const vector* lifetimes_ptr) +{ + if (is_beta_effective_or_both()) { + std::copy(delayed_groups_ptr, + delayed_groups_ptr + simulation::fission_bank.size(), + simulation::ifp_fission_delayed_group_bank.data()); + } + if (is_generation_time_or_both()) { + std::copy(lifetimes_ptr, lifetimes_ptr + simulation::fission_bank.size(), + simulation::ifp_fission_lifetime_bank.data()); + } +} + +} // namespace openmc diff --git a/src/output.cpp b/src/output.cpp index e20868efb..baaf682a1 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -593,6 +593,9 @@ const std::unordered_map score_names = { {SCORE_FISS_Q_RECOV, "Recoverable fission power"}, {SCORE_CURRENT, "Current"}, {SCORE_PULSE_HEIGHT, "pulse-height"}, + {SCORE_IFP_TIME_NUM, "IFP lifetime numerator"}, + {SCORE_IFP_BETA_NUM, "IFP delayed fraction numerator"}, + {SCORE_IFP_DENOM, "IFP common denominator"}, }; //! Create an ASCII output file showing all tally results. diff --git a/src/particle.cpp b/src/particle.cpp index c51011d6b..324276d15 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -116,6 +116,7 @@ void Particle::from_source(const SourceSite* src) n_collision() = 0; fission() = false; zero_flux_derivs(); + lifetime() = 0.0; // Copy attributes from source bank site type() = src->particle; @@ -235,7 +236,9 @@ void Particle::event_advance() for (int j = 0; j < n_coord(); ++j) { coord(j).r += distance * coord(j).u; } - this->time() += distance / this->speed(); + double dt = distance / this->speed(); + this->time() += dt; + this->lifetime() += dt; // Kill particle if its time exceeds the cutoff bool hit_time_boundary = false; @@ -243,6 +246,7 @@ void Particle::event_advance() if (time() > time_cutoff) { double dt = time() - time_cutoff; time() = time_cutoff; + lifetime() = time_cutoff; double push_back_distance = speed() * dt; this->move_distance(-push_back_distance); diff --git a/src/physics.cpp b/src/physics.cpp index 72c04a5ca..a8e5b9e81 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -8,6 +8,7 @@ #include "openmc/eigenvalue.h" #include "openmc/endf.h" #include "openmc/error.h" +#include "openmc/ifp.h" #include "openmc/material.h" #include "openmc/math_functions.h" #include "openmc/message_passing.h" @@ -233,6 +234,10 @@ void create_fission_sites(Particle& p, int i_nuclide, const Reaction& rx) // Break out of loop as no more sites can be added to fission bank break; } + // Iterated Fission Probability (IFP) method + if (settings::ifp_on) { + ifp(p, site, idx); + } } else { p.secondary_bank().push_back(site); } diff --git a/src/reaction.cpp b/src/reaction.cpp index 971473438..d96790c6d 100644 --- a/src/reaction.cpp +++ b/src/reaction.cpp @@ -202,6 +202,9 @@ std::unordered_map REACTION_NAME_MAP { {SCORE_FISS_Q_PROMPT, "fission-q-prompt"}, {SCORE_FISS_Q_RECOV, "fission-q-recoverable"}, {SCORE_PULSE_HEIGHT, "pulse-height"}, + {SCORE_IFP_TIME_NUM, "ifp-time-numerator"}, + {SCORE_IFP_BETA_NUM, "ifp-beta-numerator"}, + {SCORE_IFP_DENOM, "ifp-denominator"}, // Normal ENDF-based reactions {TOTAL_XS, "(n,total)"}, {ELASTIC, "(n,elastic)"}, diff --git a/src/settings.cpp b/src/settings.cpp index 53fcdec38..c135fa339 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -52,6 +52,7 @@ bool create_fission_neutrons {true}; bool delayed_photon_scaling {true}; bool entropy_on {false}; bool event_based {false}; +bool ifp_on {false}; bool legendre_to_tabular {true}; bool material_cell_offsets {true}; bool output_summary {true}; @@ -106,6 +107,8 @@ int max_particle_events {1000000}; ElectronTreatment electron_treatment {ElectronTreatment::TTB}; array energy_cutoff {0.0, 1000.0, 0.0, 0.0}; array time_cutoff {INFTY, INFTY, INFTY, INFTY}; +int ifp_n_generation {-1}; +IFPParameter ifp_parameter {IFPParameter::None}; int legendre_to_tabular_points {C_NONE}; int max_order {0}; int n_log_bins {8000}; @@ -1059,6 +1062,20 @@ void read_settings_xml(pugi::xml_node root) temperature_range[1] = range.at(1); } + // Check for user value for the number of generation of the Iterated Fission + // Probability (IFP) method + if (check_for_node(root, "ifp_n_generation")) { + ifp_n_generation = std::stoi(get_node_value(root, "ifp_n_generation")); + if (ifp_n_generation <= 0) { + fatal_error("'ifp_n_generation' must be greater than 0."); + } + // Avoid tallying 0 if IFP logs are not complete when active cycles start + if (ifp_n_generation > n_inactive) { + fatal_error("'ifp_n_generation' must be lower than or equal to the " + "number of inactive cycles."); + } + } + // Check for tabular_legendre options if (check_for_node(root, "tabular_legendre")) { // Get pointer to tabular_legendre node diff --git a/src/simulation.cpp b/src/simulation.cpp index 74a7dbe63..e4521c06d 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -7,6 +7,7 @@ #include "openmc/error.h" #include "openmc/event.h" #include "openmc/geometry_aux.h" +#include "openmc/ifp.h" #include "openmc/material.h" #include "openmc/mcpl_interface.h" #include "openmc/message_passing.h" @@ -335,6 +336,11 @@ void allocate_banks() // Allocate fission bank init_fission_bank(3 * simulation::work_per_rank); + + // Allocate IFP bank + if (settings::ifp_on) { + resize_simulation_ifp_banks(); + } } if (settings::surf_source_write) { diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 96d684f71..35805b20d 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -180,6 +180,64 @@ Tally::Tally(pugi::xml_node node) fatal_error(fmt::format("No scores specified on tally {}.", id_)); } + // Set IFP if needed + if (!settings::ifp_on) { + // Determine if this tally has an IFP score + bool has_ifp_score = false; + for (int score : scores_) { + if (score == SCORE_IFP_TIME_NUM || score == SCORE_IFP_BETA_NUM || + score == SCORE_IFP_DENOM) { + has_ifp_score = true; + break; + } + } + + // Check for errors + if (has_ifp_score) { + if (settings::run_mode == RunMode::EIGENVALUE) { + if (settings::ifp_n_generation < 0) { + settings::ifp_n_generation = DEFAULT_IFP_N_GENERATION; + warning(fmt::format( + "{} generations will be used for IFP (default value). It can be " + "changed using the 'ifp_n_generation' settings.", + settings::ifp_n_generation)); + } + if (settings::ifp_n_generation > settings::n_inactive) { + fatal_error("'ifp_n_generation' must be lower than or equal to the " + "number of inactive cycles."); + } + settings::ifp_on = true; + } else { + fatal_error( + "Iterated Fission Probability can only be used in an eigenvalue " + "calculation."); + } + } + } + + // Set IFP parameters if needed + if (settings::ifp_on) { + for (int score : scores_) { + switch (score) { + case SCORE_IFP_TIME_NUM: + if (settings::ifp_parameter == IFPParameter::None) { + settings::ifp_parameter = IFPParameter::GenerationTime; + } else if (settings::ifp_parameter == IFPParameter::BetaEffective) { + settings::ifp_parameter = IFPParameter::Both; + } + break; + case SCORE_IFP_BETA_NUM: + case SCORE_IFP_DENOM: + if (settings::ifp_parameter == IFPParameter::None) { + settings::ifp_parameter = IFPParameter::BetaEffective; + } else if (settings::ifp_parameter == IFPParameter::GenerationTime) { + settings::ifp_parameter = IFPParameter::Both; + } + break; + } + } + } + // Check if tally is compatible with particle type if (!settings::photon_transport) { for (int score : scores_) { @@ -585,7 +643,12 @@ void Tally::set_scores(const vector& scores) } } } + break; + case SCORE_IFP_TIME_NUM: + case SCORE_IFP_BETA_NUM: + case SCORE_IFP_DENOM: + estimator_ = TallyEstimator::COLLISION; break; } diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 02cb48567..5c6386fb4 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -4,6 +4,7 @@ #include "openmc/capi.h" #include "openmc/constants.h" #include "openmc/error.h" +#include "openmc/ifp.h" #include "openmc/material.h" #include "openmc/mgxs_interface.h" #include "openmc/nuclide.h" @@ -890,6 +891,56 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, score_fission_q(p, score_bin, tally, flux, i_nuclide, atom_density); break; + case SCORE_IFP_TIME_NUM: + if (settings::ifp_on) { + if ((p.type() == Type::neutron) && (p.fission())) { + if (is_generation_time_or_both()) { + const auto& lifetimes = + simulation::ifp_source_lifetime_bank[p.current_work() - 1]; + if (lifetimes.size() == settings::ifp_n_generation) { + score = lifetimes[0] * p.wgt_last(); + } + } + } + } + break; + + case SCORE_IFP_BETA_NUM: + if (settings::ifp_on) { + if ((p.type() == Type::neutron) && (p.fission())) { + if (is_beta_effective_or_both()) { + const auto& delayed_groups = + simulation::ifp_source_delayed_group_bank[p.current_work() - 1]; + if (delayed_groups.size() == settings::ifp_n_generation) { + if (delayed_groups[0] > 0) { + score = p.wgt_last(); + } + } + } + } + } + break; + + case SCORE_IFP_DENOM: + if (settings::ifp_on) { + if ((p.type() == Type::neutron) && (p.fission())) { + int ifp_data_size; + if (is_beta_effective_or_both()) { + ifp_data_size = static_cast( + simulation::ifp_source_delayed_group_bank[p.current_work() - 1] + .size()); + } else { + ifp_data_size = static_cast( + simulation::ifp_source_lifetime_bank[p.current_work() - 1] + .size()); + } + if (ifp_data_size == settings::ifp_n_generation) { + score = p.wgt_last(); + } + } + } + break; + case N_2N: case N_3N: case N_4N: diff --git a/tests/regression_tests/ifp/__init__.py b/tests/regression_tests/ifp/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/ifp/inputs_true.dat b/tests/regression_tests/ifp/inputs_true.dat new file mode 100644 index 000000000..a3a3f1d77 --- /dev/null +++ b/tests/regression_tests/ifp/inputs_true.dat @@ -0,0 +1,33 @@ + + + + + + + + + + + + + + eigenvalue + 1000 + 20 + 5 + + + -10.0 -10.0 -10.0 10.0 10.0 10.0 + + + true + + + 5 + + + + ifp-time-numerator ifp-beta-numerator ifp-denominator + + + diff --git a/tests/regression_tests/ifp/results_true.dat b/tests/regression_tests/ifp/results_true.dat new file mode 100644 index 000000000..a74e2bd78 --- /dev/null +++ b/tests/regression_tests/ifp/results_true.dat @@ -0,0 +1,9 @@ +k-combined: +1.007452E+00 5.705278E-03 +tally 1: +8.996235E-08 +5.461421E-16 +4.800000E-02 +4.680000E-04 +1.512000E+01 +1.526063E+01 diff --git a/tests/regression_tests/ifp/test.py b/tests/regression_tests/ifp/test.py new file mode 100644 index 000000000..6969a54c4 --- /dev/null +++ b/tests/regression_tests/ifp/test.py @@ -0,0 +1,45 @@ +"""Test the Iterated Fission Probability (IFP) method to compute adjoint-weighted +kinetics parameters using dedicated tallies.""" + +import openmc +import pytest + +from tests.testing_harness import PyAPITestHarness + + +@pytest.fixture() +def ifp_model(): + model = openmc.Model() + + # Material + material = openmc.Material(name="core") + material.add_nuclide("U235", 1.0) + material.set_density('g/cm3', 16.0) + + # Geometry + radius = 10.0 + sphere = openmc.Sphere(r=radius, boundary_type="vacuum") + cell = openmc.Cell(region=-sphere, fill=material) + model.geometry = openmc.Geometry([cell]) + + # Settings + model.settings.particles = 1000 + model.settings.batches = 20 + model.settings.inactive = 5 + model.settings.ifp_n_generation = 5 + + space = openmc.stats.Box(*cell.bounding_box) + model.settings.source = openmc.IndependentSource( + space=space, constraints={'fissionable': True}) + + # Tally IFP scores + tally = openmc.Tally(name="ifp-scores") + tally.scores = ["ifp-time-numerator", "ifp-beta-numerator", "ifp-denominator"] + model.tallies = [tally] + + return model + + +def test_iterated_fission_probability(ifp_model): + harness = PyAPITestHarness("statepoint.20.h5", model=ifp_model) + harness.main() diff --git a/tests/unit_tests/test_ifp.py b/tests/unit_tests/test_ifp.py new file mode 100644 index 000000000..8d0fd9801 --- /dev/null +++ b/tests/unit_tests/test_ifp.py @@ -0,0 +1,49 @@ +"""Test the Iterated Fission Probability (IFP) method to compute adjoint-weighted +kinetics parameters using dedicated tallies.""" + +import pytest +import openmc + + +def test_xml_serialization(run_in_tmpdir): + """Check that a simple use case can be written and read in XML.""" + parameter = 5 + settings = openmc.Settings() + settings.ifp_n_generation = parameter + settings.export_to_xml() + + read_settings = openmc.Settings.from_xml() + assert read_settings.ifp_n_generation == parameter + + +@pytest.fixture(scope="module") +def geometry(): + openmc.reset_auto_ids() + material = openmc.Material() + material.add_nuclide("U235", 1.0) + sphere = openmc.Sphere(r=1.0, boundary_type="vacuum") + cell = openmc.Cell(region=-sphere, fill=material) + return openmc.Geometry([cell]) + + +@pytest.mark.parametrize( + "options, error", + [ + ({"ifp_n_generation": 0}, ValueError), + ({"ifp_n_generation": -1}, ValueError), + ({"run_mode": "fixed source"}, RuntimeError), + ({"inactive": 5, "ifp_n_generation": 6}, RuntimeError), + ({"inactive": 9}, RuntimeError) + ], +) +def test_exceptions(options, error, run_in_tmpdir, geometry): + """Test settings configuration that should return an error.""" + with pytest.raises(error): + settings = openmc.Settings(**options) + settings.particles = 100 + settings.batches = 15 + tally = openmc.Tally(name="ifp-scores") + tally.scores = ["ifp-time-numerator", "ifp-beta-numerator", "ifp-denominator"] + tallies = openmc.Tallies([tally]) + model = openmc.Model(geometry=geometry, settings=settings, tallies=tallies) + model.run() From a1134409863361c553014150949695407dea8287 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Tue, 22 Apr 2025 12:17:04 -0500 Subject: [PATCH 010/373] Small Fixes to Allow Random Ray to Work with DAGMC (#3374) Co-authored-by: Patrick Shriwise --- openmc/model/model.py | 121 +++++++++++++++-------- src/random_ray/random_ray.cpp | 2 +- src/random_ray/random_ray_simulation.cpp | 4 +- 3 files changed, 84 insertions(+), 43 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index 260059f4a..9ff574ec6 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -263,7 +263,7 @@ class Model: return model def init_lib(self, threads=None, geometry_debug=False, restart_file=None, - tracks=False, output=True, event_based=None, intracomm=None): + tracks=False, output=True, event_based=None, intracomm=None, directory=None): """Initializes the model in memory via the C API .. versionadded:: 0.13.0 @@ -291,6 +291,8 @@ class Model: the Settings will be used. intracomm : mpi4py.MPI.Intracomm or None, optional MPI intracommunicator + directory : str or None, optional + Directory to write XML files to. Defaults to None. """ import openmc.lib @@ -304,7 +306,8 @@ class Model: args = _process_CLI_arguments( volume=False, geometry_debug=geometry_debug, restart_file=restart_file, threads=threads, tracks=tracks, - event_based=event_based) + event_based=event_based, path_input=directory) + # Args adds the openmc_exec command in the first entry; remove it args = args[1:] @@ -318,7 +321,10 @@ class Model: self._intracomm = DummyCommunicator() if self._intracomm.rank == 0: - self.export_to_xml() + if directory is not None: + self.export_to_xml(directory=directory) + else: + self.export_to_xml() self._intracomm.barrier() # We cannot pass DummyCommunicator to openmc.lib.init so pass instead @@ -1443,7 +1449,7 @@ class Model: self.geometry.get_all_materials().values() ) - def _generate_infinite_medium_mgxs(self, groups, nparticles, mgxs_path, correction): + def _generate_infinite_medium_mgxs(self, groups, nparticles, mgxs_path, correction, directory): """Generate a MGXS library by running multiple OpenMC simulations, each representing an infinite medium simulation of a single isolated material. A discrete source is used to sample particles, with an equal @@ -1455,8 +1461,15 @@ class Model: ---------- groups : openmc.mgxs.EnergyGroups Energy group structure for the MGXS. - mgxs_path : path-like + nparticles : int + Number of particles to simulate per batch when generating MGXS. + mgxs_path : str Filename for the MGXS HDF5 file. + correction : str + Transport correction to apply to the MGXS. Options are None and + "P0". + directory : str + Directory to run the simulation in, so as to contain XML files. """ warnings.warn("The infinite medium method of generating MGXS may hang " "if a material has a k-infinity > 1.0.") @@ -1537,7 +1550,7 @@ class Model: mgxs_lib.add_to_tallies_file(model.tallies, merge=True) # Run - statepoint_filename = model.run() + statepoint_filename = model.run(cwd=directory) # Load MGXS with openmc.StatePoint(statepoint_filename) as sp: @@ -1623,7 +1636,7 @@ class Model: return geometry, box - def _generate_stochastic_slab_mgxs(self, groups, nparticles, mgxs_path, correction) -> None: + def _generate_stochastic_slab_mgxs(self, groups, nparticles, mgxs_path, correction, directory) -> None: """Generate MGXS assuming a stochastic "sandwich" of materials in a layered slab geometry. While geometry-specific spatial shielding effects are not captured, this method can be useful when the geometry has materials only @@ -1638,8 +1651,15 @@ class Model: ---------- groups : openmc.mgxs.EnergyGroups Energy group structure for the MGXS. - mgxs_path : path-like + nparticles : int + Number of particles to simulate per batch when generating MGXS. + mgxs_path : str Filename for the MGXS HDF5 file. + correction : str + Transport correction to apply to the MGXS. Options are None and + "P0". + directory : str + Directory to run the simulation in, so as to contain XML files. """ openmc.reset_auto_ids() model = openmc.Model() @@ -1709,7 +1729,7 @@ class Model: mgxs_lib.add_to_tallies_file(model.tallies, merge=True) # Run - statepoint_filename = model.run() + statepoint_filename = model.run(cwd=directory) # Load MGXS with openmc.StatePoint(statepoint_filename) as sp: @@ -1721,7 +1741,7 @@ class Model: mgxs_file = mgxs_lib.create_mg_library(xs_type='macro', xsdata_names=names) mgxs_file.export_to_hdf5(mgxs_path) - def _generate_material_wise_mgxs(self, groups, nparticles, mgxs_path, correction) -> None: + def _generate_material_wise_mgxs(self, groups, nparticles, mgxs_path, correction, directory) -> None: """Generate a material-wise MGXS library for the model by running the original continuous energy OpenMC simulation of the full material geometry and source, and tally MGXS data for each material. This method @@ -1736,8 +1756,15 @@ class Model: ---------- groups : openmc.mgxs.EnergyGroups Energy group structure for the MGXS. + nparticles : int + Number of particles to simulate per batch when generating MGXS. mgxs_path : str Filename for the MGXS HDF5 file. + correction : str + Transport correction to apply to the MGXS. Options are None and + "P0". + directory : str + Directory to run the simulation in, so as to contain XML files. """ openmc.reset_auto_ids() model = copy.deepcopy(self) @@ -1791,7 +1818,7 @@ class Model: mgxs_lib.add_to_tallies_file(model.tallies, merge=True) # Run - statepoint_filename = model.run() + statepoint_filename = model.run(cwd=directory) # Load MGXS with openmc.StatePoint(statepoint_filename) as sp: @@ -1828,39 +1855,53 @@ class Model: if isinstance(groups, str): groups = openmc.mgxs.EnergyGroups(groups) - # Make sure all materials have a name, and that the name is a valid HDF5 - # dataset name - for material in self.materials: - if material.name is None: - material.name = f"material {material.id}" - material.name = re.sub(r'[^a-zA-Z0-9]', '_', material.name) + # Do all work (including MGXS generation) in a temporary directory + # to avoid polluting the working directory with residual XML files + with TemporaryDirectory() as tmpdir: - # If needed, generate the needed MGXS data library file - if not Path(mgxs_path).is_file() or overwrite_mgxs_library: - if method == "infinite_medium": - self._generate_infinite_medium_mgxs( - groups, nparticles, mgxs_path, correction) - elif method == "material_wise": - self._generate_material_wise_mgxs( - groups, nparticles, mgxs_path, correction) - elif method == "stochastic_slab": - self._generate_stochastic_slab_mgxs( - groups, nparticles, mgxs_path, correction) + # Determine if there are DAGMC universes in the model. If so, we need to synchronize + # the dagmc materials with cells. + # TODO: Can this be done without having to init/finalize? + for univ in self.geometry.get_all_universes().values(): + if isinstance(univ, openmc.DAGMCUniverse): + self.init_lib(directory=tmpdir) + self.sync_dagmc_universes() + self.finalize_lib() + break + + # Make sure all materials have a name, and that the name is a valid HDF5 + # dataset name + for material in self.materials: + if material.name is None: + material.name = f"material {material.id}" + material.name = re.sub(r'[^a-zA-Z0-9]', '_', material.name) + + # If needed, generate the needed MGXS data library file + if not Path(mgxs_path).is_file() or overwrite_mgxs_library: + if method == "infinite_medium": + self._generate_infinite_medium_mgxs( + groups, nparticles, mgxs_path, correction, tmpdir) + elif method == "material_wise": + self._generate_material_wise_mgxs( + groups, nparticles, mgxs_path, correction, tmpdir) + elif method == "stochastic_slab": + self._generate_stochastic_slab_mgxs( + groups, nparticles, mgxs_path, correction, tmpdir) + else: + raise ValueError( + f'MGXS generation method "{method}" not recognized') else: - raise ValueError( - f'MGXS generation method "{method}" not recognized') - else: - print(f'Existing MGXS library file "{mgxs_path}" will be used') + print(f'Existing MGXS library file "{mgxs_path}" will be used') - # Convert all continuous energy materials to multigroup - self.materials.cross_sections = mgxs_path - for material in self.materials: - material.set_density('macro', 1.0) - material._nuclides = [] - material._sab = [] - material.add_macroscopic(material.name) + # Convert all continuous energy materials to multigroup + self.materials.cross_sections = mgxs_path + for material in self.materials: + material.set_density('macro', 1.0) + material._nuclides = [] + material._sab = [] + material.add_macroscopic(material.name) - self.settings.energy_mode = 'multi-group' + self.settings.energy_mode = 'multi-group' def convert_to_random_ray(self): """Convert a multigroup model to use random ray. diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 9a9d1394a..532840f1f 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -277,7 +277,7 @@ void RandomRay::event_advance_ray() boundary() = distance_to_boundary(*this); double distance = boundary().distance; - if (distance <= 0.0) { + if (distance < 0.0) { mark_as_lost("Negative transport distance detected for particle " + std::to_string(id())); return; diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index b831efcd9..40a08c3af 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -196,8 +196,8 @@ void validate_random_ray_inputs() "supported in random ray mode."); } if (material.get_xsdata().size() > 1) { - fatal_error("Non-isothermal MGXS detected. Only isothermal XS data sets " - "supported in random ray mode."); + warning("Non-isothermal MGXS detected. Only isothermal XS data sets " + "supported in random ray mode. Using lowest temperature."); } for (int g = 0; g < data::mg.num_energy_groups_; g++) { if (material.exists_in_model) { From 5dd6ff6527b073aa214806e01f82f24447593fec Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Tue, 22 Apr 2025 23:00:44 -0500 Subject: [PATCH 011/373] Fix negative distances from bins_crossed for CylindricalMesh (#3370) --- include/openmc/mesh.h | 5 --- src/mesh.cpp | 37 +++++++++---------- .../filter_mesh/inputs_true.dat | 4 +- tests/regression_tests/filter_mesh/test.py | 3 +- tests/unit_tests/test_cylindrical_mesh.py | 11 ++++-- tests/unit_tests/test_spherical_mesh.py | 2 - 6 files changed, 29 insertions(+), 33 deletions(-) diff --git a/include/openmc/mesh.h b/include/openmc/mesh.h index 8faf45f1b..5a727c2b6 100644 --- a/include/openmc/mesh.h +++ b/include/openmc/mesh.h @@ -138,9 +138,6 @@ public: //! Perform any preparation needed to support point location within the mesh virtual void prepare_for_point_location() {}; - //! Update a position to the local coordinates of the mesh - virtual void local_coords(Position& r) const {}; - //! Return a position in the local coordinates of the mesh virtual Position local_coords(const Position& r) const { return r; }; @@ -427,8 +424,6 @@ public: PeriodicStructuredMesh() = default; PeriodicStructuredMesh(pugi::xml_node node) : StructuredMesh {node} {}; - void local_coords(Position& r) const override { r -= origin_; }; - Position local_coords(const Position& r) const override { return r - origin_; diff --git a/src/mesh.cpp b/src/mesh.cpp index 101da7468..8280177ac 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -915,6 +915,11 @@ void StructuredMesh::raytrace_mesh( if (total_distance == 0.0 && settings::solver_type != SolverType::RANDOM_RAY) return; + // keep a copy of the original global position to pass to get_indices, + // which performs its own transformation to local coordinates + Position global_r = r0; + Position local_r = local_coords(r0); + const int n = n_dimension_; // Flag if position is inside the mesh @@ -925,7 +930,7 @@ void StructuredMesh::raytrace_mesh( // Calculate index of current cell. Offset the position a tiny bit in // direction of flight - MeshIndex ijk = get_indices(r0 + TINY_BIT * u, in_mesh); + MeshIndex ijk = get_indices(global_r + TINY_BIT * u, in_mesh); // if track is very short, assume that it is completely inside one cell. // Only the current cell will score and no surfaces @@ -936,16 +941,10 @@ void StructuredMesh::raytrace_mesh( return; } - // translate start and end positions, - // this needs to come after the get_indices call because it does its own - // translation - local_coords(r0); - local_coords(r1); - // Calculate initial distances to next surfaces in all three dimensions std::array distances; for (int k = 0; k < n; ++k) { - distances[k] = distance_to_grid_boundary(ijk, k, r0, u, 0.0); + distances[k] = distance_to_grid_boundary(ijk, k, local_r, u, 0.0); } // Loop until r = r1 is eventually reached @@ -975,7 +974,7 @@ void StructuredMesh::raytrace_mesh( // The two other directions are still valid! ijk[k] = distances[k].next_index; distances[k] = - distance_to_grid_boundary(ijk, k, r0, u, traveled_distance); + distance_to_grid_boundary(ijk, k, local_r, u, traveled_distance); // Check if we have left the interior of the mesh in_mesh = ((ijk[k] >= 1) && (ijk[k] <= shape_[k])); @@ -1005,10 +1004,10 @@ void StructuredMesh::raytrace_mesh( // Calculate the new cell index and update all distances to next // surfaces. - ijk = get_indices(r0 + (traveled_distance + TINY_BIT) * u, in_mesh); + ijk = get_indices(global_r + (traveled_distance + TINY_BIT) * u, in_mesh); for (int k = 0; k < n; ++k) { distances[k] = - distance_to_grid_boundary(ijk, k, r0, u, traveled_distance); + distance_to_grid_boundary(ijk, k, local_r, u, traveled_distance); } // If inside the mesh, Tally inward current @@ -1482,7 +1481,7 @@ std::string CylindricalMesh::get_mesh_type() const StructuredMesh::MeshIndex CylindricalMesh::get_indices( Position r, bool& in_mesh) const { - local_coords(r); + r = local_coords(r); Position mapped_r; mapped_r[0] = std::hypot(r.x, r.y); @@ -1630,23 +1629,21 @@ StructuredMesh::MeshDistance CylindricalMesh::distance_to_grid_boundary( const MeshIndex& ijk, int i, const Position& r0, const Direction& u, double l) const { - Position r = r0 - origin_; - if (i == 0) { return std::min( - MeshDistance(ijk[i] + 1, true, find_r_crossing(r, u, l, ijk[i])), - MeshDistance(ijk[i] - 1, false, find_r_crossing(r, u, l, ijk[i] - 1))); + MeshDistance(ijk[i] + 1, true, find_r_crossing(r0, u, l, ijk[i])), + MeshDistance(ijk[i] - 1, false, find_r_crossing(r0, u, l, ijk[i] - 1))); } else if (i == 1) { return std::min(MeshDistance(sanitize_phi(ijk[i] + 1), true, - find_phi_crossing(r, u, l, ijk[i])), + find_phi_crossing(r0, u, l, ijk[i])), MeshDistance(sanitize_phi(ijk[i] - 1), false, - find_phi_crossing(r, u, l, ijk[i] - 1))); + find_phi_crossing(r0, u, l, ijk[i] - 1))); } else { - return find_z_crossing(r, u, l, ijk[i]); + return find_z_crossing(r0, u, l, ijk[i]); } } @@ -1762,7 +1759,7 @@ std::string SphericalMesh::get_mesh_type() const StructuredMesh::MeshIndex SphericalMesh::get_indices( Position r, bool& in_mesh) const { - local_coords(r); + r = local_coords(r); Position mapped_r; mapped_r[0] = r.norm(); diff --git a/tests/regression_tests/filter_mesh/inputs_true.dat b/tests/regression_tests/filter_mesh/inputs_true.dat index 0667c0341..4995749bb 100644 --- a/tests/regression_tests/filter_mesh/inputs_true.dat +++ b/tests/regression_tests/filter_mesh/inputs_true.dat @@ -54,8 +54,8 @@ 0.0 0.4411764705882353 0.8823529411764706 1.3235294117647058 1.7647058823529411 2.2058823529411766 2.6470588235294117 3.0882352941176467 3.5294117647058822 3.9705882352941178 4.411764705882353 4.852941176470588 5.294117647058823 5.735294117647059 6.1764705882352935 6.617647058823529 7.0588235294117645 7.5 0.0 0.3490658503988659 0.6981317007977318 1.0471975511965976 1.3962634015954636 1.7453292519943295 2.0943951023931953 2.443460952792061 2.792526803190927 3.141592653589793 3.490658503988659 3.839724354387525 4.1887902047863905 4.537856055185257 4.886921905584122 5.235987755982989 5.585053606381854 5.93411945678072 6.283185307179586 - -7.5 -6.5625 -5.625 -4.6875 -3.75 -2.8125 -1.875 -0.9375 0.0 0.9375 1.875 2.8125 3.75 4.6875 5.625 6.5625 7.5 - 0.0 0.0 0.0 + 0.0 0.9375 1.875 2.8125 3.75 4.6875 5.625 6.5625 7.5 8.4375 9.375 10.3125 11.25 12.1875 13.125 14.0625 15.0 + 0.0 0.0 -7.5 0.0 0.4411764705882353 0.8823529411764706 1.3235294117647058 1.7647058823529411 2.2058823529411766 2.6470588235294117 3.0882352941176467 3.5294117647058822 3.9705882352941178 4.411764705882353 4.852941176470588 5.294117647058823 5.735294117647059 6.1764705882352935 6.617647058823529 7.0588235294117645 7.5 diff --git a/tests/regression_tests/filter_mesh/test.py b/tests/regression_tests/filter_mesh/test.py index 6214e0486..165ba2a0c 100644 --- a/tests/regression_tests/filter_mesh/test.py +++ b/tests/regression_tests/filter_mesh/test.py @@ -61,9 +61,10 @@ def model(): np.testing.assert_allclose(recti_mesh.volumes, recti_mesh_exp_vols) cyl_mesh = openmc.CylindricalMesh( + origin=(0, 0, -7.5), r_grid=np.linspace(0, 7.5, 18), phi_grid=np.linspace(0, 2*pi, 19), - z_grid=np.linspace(-7.5, 7.5, 17), + z_grid=np.linspace(0, 15, 17), ) dr = 0.5 * np.diff(np.linspace(0, 7.5, 18)**2) dp = np.full(cyl_mesh.dimension[1], 2*pi / 18) diff --git a/tests/unit_tests/test_cylindrical_mesh.py b/tests/unit_tests/test_cylindrical_mesh.py index b408bc0e9..645269825 100644 --- a/tests/unit_tests/test_cylindrical_mesh.py +++ b/tests/unit_tests/test_cylindrical_mesh.py @@ -49,6 +49,7 @@ def model(): return openmc.Model(geometry=geom, settings=settings, tallies=tallies) + def test_origin_read_write_to_xml(run_in_tmpdir, model): """Tests that the origin attribute can be written and read back to XML """ @@ -63,8 +64,9 @@ def test_origin_read_write_to_xml(run_in_tmpdir, model): np.testing.assert_equal(new_mesh.origin, mesh.origin) estimators = ('tracklength', 'collision') -origins = set(permutations((-geom_size, 0, 0))) -origins |= set(permutations((geom_size, 0, 0))) +offset = geom_size + 0.001 +origins = set(permutations((-offset , 0, 0))) +origins |= set(permutations((offset, 0, 0))) test_cases = product(estimators, origins) @@ -74,8 +76,9 @@ def label(p): if isinstance(p, str): return f'estimator:{p}' + @pytest.mark.parametrize('estimator,origin', test_cases, ids=label) -def test_offset_mesh(run_in_tmpdir, model, estimator, origin): +def test_offset_mesh(model, estimator, origin): """Tests that the mesh has been moved based on tally results """ mesh = model.tallies[0].filters[0].mesh @@ -103,6 +106,7 @@ def test_offset_mesh(run_in_tmpdir, model, estimator, origin): else: mean[i, j, k] != 0.0 + @pytest.fixture() def void_coincident_geom_model(): """A model with many geometric boundaries coincident with mesh boundaries @@ -155,6 +159,7 @@ def _check_void_cylindrical_tally(statepoint_filename): d_r = mesh.r_grid[1] - mesh.r_grid[0] assert neutron_flux == pytest.approx(d_r) + def test_void_geom_pnt_src(run_in_tmpdir, void_coincident_geom_model): src = openmc.IndependentSource() src.space = openmc.stats.Point() diff --git a/tests/unit_tests/test_spherical_mesh.py b/tests/unit_tests/test_spherical_mesh.py index 0b579be35..a95a4151a 100644 --- a/tests/unit_tests/test_spherical_mesh.py +++ b/tests/unit_tests/test_spherical_mesh.py @@ -63,8 +63,6 @@ def test_origin_read_write_to_xml(run_in_tmpdir, model): np.testing.assert_equal(new_mesh.origin, mesh.origin) estimators = ('tracklength', 'collision') -# TODO: determine why this is needed for spherical mesh -# but not cylindrical mesh offset = geom_size + 0.001 origins = set(permutations((-offset, 0, 0))) From 820648daeee2d3323ce2125f7ad67c4e23a8cd2e Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 23 Apr 2025 08:44:46 +0200 Subject: [PATCH 012/373] using reduce chain level to remove need for reduce chain (#3377) Co-authored-by: Jon Shimwell Co-authored-by: Paul Romano --- openmc/deplete/coupled_operator.py | 13 +++---------- openmc/deplete/independent_operator.py | 20 ++++---------------- openmc/deplete/openmc_operator.py | 16 +++++++--------- tests/unit_tests/test_model.py | 4 ++-- 4 files changed, 16 insertions(+), 37 deletions(-) diff --git a/openmc/deplete/coupled_operator.py b/openmc/deplete/coupled_operator.py index 17af935f4..7ecfd5a08 100644 --- a/openmc/deplete/coupled_operator.py +++ b/openmc/deplete/coupled_operator.py @@ -154,15 +154,9 @@ class CoupledOperator(OpenMCOperator): options. .. versionadded:: 0.12.1 - reduce_chain : bool, optional - If True, use :meth:`openmc.deplete.Chain.reduce` to reduce the - depletion chain up to ``reduce_chain_level``. - - .. versionadded:: 0.12 reduce_chain_level : int, optional - Depth of the search when reducing the depletion chain. Only used - if ``reduce_chain`` evaluates to true. The default value of - ``None`` implies no limit on the depth. + Depth of the search when reducing the depletion chain. The default + value of ``None`` implies no limit on the depth. .. versionadded:: 0.12 diff_volume_method : str @@ -214,7 +208,7 @@ class CoupledOperator(OpenMCOperator): normalization_mode="fission-q", fission_q=None, fission_yield_mode="constant", fission_yield_opts=None, reaction_rate_mode="direct", reaction_rate_opts=None, - reduce_chain=False, reduce_chain_level=None): + reduce_chain_level=None): # check for old call to constructor if isinstance(model, openmc.Geometry): @@ -270,7 +264,6 @@ class CoupledOperator(OpenMCOperator): diff_volume_method=diff_volume_method, fission_q=fission_q, helper_kwargs=helper_kwargs, - reduce_chain=reduce_chain, reduce_chain_level=reduce_chain_level) def _differentiate_burnable_mats(self): diff --git a/openmc/deplete/independent_operator.py b/openmc/deplete/independent_operator.py index 333ead0f8..b3fe9a78f 100644 --- a/openmc/deplete/independent_operator.py +++ b/openmc/deplete/independent_operator.py @@ -66,13 +66,9 @@ class IndependentOperator(OpenMCOperator): Dictionary of nuclides and their fission Q values [eV]. If not given, values will be pulled from the ``chain_file``. Only applicable if ``"normalization_mode" == "fission-q"``. - reduce_chain : bool, optional - If True, use :meth:`openmc.deplete.Chain.reduce` to reduce the depletion - chain up to ``reduce_chain_level``. reduce_chain_level : int, optional - Depth of the search when reducing the depletion chain. Only used if - ``reduce_chain`` evaluates to true. The default value of ``None`` - implies no limit on the depth. + Depth of the search when reducing the depletion chain. The default + value of ``None`` implies no limit on the depth. fission_yield_opts : dict of str to option, optional Optional arguments to pass to the :class:`openmc.deplete.helpers.FissionYieldHelper` object. Will be @@ -119,7 +115,6 @@ class IndependentOperator(OpenMCOperator): normalization_mode='fission-q', fission_q=None, prev_results=None, - reduce_chain=False, reduce_chain_level=None, fission_yield_opts=None): # Validate micro-xs parameters @@ -157,7 +152,6 @@ class IndependentOperator(OpenMCOperator): prev_results=prev_results, fission_q=fission_q, helper_kwargs=helper_kwargs, - reduce_chain=reduce_chain, reduce_chain_level=reduce_chain_level) @classmethod @@ -170,7 +164,6 @@ class IndependentOperator(OpenMCOperator): normalization_mode='fission-q', fission_q=None, prev_results=None, - reduce_chain=False, reduce_chain_level=None, fission_yield_opts=None): """ @@ -206,13 +199,9 @@ class IndependentOperator(OpenMCOperator): applicable if ``"normalization_mode" == "fission-q"``. prev_results : Results, optional Results from a previous depletion calculation. - reduce_chain : bool, optional - If True, use :meth:`openmc.deplete.Chain.reduce` to reduce the - depletion chain up to ``reduce_chain_level``. Default is False. reduce_chain_level : int, optional - Depth of the search when reducing the depletion chain. Only used - if ``reduce_chain`` evaluates to true. The default value of - ``None`` implies no limit on the depth. + Depth of the search when reducing the depletion chain. The default + value of ``None`` implies no limit on the depth. fission_yield_opts : dict of str to option, optional Optional arguments to pass to the :class:`openmc.deplete.helpers.FissionYieldHelper` class. Will be @@ -232,7 +221,6 @@ class IndependentOperator(OpenMCOperator): normalization_mode=normalization_mode, fission_q=fission_q, prev_results=prev_results, - reduce_chain=reduce_chain, reduce_chain_level=reduce_chain_level, fission_yield_opts=fission_yield_opts) diff --git a/openmc/deplete/openmc_operator.py b/openmc/deplete/openmc_operator.py index 64cb0a7e5..4ef867372 100644 --- a/openmc/deplete/openmc_operator.py +++ b/openmc/deplete/openmc_operator.py @@ -11,7 +11,7 @@ from warnings import warn import numpy as np import openmc -from openmc.checkvalue import check_value +from openmc.checkvalue import check_value, check_type, check_greater_than from openmc.exceptions import DataError from openmc.mpi import comm from .abc import TransportOperator, OperatorResult @@ -49,13 +49,9 @@ class OpenMCOperator(TransportOperator): Dictionary of nuclides and their fission Q values [eV]. helper_kwargs : dict Keyword arguments for helper classes - reduce_chain : bool, optional - If True, use :meth:`openmc.deplete.Chain.reduce()` to reduce the - depletion chain up to ``reduce_chain_level``. reduce_chain_level : int, optional - Depth of the search when reducing the depletion chain. Only used - if ``reduce_chain`` evaluates to true. The default value of - ``None`` implies no limit on the depth. + Depth of the search when reducing the depletion chain. The default + value of ``None`` implies no limit on the depth. diff_volume_method : str Specifies how the volumes of the new materials should be found. Default @@ -107,7 +103,6 @@ class OpenMCOperator(TransportOperator): diff_volume_method='divide equally', fission_q=None, helper_kwargs=None, - reduce_chain=False, reduce_chain_level=None): # If chain file was not specified, try to get it from global config @@ -126,10 +121,13 @@ class OpenMCOperator(TransportOperator): check_value('diff volume method', diff_volume_method, {'divide equally', 'match cell'}) + if reduce_chain_level: + check_type('reduce_chain_level', reduce_chain_level, int) + check_greater_than('reduce_chain_level', reduce_chain_level, 0) self.diff_volume_method = diff_volume_method # Reduce the chain to only those nuclides present - if reduce_chain: + if reduce_chain_level is not None: init_nuclides = set() for material in self.materials: if not material.depletable: diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index ee5d8895c..aa844e2f2 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -448,7 +448,7 @@ def test_deplete(run_in_tmpdir, pin_model_attributes, mpi_intracomm): # In this test we first run without pre-initializing the shared library # data and then compare. Then we repeat with the C API already initialized # and make sure we get the same answer - test_model.deplete([1e6], 'predictor', final_step=False, + test_model.deplete(timesteps=[1e6], method='predictor', final_step=False, operator_kwargs=op_kwargs, power=1., output=False) # Get the new Xe136 and U235 atom densities @@ -482,7 +482,7 @@ def test_deplete(run_in_tmpdir, pin_model_attributes, mpi_intracomm): # Now we can re-run with the pre-initialized API test_model.init_lib(output=False, intracomm=mpi_intracomm) - test_model.deplete([1e6], 'predictor', final_step=False, + test_model.deplete(timesteps=[1e6], method='predictor', final_step=False, operator_kwargs=op_kwargs, power=1., output=False) # Get the new Xe136 and U235 atom densities From c17908f24ccc9ae3ae47686cacd8faa78f879d9c Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 2 May 2025 18:38:10 -0500 Subject: [PATCH 013/373] Install MCPL using same build type as OpenMC in CI (#3388) --- CMakeLists.txt | 7 +++++++ cmake/OpenMCConfig.cmake.in | 2 +- tools/ci/gha-install-mcpl.sh | 7 ------- tools/ci/gha-install.sh | 2 +- 4 files changed, 9 insertions(+), 9 deletions(-) delete mode 100755 tools/ci/gha-install-mcpl.sh diff --git a/CMakeLists.txt b/CMakeLists.txt index 8cb03a1a1..d79746209 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -194,6 +194,13 @@ endif() #=============================================================================== if (OPENMC_USE_MCPL) + if (NOT DEFINED MCPL_DIR) + execute_process( + COMMAND mcpl-config --show cmakedir + OUTPUT_VARIABLE MCPL_DIR + OUTPUT_STRIP_TRAILING_WHITESPACE + ) + endif() find_package(MCPL REQUIRED) message(STATUS "Found MCPL: ${MCPL_DIR} (found version \"${MCPL_VERSION}\")") endif() diff --git a/cmake/OpenMCConfig.cmake.in b/cmake/OpenMCConfig.cmake.in index 5cab4790a..7416013fb 100644 --- a/cmake/OpenMCConfig.cmake.in +++ b/cmake/OpenMCConfig.cmake.in @@ -30,7 +30,7 @@ if(@OPENMC_USE_OPENMP@) endif() if(@OPENMC_USE_MCPL@) - find_package(MCPL REQUIRED) + find_package(MCPL REQUIRED HINTS @MCPL_DIR@) endif() if(@OPENMC_USE_UWUW@ AND NOT ${DAGMC_BUILD_UWUW}) diff --git a/tools/ci/gha-install-mcpl.sh b/tools/ci/gha-install-mcpl.sh deleted file mode 100755 index 9b8609398..000000000 --- a/tools/ci/gha-install-mcpl.sh +++ /dev/null @@ -1,7 +0,0 @@ -#!/bin/bash -set -ex -cd $HOME -git clone https://github.com/mctools/mcpl -cd mcpl -mkdir build && cd build -cmake .. && make 2>/dev/null && sudo make install diff --git a/tools/ci/gha-install.sh b/tools/ci/gha-install.sh index d8a3a7600..74c3947f1 100755 --- a/tools/ci/gha-install.sh +++ b/tools/ci/gha-install.sh @@ -29,7 +29,7 @@ if [[ $LIBMESH = 'y' ]]; then fi # Install MCPL -./tools/ci/gha-install-mcpl.sh +pip install mcpl # For MPI configurations, make sure mpi4py and h5py are built against the # correct version of MPI From 4138bc34e08777d2a0c7c91748c00aacf048e136 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 2 May 2025 19:07:43 -0500 Subject: [PATCH 014/373] Add option to determine waste disposal rating by nuclide (#3376) --- openmc/material.py | 22 ++++++++++------ openmc/waste.py | 25 ++++++++++++------- tests/unit_tests/test_waste_classification.py | 4 +++ 3 files changed, 35 insertions(+), 16 deletions(-) diff --git a/openmc/material.py b/openmc/material.py index 9677fbba3..770722f74 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -1348,10 +1348,11 @@ class Material(IDManagerMixin): return waste._waste_classification(self, metal=metal) def waste_disposal_rating( - self, - limits: str | dict[str, float] = 'Fetter', - metal: bool = False, - ) -> float: + self, + limits: str | dict[str, float] = 'Fetter', + metal: bool = False, + by_nuclide: bool = False, + ) -> float | dict[str, float]: """Return the waste disposal rating for the material. This method returns a waste disposal rating for the material based on a @@ -1387,18 +1388,25 @@ class Material(IDManagerMixin): metal : bool, optional Whether or not the material is in metal form (only applicable for NRC based limits) + by_nuclide : bool, optional + Whether to return the waste disposal rating for each nuclide in the + material. If True, a dictionary is returned where the keys are the + nuclide names and the values are the waste disposal ratings for each + nuclide. If False, a single float value is returned that represents + the overall waste disposal rating for the material. Returns ------- - float - The waste disposal rating for the material. + float or dict + The waste disposal rating for the material or its constituent + nuclides. See also -------- Material.waste_classification() """ - return waste._waste_disposal_rating(self, limits, metal) + return waste._waste_disposal_rating(self, limits, metal, by_nuclide) def clone(self, memo: dict | None = None) -> Material: """Create a copy of this material with a new unique ID. diff --git a/openmc/waste.py b/openmc/waste.py index 7dd45b8e3..80cfc0adc 100644 --- a/openmc/waste.py +++ b/openmc/waste.py @@ -77,10 +77,11 @@ def _waste_classification(mat: openmc.Material, metal: bool = True) -> str: def _waste_disposal_rating( - mat: openmc.Material, - limits: str | dict[str, float] = 'Fetter', - metal: bool = False, - ) -> float: + mat: openmc.Material, + limits: str | dict[str, float] = 'Fetter', + metal: bool = False, + by_nuclide: bool = False, +) -> float | dict[str, float]: """Return the waste disposal rating for a material. This method returns a waste disposal rating for the material based on a set @@ -111,11 +112,17 @@ def _waste_disposal_rating( metal : bool, optional Whether or not the material is in metal form (only applicable for NRC based limits) + by_nuclide : bool, optional + Whether to return the waste disposal rating for each nuclide in the + material. If True, a dictionary is returned where the keys are the + nuclide names and the values are the waste disposal ratings for each + nuclide. If False, a single float value is returned that represents the + overall waste disposal rating for the material. Returns ------- - float - The waste disposal rating for the material. + float or dict + The waste disposal rating for the material or its constituent nuclides. """ if limits == 'Fetter': @@ -272,8 +279,8 @@ def _waste_disposal_rating( # Calculate the sum of the fractions of the activity of each radionuclide # compared to the specified limits - ratio = 0.0 + ratio = {} for nuc, ci_m3 in mat.get_activity(units="Ci/m3", by_nuclide=True).items(): if nuc in limits: - ratio += ci_m3 / limits[nuc] - return ratio + ratio[nuc] = ci_m3 / limits[nuc] + return ratio if by_nuclide else sum(ratio.values()) diff --git a/tests/unit_tests/test_waste_classification.py b/tests/unit_tests/test_waste_classification.py index dd692cc4b..072590df9 100644 --- a/tests/unit_tests/test_waste_classification.py +++ b/tests/unit_tests/test_waste_classification.py @@ -96,3 +96,7 @@ def test_waste_disposal_rating(): ci_m3 = mat.get_activity('Ci/m3') assert mat.waste_disposal_rating(limits={'K40': 2*ci_m3}) < 1.0 assert mat.waste_disposal_rating(limits={'K40': 0.5*ci_m3}) > 1.0 + + wdr = mat.waste_disposal_rating(limits={'K40': 4*ci_m3}, by_nuclide=True) + assert isinstance(wdr, dict) + assert wdr['K40'] == pytest.approx(1/4) From d0354dbd71531d9c6c88d2c613d571a270453e71 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Sat, 3 May 2025 06:38:23 +0200 Subject: [PATCH 015/373] corrected tally name in D1S example (#3383) Co-authored-by: Paul Romano --- docs/source/usersguide/decay_sources.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/usersguide/decay_sources.rst b/docs/source/usersguide/decay_sources.rst index a228f8e66..d5a078135 100644 --- a/docs/source/usersguide/decay_sources.rst +++ b/docs/source/usersguide/decay_sources.rst @@ -88,5 +88,5 @@ relevant tallies. This can be done with the aid of the dose_tally = sp.get_tally(name='dose tally') # Apply time correction factors - tally = d1s.apply_time_correction(tally, factors, time_index) + tally = d1s.apply_time_correction(dose_tally, factors, time_index) From a921280fa9c3f63eb10132ad37bacd612ab82157 Mon Sep 17 00:00:00 2001 From: Hunter Belanger Date: Sat, 3 May 2025 05:10:18 +0000 Subject: [PATCH 016/373] Fix extremely large yields from Bremsstrahlung (#3386) Co-authored-by: Paul Romano --- src/material.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/material.cpp b/src/material.cpp index a1937aca4..2bd504e4d 100644 --- a/src/material.cpp +++ b/src/material.cpp @@ -640,7 +640,7 @@ void Material::init_bremsstrahlung() // Allocate arrays for TTB data ttb->pdf = xt::zeros({n_e, n_e}); ttb->cdf = xt::zeros({n_e, n_e}); - ttb->yield = xt::empty({n_e}); + ttb->yield = xt::zeros({n_e}); // Allocate temporary arrays xt::xtensor stopping_power_collision({n_e}, 0.0); From 512df2f4ffb4ad529af2f69b614685ab1ad4d372 Mon Sep 17 00:00:00 2001 From: Amanda Lund Date: Sat, 3 May 2025 00:46:14 -0500 Subject: [PATCH 017/373] Skip atomic relaxation if binding energy is larger than photon energy (#3391) Co-authored-by: Paul Romano --- src/photon.cpp | 5 +- .../results_true.dat | 58 +++++++++---------- 2 files changed, 32 insertions(+), 31 deletions(-) diff --git a/src/photon.cpp b/src/photon.cpp index 4b2fb4197..dae87ea4e 100644 --- a/src/photon.cpp +++ b/src/photon.cpp @@ -770,8 +770,9 @@ void PhotonInteraction::pair_production(double alpha, double* E_electron, void PhotonInteraction::atomic_relaxation(int i_shell, Particle& p) const { - // Return if no atomic relaxation data is present - if (!has_atomic_relaxation_) + // Return if no atomic relaxation data is present or if the binding energy is + // larger than the incident particle energy + if (!has_atomic_relaxation_ || shells_[i_shell].binding_energy > p.E()) return; // Stack for unprocessed holes left by transitioning electrons diff --git a/tests/regression_tests/photon_production_fission/results_true.dat b/tests/regression_tests/photon_production_fission/results_true.dat index 1aa08b147..7e20342af 100644 --- a/tests/regression_tests/photon_production_fission/results_true.dat +++ b/tests/regression_tests/photon_production_fission/results_true.dat @@ -1,12 +1,12 @@ k-combined: -2.272421E+00 4.418825E-02 +2.270911E+00 4.568134E-02 tally 1: -2.665301E+00 -2.369839E+00 +2.663476E+00 +2.366726E+00 0.000000E+00 0.000000E+00 -2.665301E+00 -2.369839E+00 +2.663476E+00 +2.366726E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -18,52 +18,52 @@ tally 1: 0.000000E+00 0.000000E+00 tally 2: -2.637532E+00 -2.320051E+00 -4.231377E+08 -5.971498E+16 +2.636709E+00 +2.318646E+00 +4.230052E+08 +5.967879E+16 0.000000E+00 0.000000E+00 -2.637532E+00 -2.320051E+00 -4.231377E+08 -5.971498E+16 +2.636709E+00 +2.318646E+00 +4.230052E+08 +5.967879E+16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.448745E+06 -2.005297E+12 +2.455009E+06 +2.015314E+12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.448745E+06 -2.005297E+12 +2.455009E+06 +2.015314E+12 0.000000E+00 0.000000E+00 tally 3: -2.660000E+00 -2.358558E+00 -4.231377E+08 -5.971498E+16 +2.660004E+00 +2.358564E+00 +4.230052E+08 +5.967879E+16 0.000000E+00 0.000000E+00 -2.660000E+00 -2.358558E+00 -4.231377E+08 -5.971498E+16 +2.660004E+00 +2.358564E+00 +4.230052E+08 +5.967879E+16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.448745E+06 -2.005297E+12 +2.455009E+06 +2.015314E+12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.448745E+06 -2.005297E+12 +2.455009E+06 +2.015314E+12 0.000000E+00 0.000000E+00 From 1e7d8324eefaa6b0995f16a40b99416fdf3cf179 Mon Sep 17 00:00:00 2001 From: Gregoire Biot Date: Sat, 3 May 2025 08:19:10 -0400 Subject: [PATCH 018/373] Figure of Merit implementation (#3363) Co-authored-by: Paul Romano --- docs/source/methods/tallies.rst | 27 +++++++++++++++++++++++++++ openmc/tallies.py | 18 ++++++++++++++++++ tests/unit_tests/test_tallies.py | 18 +++++++++++++++++- 3 files changed, 62 insertions(+), 1 deletion(-) diff --git a/docs/source/methods/tallies.rst b/docs/source/methods/tallies.rst index 57e05d84f..79a63fbdd 100644 --- a/docs/source/methods/tallies.rst +++ b/docs/source/methods/tallies.rst @@ -387,6 +387,33 @@ of this is that the longer you run a simulation, the better you know your results. Therefore, by running a simulation long enough, it is possible to reduce the stochastic uncertainty to arbitrarily low levels. +Figure of Merit ++++++++++++++++ + +The figure of merit (FOM) is an indicator that accounts for both the statistical +uncertainty and the execution time and represents how much information is +obtained per unit time in the simulation. The FOM is defined as + +.. math:: + :label: figure_of_merit + + FOM = \frac{1}{r^2 t}, + +where :math:`t` is the total execution time and :math:`r` is the relative error +defined as + +.. math:: + :label: relative_error + + r = \frac{s_\bar{X}}{\bar{x}}. + +Based on this definition, one can see that a higher FOM is desirable. The FOM is +useful as a comparative tool. For example, if a variance reduction technique is +being applied to a simulation, the FOM with variance reduction can be compared +to the FOM without variance reduction to ascertain whether the reduction in +variance outweighs the potential increase in execution time (e.g., due to +particle splitting). + Confidence Intervals ++++++++++++++++++++ diff --git a/openmc/tallies.py b/openmc/tallies.py index ebb313551..e990a95f7 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -95,6 +95,10 @@ class Tally(IDManagerMixin): An array containing the sample mean for each bin std_dev : numpy.ndarray An array containing the sample standard deviation for each bin + figure_of_merit : numpy.ndarray + An array containing the figure of merit for each bin + + .. versionadded:: 0.15.3 derived : bool Whether or not the tally is derived from one or more other tallies sparse : bool @@ -127,6 +131,7 @@ class Tally(IDManagerMixin): self._sum_sq = None self._mean = None self._std_dev = None + self._simulation_time = None self._with_batch_statistics = False self._derived = False self._sparse = False @@ -385,6 +390,9 @@ class Tally(IDManagerMixin): self._sum = sps.lil_matrix(self._sum.flatten(), self._sum.shape) self._sum_sq = sps.lil_matrix(self._sum_sq.flatten(), self._sum_sq.shape) + # Read simulation time (needed for figure of merit) + self._simulation_time = f["runtime"]["simulation"][()] + # Indicate that Tally results have been read self._results_read = True @@ -462,6 +470,16 @@ class Tally(IDManagerMixin): else: return self._std_dev + @property + def figure_of_merit(self): + mean = self.mean + std_dev = self.std_dev + fom = np.zeros_like(mean) + nonzero = np.abs(mean) > 0 + fom[nonzero] = 1.0 / ( + (std_dev[nonzero] / mean[nonzero])**2 * self._simulation_time) + return fom + @property def with_batch_statistics(self): return self._with_batch_statistics diff --git a/tests/unit_tests/test_tallies.py b/tests/unit_tests/test_tallies.py index ccc6ff343..c38f067d5 100644 --- a/tests/unit_tests/test_tallies.py +++ b/tests/unit_tests/test_tallies.py @@ -1,5 +1,5 @@ import numpy as np - +import pytest import openmc @@ -96,6 +96,22 @@ def test_tally_equivalence(): assert tally_a == tally_b +def test_figure_of_merit(sphere_model, run_in_tmpdir): + # Run model with a few simple tally scores + tally = openmc.Tally() + tally.scores = ['total', 'absorption', 'scatter'] + sphere_model.tallies = [tally] + sp_path = sphere_model.run(apply_tally_results=True) + + # Get execution time and relative error + with openmc.StatePoint(sp_path) as sp: + time = sp.runtime['simulation'] + rel_err = tally.std_dev / tally.mean + + # Check that figure of merit is calculated correctly + assert tally.figure_of_merit == pytest.approx(1 / (rel_err**2 * time)) + + def test_tally_application(sphere_model, run_in_tmpdir): # Create a tally with most possible gizmos tally = openmc.Tally(name='test tally') From 57dc71f5303a53fc74794384d2a211b1fab57810 Mon Sep 17 00:00:00 2001 From: Amanda Lund Date: Mon, 5 May 2025 13:05:48 -0500 Subject: [PATCH 019/373] Map Compton subshell data to atomic relaxation data (#3392) Co-authored-by: Paul Romano --- include/openmc/photon.h | 6 ++- src/photon.cpp | 30 ++++++++--- src/physics.cpp | 10 ++-- .../photon_production/results_true.dat | 52 +++++++++---------- .../weightwindows/results_true.dat | 2 +- 5 files changed, 59 insertions(+), 41 deletions(-) diff --git a/include/openmc/photon.h b/include/openmc/photon.h index 1fee6c9f5..f6f28a4df 100644 --- a/include/openmc/photon.h +++ b/include/openmc/photon.h @@ -33,7 +33,6 @@ public: int index_subshell; //!< index in SUBSHELLS int threshold; - double n_electrons; double binding_energy; vector transitions; }; @@ -90,6 +89,11 @@ public: xt::xtensor binding_energy_; xt::xtensor electron_pdf_; + // Map subshells from Compton profile data obtained from Biggs et al, + // "Hartree-Fock Compton profiles for the elements" to ENDF/B atomic + // relaxation data + xt::xtensor subshell_map_; + // Stopping power data double I_; // mean excitation energy xt::xtensor n_electrons_; diff --git a/src/photon.cpp b/src/photon.cpp index dae87ea4e..4926e3eae 100644 --- a/src/photon.cpp +++ b/src/photon.cpp @@ -165,7 +165,6 @@ PhotonInteraction::PhotonInteraction(hid_t group) if (attribute_exists(tgroup, "binding_energy")) { has_atomic_relaxation_ = true; read_attribute(tgroup, "binding_energy", shell.binding_energy); - read_attribute(tgroup, "num_electrons", shell.n_electrons); } // Read subshell cross section @@ -233,6 +232,28 @@ PhotonInteraction::PhotonInteraction(hid_t group) } close_group(rgroup); + // Map Compton subshell data to atomic relaxation data by finding the + // subshell with the equivalent binding energy + if (has_atomic_relaxation_) { + auto is_close = [](double a, double b) { + return std::abs(a - b) / a < FP_REL_PRECISION; + }; + subshell_map_ = xt::full_like(binding_energy_, -1); + for (int i = 0; i < binding_energy_.size(); ++i) { + double E_b = binding_energy_[i]; + if (i < n_shell && is_close(E_b, shells_[i].binding_energy)) { + subshell_map_[i] = i; + } else { + for (int j = 0; j < n_shell; ++j) { + if (is_close(E_b, shells_[j].binding_energy)) { + subshell_map_[i] = j; + break; + } + } + } + } + } + // Create Compton profile CDF auto n_profile = data::compton_profile_pz.size(); auto n_shell_compton = profile_pdf_.shape(0); @@ -423,13 +444,6 @@ void PhotonInteraction::compton_scatter(double alpha, bool doppler, double E_out; this->compton_doppler(alpha, *mu, &E_out, i_shell, seed); *alpha_out = E_out / MASS_ELECTRON_EV; - - // It's possible for the Compton profile data to have more shells than - // there are in the ENDF data. Make sure the shell index doesn't end up - // out of bounds. - if (*i_shell >= shells_.size()) { - *i_shell = -1; - } } else { *i_shell = -1; } diff --git a/src/physics.cpp b/src/physics.cpp index a8e5b9e81..3c06e543d 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -340,11 +340,11 @@ void sample_photon_reaction(Particle& p) p.create_secondary(p.wgt(), u, E_electron, ParticleType::electron); } - // TODO: Compton subshell data does not match atomic relaxation data - // Allow electrons to fill orbital and produce auger electrons - // and fluorescent photons - if (i_shell >= 0) { - element.atomic_relaxation(i_shell, p); + // Allow electrons to fill orbital and produce Auger electrons and + // fluorescent photons. Since Compton subshell data does not match atomic + // relaxation data, use the mapping between the data to find the subshell + if (i_shell >= 0 && element.subshell_map_[i_shell] >= 0) { + element.atomic_relaxation(element.subshell_map_[i_shell], p); } phi += PI; diff --git a/tests/regression_tests/photon_production/results_true.dat b/tests/regression_tests/photon_production/results_true.dat index 398deeed8..a911fed3b 100644 --- a/tests/regression_tests/photon_production/results_true.dat +++ b/tests/regression_tests/photon_production/results_true.dat @@ -1,8 +1,8 @@ tally 1: 8.610000E-01 7.413210E-01 -9.493000E-01 -9.011705E-01 +9.491000E-01 +9.007908E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -16,12 +16,12 @@ tally 2: 1.573004E+00 4.296434E-04 1.845934E-07 -2.337049E-01 -5.461796E-02 +2.350021E-01 +5.522600E-02 0.000000E+00 0.000000E+00 -2.337049E-01 -5.461796E-02 +2.350021E-01 +5.522600E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -53,16 +53,16 @@ tally 3: 4.104374E+12 4.296582E-04 1.846062E-07 -2.286000E-01 -5.225796E-02 -7.054033E+03 -4.975938E+07 +2.297000E-01 +5.276209E-02 +7.055982E+03 +4.978688E+07 0.000000E+00 0.000000E+00 -2.286000E-01 -5.225796E-02 -7.054033E+03 -4.975938E+07 +2.297000E-01 +5.276209E-02 +7.055982E+03 +4.978688E+07 0.000000E+00 0.000000E+00 0.000000E+00 @@ -73,8 +73,8 @@ tally 3: 0.000000E+00 0.000000E+00 0.000000E+00 -1.764573E+05 -3.113718E+10 +1.774451E+05 +3.148675E+10 0.000000E+00 0.000000E+00 0.000000E+00 @@ -102,16 +102,16 @@ tally 4: 4.104374E+12 0.000000E+00 0.000000E+00 -2.286000E-01 -5.225796E-02 -7.054033E+03 -4.975938E+07 +2.297000E-01 +5.276209E-02 +7.055982E+03 +4.978688E+07 0.000000E+00 0.000000E+00 -2.286000E-01 -5.225796E-02 -7.054033E+03 -4.975938E+07 +2.297000E-01 +5.276209E-02 +7.055982E+03 +4.978688E+07 0.000000E+00 0.000000E+00 0.000000E+00 @@ -122,8 +122,8 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -1.764573E+05 -3.113718E+10 +1.774451E+05 +3.148675E+10 0.000000E+00 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/weightwindows/results_true.dat b/tests/regression_tests/weightwindows/results_true.dat index 6c05af31a..6bb992cd4 100644 --- a/tests/regression_tests/weightwindows/results_true.dat +++ b/tests/regression_tests/weightwindows/results_true.dat @@ -1 +1 @@ -ebc761815175b25fc95a226174928c226a3ab5dbf3b2a2abf09e079a0b87dee1dee74aa9b9eaec35acd58b8c481d264be7e9b3f052905bcc14ccd76f36b01549 \ No newline at end of file +952c20fefac374d3b9fd28627fda7d5ae262f8cd7c01a33f0381526204a2287c18e56259a599dc6fdc1b59a2d2866fdfeedea371154c8fa7a69dc5c445b08c2d \ No newline at end of file From 9942269a910cf2f02bd028656be9f3744e1bc7dd Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Mon, 5 May 2025 12:55:14 -0600 Subject: [PATCH 020/373] Updates to VTK data checks (#3371) Co-authored-by: Paul Romano --- docs/source/_images/sphere-mesh-vtk.png | Bin 0 -> 73644 bytes docs/source/pythonapi/base.rst | 19 ++- docs/source/usersguide/processing.rst | 79 +++++++++++ openmc/mesh.py 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An `example notebook`_ demontrates how to analyze and plot source information. .. _example notebook: https://nbviewer.jupyter.org/github/openmc-dev/openmc-notebooks/blob/main/post-processing.ipynb + +------------------------ +VTK Mesh File Generation +------------------------ + +VTK files of OpenMC meshes can be created using the +:meth:`openmc.Mesh.write_data_to_vtk` method. Data can be applied to the +elements of the resulting mesh from mesh filter objects. This data can be +provided either as a flat array or, in the case of structured meshes +(:class:`~openmc.RegularMesh`, :class:`~openmc.RectilinearMesh`, +:class:`~openmc.CylindricalMesh`, or :class:`SphericalMesh`), the data can be +shaped with dimensions that match the dimensions of the mesh itself. + + +.. image:: ../_images/sphere-mesh-vtk.png + :width: 400px + :align: center + :alt: OpenMC spherical mesh exported to VTK + + +For all mesh types, if a flat data array is provided to the mesh, it is expected +that the data is ordered in the same ordering as the :attr:`openmc.Mesh.indices` +for that mesh object. When providing data directly from a tally, as shown below, +a flat array for a given dataset can be passed directly to this method. + +:: + + # create model above + + # create a mesh tally + mesh = openmc.RegularMesh() + mesh.dimension = [10, 20, 30] + mesh.lower_left = [-5, -10, -15] + mesh.upper_right = [5, 10, 15] + mesh_filter = openmc.MeshFilter(mesh) + tally = openmc.Tally() + tally.filters = [mesh_filter] + tally.scores = ['flux'] + + model.tallies = [tally] + model.run(apply_tally_results=True) + + # provide the data as-is to the method + mesh.write_data_to_vtk('flux.vtk', {'flux-mean': tally.mean}) + +The :class:`~openmc.Tally` object also provides a way to expand the dimensions +of the mesh filter into a meaningful form where indexing the mesh filter +dimensions results in intuitive slicing of structured meshes by setting +``expand_dims=True`` when using :meth:`openmc.Tally.get_reshaped_data`. This +reshaping does cause flat indexing of the data to change, however. As noted +above, provided datasets are allowed to be shaped so long as such datasets have +shapes that match the mesh dimensions. The ability to pass datasets in this way +is useful when additional filters are applied to a tally. The example below +demonstrates such a case for tally with both a :class:`~openmc.MeshFilter` and +:class:`~openmc.EnergyFilter` applied. + +:: + + # create model above + + # create a mesh tally with energy filter + mesh = openmc.RegularMesh() + mesh.dimension = [10, 20, 30] + mesh.lower_left = [-5, -10, -15] + mesh.upper_right = [5, 10, 15] + mesh_filter = openmc.MeshFilter(mesh) + energy_filter = openmc.EnergyFilter([0.0, 1.0, 20.0e6]) + tally = openmc.Tally() + tally.filters = [mesh_filter, energy_filter] + tally.scores = ['flux'] + + model.tallies = [tally] + model.run(apply_tally_results=True) + + # get the data with mesh dimensions expanded, squeeze out length-one dimensions (nuclides, scores) + flux = tally.get_reshaped_data(expand_dims=True).squeeze() # shape: (10, 20, 30, 2) + + # write the lowest energy group to a VTK file + mesh.write_data_to_vtk('flux-group1.vtk', datasets={'flux-mean': flux[..., 0]}) diff --git a/openmc/mesh.py b/openmc/mesh.py index 08025f374..27187b5dd 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -576,11 +576,16 @@ class StructuredMesh(MeshBase): filename : str Name of the VTK file to write. datasets : dict - Dictionary whose keys are the data labels - and values are the data sets. + Dictionary whose keys are the data labels and values are the data + sets. 1D datasets are expected to be extracted directly from + statepoint data without reordering/reshaping. Multidimensional + datasets are expected to have the same dimensions as the mesh itself + with structured indexing in "C" ordering. See the "expand_dims" flag + of :meth:`~openmc.Tally.get_reshaped_data` on reshaping tally data when using + :class:`~openmc.MeshFilter`'s. volume_normalization : bool, optional - Whether or not to normalize the data by - the volume of the mesh elements. + Whether or not to normalize the data by the volume of the mesh + elements. curvilinear : bool Whether or not to write curvilinear elements. Only applies to ``SphericalMesh`` and ``CylindricalMesh``. @@ -594,14 +599,27 @@ class StructuredMesh(MeshBase): ------- vtk.StructuredGrid or vtk.UnstructuredGrid a VTK grid object representing the mesh + + Examples + -------- + 1D data from a tally with only a mesh filter and heating score: + + # pass the tally mean property of shape (N, 1, 1) directly to this + # method; dimensions of size 1 will automatically removed + >>> heating = tally.mean + >>> mesh.write_data_to_vtk({'heating': heating}) + + Multidimensional data from a tally with only a mesh + + # retrieve a data array with the mesh filter expanded into three + # dimensions, ijk; additional dimensions of size one will + # automatically be removed + >>> heating = tally.get_reshaped_data(expand_dims=True) + >>> mesh.write_data_to_vtk({'heating': heating}) """ import vtk from vtk.util import numpy_support as nps - # check that the data sets are appropriately sized - if datasets is not None: - self._check_vtk_datasets(datasets) - # write linear elements using a structured grid if not curvilinear or isinstance(self, (RegularMesh, RectilinearMesh)): vtk_grid = self._create_vtk_structured_grid() @@ -612,22 +630,27 @@ class StructuredMesh(MeshBase): writer = vtk.vtkUnstructuredGridWriter() if datasets is not None: - # maintain a list of the datasets as added - # to the VTK arrays to ensure they persist - # in memory until the file is written + # maintain a list of the datasets as added to the VTK arrays to + # ensure they persist in memory until the file is written datasets_out = [] for label, dataset in datasets.items(): - dataset = np.asarray(dataset).flatten() + dataset = self._reshape_vtk_dataset(dataset) + self._check_vtk_dataset(label, dataset) + # If the array data is 3D, assume is in C ordering and transpose + # before flattening to match the ordering expected by the VTK + # array based on the way mesh indices are ordered in the Python + # API + # TODO: update to "C" ordering throughout + if dataset.ndim == 3: + dataset = dataset.T.ravel() datasets_out.append(dataset) if volume_normalization: - dataset /= self.volumes.T.flatten() + dataset /= self.volumes.T.ravel() dataset_array = vtk.vtkDoubleArray() dataset_array.SetName(label) - dataset_array.SetArray(nps.numpy_to_vtk(dataset), - dataset.size, - True) + dataset_array.SetArray(nps.numpy_to_vtk(dataset), dataset.size, True) vtk_grid.GetCellData().AddArray(dataset_array) writer.SetFileName(str(filename)) @@ -754,28 +777,69 @@ class StructuredMesh(MeshBase): return vtk_grid - def _check_vtk_datasets(self, datasets: dict): - """Perform some basic checks that the datasets are valid for this mesh + @staticmethod + def _reshape_vtk_dataset(dataset): + """Reshape a dataset to be compatible with VTK output + + This method performs the following operations on a dataset: + 1. Convert to numpy array if not already + 2. Remove any trailing dimensions of size 1 + 3. Squeeze out any extra dimensions of size 1 beyond the first 3 Parameters ---------- - datasets : dict - Dictionary whose keys are the data labels - and values are the data sets. + dataset : array-like + The dataset to reshape + + Returns + ------- + numpy.ndarray + The reshaped dataset + """ + reshaped_data = np.asarray(dataset) + + # detect flat array with extra dims + if all(d == 1 for d in reshaped_data.shape[1:]): + reshaped_data = reshaped_data.squeeze() + + # remove any higher dimensions with size 1 + if reshaped_data.ndim > 3 and all(d == 1 for d in reshaped_data.shape[3:]): + reshaped_data = reshaped_data.reshape(reshaped_data.shape[:3]) + + if np.shares_memory(reshaped_data, dataset): + return np.copy(reshaped_data) + else: + return reshaped_data + + def _check_vtk_dataset(self, label: str, dataset: np.ndarray): + """Perform some basic checks that a dataset is valid for this Mesh + + Parameters + ---------- + label : str + The label for the dataset being checked + dataset : numpy.ndarray + The dataset array to check against this mesh's dimensions """ - for label, dataset in datasets.items(): - errmsg = ( + cv.check_type('data label', label, str) + + if dataset.size != self.num_mesh_cells: + raise ValueError( f"The size of the dataset '{label}' ({dataset.size}) should be" f" equal to the number of mesh cells ({self.num_mesh_cells})" ) - if isinstance(dataset, np.ndarray): - if not dataset.size == self.num_mesh_cells: - raise ValueError(errmsg) - else: - if len(dataset) == self.num_mesh_cells: - raise ValueError(errmsg) - cv.check_type('data label', label, str) + + # accept a flat array as-is, assuming it is in the correct order + if dataset.ndim == 1: + return + + if dataset.shape != self.dimension: + raise ValueError( + f'Cannot apply multidimensional dataset "{label}" with ' + f"shape {dataset.shape} to mesh {self.id} " + f"with dimensions {self.dimension}" + ) class RegularMesh(StructuredMesh): diff --git a/tests/unit_tests/mesh_to_vtk/test.py b/tests/unit_tests/mesh_to_vtk/test.py index 3ee6c0298..f00aa4626 100644 --- a/tests/unit_tests/mesh_to_vtk/test.py +++ b/tests/unit_tests/mesh_to_vtk/test.py @@ -49,7 +49,10 @@ sphere_mesh = openmc.SphericalMesh( def mesh_data(mesh_dims): data = 100 * np.arange(np.prod(mesh_dims), dtype=float) - return data.reshape(*mesh_dims) + # data is returned reshaped with order 'F' to ensure that + # the resulting data is interpreted correctly by the + # write_data_to_vtk method + return data.reshape(*mesh_dims, order='F') test_data = ((reg_mesh, False, 'regular'), (rect_mesh, False, 'rectilinear'), @@ -83,7 +86,6 @@ def test_mesh_write_vtk(mesh_params, run_in_tmpdir): # check data writing def test_mesh_write_vtk_data(run_in_tmpdir): - data = {'ascending_data': mesh_data(cyl_mesh.dimension)} filename_expected = full_path('cyl-data.vtk') filename_actual = full_path('cyl-data-actual.vtk') diff --git a/tests/unit_tests/mesh_to_vtk/test_vtk_dims.py b/tests/unit_tests/mesh_to_vtk/test_vtk_dims.py index 0b6acf5aa..8166ba68c 100644 --- a/tests/unit_tests/mesh_to_vtk/test_vtk_dims.py +++ b/tests/unit_tests/mesh_to_vtk/test_vtk_dims.py @@ -90,7 +90,7 @@ def test_write_data_to_vtk(mesh, tmpdir): # kji (i changing fastest) orering is expected for input data # by using the volumes transposed as the data here, we can ensure the # normalization is happening correctly - data = mesh.volumes.T + data = mesh.volumes # RUN mesh.write_data_to_vtk(filename=filename, datasets={"label1": data, "label2": data}) diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index f1f5e9f67..49556fce3 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -480,6 +480,9 @@ def test_umesh(run_in_tmpdir, simple_umesh, export_type): mean = np.array([arr.GetTuple1(i) for i in range(ref_data.size)]) np.testing.assert_almost_equal(mean, ref_data) + # attempt to apply a dataset with an improper size to a VTK write + with pytest.raises(ValueError, match='Cannot apply dataset "mean"') as e: + simple_umesh.write_data_to_vtk(datasets={'mean': ref_data[:-2]}, filename=filename) def test_mesh_get_homogenized_materials(): """Test the get_homogenized_materials method""" From dc619eac17d45ae42361c973bd4e643b5bb31684 Mon Sep 17 00:00:00 2001 From: Gregoire Biot Date: Mon, 5 May 2025 16:33:12 -0400 Subject: [PATCH 021/373] Filter weight implementation (#3345) Co-authored-by: Grego01-biot Co-authored-by: Patrick Shriwise Co-authored-by: Paul Romano --- CMakeLists.txt | 1 + docs/source/pythonapi/base.rst | 1 + docs/source/pythonapi/capi.rst | 1 + include/openmc/tallies/filter.h | 1 + include/openmc/tallies/filter_weight.h | 51 +++++++++++++++++++++ openmc/filter.py | 25 +++++++++- openmc/lib/filter.py | 4 ++ src/hdf5_interface.cpp | 2 +- src/tallies/filter.cpp | 3 ++ src/tallies/filter_weight.cpp | 63 ++++++++++++++++++++++++++ tests/unit_tests/test_filter_weight.py | 44 ++++++++++++++++++ tests/unit_tests/test_filters.py | 21 +++++++++ 12 files changed, 215 insertions(+), 2 deletions(-) create mode 100644 include/openmc/tallies/filter_weight.h create mode 100644 src/tallies/filter_weight.cpp create mode 100644 tests/unit_tests/test_filter_weight.py diff --git a/CMakeLists.txt b/CMakeLists.txt index d79746209..4dff35418 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -425,6 +425,7 @@ list(APPEND libopenmc_SOURCES src/tallies/filter_surface.cpp src/tallies/filter_time.cpp src/tallies/filter_universe.cpp + src/tallies/filter_weight.cpp src/tallies/filter_zernike.cpp src/tallies/tally.cpp src/tallies/tally_scoring.cpp diff --git a/docs/source/pythonapi/base.rst b/docs/source/pythonapi/base.rst index f3eb7ce83..1d8a93d47 100644 --- a/docs/source/pythonapi/base.rst +++ b/docs/source/pythonapi/base.rst @@ -143,6 +143,7 @@ Constructing Tallies openmc.SpatialLegendreFilter openmc.SphericalHarmonicsFilter openmc.TimeFilter + openmc.WeightFilter openmc.ZernikeFilter openmc.ZernikeRadialFilter openmc.ParentNuclideFilter diff --git a/docs/source/pythonapi/capi.rst b/docs/source/pythonapi/capi.rst index c8e0e874d..63fc5d11b 100644 --- a/docs/source/pythonapi/capi.rst +++ b/docs/source/pythonapi/capi.rst @@ -91,6 +91,7 @@ Classes Tally UniverseFilter UnstructuredMesh + WeightFilter WeightWindows ZernikeFilter ZernikeRadialFilter diff --git a/include/openmc/tallies/filter.h b/include/openmc/tallies/filter.h index 3e982d0cf..ee635b183 100644 --- a/include/openmc/tallies/filter.h +++ b/include/openmc/tallies/filter.h @@ -44,6 +44,7 @@ enum class FilterType { SURFACE, TIME, UNIVERSE, + WEIGHT, ZERNIKE, ZERNIKE_RADIAL }; diff --git a/include/openmc/tallies/filter_weight.h b/include/openmc/tallies/filter_weight.h new file mode 100644 index 000000000..1fe9d75d3 --- /dev/null +++ b/include/openmc/tallies/filter_weight.h @@ -0,0 +1,51 @@ +#ifndef OPENMC_TALLIES_FILTER_WEIGHT_H +#define OPENMC_TALLIES_FILTER_WEIGHT_H + +#include + +#include "openmc/span.h" +#include "openmc/tallies/filter.h" +#include "openmc/vector.h" + +namespace openmc { + +//============================================================================== +//! Bins the weights of the particles. +//============================================================================== + +class WeightFilter : public Filter { +public: + //---------------------------------------------------------------------------- + // Constructors, destructors + + ~WeightFilter() = default; + + //---------------------------------------------------------------------------- + // Methods + + std::string type_str() const override { return "weight"; } + FilterType type() const override { return FilterType::WEIGHT; } + + void from_xml(pugi::xml_node node) override; + + void get_all_bins(const Particle& p, TallyEstimator estimator, + FilterMatch& match) const override; + + void to_statepoint(hid_t filter_group) const override; + + std::string text_label(int bin) const override; + + //---------------------------------------------------------------------------- + // Accessors + + const vector& bins() const { return bins_; } + void set_bins(span bins); + +protected: + //---------------------------------------------------------------------------- + // Data members + vector bins_; +}; + +} // namespace openmc +#endif // OPENMC_TALLIES_FILTER_WEIGHT_H diff --git a/openmc/filter.py b/openmc/filter.py index 755777c5e..4d37f1055 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -25,7 +25,7 @@ _FILTER_TYPES = ( 'energyout', 'mu', 'musurface', 'polar', 'azimuthal', 'distribcell', 'delayedgroup', 'energyfunction', 'cellfrom', 'materialfrom', 'legendre', 'spatiallegendre', 'sphericalharmonics', 'zernike', 'zernikeradial', 'particle', 'cellinstance', - 'collision', 'time', 'parentnuclide' + 'collision', 'time', 'parentnuclide', 'weight' ) _CURRENT_NAMES = ( @@ -2328,3 +2328,26 @@ class EnergyFunctionFilter(Filter): {self.short_name.lower(): filter_bins})]) return df + + +class WeightFilter(RealFilter): + """Bins tally events based on the incoming particle weight. + + Parameters + ---------- + Values : Iterable of float + A list or iterable of the weight boundaries, as float values. + filter_id : int + Unique identifier for the filter + + Attributes + ---------- + id : int + Unique identifier for the filter + bins : numpy.ndarray + An array of integer values representing the weights by which to filter + num_bins : int + The number of filter bins + values : numpy.ndarray + Array of weight boundaries + """ diff --git a/openmc/lib/filter.py b/openmc/lib/filter.py index b6086c567..3a76b52a1 100644 --- a/openmc/lib/filter.py +++ b/openmc/lib/filter.py @@ -610,6 +610,10 @@ class UniverseFilter(Filter): filter_type = 'universe' +class WeightFilter(Filter): + filter_type = 'weight' + + class ZernikeFilter(Filter): filter_type = 'zernike' diff --git a/src/hdf5_interface.cpp b/src/hdf5_interface.cpp index 27b750b93..e90aa7490 100644 --- a/src/hdf5_interface.cpp +++ b/src/hdf5_interface.cpp @@ -92,7 +92,7 @@ void get_shape_attr(hid_t obj_id, const char* name, hsize_t* dims) H5Aclose(attr); } -hid_t create_group(hid_t parent_id, char const* name) +hid_t create_group(hid_t parent_id, const char* name) { hid_t out = H5Gcreate(parent_id, name, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (out < 0) { diff --git a/src/tallies/filter.cpp b/src/tallies/filter.cpp index 6430d9ae1..17e57a987 100644 --- a/src/tallies/filter.cpp +++ b/src/tallies/filter.cpp @@ -36,6 +36,7 @@ #include "openmc/tallies/filter_surface.h" #include "openmc/tallies/filter_time.h" #include "openmc/tallies/filter_universe.h" +#include "openmc/tallies/filter_weight.h" #include "openmc/tallies/filter_zernike.h" #include "openmc/xml_interface.h" @@ -154,6 +155,8 @@ Filter* Filter::create(const std::string& type, int32_t id) return Filter::create(id); } else if (type == "universe") { return Filter::create(id); + } else if (type == "weight") { + return Filter::create(id); } else if (type == "zernike") { return Filter::create(id); } else if (type == "zernikeradial") { diff --git a/src/tallies/filter_weight.cpp b/src/tallies/filter_weight.cpp new file mode 100644 index 000000000..31f4bd1bf --- /dev/null +++ b/src/tallies/filter_weight.cpp @@ -0,0 +1,63 @@ +#include "openmc/tallies/filter_weight.h" + +#include // for is_sorted +#include // for runtime_error + +#include + +#include "openmc/search.h" +#include "openmc/xml_interface.h" + +namespace openmc { + +//============================================================================== +// WeightFilter implementation +//============================================================================== + +void WeightFilter::from_xml(pugi::xml_node node) +{ + auto bins = get_node_array(node, "bins"); + this->set_bins(bins); +} + +void WeightFilter::set_bins(span bins) +{ + if (!std::is_sorted(bins.begin(), bins.end())) { + throw std::runtime_error {"Weight bins must be monotonically increasing."}; + } + + // Clear existing bins + bins_.clear(); + bins_.reserve(bins.size()); + + // Copy bins + bins_.insert(bins_.end(), bins.begin(), bins.end()); + n_bins_ = bins_.size() - 1; +} + +void WeightFilter::get_all_bins( + const Particle& p, TallyEstimator estimator, FilterMatch& match) const +{ + // Get particle weight + double wgt = p.wgt_last(); + + // Bin the weight + if (wgt >= bins_.front() && wgt <= bins_.back()) { + auto bin = lower_bound_index(bins_.begin(), bins_.end(), wgt); + match.bins_.push_back(bin); + match.weights_.push_back(1.0); + } +} + +void WeightFilter::to_statepoint(hid_t filter_group) const +{ + Filter::to_statepoint(filter_group); + write_dataset(filter_group, "bins", bins_); +} + +std::string WeightFilter::text_label(int bin) const +{ + return fmt::format("Weight [{}, {}]", bins_[bin], bins_[bin + 1]); +} + +} // namespace openmc diff --git a/tests/unit_tests/test_filter_weight.py b/tests/unit_tests/test_filter_weight.py new file mode 100644 index 000000000..878929ee0 --- /dev/null +++ b/tests/unit_tests/test_filter_weight.py @@ -0,0 +1,44 @@ +import openmc +import numpy as np + + +def test_weightfilter(run_in_tmpdir): + steel = openmc.Material(name='Stainless Steel') + steel.set_density('g/cm3', 8.00) + steel.add_nuclide('Fe56', 1.0) + + sphere = openmc.Sphere(r=50.0, boundary_type='vacuum') + cell = openmc.Cell(region=-sphere, fill=steel) + model = openmc.Model() + model.geometry = openmc.Geometry([cell]) + model.settings.particles = 100 + model.settings.batches = 10 + + model.settings.source = openmc.IndependentSource( + energy=openmc.stats.delta_function(14e6), + ) + model.settings.run_mode = "fixed source" + + radius = list(range(1, 50)) + sphere_mesh = openmc.SphericalMesh(radius) + mesh_filter = openmc.MeshFilter(sphere_mesh) + weight_filter = openmc.WeightFilter( + [0.999, 0.9999, 0.99999, 0.999999, 1.0, 1.000001 ,1.00001, 1.0001, 1.001] + ) + + tally = openmc.Tally() + tally.filters = [mesh_filter, weight_filter] + tally.estimator = 'analog' + tally.scores = ['flux'] + model.tallies = openmc.Tallies([tally]) + + # Run OpenMC + model.run(apply_tally_results=True) + + # Get current binned by mu + neutron_flux = tally.mean.reshape(48, 8) + + # All contributions should show up in the fourth bin + assert np.all(neutron_flux[:, 3] != 0.0) + neutron_flux[:, 3] = 0.0 + assert np.all(neutron_flux == 0.0) diff --git a/tests/unit_tests/test_filters.py b/tests/unit_tests/test_filters.py index c3b737192..60a60e3f5 100644 --- a/tests/unit_tests/test_filters.py +++ b/tests/unit_tests/test_filters.py @@ -312,3 +312,24 @@ def test_energy_filter(): msg = 'Unable to set "filter value" to "-1.2" since it is less than "0.0"' with raises(ValueError, match=msg): openmc.EnergyFilter([-1.2, 0.25, 0.5]) + + +def test_weight(): + f = openmc.WeightFilter([0.01, 0.1, 1.0, 10.0]) + expected_bins = [[0.01, 0.1], [0.1, 1.0], [1.0, 10.0]] + + assert np.allclose(f.bins, expected_bins) + assert len(f.bins) == 3 + + # Make sure __repr__ works + repr(f) + + # to_xml_element() + elem = f.to_xml_element() + assert elem.tag == 'filter' + assert elem.attrib['type'] == 'weight' + + # from_xml_element() + new_f = openmc.Filter.from_xml_element(elem) + assert new_f.id == f.id + assert np.allclose(new_f.bins, f.bins) From e4f55a57b69c87f16e73710bcf51f7427b2cb6a7 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Mon, 5 May 2025 15:59:11 -0500 Subject: [PATCH 022/373] Fix weight modification for uniform source sampling (#3395) Co-authored-by: Patrick Shriwise --- openmc/deplete/d1s.py | 4 +++- openmc/source.py | 2 +- src/settings.cpp | 14 +++++++------- src/source.cpp | 15 ++++++++++----- src/tallies/tally.cpp | 7 ++----- tests/unit_tests/test_uniform_source_sampling.py | 15 +++++++++++---- 6 files changed, 34 insertions(+), 23 deletions(-) diff --git a/openmc/deplete/d1s.py b/openmc/deplete/d1s.py index 8f6bffa86..0a1ed74b1 100644 --- a/openmc/deplete/d1s.py +++ b/openmc/deplete/d1s.py @@ -141,7 +141,9 @@ def apply_time_correction( time_correction_factors : dict Time correction factors as returned by :func:`time_correction_factors` index : int, optional - Index to use for the correction factors + Index of the time of interest. If N timesteps are provided in + :func:`time_correction_factors`, there are N + 1 times to select from. + The default is -1 which corresponds to the final time. sum_nuclides : bool Whether to sum over the parent nuclides diff --git a/openmc/source.py b/openmc/source.py index 878f52c3b..87e734e9a 100644 --- a/openmc/source.py +++ b/openmc/source.py @@ -110,7 +110,7 @@ class SourceBase(ABC): cv.check_value('rejection strategy', value, ('resample', 'kill')) self._constraints['rejection_strategy'] = value else: - raise ValueError('Unknown key in constraints dictionary: {key}') + raise ValueError(f'Unknown key in constraints dictionary: {key}') @abstractmethod def populate_xml_element(self, element): diff --git a/src/settings.cpp b/src/settings.cpp index c135fa339..c8230a10f 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -620,13 +620,6 @@ void read_settings_xml(pugi::xml_node root) model::external_sources.push_back(make_unique(path)); } - // Build probability mass function for sampling external sources - vector source_strengths; - for (auto& s : model::external_sources) { - source_strengths.push_back(s->strength()); - } - model::external_sources_probability.assign(source_strengths); - // If no source specified, default to isotropic point source at origin with // Watt spectrum. No default source is needed in random ray mode. if (model::external_sources.empty() && @@ -639,6 +632,13 @@ void read_settings_xml(pugi::xml_node root) UPtrDist {new Discrete(T, p, 1)})); } + // Build probability mass function for sampling external sources + vector source_strengths; + for (auto& s : model::external_sources) { + source_strengths.push_back(s->strength()); + } + model::external_sources_probability.assign(source_strengths); + // Check if we want to write out source if (check_for_node(root, "write_initial_source")) { write_initial_source = get_node_value_bool(root, "write_initial_source"); diff --git a/src/source.cpp b/src/source.cpp index c1b4ce260..8e6eb4f11 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -613,9 +613,10 @@ SourceSite sample_external_source(uint64_t* seed) { // Sample from among multiple source distributions int i = 0; - if (model::external_sources.size() > 1) { + int n_sources = model::external_sources.size(); + if (n_sources > 1) { if (settings::uniform_source_sampling) { - i = prn(seed) * model::external_sources.size(); + i = prn(seed) * n_sources; } else { i = model::external_sources_probability.sample(seed); } @@ -624,9 +625,13 @@ SourceSite sample_external_source(uint64_t* seed) // Sample source site from i-th source distribution SourceSite site {model::external_sources[i]->sample_with_constraints(seed)}; - // Set particle creation weight - if (settings::uniform_source_sampling) { - site.wgt *= model::external_sources[i]->strength(); + // For uniform source sampling, multiply the weight by the ratio of the actual + // probability of sampling source i to the biased probability of sampling + // source i, which is (strength_i / total_strength) / (1 / n) + if (n_sources > 1 && settings::uniform_source_sampling) { + double total_strength = model::external_sources_probability.integral(); + site.wgt *= + model::external_sources[i]->strength() * n_sources / total_strength; } // If running in MG, convert site.E to group diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 35805b20d..54840b518 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -815,11 +815,8 @@ void Tally::accumulate() if (mpi::master || !settings::reduce_tallies) { // Calculate total source strength for normalization double total_source = 0.0; - if (settings::run_mode == RunMode::FIXED_SOURCE && - !settings::uniform_source_sampling) { - for (const auto& s : model::external_sources) { - total_source += s->strength(); - } + if (settings::run_mode == RunMode::FIXED_SOURCE) { + total_source = model::external_sources_probability.integral(); } else { total_source = 1.0; } diff --git a/tests/unit_tests/test_uniform_source_sampling.py b/tests/unit_tests/test_uniform_source_sampling.py index 7f805e37d..0d1930328 100644 --- a/tests/unit_tests/test_uniform_source_sampling.py +++ b/tests/unit_tests/test_uniform_source_sampling.py @@ -14,10 +14,15 @@ def sphere_model(): model.settings.particles = 100 model.settings.batches = 1 - model.settings.source = openmc.IndependentSource( + src1 = openmc.IndependentSource( energy=openmc.stats.delta_function(1.0e3), - strength=100.0 + strength=75.0 ) + src2 = openmc.IndependentSource( + energy=openmc.stats.delta_function(1.0e3), + strength=25.0 + ) + model.settings.source = [src1, src2] model.settings.run_mode = "fixed source" model.settings.surf_source_write = { "max_particles": 100, @@ -42,11 +47,13 @@ def test_source_weight(run_in_tmpdir, sphere_model): sphere_model.settings.uniform_source_sampling = True sphere_model.run() particles = openmc.ParticleList.from_hdf5('surface_source.h5') - strength = sphere_model.settings.source[0].strength - assert set(p.wgt for p in particles) == {strength} + assert set(p.wgt for p in particles) == {0.5, 1.5} def test_tally_mean(run_in_tmpdir, sphere_model): + # Use only one source + sphere_model.settings.source.pop() + # Run without uniform source sampling sphere_model.settings.uniform_source_sampling = False sp_file = sphere_model.run() From f9dca9a458fec7ec8384b88d349170ddf581ce3d Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Tue, 6 May 2025 03:04:47 +0300 Subject: [PATCH 023/373] Fixing an incorrect computation of CDF of bremsstrahlung photons (#3396) Co-authored-by: Paul Romano --- src/material.cpp | 9 +-- .../photon_production/results_true.dat | 24 ++++---- .../results_true.dat | 58 +++++++++---------- .../photon_source/results_true.dat | 4 +- .../weightwindows/results_true.dat | 2 +- 5 files changed, 49 insertions(+), 48 deletions(-) diff --git a/src/material.cpp b/src/material.cpp index 2bd504e4d..b8846d7cb 100644 --- a/src/material.cpp +++ b/src/material.cpp @@ -777,14 +777,15 @@ void Material::init_bremsstrahlung() // Loop over photon energies double c = 0.0; for (int i = 0; i < j; ++i) { - // Integrate the CDF from the PDF using the trapezoidal rule in log-log - // space + // Integrate the CDF from the PDF using the fact that the PDF is linear + // in log-log space double w_l = std::log(data::ttb_e_grid(i)); double w_r = std::log(data::ttb_e_grid(i + 1)); double x_l = std::log(ttb->pdf(j, i)); double x_r = std::log(ttb->pdf(j, i + 1)); - - c += 0.5 * (w_r - w_l) * (std::exp(w_l + x_l) + std::exp(w_r + x_r)); + double beta = (x_r - x_l) / (w_r - w_l); + double a = beta + 1.0; + c += std::exp(w_l + x_l) / a * std::expm1(a * (w_r - w_l)); ttb->cdf(j, i + 1) = c; } diff --git a/tests/regression_tests/photon_production/results_true.dat b/tests/regression_tests/photon_production/results_true.dat index a911fed3b..874e32b85 100644 --- a/tests/regression_tests/photon_production/results_true.dat +++ b/tests/regression_tests/photon_production/results_true.dat @@ -16,12 +16,12 @@ tally 2: 1.573004E+00 4.296434E-04 1.845934E-07 -2.350021E-01 -5.522600E-02 +2.350047E-01 +5.522722E-02 0.000000E+00 0.000000E+00 -2.350021E-01 -5.522600E-02 +2.350047E-01 +5.522722E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -73,8 +73,8 @@ tally 3: 0.000000E+00 0.000000E+00 0.000000E+00 -1.774451E+05 -3.148675E+10 +1.774484E+05 +3.148794E+10 0.000000E+00 0.000000E+00 0.000000E+00 @@ -85,8 +85,8 @@ tally 3: 0.000000E+00 0.000000E+00 0.000000E+00 -7.691658E+03 -5.916160E+07 +7.692488E+03 +5.917437E+07 0.000000E+00 0.000000E+00 tally 4: @@ -122,8 +122,8 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -1.774451E+05 -3.148675E+10 +1.774484E+05 +3.148794E+10 0.000000E+00 0.000000E+00 0.000000E+00 @@ -134,7 +134,7 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.691658E+03 -5.916160E+07 +7.692488E+03 +5.917437E+07 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/photon_production_fission/results_true.dat b/tests/regression_tests/photon_production_fission/results_true.dat index 7e20342af..cdbb1255c 100644 --- a/tests/regression_tests/photon_production_fission/results_true.dat +++ b/tests/regression_tests/photon_production_fission/results_true.dat @@ -1,12 +1,12 @@ k-combined: -2.270911E+00 4.568134E-02 +2.278476E+00 6.220292E-02 tally 1: -2.663476E+00 -2.366726E+00 +2.664071E+00 +2.369250E+00 0.000000E+00 0.000000E+00 -2.663476E+00 -2.366726E+00 +2.664071E+00 +2.369250E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -18,52 +18,52 @@ tally 1: 0.000000E+00 0.000000E+00 tally 2: -2.636709E+00 -2.318646E+00 -4.230052E+08 -5.967879E+16 +2.640755E+00 +2.326201E+00 +4.245217E+08 +6.012128E+16 0.000000E+00 0.000000E+00 -2.636709E+00 -2.318646E+00 -4.230052E+08 -5.967879E+16 +2.640755E+00 +2.326201E+00 +4.245217E+08 +6.012128E+16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.455009E+06 -2.015314E+12 +2.479234E+06 +2.052367E+12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.455009E+06 -2.015314E+12 +2.479234E+06 +2.052367E+12 0.000000E+00 0.000000E+00 tally 3: -2.660004E+00 -2.358564E+00 -4.230052E+08 -5.967879E+16 +2.657846E+00 +2.354717E+00 +4.245217E+08 +6.012128E+16 0.000000E+00 0.000000E+00 -2.660004E+00 -2.358564E+00 -4.230052E+08 -5.967879E+16 +2.657846E+00 +2.354717E+00 +4.245217E+08 +6.012128E+16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.455009E+06 -2.015314E+12 +2.479234E+06 +2.052367E+12 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.455009E+06 -2.015314E+12 +2.479234E+06 +2.052367E+12 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/photon_source/results_true.dat b/tests/regression_tests/photon_source/results_true.dat index fcc75cbca..8d934afc6 100644 --- a/tests/regression_tests/photon_source/results_true.dat +++ b/tests/regression_tests/photon_source/results_true.dat @@ -1,5 +1,5 @@ tally 1: -2.263938E+02 -5.125417E+04 +2.263761E+02 +5.124615E+04 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/weightwindows/results_true.dat b/tests/regression_tests/weightwindows/results_true.dat index 6bb992cd4..671be1d7b 100644 --- a/tests/regression_tests/weightwindows/results_true.dat +++ b/tests/regression_tests/weightwindows/results_true.dat @@ -1 +1 @@ -952c20fefac374d3b9fd28627fda7d5ae262f8cd7c01a33f0381526204a2287c18e56259a599dc6fdc1b59a2d2866fdfeedea371154c8fa7a69dc5c445b08c2d \ No newline at end of file +a5880ad9262e8aba90801783891ee74618144101401f06fb46e954e851a3c517ab28d5f0d6e1b2b364844f08d363cba35ab23b63fc81012ea8a6a328755d56c4 \ No newline at end of file From c1c5c0b93ecc93815afb3554a2812fb22b50d9c4 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 7 May 2025 18:51:40 -0600 Subject: [PATCH 024/373] Apply resolve paths to path values in `config` (#3400) --- docs/source/usersguide/data.rst | 3 ++- openmc/config.py | 2 +- tests/unit_tests/test_config.py | 7 +++++++ 3 files changed, 10 insertions(+), 2 deletions(-) diff --git a/docs/source/usersguide/data.rst b/docs/source/usersguide/data.rst index 2a9cd36db..8b2938556 100644 --- a/docs/source/usersguide/data.rst +++ b/docs/source/usersguide/data.rst @@ -30,7 +30,8 @@ responsible for specifying one or more of the following: Each of the above files can specified in several ways. In the Python API, a :ref:`runtime configuration variable ` :data:`openmc.config` can be used to specify any of the above and is initialized -using a set of environment variables. +using a set of environment variables. Data configuration paths set in +:data:`openmc.config` will be expanded to absolute paths. .. _usersguide_data_runtime: diff --git a/openmc/config.py b/openmc/config.py index ab53ab61b..56d8a4072 100644 --- a/openmc/config.py +++ b/openmc/config.py @@ -60,7 +60,7 @@ class _Config(MutableMapping): return repr(self._mapping) def _set_path(self, key, value): - self._mapping[key] = p = Path(value) + self._mapping[key] = p = Path(value).resolve() if not p.exists(): warnings.warn(f"'{value}' does not exist.") diff --git a/tests/unit_tests/test_config.py b/tests/unit_tests/test_config.py index 9d3f53a74..4e87de4b7 100644 --- a/tests/unit_tests/test_config.py +++ b/tests/unit_tests/test_config.py @@ -1,5 +1,6 @@ from collections.abc import Mapping import os +from pathlib import Path import openmc import pytest @@ -34,6 +35,12 @@ def test_config_basics(): with pytest.raises(KeyError): openmc.config['🐖'] = '/like/to/eat/bacon' + # ensure relative paths are expanded into absolute + # paths + chain_path = Path('./chain.xml') + openmc.config['chain_file'] = chain_path + assert openmc.config['chain_file'] == chain_path.resolve() + def test_config_patch(): openmc.config['cross_sections'] = '/path/to/cross_sections.xml' From ba834be5c29f4e2a5218cf6377bf536b0358a12c Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 8 May 2025 08:10:33 +0200 Subject: [PATCH 025/373] added type hints to model file (#3399) Co-authored-by: Paul Romano --- openmc/model/model.py | 223 ++++++++++++++++++++++++++++++------------ 1 file changed, 162 insertions(+), 61 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index 9ff574ec6..c19c8ac9f 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -67,8 +67,14 @@ class Model: """ - def __init__(self, geometry=None, materials=None, settings=None, - tallies=None, plots=None): + def __init__( + self, + geometry: openmc.Geometry | None = None, + materials: openmc.Materials = None, + settings: openmc.Settings | None = None, + tallies: openmc.Tallies | None = None, + plots: openmc.Plots | None = None, + ): self.geometry = openmc.Geometry() if geometry is None else geometry self.materials = openmc.Materials() if materials is None else materials self.settings = openmc.Settings() if settings is None else settings @@ -192,24 +198,29 @@ class Model: return result @classmethod - def from_xml(cls, geometry='geometry.xml', materials='materials.xml', - settings='settings.xml', tallies='tallies.xml', - plots='plots.xml') -> Model: + def from_xml( + cls, + geometry: PathLike = "geometry.xml", + materials: PathLike = "materials.xml", + settings: PathLike = "settings.xml", + tallies: PathLike = "tallies.xml", + plots: PathLike = "plots.xml", + ) -> Model: """Create model from existing XML files Parameters ---------- - geometry : str + geometry : PathLike Path to geometry.xml file - materials : str + materials : PathLike Path to materials.xml file - settings : str + settings : PathLike Path to settings.xml file - tallies : str + tallies : PathLike Path to tallies.xml file .. versionadded:: 0.13.0 - plots : str + plots : PathLike Path to plots.xml file .. versionadded:: 0.13.0 @@ -229,14 +240,14 @@ class Model: return cls(geometry, materials, settings, tallies, plots) @classmethod - def from_model_xml(cls, path='model.xml'): + def from_model_xml(cls, path: PathLike = "model.xml") -> Model: """Create model from single XML file .. versionadded:: 0.13.3 Parameters ---------- - path : str or PathLike + path : PathLike Path to model.xml file """ parser = ET.XMLParser(huge_tree=True) @@ -262,8 +273,17 @@ class Model: return model - def init_lib(self, threads=None, geometry_debug=False, restart_file=None, - tracks=False, output=True, event_based=None, intracomm=None, directory=None): + def init_lib( + self, + threads: int | None = None, + geometry_debug: bool = False, + restart_file: PathLike | None = None, + tracks: bool = False, + output: bool = True, + event_based: bool | None = None, + intracomm=None, + directory: PathLike | None = None, + ): """Initializes the model in memory via the C API .. versionadded:: 0.13.0 @@ -278,7 +298,7 @@ class Model: variable). geometry_debug : bool, optional Turn on geometry debugging during simulation. Defaults to False. - restart_file : str, optional + restart_file : PathLike, optional Path to restart file to use tracks : bool, optional Enables the writing of particles tracks. The number of particle @@ -291,7 +311,7 @@ class Model: the Settings will be used. intracomm : mpi4py.MPI.Intracomm or None, optional MPI intracommunicator - directory : str or None, optional + directory : PathLike or None, optional Directory to write XML files to. Defaults to None. """ @@ -365,9 +385,15 @@ class Model: openmc.lib.finalize() - def deplete(self, timesteps, method='cecm', final_step=True, - operator_kwargs=None, directory='.', output=True, - **integrator_kwargs): + def deplete( + self, + method: str = "cecm", + final_step: bool = True, + operator_kwargs: dict | None = None, + directory: PathLike = ".", + output: bool = True, + **integrator_kwargs, + ): """Deplete model using specified timesteps/power .. versionchanged:: 0.13.0 @@ -376,10 +402,12 @@ class Model: Parameters ---------- - timesteps : iterable of float - Array of timesteps in units of [s]. Note that values are not - cumulative. - method : str, optional + timesteps : iterable of float or iterable of tuple + Array of timesteps. Note that values are not cumulative. The units are + specified by the `timestep_units` argument when `timesteps` is an + iterable of float. Alternatively, units can be specified for each step + by passing an iterable of (value, unit) tuples. + method : str Integration method used for depletion (e.g., 'cecm', 'predictor'). Defaults to 'cecm'. final_step : bool, optional @@ -388,14 +416,14 @@ class Model: operator_kwargs : dict Keyword arguments passed to the depletion operator initializer (e.g., :func:`openmc.deplete.Operator`) - directory : str, optional + directory : PathLike, optional Directory to write XML files to. If it doesn't exist already, it will be created. Defaults to the current working directory output : bool Capture OpenMC output from standard out integrator_kwargs : dict - Remaining keyword arguments passed to the depletion Integrator - initializer (e.g., :func:`openmc.deplete.integrator.cecm`). + Remaining keyword arguments passed to the depletion integrator + (e.g., :class:`openmc.deplete.CECMIntegrator`). """ @@ -426,8 +454,7 @@ class Model: check_value('method', method, dep.integrators.integrator_by_name.keys()) integrator_class = dep.integrators.integrator_by_name[method] - integrator = integrator_class(depletion_operator, timesteps, - **integrator_kwargs) + integrator = integrator_class(depletion_operator, **integrator_kwargs) # Now perform the depletion with openmc.lib.quiet_dll(output): @@ -456,7 +483,7 @@ class Model: Parameters ---------- - directory : str + directory : PathLike Directory to write XML files to. If it doesn't exist already, it will be created. remove_surfs : bool @@ -570,7 +597,7 @@ class Model: fh.write(ET.tostring(plots_element, encoding="unicode")) fh.write("\n") - def import_properties(self, filename): + def import_properties(self, filename: PathLike): """Import physical properties .. versionchanged:: 0.13.0 @@ -578,7 +605,7 @@ class Model: Parameters ---------- - filename : str + filename : PathLike Path to properties HDF5 file See Also @@ -631,11 +658,22 @@ class Model: C_mat = openmc.lib.materials[mat_id] C_mat.set_density(atom_density, 'atom/b-cm') - def run(self, particles=None, threads=None, geometry_debug=False, - restart_file=None, tracks=False, output=True, cwd='.', - openmc_exec='openmc', mpi_args=None, event_based=None, - export_model_xml=True, apply_tally_results=False, - **export_kwargs): + def run( + self, + particles: int | None = None, + threads: int | None = None, + geometry_debug: bool = False, + restart_file: PathLike | None = None, + tracks: bool = False, + output: bool = True, + cwd: PathLike = ".", + openmc_exec: PathLike = "openmc", + mpi_args: Iterable[str] = None, + event_based: bool | None = None, + export_model_xml: bool = True, + apply_tally_results: bool = False, + **export_kwargs, + ) -> Path: """Run OpenMC If the C API has been initialized, then the C API is used, otherwise, @@ -767,10 +805,17 @@ class Model: return last_statepoint - def calculate_volumes(self, threads=None, output=True, cwd='.', - openmc_exec='openmc', mpi_args=None, - apply_volumes=True, export_model_xml=True, - **export_kwargs): + def calculate_volumes( + self, + threads: int | None = None, + output: bool = True, + cwd: PathLike = ".", + openmc_exec: PathLike = "openmc", + mpi_args: list[str] | None = None, + apply_volumes: bool = True, + export_model_xml: bool = True, + **export_kwargs, + ): """Runs an OpenMC stochastic volume calculation and, if requested, applies volumes to the model @@ -1116,8 +1161,14 @@ class Model: """ self.tallies.add_results(statepoint) - def plot_geometry(self, output=True, cwd='.', openmc_exec='openmc', - export_model_xml=True, **export_kwargs): + def plot_geometry( + self, + output: bool = True, + cwd: PathLike = ".", + openmc_exec: PathLike = "openmc", + export_model_xml: bool = True, + **export_kwargs, + ): """Creates plot images as specified by the Model.plots attribute .. versionadded:: 0.13.0 @@ -1126,10 +1177,10 @@ class Model: ---------- output : bool, optional Capture OpenMC output from standard out - cwd : str, optional + cwd : PathLike, optional Path to working directory to run in. Defaults to the current working directory. - openmc_exec : str, optional + openmc_exec : PathLike, optional Path to OpenMC executable. Defaults to 'openmc'. This only applies to the case when not using the C API. export_model_xml : bool, optional @@ -1159,8 +1210,14 @@ class Model: openmc.plot_geometry(output=output, openmc_exec=openmc_exec, path_input=path_input) - def _change_py_lib_attribs(self, names_or_ids, value, obj_type, - attrib_name, density_units='atom/b-cm'): + def _change_py_lib_attribs( + self, + names_or_ids: Iterable[str] | Iterable[int], + value: float | Iterable[float], + obj_type: str, + attrib_name: str, + density_units: str = "atom/b-cm", + ): # Method to do the same work whether it is a cell or material and # a temperature or volume check_type('names_or_ids', names_or_ids, Iterable, (Integral, str)) @@ -1239,7 +1296,9 @@ class Model: else: setattr(lib_obj, attrib_name, value) - def rotate_cells(self, names_or_ids, vector): + def rotate_cells( + self, names_or_ids: Iterable[str] | Iterable[int], vector: Iterable[float] + ): """Rotate the identified cell(s) by the specified rotation vector. The rotation is only applied to cells filled with a universe. @@ -1261,7 +1320,9 @@ class Model: self._change_py_lib_attribs(names_or_ids, vector, 'cell', 'rotation') - def translate_cells(self, names_or_ids, vector): + def translate_cells( + self, names_or_ids: Iterable[str] | Iterable[int], vector: Iterable[float] + ): """Translate the identified cell(s) by the specified translation vector. The translation is only applied to cells filled with a universe. @@ -1284,7 +1345,12 @@ class Model: self._change_py_lib_attribs(names_or_ids, vector, 'cell', 'translation') - def update_densities(self, names_or_ids, density, density_units='atom/b-cm'): + def update_densities( + self, + names_or_ids: Iterable[str] | Iterable[int], + density: float, + density_units: str = "atom/b-cm", + ): """Update the density of a given set of materials to a new value .. note:: If applying this change to a name that is not unique, then @@ -1307,7 +1373,9 @@ class Model: self._change_py_lib_attribs(names_or_ids, density, 'material', 'density', density_units) - def update_cell_temperatures(self, names_or_ids, temperature): + def update_cell_temperatures( + self, names_or_ids: Iterable[str] | Iterable[int], temperature: float + ): """Update the temperature of a set of cells to the given value .. note:: If applying this change to a name that is not unique, then @@ -1328,7 +1396,9 @@ class Model: self._change_py_lib_attribs(names_or_ids, temperature, 'cell', 'temperature') - def update_material_volumes(self, names_or_ids, volume): + def update_material_volumes( + self, names_or_ids: Iterable[str] | Iterable[int], volume: float + ): """Update the volume of a set of materials to the given value .. note:: If applying this change to a name that is not unique, then @@ -1449,7 +1519,14 @@ class Model: self.geometry.get_all_materials().values() ) - def _generate_infinite_medium_mgxs(self, groups, nparticles, mgxs_path, correction, directory): + def _generate_infinite_medium_mgxs( + self, + groups: openmc.mgxs.EnergyGroups, + nparticles: int, + mgxs_path: PathLike, + correction: str | None, + directory: PathLike, + ): """Generate a MGXS library by running multiple OpenMC simulations, each representing an infinite medium simulation of a single isolated material. A discrete source is used to sample particles, with an equal @@ -1567,7 +1644,11 @@ class Model: mgxs_file.export_to_hdf5(mgxs_path) @staticmethod - def _create_stochastic_slab_geometry(materials, cell_thickness=1.0, num_repeats=100): + def _create_stochastic_slab_geometry( + materials: Sequence[openmc.Material], + cell_thickness: float = 1.0, + num_repeats: int = 100, + ) -> tuple[openmc.Geometry, openmc.stats.Box]: """Create a geometry representing a stochastic "sandwich" of materials in a layered slab geometry. To reduce the impact of the order of materials in the slab, the materials are applied to 'num_repeats' different randomly @@ -1636,7 +1717,14 @@ class Model: return geometry, box - def _generate_stochastic_slab_mgxs(self, groups, nparticles, mgxs_path, correction, directory) -> None: + def _generate_stochastic_slab_mgxs( + self, + groups: openmc.mgxs.EnergyGroups, + nparticles: int, + mgxs_path: PathLike, + correction: str | None, + directory: PathLike, + ) -> None: """Generate MGXS assuming a stochastic "sandwich" of materials in a layered slab geometry. While geometry-specific spatial shielding effects are not captured, this method can be useful when the geometry has materials only @@ -1741,7 +1829,14 @@ class Model: mgxs_file = mgxs_lib.create_mg_library(xs_type='macro', xsdata_names=names) mgxs_file.export_to_hdf5(mgxs_path) - def _generate_material_wise_mgxs(self, groups, nparticles, mgxs_path, correction, directory) -> None: + def _generate_material_wise_mgxs( + self, + groups: openmc.mgxs.EnergyGroups, + nparticles: int, + mgxs_path: PathLike, + correction: str | None, + directory: PathLike, + ) -> None: """Generate a material-wise MGXS library for the model by running the original continuous energy OpenMC simulation of the full material geometry and source, and tally MGXS data for each material. This method @@ -1758,12 +1853,12 @@ class Model: Energy group structure for the MGXS. nparticles : int Number of particles to simulate per batch when generating MGXS. - mgxs_path : str + mgxs_path : PathLike Filename for the MGXS HDF5 file. correction : str Transport correction to apply to the MGXS. Options are None and "P0". - directory : str + directory : PathLike Directory to run the simulation in, so as to contain XML files. """ openmc.reset_auto_ids() @@ -1831,9 +1926,15 @@ class Model: xs_type='macro', xsdata_names=names) mgxs_file.export_to_hdf5(mgxs_path) - def convert_to_multigroup(self, method="material_wise", groups='CASMO-2', - nparticles=2000, overwrite_mgxs_library=False, - mgxs_path: PathLike = "mgxs.h5", correction=None): + def convert_to_multigroup( + self, + method: str = "material_wise", + groups: str = "CASMO-2", + nparticles: int = 2000, + overwrite_mgxs_library: bool = False, + mgxs_path: PathLike = "mgxs.h5", + correction: str | None = None, + ): """Convert all materials from continuous energy to multigroup. If no MGXS data library file is found, generate one using one or more @@ -1868,7 +1969,7 @@ class Model: self.sync_dagmc_universes() self.finalize_lib() break - + # Make sure all materials have a name, and that the name is a valid HDF5 # dataset name for material in self.materials: From f615441f069cea5a835c1302fa84f7f5a9bdf538 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Fri, 9 May 2025 22:10:25 -0500 Subject: [PATCH 026/373] Random Ray Misc Memory Error Fixes (#3405) Co-authored-by: Hunter Belanger --- src/random_ray/flat_source_domain.cpp | 8 +++++--- src/random_ray/random_ray.cpp | 21 +++++++++++++-------- src/random_ray/source_region.cpp | 6 +++++- 3 files changed, 23 insertions(+), 12 deletions(-) diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 8ab30abf2..cd073f350 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -206,9 +206,11 @@ void FlatSourceDomain::set_flux_to_flux_plus_source( int material = source_regions_.material(sr); if (material == MATERIAL_VOID) { source_regions_.scalar_flux_new(sr, g) /= volume; - source_regions_.scalar_flux_new(sr, g) += - 0.5f * source_regions_.external_source(sr, g) * - source_regions_.volume_sq(sr); + if (settings::run_mode == RunMode::FIXED_SOURCE) { + source_regions_.scalar_flux_new(sr, g) += + 0.5f * source_regions_.external_source(sr, g) * + source_regions_.volume_sq(sr); + } } else { double sigma_t = sigma_t_[source_regions_.material(sr) * negroups_ + g]; source_regions_.scalar_flux_new(sr, g) /= (sigma_t * volume); diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 532840f1f..27819591c 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -518,8 +518,10 @@ void RandomRay::attenuate_flux_flat_source_void( } // Add source to incoming angular flux, assuming void region - for (int g = 0; g < negroups_; g++) { - angular_flux_[g] += srh.external_source(g) * distance; + if (settings::run_mode == RunMode::FIXED_SOURCE) { + for (int g = 0; g < negroups_; g++) { + angular_flux_[g] += srh.external_source(g) * distance; + } } } @@ -688,7 +690,10 @@ void RandomRay::attenuate_flux_linear_source_void( // transport through a void region is greatly simplified. Here we // compute the updated flux moments. for (int g = 0; g < negroups_; g++) { - float spatial_source = srh.external_source(g); + float spatial_source = 0.f; + if (settings::run_mode == RunMode::FIXED_SOURCE) { + spatial_source = srh.external_source(g); + } float new_delta_psi = (angular_flux_[g] - spatial_source) * distance; float h1 = 0.5f; h1 = h1 * angular_flux_[g]; @@ -750,8 +755,10 @@ void RandomRay::attenuate_flux_linear_source_void( } // Add source to incoming angular flux, assuming void region - for (int g = 0; g < negroups_; g++) { - angular_flux_[g] += srh.external_source(g) * distance; + if (settings::run_mode == RunMode::FIXED_SOURCE) { + for (int g = 0; g < negroups_; g++) { + angular_flux_[g] += srh.external_source(g) * distance; + } } } @@ -782,9 +789,7 @@ void RandomRay::initialize_ray(uint64_t ray_id, FlatSourceDomain* domain) fatal_error("Unknown sample method for random ray transport."); } - site.E = lower_bound_index( - data::mg.rev_energy_bins_.begin(), data::mg.rev_energy_bins_.end(), site.E); - site.E = negroups_ - site.E - 1.; + site.E = 0.0; this->from_source(&site); // Locate ray diff --git a/src/random_ray/source_region.cpp b/src/random_ray/source_region.cpp index 6c0df0157..69541f7f8 100644 --- a/src/random_ray/source_region.cpp +++ b/src/random_ray/source_region.cpp @@ -217,7 +217,11 @@ SourceRegionHandle SourceRegionContainer::get_source_region_handle(int64_t sr) handle.scalar_flux_old_ = &scalar_flux_old(sr, 0); handle.scalar_flux_new_ = &scalar_flux_new(sr, 0); handle.source_ = &source(sr, 0); - handle.external_source_ = &external_source(sr, 0); + if (settings::run_mode == RunMode::FIXED_SOURCE) { + handle.external_source_ = &external_source(sr, 0); + } else { + handle.external_source_ = nullptr; + } handle.scalar_flux_final_ = &scalar_flux_final(sr, 0); handle.tally_task_ = &tally_task(sr, 0); From 7382b5d1c8b00342335b39159a00667ca8768b05 Mon Sep 17 00:00:00 2001 From: Lorenzo Chierici Date: Mon, 12 May 2025 22:48:21 +0200 Subject: [PATCH 027/373] External transfer rates source term (#3088) Co-authored-by: Paul Romano --- docs/source/pythonapi/deplete.rst | 5 +- openmc/deplete/abc.py | 110 ++++-- openmc/deplete/chain.py | 70 +++- openmc/deplete/integrators.py | 56 +-- openmc/deplete/pool.py | 59 ++- openmc/deplete/transfer_rates.py | 355 ++++++++++++++---- .../ref_depletion_with_ext_source.h5 | Bin 0 -> 37328 bytes .../ref_depletion_with_feed.h5 | Bin 37328 -> 37328 bytes .../ref_depletion_with_removal.h5 | Bin 37328 -> 37328 bytes .../ref_depletion_with_transfer.h5 | Bin 37328 -> 37328 bytes .../ref_no_depletion_only_feed.h5 | Bin 37328 -> 37328 bytes .../ref_no_depletion_only_removal.h5 | Bin 37328 -> 37328 bytes .../ref_no_depletion_with_ext_source.h5 | Bin 0 -> 37328 bytes .../ref_no_depletion_with_transfer.h5 | Bin 37328 -> 37328 bytes .../deplete_with_transfer_rates/test.py | 45 ++- .../test_deplete_external_source_rates.py | 170 +++++++++ .../unit_tests/test_deplete_transfer_rates.py | 65 ++-- 17 files changed, 751 insertions(+), 184 deletions(-) create mode 100644 tests/regression_tests/deplete_with_transfer_rates/ref_depletion_with_ext_source.h5 create mode 100644 tests/regression_tests/deplete_with_transfer_rates/ref_no_depletion_with_ext_source.h5 create mode 100644 tests/unit_tests/test_deplete_external_source_rates.py diff --git a/docs/source/pythonapi/deplete.rst b/docs/source/pythonapi/deplete.rst index 3967f1a18..f112cf8cc 100644 --- a/docs/source/pythonapi/deplete.rst +++ b/docs/source/pythonapi/deplete.rst @@ -206,14 +206,15 @@ total system energy. The :class:`openmc.deplete.IndependentOperator` uses inner classes subclassed from those listed above to perform similar calculations. -The following classes are used to define transfer rates to model continuous -removal or feed of nuclides during depletion. +The following classes are used to define external source rates or transfer rates +to model continuous removal or feed of nuclides during depletion. .. autosummary:: :toctree: generated :nosignatures: :template: myclass.rst + transfer_rates.ExternalSourceRates transfer_rates.TransferRates Intermediate Classes diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index ab087b98e..c304b8dc6 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -29,7 +29,7 @@ from .results import Results, _SECONDS_PER_MINUTE, _SECONDS_PER_HOUR, \ _SECONDS_PER_DAY, _SECONDS_PER_JULIAN_YEAR from .pool import deplete from .reaction_rates import ReactionRates -from .transfer_rates import TransferRates +from .transfer_rates import TransferRates, ExternalSourceRates __all__ = [ @@ -607,9 +607,14 @@ class Integrator(ABC): next time step. Expected to be of the same shape as ``n0`` transfer_rates : openmc.deplete.TransferRates - Instance of TransferRates class to perform continuous transfer during depletion + Transfer rates for the depletion system used to model continuous + removal/feed between materials. .. versionadded:: 0.14.0 + external_source_rates : openmc.deplete.ExternalSourceRates + External source rates for the depletion system. + + .. versionadded:: 0.15.3 """ @@ -686,6 +691,7 @@ class Integrator(ABC): self.source_rates = np.asarray(source_rates) self.transfer_rates = None + self.external_source_rates = None if isinstance(solver, str): # Delay importing of cram module, which requires this file @@ -731,11 +737,11 @@ class Integrator(ABC): self._solver = func - def _timed_deplete(self, n, rates, dt, matrix_func=None): + def _timed_deplete(self, n, rates, dt, i=None, matrix_func=None): start = time.time() results = deplete( - self._solver, self.chain, n, rates, dt, matrix_func, - self.transfer_rates) + self._solver, self.chain, n, rates, dt, i, matrix_func, + self.transfer_rates, self.external_source_rates) return time.time() - start, results @abstractmethod @@ -885,13 +891,14 @@ class Integrator(ABC): self.operator.finalize() def add_transfer_rate( - self, - material: Union[str, int, Material], - components: Sequence[str], - transfer_rate: float, - transfer_rate_units: str = '1/s', - destination_material: Optional[Union[str, int, Material]] = None - ): + self, + material: str | int | Material, + components: Sequence[str], + transfer_rate: float, + transfer_rate_units: str = '1/s', + timesteps: Sequence[int] | None = None, + destination_material: str | int | Material | None = None + ): """Add transfer rates to depletable material. Parameters @@ -905,18 +912,79 @@ class Integrator(ABC): transfer_rate : float Rate at which elements are transferred. A positive or negative values set removal of feed rates, respectively. - destination_material : openmc.Material or str or int, Optional - Destination material to where nuclides get fed. transfer_rate_units : {'1/s', '1/min', '1/h', '1/d', '1/a'} Units for values specified in the transfer_rate argument. 's' means seconds, 'min' means minutes, 'h' means hours, 'a' means Julian years. + timesteps : list of int, optional + List of timestep indices where to set external source rates. + Defaults to None, which means the external source rate is set for + all timesteps. + destination_material : openmc.Material or str or int, Optional + Destination material to where nuclides get fed. """ if self.transfer_rates is None: - self.transfer_rates = TransferRates(self.operator, self.operator.model) + if hasattr(self.operator, 'model'): + materials = self.operator.model.materials + elif hasattr(self.operator, 'materials'): + materials = self.operator.materials + self.transfer_rates = TransferRates( + self.operator, materials, len(self.timesteps)) + + if self.external_source_rates is not None and destination_material: + raise ValueError('Currently is not possible to set a transfer rate ' + 'with destination matrial in combination with ' + 'external source rates.') + + self.transfer_rates.set_transfer_rate( + material, components, transfer_rate, transfer_rate_units, + timesteps, destination_material) + + def add_external_source_rate( + self, + material: str | int | Material, + composition: dict[str, float], + rate: float, + rate_units: str = 'g/s', + timesteps: Sequence[int] | None = None + ): + """Add external source rates to depletable material. + + Parameters + ---------- + material : openmc.Material or str or int + Depletable material + composition : dict of str to float + External source rate composition vector, where key can be an element + or a nuclide and value the corresponding weight percent. + rate : float + External source rate in units of mass per time. A positive or + negative value corresponds to a feed or removal rate, respectively. + units : {'g/s', 'g/min', 'g/h', 'g/d', 'g/a'} + Units for values specified in the `rate` argument. 's' for seconds, + 'min' for minutes, 'h' for hours, 'a' for Julian years. + timesteps : list of int, optional + List of timestep indices where to set external source rates. + Defaults to None, which means the external source rate is set for + all timesteps. + + """ + if self.external_source_rates is None: + if hasattr(self.operator, 'model'): + materials = self.operator.model.materials + elif hasattr(self.operator, 'materials'): + materials = self.operator.materials + self.external_source_rates = ExternalSourceRates( + self.operator, materials, len(self.timesteps)) + + if self.transfer_rates is not None and self.transfer_rates.index_transfer: + raise ValueError('Currently is not possible to set an external ' + 'source rate in combination with transfer rates ' + 'with destination matrial.') + + self.external_source_rates.set_external_source_rate( + material, composition, rate, rate_units, timesteps) - self.transfer_rates.set_transfer_rate(material, components, transfer_rate, - transfer_rate_units, destination_material) @add_params class SIIntegrator(Integrator): @@ -1047,10 +1115,10 @@ class SIIntegrator(Integrator): return inherited def integrate( - self, - output: bool = True, - path: PathLike = "depletion_results.h5" - ): + self, + output: bool = True, + path: PathLike = "depletion_results.h5" + ): """Perform the entire depletion process across all steps Parameters diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 4998a2c3d..9f234683a 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -703,7 +703,7 @@ class Chain: # Return CSC representation instead of DOK return matrix.tocsc() - def form_rr_term(self, tr_rates, mats): + def form_rr_term(self, tr_rates, current_timestep, mats): """Function to form the transfer rate term matrices. .. versionadded:: 0.14.0 @@ -712,6 +712,8 @@ class Chain: ---------- tr_rates : openmc.deplete.TransferRates Instance of openmc.deplete.TransferRates + current_timestep : int + Current timestep index mats : string or two-tuple of strings Two cases are possible: @@ -740,32 +742,74 @@ class Chain: for i, nuc in enumerate(self.nuclides): elm = re.split(r'\d+', nuc.name)[0] - # Build transfer terms matrices + # Build transfer terms (nuclide transfer only) if isinstance(mats, str): mat = mats - components = tr_rates.get_components(mat) + components = tr_rates.get_components(mat, current_timestep) + if not components: + break if elm in components: - matrix[i, i] = sum(tr_rates.get_transfer_rate(mat, elm)) + matrix[i, i] = sum( + tr_rates.get_external_rate(mat, elm, current_timestep)) elif nuc.name in components: - matrix[i, i] = sum(tr_rates.get_transfer_rate(mat, nuc.name)) + matrix[i, i] = sum( + tr_rates.get_external_rate(mat, nuc.name, current_timestep)) else: matrix[i, i] = 0.0 - #Build transfer terms matrices + + # Build transfer terms (transfer from one material into another) elif isinstance(mats, tuple): dest_mat, mat = mats - if dest_mat in tr_rates.get_destination_material(mat, elm): - dest_mat_idx = tr_rates.get_destination_material(mat, elm).index(dest_mat) - matrix[i, i] = tr_rates.get_transfer_rate(mat, elm)[dest_mat_idx] - elif dest_mat in tr_rates.get_destination_material(mat, nuc.name): - dest_mat_idx = tr_rates.get_destination_material(mat, nuc.name).index(dest_mat) - matrix[i, i] = tr_rates.get_transfer_rate(mat, nuc.name)[dest_mat_idx] + components = tr_rates.get_components(mat, current_timestep, dest_mat) + if elm in components: + matrix[i, i] = tr_rates.get_external_rate( + mat, elm, current_timestep, dest_mat)[0] + elif nuc.name in components: + matrix[i, i] = tr_rates.get_external_rate( + mat, nuc.name, current_timestep, dest_mat)[0] else: matrix[i, i] = 0.0 - #Nothing else is allowed # Return CSC instead of DOK return matrix.tocsc() + def form_ext_source_term(self, ext_source_rates, current_timestep, mat): + """Function to form the external source rate term vectors. + + .. versionadded:: 0.15.3 + + Parameters + ---------- + ext_source_rates : openmc.deplete.ExternalSourceRates + Instance of openmc.deplete.ExternalSourceRates + current_timestep : int + Current timestep index + mat : string + Material id + + Returns + ------- + scipy.sparse.csc_matrix + Sparse vector representing external source term. + + """ + if not ext_source_rates.get_components(mat, current_timestep): + return + # Use DOK as intermediate representation + n = len(self) + vector = sp.dok_matrix((n, 1)) + + for i, nuc in enumerate(self.nuclides): + # Build source term vector + if nuc.name in ext_source_rates.get_components(mat, current_timestep): + vector[i] = sum(ext_source_rates.get_external_rate( + mat, nuc.name, current_timestep)) + else: + vector[i] = 0.0 + + # Return CSC instead of DOK + return vector.tocsc() + def get_branch_ratios(self, reaction="(n,gamma)"): """Return a dictionary with reaction branching ratios diff --git a/openmc/deplete/integrators.py b/openmc/deplete/integrators.py index 50810c88a..000cb2c41 100644 --- a/openmc/deplete/integrators.py +++ b/openmc/deplete/integrators.py @@ -40,8 +40,8 @@ class PredictorIntegrator(Integrator): Time in [s] for the entire depletion interval source_rate : float Power in [W] or source rate in [neutron/sec] - _i : int or None - Iteration index. Not used + _i : int, optional + Current iteration count. Not used Returns ------- @@ -54,7 +54,7 @@ class PredictorIntegrator(Integrator): with predictor """ - proc_time, n_end = self._timed_deplete(n, rates, dt) + proc_time, n_end = self._timed_deplete(n, rates, dt, _i) return proc_time, [n_end], [] @@ -106,12 +106,12 @@ class CECMIntegrator(Integrator): Eigenvalue and reaction rates from transport simulations """ # deplete across first half of interval - time0, n_middle = self._timed_deplete(n, rates, dt / 2) + time0, n_middle = self._timed_deplete(n, rates, dt / 2, _i) res_middle = self.operator(n_middle, source_rate) # deplete across entire interval with BOS concentrations, # MOS reaction rates - time1, n_end = self._timed_deplete(n, res_middle.rates, dt) + time1, n_end = self._timed_deplete(n, res_middle.rates, dt, _i) return time0 + time1, [n_middle, n_end], [res_middle] @@ -172,26 +172,26 @@ class CF4Integrator(Integrator): """ # Step 1: deplete with matrix 1/2*A(y0) time1, n_eos1 = self._timed_deplete( - n_bos, bos_rates, dt, matrix_func=cf4_f1) + n_bos, bos_rates, dt, _i, matrix_func=cf4_f1) res1 = self.operator(n_eos1, source_rate) # Step 2: deplete with matrix 1/2*A(y1) time2, n_eos2 = self._timed_deplete( - n_bos, res1.rates, dt, matrix_func=cf4_f1) + n_bos, res1.rates, dt, _i, matrix_func=cf4_f1) res2 = self.operator(n_eos2, source_rate) # Step 3: deplete with matrix -1/2*A(y0)+A(y2) list_rates = list(zip(bos_rates, res2.rates)) time3, n_eos3 = self._timed_deplete( - n_eos1, list_rates, dt, matrix_func=cf4_f2) + n_eos1, list_rates, dt, _i, matrix_func=cf4_f2) res3 = self.operator(n_eos3, source_rate) # Step 4: deplete with two matrix exponentials list_rates = list(zip(bos_rates, res1.rates, res2.rates, res3.rates)) time4, n_inter = self._timed_deplete( - n_bos, list_rates, dt, matrix_func=cf4_f3) + n_bos, list_rates, dt, _i, matrix_func=cf4_f3) time5, n_eos5 = self._timed_deplete( - n_inter, list_rates, dt, matrix_func=cf4_f4) + n_inter, list_rates, dt, _i, matrix_func=cf4_f4) return (time1 + time2 + time3 + time4 + time5, [n_eos1, n_eos2, n_eos3, n_eos5], @@ -249,17 +249,17 @@ class CELIIntegrator(Integrator): simulation """ # deplete to end using BOS rates - proc_time, n_ce = self._timed_deplete(n_bos, rates, dt) + proc_time, n_ce = self._timed_deplete(n_bos, rates, dt, _i) res_ce = self.operator(n_ce, source_rate) # deplete using two matrix exponentials list_rates = list(zip(rates, res_ce.rates)) time_le1, n_inter = self._timed_deplete( - n_bos, list_rates, dt, matrix_func=celi_f1) + n_bos, list_rates, dt, _i, matrix_func=celi_f1) time_le2, n_end = self._timed_deplete( - n_inter, list_rates, dt, matrix_func=celi_f2) + n_inter, list_rates, dt, _i, matrix_func=celi_f2) return proc_time + time_le1 + time_le1, [n_ce, n_end], [res_ce] @@ -316,20 +316,20 @@ class EPCRK4Integrator(Integrator): """ # Step 1: deplete with matrix A(y0) / 2 - time1, n1 = self._timed_deplete(n, rates, dt, matrix_func=rk4_f1) + time1, n1 = self._timed_deplete(n, rates, dt, _i, matrix_func=rk4_f1) res1 = self.operator(n1, source_rate) # Step 2: deplete with matrix A(y1) / 2 - time2, n2 = self._timed_deplete(n, res1.rates, dt, matrix_func=rk4_f1) + time2, n2 = self._timed_deplete(n, res1.rates, dt, _i, matrix_func=rk4_f1) res2 = self.operator(n2, source_rate) # Step 3: deplete with matrix A(y2) - time3, n3 = self._timed_deplete(n, res2.rates, dt) + time3, n3 = self._timed_deplete(n, res2.rates, dt, _i) res3 = self.operator(n3, source_rate) # Step 4: deplete with matrix built from weighted rates list_rates = list(zip(rates, res1.rates, res2.rates, res3.rates)) - time4, n4 = self._timed_deplete(n, list_rates, dt, matrix_func=rk4_f4) + time4, n4 = self._timed_deplete(n, list_rates, dt, _i, matrix_func=rk4_f4) return (time1 + time2 + time3 + time4, [n1, n2, n3, n4], [res1, res2, res3]) @@ -414,9 +414,9 @@ class LEQIIntegrator(Integrator): self._prev_rates, bos_res.rates, repeat(prev_dt), repeat(dt))) time1, n_inter = self._timed_deplete( - n_bos, le_inputs, dt, matrix_func=leqi_f1) + n_bos, le_inputs, dt, i, matrix_func=leqi_f1) time2, n_eos0 = self._timed_deplete( - n_inter, le_inputs, dt, matrix_func=leqi_f2) + n_inter, le_inputs, dt, i, matrix_func=leqi_f2) res_inter = self.operator(n_eos0, source_rate) @@ -425,9 +425,9 @@ class LEQIIntegrator(Integrator): repeat(prev_dt), repeat(dt))) time3, n_inter = self._timed_deplete( - n_bos, qi_inputs, dt, matrix_func=leqi_f3) + n_bos, qi_inputs, dt, i, matrix_func=leqi_f3) time4, n_eos1 = self._timed_deplete( - n_inter, qi_inputs, dt, matrix_func=leqi_f4) + n_inter, qi_inputs, dt, i, matrix_func=leqi_f4) # store updated rates self._prev_rates = copy.deepcopy(bos_res.rates) @@ -478,7 +478,7 @@ class SICELIIntegrator(SIIntegrator): Eigenvalue and reaction rates from intermediate transport simulations """ - proc_time, n_eos = self._timed_deplete(n_bos, bos_rates, dt) + proc_time, n_eos = self._timed_deplete(n_bos, bos_rates, dt, _i) n_inter = copy.deepcopy(n_eos) # Begin iteration @@ -494,9 +494,9 @@ class SICELIIntegrator(SIIntegrator): list_rates = list(zip(bos_rates, res_bar.rates)) time1, n_inter = self._timed_deplete( - n_bos, list_rates, dt, matrix_func=celi_f1) + n_bos, list_rates, dt, _i, matrix_func=celi_f1) time2, n_inter = self._timed_deplete( - n_inter, list_rates, dt, matrix_func=celi_f2) + n_inter, list_rates, dt, _i, matrix_func=celi_f2) proc_time += time1 + time2 # end iteration @@ -560,9 +560,9 @@ class SILEQIIntegrator(SIIntegrator): inputs = list(zip(self._prev_rates, bos_rates, repeat(prev_dt), repeat(dt))) proc_time, n_inter = self._timed_deplete( - n_bos, inputs, dt, matrix_func=leqi_f1) + n_bos, inputs, dt, i, matrix_func=leqi_f1) time1, n_eos = self._timed_deplete( - n_inter, inputs, dt, matrix_func=leqi_f2) + n_inter, inputs, dt, i, matrix_func=leqi_f2) proc_time += time1 n_inter = copy.deepcopy(n_eos) @@ -580,9 +580,9 @@ class SILEQIIntegrator(SIIntegrator): inputs = list(zip(self._prev_rates, bos_rates, res_bar.rates, repeat(prev_dt), repeat(dt))) time1, n_inter = self._timed_deplete( - n_bos, inputs, dt, matrix_func=leqi_f3) + n_bos, inputs, dt, i, matrix_func=leqi_f3) time2, n_inter = self._timed_deplete( - n_inter, inputs, dt, matrix_func=leqi_f4) + n_inter, inputs, dt, i, matrix_func=leqi_f4) proc_time += time1 + time2 return proc_time, [n_eos, n_inter], [res_bar] diff --git a/openmc/deplete/pool.py b/openmc/deplete/pool.py index 27ecaa4dd..03b050af3 100644 --- a/openmc/deplete/pool.py +++ b/openmc/deplete/pool.py @@ -5,7 +5,7 @@ Provided to avoid some circular imports from itertools import repeat, starmap from multiprocessing import Pool -from scipy.sparse import bmat +from scipy.sparse import bmat, hstack, vstack, csc_matrix import numpy as np from openmc.mpi import comm @@ -40,8 +40,8 @@ def _distribute(items): return items[j:j + chunk_size] j += chunk_size -def deplete(func, chain, n, rates, dt, matrix_func=None, transfer_rates=None, - *matrix_args): +def deplete(func, chain, n, rates, dt, current_timestep=None, matrix_func=None, + transfer_rates=None, external_source_rates=None, *matrix_args): """Deplete materials using given reaction rates for a specified time Parameters @@ -58,15 +58,21 @@ def deplete(func, chain, n, rates, dt, matrix_func=None, transfer_rates=None, Reaction rates (from transport operator) dt : float Time in [s] to deplete for + current_timestep : int + Current timestep index maxtrix_func : callable, optional Function to form the depletion matrix after calling ``matrix_func(chain, rates, fission_yields)``, where ``fission_yields = {parent: {product: yield_frac}}`` Expected to return the depletion matrix required by ``func`` transfer_rates : openmc.deplete.TransferRates, Optional - Object to perform continuous reprocessing. + Transfer rates for continuous removal/feed. .. versionadded:: 0.14.0 + external_source_rates : openmc.deplete.ExternalSourceRates, Optional + External source rates for continuous removal/feed. + + .. versionadded:: 0.15.3 matrix_args: Any, optional Additional arguments passed to matrix_func @@ -93,15 +99,17 @@ def deplete(func, chain, n, rates, dt, matrix_func=None, transfer_rates=None, matrices = map(matrix_func, repeat(chain), rates, fission_yields, *matrix_args) - if transfer_rates is not None: + if (transfer_rates is not None and + current_timestep in transfer_rates.external_timesteps): # Calculate transfer rate terms as diagonal matrices transfers = map(chain.form_rr_term, repeat(transfer_rates), - transfer_rates.local_mats) + repeat(current_timestep), transfer_rates.local_mats) + # Subtract transfer rate terms from Bateman matrices matrices = [matrix - transfer for (matrix, transfer) in zip(matrices, transfers)] - if len(transfer_rates.index_transfer) > 0: + if current_timestep in transfer_rates.index_transfer: # Gather all on comm.rank 0 matrices = comm.gather(matrices) n = comm.gather(n) @@ -112,10 +120,12 @@ def deplete(func, chain, n, rates, dt, matrix_func=None, transfer_rates=None, n = [n_elm for n_mat in n for n_elm in n_mat] # Calculate transfer rate terms as diagonal matrices - transfer_pair = { - mat_pair: chain.form_rr_term(transfer_rates, mat_pair) - for mat_pair in transfer_rates.index_transfer - } + transfer_pair = {} + for mat_pair in transfer_rates.index_transfer[current_timestep]: + transfer_matrix = chain.form_rr_term(transfer_rates, + current_timestep, + mat_pair) + transfer_pair[mat_pair] = transfer_matrix # Combine all matrices together in a single matrix of matrices # to be solved in one go @@ -129,7 +139,7 @@ def deplete(func, chain, n, rates, dt, matrix_func=None, transfer_rates=None, if row == col: # Fill the diagonals with the Bateman matrices cols.append(matrices[row]) - elif mat_pair in transfer_rates.index_transfer: + elif mat_pair in transfer_rates.index_transfer[current_timestep]: # Fill the off-diagonals with the transfer pair matrices cols.append(transfer_pair[mat_pair]) else: @@ -155,6 +165,25 @@ def deplete(func, chain, n, rates, dt, matrix_func=None, transfer_rates=None, return n_result + if (external_source_rates is not None and + current_timestep in external_source_rates.external_timesteps): + # Calculate external source term vectors + sources = map(chain.form_ext_source_term, repeat(external_source_rates), + repeat(current_timestep), external_source_rates.local_mats) + + # stack vector column at the end of the matrix + matrices = [ + hstack([matrix, source]) + for matrix, source in zip(matrices, sources) + ] + + # Add a last row of zeroes to the matrices and append 1 to the last row + # of the nuclide vectors + for i, matrix in enumerate(matrices): + if not np.equal(*matrix.shape): + matrices[i] = vstack([matrix, csc_matrix([0]*matrix.shape[1])]) + n[i] = np.append(n[i], 1.0) + inputs = zip(matrices, n, repeat(dt)) if USE_MULTIPROCESSING: @@ -163,4 +192,10 @@ def deplete(func, chain, n, rates, dt, matrix_func=None, transfer_rates=None, else: n_result = list(starmap(func, inputs)) + # Remove extra value at the end of the nuclide vectors + if (external_source_rates is not None and + current_timestep in external_source_rates.external_timesteps): + external_source_rates.reformat_nuclide_vectors(n) + external_source_rates.reformat_nuclide_vectors(n_result) + return n_result diff --git a/openmc/deplete/transfer_rates.py b/openmc/deplete/transfer_rates.py index 01c9b2e35..4c28c7d15 100644 --- a/openmc/deplete/transfer_rates.py +++ b/openmc/deplete/transfer_rates.py @@ -1,31 +1,31 @@ +from collections import defaultdict from numbers import Real import re +from typing import Sequence + +import numpy as np from openmc.checkvalue import check_type, check_value from openmc import Material -from openmc.data import ELEMENT_SYMBOL +from openmc.data import ELEMENT_SYMBOL, isotopes, AVOGADRO, atomic_mass +from .results import _SECONDS_PER_MINUTE, _SECONDS_PER_HOUR, \ + _SECONDS_PER_DAY, _SECONDS_PER_JULIAN_YEAR -class TransferRates: - """Class for defining continuous removals and feeds. - Molten Salt Reactors (MSRs) benefit from continuous reprocessing, - which removes fission products and feeds fresh fuel into the system. MSRs - inspired the development of this class. +class ExternalRates: + """External rates class for defining addition terms of depletion equation. - An instance of this class can be passed directly to an instance of one of - the :class:`openmc.deplete.Integrator` classes. - - .. versionadded:: 0.14.0 + .. versionadded:: 0.15.3 Parameters ---------- operator : openmc.TransportOperator Depletion operator - model : openmc.Model - OpenMC model containing materials and geometry. If using - :class:`openmc.deplete.CoupledOperator`, the model must also contain - a :class:`opnemc.Settings` object. + materials : openmc.Materials + OpenMC materials. + number_of_timesteps : int + Total number of depletion timesteps Attributes ---------- @@ -33,22 +33,25 @@ class TransferRates: All burnable material IDs. local_mats : list of str All burnable material IDs being managed by a single process - transfer_rates : dict of str to dict - Container of transfer rates, components (elements and/or nuclides) and - destination material - index_transfer : Set of pair of str - Pair of strings needed to build final matrix (destination_material, mat) + number_of_timesteps : int + Total number of depletion timesteps + external_rates : dict of str to dict + Container of timesteps, external rates, components (elements and/or + nuclides) and optionally destination material + external_timesteps : list of int + Container of all timesteps indeces with an external rate defined. """ - def __init__(self, operator, model): + def __init__(self, operator, materials, number_of_timesteps): - self.materials = model.materials + self.materials = materials self.burnable_mats = operator.burnable_mats self.local_mats = operator.local_mats + self.number_of_timesteps = number_of_timesteps - #initialize transfer rates container dict - self.transfer_rates = {mat: {} for mat in self.burnable_mats} - self.index_transfer = set() + # initialize transfer rates container dict + self.external_rates = {mat: defaultdict(list) for mat in self.burnable_mats} + self.external_timesteps = [] def _get_material_id(self, val): """Helper method for getting material id from Material obj or name. @@ -71,7 +74,7 @@ class TransferRates: check_value('Material ID', str(val), self.burnable_mats) else: check_value('Material name', val, - [mat.name for mat in self.materials if mat.depletable]) + [mat.name for mat in self.materials if mat.depletable]) val = [mat.id for mat in self.materials if mat.name == val][0] elif isinstance(val, int): @@ -79,7 +82,13 @@ class TransferRates: return str(val) - def get_transfer_rate(self, material, component): + def get_external_rate( + self, + material: str | int | Material, + component: str, + timestep: int, + destination_material: str | int | Material | None = None + ): """Return transfer rate for given material and element. Parameters @@ -88,62 +97,114 @@ class TransferRates: Depletable material component : str Element or nuclide to get transfer rate value + timestep : int + Current timestep index + destination_material : openmc.Material or str or int, Optional + Destination material to where nuclides get fed Returns ------- - transfer_rate : list of floats - Transfer rate values + external_rate : list of floats + External rate values """ material_id = self._get_material_id(material) check_type('component', component, str) - return [i[0] for i in self.transfer_rates[material_id][component]] - - def get_destination_material(self, material, component): - """Return destination material for given material and - component, if defined. - - Parameters - ---------- - material : openmc.Material or str or int - Depletable material - component : str - Element or nuclide that gets transferred to another material. - - Returns - ------- - destination_material_id : list of str - Depletable material ID to where the element or nuclide gets - transferred - - """ - material_id = self._get_material_id(material) - check_type('component', component, str) - if component in self.transfer_rates[material_id]: - return [i[1] for i in self.transfer_rates[material_id][component]] + if destination_material is not None: + dest_mat_id = self._get_material_id(destination_material) + return [i[1] for i in self.external_rates[material_id][component] + if timestep in i[0] and dest_mat_id == i[2]] else: - return [] + return [i[1] for i in self.external_rates[material_id][component] + if timestep in i[0]] - def get_components(self, material): - """Extract removing elements and/or nuclides for a given material + def get_components(self, material, timestep, destination_material=None): + """Extract removing elements and/or nuclides for a given material at a + given timestep Parameters ---------- material : openmc.Material or str or int Depletable material + timestep : int + Current timestep index + destination_material : openmc.Material or str or int, Optional + Destination material to where nuclides get fed Returns ------- - elements : list - List of elements and nuclides where transfer rates exist + components : list + List of elements or nuclides with external rates set at a given + timestep """ material_id = self._get_material_id(material) - if material_id in self.transfer_rates: - return self.transfer_rates[material_id].keys() + if destination_material is not None: + dest_mat_id = self._get_material_id(destination_material) + else: + dest_mat_id = None + + all_components = [] + if material_id in self.external_rates: + mat_components = self.external_rates[material_id] + + for component in mat_components: + if dest_mat_id: + # check for both timestep and destination material ids + if np.isin(timestep, [val[0] for val in mat_components[component]]) and \ + np.isin(dest_mat_id, [val[2] for val in mat_components[component]]): + all_components.append(component) + else: + # check only for timesteps + if np.isin(timestep, [val[0] for val in mat_components[component]]): + all_components.append(component) + return all_components + + +class TransferRates(ExternalRates): + """Class for defining continuous removals and feeds. + + Molten Salt Reactors (MSRs) benefit from continuous reprocessing, + which removes fission products and feeds fresh fuel into the system. MSRs + inspired the development of this class. + + An instance of this class can be passed directly to an instance of one of + the :class:`openmc.deplete.Integrator` classes. + + .. versionadded:: 0.14.0 + + Parameters + ---------- + operator : openmc.TransportOperator + Depletion operator + materials : openmc.Materials + OpenMC materials. + number_of_timesteps : int + Total number of depletion timesteps + + Attributes + ---------- + burnable_mats : list of str + All burnable material IDs. + local_mats : list of str + All burnable material IDs being managed by a single process + external_rates : dict of str to dict + Container of timesteps, transfer rates, components (elements and/or + nuclides) and destination material + external_timesteps : list of int + Container of all timesteps indeces with an external rate defined. + index_transfer : Set of pair of str + Pair of strings needed to build final matrix (destination_material, mat) + """ + + def __init__(self, operator, materials, number_of_timesteps): + super().__init__(operator, materials, number_of_timesteps) + self.index_transfer = defaultdict(list) + self.chain_nuclides = [nuc.name for nuc in operator.chain.nuclides] def set_transfer_rate(self, material, components, transfer_rate, - transfer_rate_units='1/s', destination_material=None): + transfer_rate_units='1/s', timesteps=None, + destination_material=None): """Set element and/or nuclide transfer rates in a depletable material. Parameters @@ -157,11 +218,14 @@ class TransferRates: transfer_rate : float Rate at which elements and/or nuclides are transferred. A positive or negative value corresponds to a removal or feed rate, respectively. - destination_material : openmc.Material or str or int, Optional - Destination material to where nuclides get fed. transfer_rate_units : {'1/s', '1/min', '1/h', '1/d', '1/a'} Units for values specified in the transfer_rate argument. 's' for seconds, 'min' for minutes, 'h' for hours, 'a' for Julian years. + timesteps : list of int, Optional + List of timestep indeces where to set transfer rates. + Default to None means the transfer rate is set for all timesteps. + destination_material : openmc.Material or str or int, Optional + Destination material to where nuclides get fed. """ material_id = self._get_material_id(material) @@ -183,19 +247,25 @@ class TransferRates: if transfer_rate_units in ('1/s', '1/sec'): unit_conv = 1 elif transfer_rate_units in ('1/min', '1/minute'): - unit_conv = 60 + unit_conv = _SECONDS_PER_MINUTE elif transfer_rate_units in ('1/h', '1/hr', '1/hour'): - unit_conv = 60*60 + unit_conv = _SECONDS_PER_HOUR elif transfer_rate_units in ('1/d', '1/day'): - unit_conv = 24*60*60 + unit_conv = _SECONDS_PER_DAY elif transfer_rate_units in ('1/a', '1/year'): - unit_conv = 365.25*24*60*60 + unit_conv = _SECONDS_PER_JULIAN_YEAR else: - raise ValueError('Invalid transfer rate unit ' - f'"{transfer_rate_units}"') + raise ValueError(f'Invalid transfer rate unit "{transfer_rate_units}"') + + if timesteps is not None: + for timestep in timesteps: + check_value('timestep', timestep, range(self.number_of_timesteps)) + timesteps = np.array(timesteps) + else: + timesteps = np.arange(self.number_of_timesteps) for component in components: - current_components = self.transfer_rates[material_id].keys() + current_components = self.external_rates[material_id].keys() split_component = re.split(r'\d+', component) element = split_component[0] if element not in ELEMENT_SYMBOL.values(): @@ -219,11 +289,144 @@ class TransferRates: f'where element {element} already has ' 'a transfer rate.') - if component in self.transfer_rates[material_id]: - self.transfer_rates[material_id][component].append( - (transfer_rate / unit_conv, destination_material_id)) - else: - self.transfer_rates[material_id][component] = [ - (transfer_rate / unit_conv, destination_material_id)] + self.external_rates[material_id][component].append( + (timesteps, transfer_rate/unit_conv, destination_material_id)) + if destination_material_id is not None: - self.index_transfer.add((destination_material_id, material_id)) + for timestep in timesteps: + self.index_transfer[timestep].append( + (destination_material_id, material_id)) + + self.external_timesteps = np.unique(np.concatenate( + [self.external_timesteps, timesteps])) + + +class ExternalSourceRates(ExternalRates): + """Class for defining external source rates. + + An instance of this class can be passed directly to an instance of one of + the :class:`openmc.deplete.Integrator` classes. + + .. versionadded:: 0.15.3 + + Parameters + ---------- + operator : openmc.TransportOperator + Depletion operator + materials : openmc.Materials + OpenMC materials. + number_of_timesteps : int + Total number of depletion timesteps + + Attributes + ---------- + burnable_mats : list of str + All burnable material IDs. + local_mats : list of str + All burnable material IDs being managed by a single process + external_timesteps : list of int + Container of all timesteps indeces with an external rate defined. + external_rates : dict of str to dict + Container of timesteps external source rates, and components + (elements and/or nuclides) + """ + + def reformat_nuclide_vectors(self, vectors): + """Remove last element of nuclide vector that was added for handling + external source rates by the depletion solver. + + Parameters + ---------- + vectors : list of array + List of nuclides vector to reformat + + """ + for mat_index, i in enumerate(self.local_mats): + if self.external_rates[i]: + vectors[mat_index] = vectors[mat_index][:-1] + + def set_external_source_rate( + self, + material: str | int | Material, + composition: dict[str, float], + rate: float, + rate_units: str = 'g/s', + timesteps: Sequence[int] | None = None + ): + """Set element and/or nuclide composition vector external source rates + to a depletable material. + + Parameters + ---------- + material : openmc.Material or str or int + Depletable material + composition : dict of str to float + External source rate composition vector, where key can be an element + or a nuclide and value the corresponding weight percent. + rate : float + External source rate in units of mass per time. A positive or + negative value corresponds to a feed or removal rate, respectively. + units : {'g/s', 'g/min', 'g/h', 'g/d', 'g/a'} + Units for values specified in the `rate` argument. 's' for seconds, + 'min' for minutes, 'h' for hours, 'a' for Julian years. + timesteps : list of int, optional + List of timestep indices where to set external source rates. Default + to None, which means the external source rate is set for all + timesteps. + + """ + + material_id = self._get_material_id(material) + check_type('rate', rate, Real) + check_type('composition', composition, dict, str) + + if rate_units in ('g/s', 'g/sec'): + unit_conv = 1 + elif rate_units in ('g/min', 'g/minute'): + unit_conv = _SECONDS_PER_MINUTE + elif rate_units in ('g/h', 'g/hr', 'g/hour'): + unit_conv = _SECONDS_PER_HOUR + elif rate_units in ('g/d', 'g/day'): + unit_conv = _SECONDS_PER_DAY + elif rate_units in ('g/a', 'g/year'): + unit_conv = _SECONDS_PER_JULIAN_YEAR + else: + raise ValueError(f'Invalid external source rate unit "{rate_units}"') + + if timesteps is not None: + for timestep in timesteps: + check_value('timestep', timestep, range(self.number_of_timesteps)) + timesteps = np.asarray(timesteps) + else: + timesteps = np.arange(self.number_of_timesteps) + + components = composition.keys() + percents = composition.values() + norm_percents = [float(i) / sum(percents) for i in percents] + + atoms_per_nuc = {} + for component, percent in zip(components, norm_percents): + split_component = re.split(r'\d+', component) + element = split_component[0] + if element not in ELEMENT_SYMBOL.values(): + raise ValueError(f'{component} is not a valid nuclide or element.') + + if len(split_component) == 1: + if not isotopes(component): + raise ValueError(f'Cannot add element {component} ' + 'as it is not naturally abundant. 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Z%nfS`CnvhfPrM+sSz*E&MiwC79spV!9Ebn_ diff --git a/tests/regression_tests/deplete_with_transfer_rates/test.py b/tests/regression_tests/deplete_with_transfer_rates/test.py index 10d60866a..4ad009d22 100644 --- a/tests/regression_tests/deplete_with_transfer_rates/test.py +++ b/tests/regression_tests/deplete_with_transfer_rates/test.py @@ -1,8 +1,7 @@ -""" TransferRates depletion test suite """ +""" ExternalRates depletion test suite """ from pathlib import Path import shutil -import sys import numpy as np import pytest @@ -11,7 +10,7 @@ import openmc.deplete from openmc.deplete import CoupledOperator from tests.regression_tests import config, assert_reaction_rates_equal, \ - assert_atoms_equal, assert_same_mats + assert_atoms_equal @pytest.fixture @@ -44,9 +43,11 @@ def model(): settings.particles = 100 settings.inactive = 0 settings.batches = 10 + settings.seed = 1 return openmc.Model(geometry, materials, settings) + @pytest.mark.parametrize("rate, dest_mat, power, ref_result", [ (1e-5, None, 0.0, 'no_depletion_only_removal'), (-1e-5, None, 0.0, 'no_depletion_only_feed'), @@ -83,6 +84,40 @@ def test_transfer_rates(run_in_tmpdir, model, rate, dest_mat, power, ref_result) res_ref = openmc.deplete.Results(path_reference) res_test = openmc.deplete.Results(path_test) - assert_same_mats(res_ref, res_test) - assert_atoms_equal(res_ref, res_test, 1e-6) + assert_atoms_equal(res_ref, res_test) + assert_reaction_rates_equal(res_ref, res_test) + + +@pytest.mark.parametrize("rate, power, ref_result", [ + (1e-1, 0.0, 'no_depletion_with_ext_source'), + (1e-1, 174., 'depletion_with_ext_source'), +]) +def test_external_source_rates(run_in_tmpdir, model, rate, power, ref_result): + """Tests external_rates depletion class with external source rates""" + + chain_file = Path(__file__).parents[2] / 'chain_simple.xml' + + external_source_vector = {'U': 1} + + op = CoupledOperator(model, chain_file) + op.round_number = True + integrator = openmc.deplete.PredictorIntegrator( + op, [1], power, timestep_units='d') + integrator.add_external_source_rate('f', external_source_vector, rate) + integrator.integrate() + + # Get path to test and reference results + path_test = op.output_dir / 'depletion_results.h5' + path_reference = Path(__file__).with_name(f'ref_{ref_result}.h5') + + # If updating results, do so and return + if config['update']: + shutil.copyfile(str(path_test), str(path_reference)) + return + + # Load the reference/test results + res_ref = openmc.deplete.Results(path_reference) + res_test = openmc.deplete.Results(path_test) + + assert_atoms_equal(res_ref, res_test) assert_reaction_rates_equal(res_ref, res_test) diff --git a/tests/unit_tests/test_deplete_external_source_rates.py b/tests/unit_tests/test_deplete_external_source_rates.py new file mode 100644 index 000000000..a8cf9dde5 --- /dev/null +++ b/tests/unit_tests/test_deplete_external_source_rates.py @@ -0,0 +1,170 @@ +""" Tests for ExternalSourceRates class """ + +from pathlib import Path + +import pytest +import numpy as np +import re + +import openmc +from openmc.data import AVOGADRO, atomic_mass +from openmc.deplete import CoupledOperator +from openmc.deplete.transfer_rates import ExternalSourceRates +from openmc.deplete.abc import (_SECONDS_PER_MINUTE, _SECONDS_PER_HOUR, + _SECONDS_PER_DAY, _SECONDS_PER_JULIAN_YEAR) + +CHAIN_PATH = Path(__file__).parents[1] / "chain_simple.xml" + +@pytest.fixture +def model(): + openmc.reset_auto_ids() + f = openmc.Material(name="f") + f.add_element("U", 1, enrichment=4.25) + f.add_element("O", 2) + f.set_density("g/cm3", 10.4) + + w = openmc.Material(name="w") + w.add_element("O", 1) + w.add_element("H", 2) + w.set_density("g/cm3", 1.0) + w.depletable = True + + # material just to test multiple destination material + h = openmc.Material(name="h") + h.add_element("He", 1) + h.set_density("g/cm3", 1.78e-4) + + radii = [0.42, 0.45] + f.volume = np.pi * radii[0] ** 2 + w.volume = np.pi * (radii[1]**2 - radii[0]**2) + h.volume = 1 + materials = openmc.Materials([f, w, h]) + + surf_f = openmc.Sphere(r=radii[0]) + surf_w = openmc.Sphere(r=radii[1], boundary_type='vacuum') + surf_h = openmc.Sphere(x0=10, r=1, boundary_type='vacuum') + cell_f = openmc.Cell(fill=f, region=-surf_f) + cell_w = openmc.Cell(fill=w, region=+surf_f & -surf_w) + cell_h = openmc.Cell(fill=h, region=-surf_h) + geometry = openmc.Geometry([cell_f, cell_w, cell_h]) + + settings = openmc.Settings() + settings.particles = 1000 + settings.inactive = 10 + settings.batches = 50 + + return openmc.Model(geometry, materials, settings) + + +@pytest.mark.parametrize( +"case_name, external_source_vectors, external_source_rate, timesteps", [ + ('elements', [{'U': 0.9, 'Xe': 0.1}], 1, None), + ('nuclides', [{'I135': 0.1, 'Gd156': 0.3, 'Gd157': 0.6}], 1, None), + ('nuclides_elements', [{'I135': 0.01, 'Gd156': 0.1, 'Gd157': 0.01, 'U': 0.8, + 'Xe': 0.08}], 1, None), + ('elements_nuclides', [{'U': 0.78, 'Xe': 0.1, 'I135': 0.01, 'Gd156': 0.1, + 'Gd157': 0.01}], 1, None), + ('multiple_vectors', [{'U': 1.}, {'Xe': 1}], 1, None), + ('timesteps', [{'U': 0.9, 'Xe': 0.1}], 1, [1]), + ('rates_invalid_1', [{'Gb': 1.}], 1, None), + ('rates_invalid_2', [{'Pu': 1.}], 1, None) + ]) +def test_get_set(model, case_name, external_source_vectors, external_source_rate, + timesteps): + """Tests the get/set methods""" + + op = CoupledOperator(model, CHAIN_PATH) + number_of_timesteps = 2 + transfer = ExternalSourceRates(op, model.materials, number_of_timesteps) + + if timesteps is None: + timesteps = np.arange(number_of_timesteps) + + # Test by Openmc material, material name and material id + material= [m for m in model.materials if m.depletable][0] + + for material_input in [material, material.name, material.id]: + for external_source_vector in external_source_vectors: + if case_name == 'rates_invalid_1': + with pytest.raises(ValueError, match='Gb is not a valid ' + 'nuclide or element.'): + transfer.set_external_source_rate(material_input, + external_source_vector, + external_source_rate) + elif case_name == 'rates_invalid_2': + with pytest.raises(ValueError, match='Cannot add element Pu'): + transfer.set_external_source_rate(material_input, + external_source_vector, + external_source_rate) + else: + transfer.set_external_source_rate(material_input, + external_source_vector, + external_source_rate, + timesteps=timesteps) + for component, percent in external_source_vector.items(): + split_component = re.split(r'\d+', component) + if len(split_component) == 1: + for nuc, frac in openmc.data.isotopes(component): + val = external_source_rate * percent * frac * \ + AVOGADRO / atomic_mass(nuc) + assert transfer.get_external_rate( + material_input, nuc, timesteps)[0] == pytest.approx(val) + else: + val = external_source_rate * percent * AVOGADRO / atomic_mass(component) + assert transfer.get_external_rate( + material_input, component, timesteps)[0] == pytest.approx(val) + + assert np.all(transfer.external_timesteps == timesteps) + + +@pytest.mark.parametrize("units, unit_conv", [ + ('g/s', 1), + ('g/sec', 1), + ('g/min', _SECONDS_PER_MINUTE), + ('g/minute', _SECONDS_PER_MINUTE), + ('g/h', _SECONDS_PER_HOUR), + ('g/hr', _SECONDS_PER_HOUR), + ('g/hour', _SECONDS_PER_HOUR), + ('g/d', _SECONDS_PER_DAY), + ('g/day', _SECONDS_PER_DAY), + ('g/a', _SECONDS_PER_JULIAN_YEAR), + ('g/year', _SECONDS_PER_JULIAN_YEAR), + ]) +def test_units(units, unit_conv, model): + """ Units testing""" + # create external rate Xe + components = ['Xe135', 'U235'] + external_source_rate = 1.0 + number_of_timesteps = 2 + op = CoupledOperator(model, CHAIN_PATH) + transfer = ExternalSourceRates(op, model.materials, number_of_timesteps) + timesteps = np.arange(number_of_timesteps) + + for component in components: + rate = external_source_rate * unit_conv * atomic_mass(component) / AVOGADRO + transfer.set_external_source_rate('f', {component: 1}, rate, rate_units=units) + assert transfer.get_external_rate( + 'f', component, timesteps)[0] == pytest.approx(external_source_rate) + + +def test_external_source(run_in_tmpdir, model): + """Tests external source depletion class without neither reaction rates nor + decay but only external source rates""" + # create transfer rate for U + vector = {'U235': 1} + external_source = 10 # grams + op = CoupledOperator(model, CHAIN_PATH) + integrator = openmc.deplete.PredictorIntegrator( + op, [1, 1], 0.0, timestep_units = 'd') + integrator.add_external_source_rate('f', vector, external_source/(24*3600)) + integrator.integrate() + + # Get number of U238 atoms from results + results = openmc.deplete.Results('depletion_results.h5') + _, atoms = results.get_atoms(model.materials[0], "U235") + + # Ensure number of atoms equal external source + assert atoms[1] - atoms[0] == pytest.approx( + external_source * AVOGADRO / atomic_mass('U235')) + assert atoms[2] - atoms[1] == pytest.approx( + external_source * AVOGADRO / atomic_mass('U235')) diff --git a/tests/unit_tests/test_deplete_transfer_rates.py b/tests/unit_tests/test_deplete_transfer_rates.py index 140777cd6..a3228e9fb 100644 --- a/tests/unit_tests/test_deplete_transfer_rates.py +++ b/tests/unit_tests/test_deplete_transfer_rates.py @@ -16,6 +16,7 @@ CHAIN_PATH = Path(__file__).parents[1] / "chain_simple.xml" @pytest.fixture def model(): + openmc.reset_auto_ids() f = openmc.Material(name="f") f.add_element("U", 1, percent_type="ao", enrichment=4.25) f.add_element("O", 2) @@ -54,32 +55,35 @@ def model(): return openmc.Model(geometry, materials, settings) -@pytest.mark.parametrize("case_name, transfer_rates", [ - ('elements', {'U': 0.01, 'Xe': 0.1}), - ('nuclides', {'I135': 0.01, 'Gd156': 0.1, 'Gd157': 0.01}), +@pytest.mark.parametrize("case_name, transfer_rates, timesteps", [ + ('elements', {'U': 0.01, 'Xe': 0.1}, None), + ('nuclides', {'I135': 0.01, 'Gd156': 0.1, 'Gd157': 0.01}, None), ('nuclides_elements', {'I135': 0.01, 'Gd156': 0.1, 'Gd157': 0.01, 'U': 0.01, - 'Xe': 0.1}), + 'Xe': 0.1}, None), ('elements_nuclides', {'U': 0.01, 'Xe': 0.1, 'I135': 0.01, 'Gd156': 0.1, - 'Gd157': 0.01}), + 'Gd157': 0.01}, None), ('multiple_transfer', {'U': 0.01, 'Xe': 0.1, 'I135': 0.01, 'Gd156': 0.1, - 'Gd157': 0.01}), - ('rates_invalid_1', {'Gd': 0.01, 'Gd157': 0.01, 'Gd156': 0.01}), - ('rates_invalid_2', {'Gd156': 0.01, 'Gd157': 0.01, 'Gd': 0.01}), - ('rates_invalid_3', {'Gb156': 0.01}), - ('rates_invalid_4', {'Gb': 0.01}) + 'Gd157': 0.01}, None), + ('timesteps', {'U': 0.01, 'Xe': 0.1}, [1]), + ('rates_invalid_1', {'Gd': 0.01, 'Gd157': 0.01, 'Gd156': 0.01}, None), + ('rates_invalid_2', {'Gd156': 0.01, 'Gd157': 0.01, 'Gd': 0.01}, None), + ('rates_invalid_3', {'Gb156': 0.01}, None), + ('rates_invalid_4', {'Gb': 0.01}, None) ]) -def test_get_set(model, case_name, transfer_rates): +def test_get_set(model, case_name, transfer_rates, timesteps): """Tests the get/set methods""" - - openmc.reset_auto_ids() op = CoupledOperator(model, CHAIN_PATH) - transfer = TransferRates(op, model) + number_of_timesteps = 2 + transfer = TransferRates(op, model.materials, number_of_timesteps) + + if timesteps is None: + timesteps = np.arange(number_of_timesteps) # Test by Openmc material, material name and material id material, dest_material, dest_material2 = [m for m in model.materials if m.depletable] for material_input in [material, material.name, material.id]: - for dest_material_input in [dest_material, dest_material.name, + for dest_material_input in [None, dest_material, dest_material.name, dest_material.id]: if case_name == 'rates_invalid_1': with pytest.raises(ValueError, match='Cannot add transfer ' @@ -117,14 +121,21 @@ def test_get_set(model, case_name, transfer_rates): for component, transfer_rate in transfer_rates.items(): transfer.set_transfer_rate(material_input, [component], transfer_rate, + timesteps=timesteps, destination_material=\ dest_material_input) - assert transfer.get_transfer_rate( - material_input, component)[0] == transfer_rate - assert transfer.get_destination_material( - material_input, component)[0] == str(dest_material.id) - assert transfer.get_components(material_input) == \ - transfer_rates.keys() + assert transfer.get_external_rate( + material_input, component, timesteps, + dest_material_input)[0] == transfer_rate + assert np.all(transfer.external_timesteps == timesteps) + + if timesteps is not None: + for timestep in timesteps: + assert transfer.get_components(material_input, timestep, + dest_material_input) == list(transfer_rates.keys()) + else: + assert transfer.get_components(material_input, timesteps, + dest_material_input) == list(transfer_rates.keys()) if case_name == 'multiple_transfer': for dest2_material_input in [dest_material2, dest_material2.name, @@ -135,10 +146,8 @@ def test_get_set(model, case_name, transfer_rates): destination_material=\ dest2_material_input) for id, dest_mat in zip([0,1],[dest_material,dest_material2]): - assert transfer.get_transfer_rate( - material_input, component)[id] == transfer_rate - assert transfer.get_destination_material( - material_input, component)[id] == str(dest_mat.id) + assert transfer.get_external_rate( + material_input, component, timesteps)[0] == transfer_rate @pytest.mark.parametrize("transfer_rate_units, unit_conv", [ ('1/s', 1), @@ -158,13 +167,15 @@ def test_units(transfer_rate_units, unit_conv, model): # create transfer rate Xe components = ['Xe', 'U235'] transfer_rate = 1e-5 + number_of_timesteps = 2 op = CoupledOperator(model, CHAIN_PATH) - transfer = TransferRates(op, model) + transfer = TransferRates(op, model.materials, number_of_timesteps) for component in components: transfer.set_transfer_rate('f', [component], transfer_rate * unit_conv, transfer_rate_units=transfer_rate_units) - assert transfer.get_transfer_rate('f', component)[0] == transfer_rate + for timestep in range(transfer.number_of_timesteps): + assert transfer.get_external_rate('f', component, timestep)[0] == transfer_rate def test_transfer(run_in_tmpdir, model): From 757617be50acb2a92120fb06991b5491b79bf4d4 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 16 May 2025 16:55:41 +0300 Subject: [PATCH 028/373] added test for dagmc geometry plot (#3375) Co-authored-by: Paul Romano --- tests/unit_tests/dagmc/test_model.py | 1 + tests/unit_tests/dagmc/test_plot.py | 32 ++++++++++++++++++++++++++++ 2 files changed, 33 insertions(+) create mode 100644 tests/unit_tests/dagmc/test_plot.py diff --git a/tests/unit_tests/dagmc/test_model.py b/tests/unit_tests/dagmc/test_model.py index 9fdfbcebc..0de4f6092 100644 --- a/tests/unit_tests/dagmc/test_model.py +++ b/tests/unit_tests/dagmc/test_model.py @@ -4,6 +4,7 @@ import lxml.etree as ET import numpy as np import pytest import openmc +import openmc.lib from openmc.utility_funcs import change_directory pytestmark = pytest.mark.skipif( diff --git a/tests/unit_tests/dagmc/test_plot.py b/tests/unit_tests/dagmc/test_plot.py new file mode 100644 index 000000000..83f6df767 --- /dev/null +++ b/tests/unit_tests/dagmc/test_plot.py @@ -0,0 +1,32 @@ +import pytest +import openmc +import openmc.lib + + +pytestmark = pytest.mark.skipif( + not openmc.lib._dagmc_enabled(), reason="DAGMC CAD geometry is not enabled." +) + +def test_plotting_dagmc_geometry(request): + """Test plotting a DAGMC geometry with OpenMC. This is different to CSG + geometry plotting as the path to the DAGMC file needs handling.""" + + dag_universe = openmc.DAGMCUniverse(request.path.parent / 'dagmc.h5m') + csg_with_dag_inside = dag_universe.bounded_universe() + model = openmc.Model() + model.geometry = openmc.Geometry(csg_with_dag_inside) + + for mat_name in dag_universe.material_names: + material = openmc.Material(name=mat_name) + material.add_nuclide("Fe56", 1.0) + material.set_density("g/cm3", 7.0) + model.materials.append(material) + + # putting the source at the center of the bounding box of the DAGMC + model.settings.source = openmc.IndependentSource( + space=openmc.stats.Point(dag_universe.bounding_box.center) + ) + model.settings.batches = 10 + model.settings.particles = 50 + + model.plot() From a7d1ceba3f9fe5e394a49cdf10b724094f39af11 Mon Sep 17 00:00:00 2001 From: Alberto P <4104972+alberto743@users.noreply.github.com> Date: Sun, 18 May 2025 19:28:00 +0200 Subject: [PATCH 029/373] small typo - spelling of Debian (#3411) --- docs/source/usersguide/install.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/usersguide/install.rst b/docs/source/usersguide/install.rst index d294770e0..7a8cb8020 100644 --- a/docs/source/usersguide/install.rst +++ b/docs/source/usersguide/install.rst @@ -221,7 +221,7 @@ Prerequisites OpenMC's built-in plotting capabilities use the libpng library to produce compressed PNG files. In the absence of this library, OpenMC will fallback to writing PPM files, which are uncompressed and only supported by select - image viewers. libpng can be installed on Ddebian derivates with:: + image viewers. libpng can be installed on Debian derivates with:: sudo apt install libpng-dev From cb95c784b755719d9e5897bb550611eb0a8e542a Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Tue, 27 May 2025 19:04:16 +0300 Subject: [PATCH 030/373] Fix bug where the same mesh is written multiple times to settings.xml (#3418) --- openmc/settings.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/openmc/settings.py b/openmc/settings.py index 6fb36f3fc..4cacefbed 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -1626,9 +1626,12 @@ class Settings: if mesh_memo is not None and wwg.mesh.id in mesh_memo: continue - root.append(wwg.mesh.to_xml_element()) - if mesh_memo is not None: - mesh_memo.add(wwg.mesh.id) + # See if a element already exists -- if not, add it + path = f"./mesh[@id='{wwg.mesh.id}']" + if root.find(path) is None: + root.append(wwg.mesh.to_xml_element()) + if mesh_memo is not None: + mesh_memo.add(wwg.mesh.id) def _create_weight_windows_file_element(self, root): if self.weight_windows_file is not None: From ace73ab5de619d33241fcc778551c843b682ced1 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Tue, 3 Jun 2025 21:02:20 +0300 Subject: [PATCH 031/373] Fixed a bug in charged particle energy deposition. (#3416) Co-authored-by: Jonathan Shimwell Co-authored-by: Paul Romano --- docs/source/methods/energy_deposition.rst | 79 ++++++++++++++++--- include/openmc/material.h | 5 ++ src/material.cpp | 11 ++- src/tallies/tally_scoring.cpp | 67 +++++++++------- .../photon_production/results_true.dat | 8 +- tests/unit_tests/test_data_multipole.py | 4 +- tests/unit_tests/test_nuclide_heating.py | 39 +++++++++ 7 files changed, 166 insertions(+), 47 deletions(-) create mode 100644 tests/unit_tests/test_nuclide_heating.py diff --git a/docs/source/methods/energy_deposition.rst b/docs/source/methods/energy_deposition.rst index 4675aee3f..0babd7124 100644 --- a/docs/source/methods/energy_deposition.rst +++ b/docs/source/methods/energy_deposition.rst @@ -25,19 +25,36 @@ KERMA (Kinetic Energy Release in Materials) [Mack97]_ coefficients for reaction :math:`\times` cross-section (e.g., eV-barn) and can be used much like a reaction cross section for the purpose of tallying energy deposition. -KERMA coefficients can be computed using the energy-balance method with -a nuclear data processing code like NJOY, which performs the following -iteration over all reactions :math:`r` for all isotopes :math:`i` -requested +KERMA coefficients can be computed using the energy-balance method with a +nuclear data processing code like NJOY, which estimates the KERMA coefficients +using the following equation: .. math:: - k_{i, r}(E) = \left(E + Q_{i, r} - \bar{E}_{i, r, n} + k_{i, r}(E) = \left(E + Q_{i, r} - \sum\limits_x \bar{E}_{i, r, x} + \right)\sigma_{i, r}(E), + +where the summation is over each secondary particle type :math:`x`. This +equation states that the energy deposited is equal to the energy of the incident +particle plus the reaction :math:`Q` value less the energy of secondary +particles that are transported away from the reaction site. For neutron +interactions, the energy-balance KERMA coefficient is + +.. math:: + + k_{i, r}(E) = \left(E + Q_{i, r} - \sum\limits_x \bar{E}_{i, r, n} - \bar{E}_{i, r, \gamma}\right)\sigma_{i, r}(E), -removing the energy of neutral particles (neutrons and photons) that are -transported away from the reaction site :math:`\bar{E}`, and the reaction -:math:`Q` value. +where :math:`\bar{E}_{i, r, n}` is the average energy of secondary neutrons and +:math:`\bar{E}_{i, r, \gamma}` is the average energy of secondary photons. For +photon and charged particle interactions, the :math:`Q` value is zero and thus +the KERMA coefficient is + +.. math:: + :label: energy-balance-photon + + k_{i, r}(E) = \left(E - \sum\limits_x \bar{E}_{i, r, x} + \right)\sigma_{i, r}(E). ------- Fission @@ -120,7 +137,7 @@ run with :math:`N918` reflecting fission heating computed from NJOY. This modified heating data is stored as the MT=901 reaction and will be scored if ``heating-local`` is included in :attr:`openmc.Tally.scores`. -Coupled neutron-photon transport +Coupled Neutron-Photon Transport -------------------------------- Here, OpenMC instructs ``heatr`` to assume that energy from photons is not @@ -138,6 +155,50 @@ Let :math:`N301` represent the total heating number returned from this This modified heating data is stored as the MT=301 reaction and will be scored if ``heating`` is included in :attr:`openmc.Tally.scores`. +Photons and Charged Particles +----------------------------- + +In OpenMC, energy deposition from photons or charged particles is scored using +the energy balance method based on Equation :eq:`energy-balance-photon`. Special +consideration is given to electrons and positrons as described below. + ++++++++++++++++++ +Charged Particles ++++++++++++++++++ + +OpenMC tracks photons interaction by interaction so the energy deposited in each +collision is easily attributed back to the nuclide and reaction for which the +photon interacted with. Charged particles (electrons and photons) aren't tracked +in the same way. For charged particles, OpenMC assumes that all their energy +(less the energy of bremsstrahlung radiation) is deposited in the material in +which they were born. In this way it is harder to trace how much energy should +be attributed in each nuclide. + +According to the CSDA approximation (see :ref:`ttb`) the energy deposited by a +charged particle with kinetic energy :math:`T` in the :math:`i`-th element can +be calculated as: + +.. math:: + + E_{i} = \int_{0}^{R(T)} w_{i}S_{\text{col,i}} dx + +where :math:`R(T)` is the CSDA range of the charged particle, +:math:`S_{\text{col},i}` is the collision stopping power of the charged particle +in the :math:`i`-th element and :math:`w_i` is the mass fraction of the +:math:`i`-th element. According to the Bethe formula the collision stopping +power of the :math:`i`-th element is proportional to :math:`Z_i/A_i`, so the +fractional collision stopping power from the :math:`i`-th element is: + +.. math:: + + \frac{w_{i}S_{\text{col},i}(T)}{S_{\text{col}}(T)} = + \frac{\frac{w_{i}Z_{i}}{A_{i}}}{\sum_{i}\frac{w_{i}Z_{i}}{A_{i}}} = + \frac{\gamma_i Z_{i}}{\sum_{i}\gamma_i Z_{i}}. + +where :math:`\gamma_i` is the atomic fraction of the :math:`i`-th element. +Therefore, the energy deposited by charged particles should be attributed to +a given element according to its fractional charge density. + ---------- References ---------- diff --git a/include/openmc/material.h b/include/openmc/material.h index 31fab2ae2..fe587a86f 100644 --- a/include/openmc/material.h +++ b/include/openmc/material.h @@ -107,6 +107,10 @@ public: //! \return Density in [g/cm^3] double density_gpcc() const { return density_gpcc_; } + //! Get charge density in [e/b-cm] + //! \return Charge density in [e/b-cm] + double charge_density() const { return charge_density_; }; + //! Get name //! \return Material name const std::string& name() const { return name_; } @@ -177,6 +181,7 @@ public: xt::xtensor atom_density_; //!< Nuclide atom density in [atom/b-cm] double density_; //!< Total atom density in [atom/b-cm] double density_gpcc_; //!< Total atom density in [g/cm^3] + double charge_density_; //!< Total charge density in [e/b-cm] double volume_ {-1.0}; //!< Volume in [cm^3] vector p0_; //!< Indicate which nuclides are to be treated with //!< iso-in-lab scattering diff --git a/src/material.cpp b/src/material.cpp index b8846d7cb..32384ddf1 100644 --- a/src/material.cpp +++ b/src/material.cpp @@ -454,12 +454,15 @@ void Material::normalize_density() // Calculate nuclide atom densities atom_density_ *= density_; - // Calculate density in g/cm^3. + // Calculate density in [g/cm^3] and charge density in [e/b-cm] density_gpcc_ = 0.0; + charge_density_ = 0.0; for (int i = 0; i < nuclide_.size(); ++i) { int i_nuc = nuclide_[i]; double awr = settings::run_CE ? data::nuclides[i_nuc]->awr_ : 1.0; + int z = settings::run_CE ? data::nuclides[i_nuc]->Z_ : 0.0; density_gpcc_ += atom_density_(i) * awr * MASS_NEUTRON / N_AVOGADRO; + charge_density_ += atom_density_(i) * z; } } @@ -982,12 +985,15 @@ void Material::set_density(double density, const std::string& units) // Recalculate nuclide atom densities based on given density atom_density_ *= density; - // Calculate density in g/cm^3. + // Calculate density in g/cm^3 and charge density in [e/b-cm] density_gpcc_ = 0.0; + charge_density_ = 0.0; for (int i = 0; i < nuclide_.size(); ++i) { int i_nuc = nuclide_[i]; double awr = data::nuclides[i_nuc]->awr_; + int z = settings::run_CE ? data::nuclides[i_nuc]->Z_ : 0.0; density_gpcc_ += atom_density_(i) * awr * MASS_NEUTRON / N_AVOGADRO; + charge_density_ += atom_density_(i) * z; } } else if (units == "g/cm3" || units == "g/cc") { // Determine factor by which to change densities @@ -998,6 +1004,7 @@ void Material::set_density(double density, const std::string& units) density_gpcc_ = density; density_ *= f; atom_density_ *= f; + charge_density_ *= f; } else { throw std::invalid_argument { "Invalid units '" + std::string(units.data()) + "' specified."}; diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 5c6386fb4..62b002907 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -325,6 +325,39 @@ double score_neutron_heating(const Particle& p, const Tally& tally, double flux, return score; } +//! Helper function to obtain particle heating [eV] + +double score_particle_heating(const Particle& p, const Tally& tally, + double flux, int rxn_bin, int i_nuclide, double atom_density) +{ + if (p.type() == ParticleType::neutron) + return score_neutron_heating( + p, tally, flux, rxn_bin, i_nuclide, atom_density); + if (i_nuclide == -1 || i_nuclide == p.event_nuclide() || + p.event_nuclide() == -1) { + // Get the pre-collision energy of the particle. + auto E = p.E_last(); + // The energy deposited is the difference between the pre-collision + // and post-collision energy... + double score = E - p.E(); + // ...less the energy of any secondary particles since they will be + // transported individually later + score -= p.bank_second_E(); + score *= p.wgt_last(); + + // if no event_nuclide (charged particle) scale energy deposition by + // fractional charge density + if (i_nuclide != -1 && p.event_nuclide() == -1) { + const auto& mat {model::materials[p.material()]}; + int z = data::nuclides[i_nuclide]->Z_; + auto i = mat->mat_nuclide_index_[i_nuclide]; + score *= (z * mat->atom_density_[i] / mat->charge_density()); + } + return score; + } + return 0.0; +} + //! Helper function for nu-fission tallies with energyout filters. // //! In this case, we may need to score to multiple bins if there were multiple @@ -1007,23 +1040,8 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, break; case HEATING: - if (p.type() == Type::neutron) { - score = score_neutron_heating( - p, tally, flux, HEATING, i_nuclide, atom_density); - } else { - if (i_nuclide == -1 || i_nuclide == p.event_nuclide()) { - // The energy deposited is the difference between the pre-collision - // and post-collision energy... - score = E - p.E(); - // ...less the energy of any secondary particles since they will be - // transported individually later - score -= p.bank_second_E(); - - score *= p.wgt_last(); - } else { - score = 0.0; - } - } + score = score_particle_heating( + p, tally, flux, HEATING, i_nuclide, atom_density); break; default: @@ -1539,19 +1557,8 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, break; case HEATING: - if (p.type() == Type::neutron) { - score = score_neutron_heating( - p, tally, flux, HEATING, i_nuclide, atom_density); - } else { - // The energy deposited is the difference between the pre-collision and - // post-collision energy... - score = E - p.E(); - // ...less the energy of any secondary particles since they will be - // transported individually later - score -= p.bank_second_E(); - - score *= p.wgt_last(); - } + score = score_particle_heating( + p, tally, flux, HEATING, i_nuclide, atom_density); break; default: diff --git a/tests/regression_tests/photon_production/results_true.dat b/tests/regression_tests/photon_production/results_true.dat index 874e32b85..c16524689 100644 --- a/tests/regression_tests/photon_production/results_true.dat +++ b/tests/regression_tests/photon_production/results_true.dat @@ -67,8 +67,8 @@ tally 3: 0.000000E+00 0.000000E+00 0.000000E+00 -0.000000E+00 -0.000000E+00 +1.774484E+05 +3.148794E+10 0.000000E+00 0.000000E+00 0.000000E+00 @@ -79,8 +79,8 @@ tally 3: 0.000000E+00 0.000000E+00 0.000000E+00 -0.000000E+00 -0.000000E+00 +7.692488E+03 +5.917437E+07 0.000000E+00 0.000000E+00 0.000000E+00 diff --git a/tests/unit_tests/test_data_multipole.py b/tests/unit_tests/test_data_multipole.py index 4c2ba96d6..bc7136a97 100644 --- a/tests/unit_tests/test_data_multipole.py +++ b/tests/unit_tests/test_data_multipole.py @@ -52,7 +52,7 @@ def test_from_endf(): pytest.importorskip('vectfit') endf_data = os.environ['OPENMC_ENDF_DATA'] endf_file = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') - return openmc.data.WindowedMultipole.from_endf( + assert openmc.data.WindowedMultipole.from_endf( endf_file, log=True, wmp_options={"n_win": 400, "n_cf": 3}) @@ -60,5 +60,5 @@ def test_from_endf_search(): pytest.importorskip('vectfit') endf_data = os.environ['OPENMC_ENDF_DATA'] endf_file = os.path.join(endf_data, 'neutrons', 'n-095_Am_244.endf') - return openmc.data.WindowedMultipole.from_endf( + assert openmc.data.WindowedMultipole.from_endf( endf_file, log=True, wmp_options={"search": True, 'rtol':1e-2}) diff --git a/tests/unit_tests/test_nuclide_heating.py b/tests/unit_tests/test_nuclide_heating.py new file mode 100644 index 000000000..e00d57b4f --- /dev/null +++ b/tests/unit_tests/test_nuclide_heating.py @@ -0,0 +1,39 @@ +import openmc +from pytest import approx + + +def test_nuclide_heating(run_in_tmpdir): + mat = openmc.Material() + mat.add_nuclide("Li6", 0.5) + mat.add_nuclide("Li7", 0.5) + mat.set_density("g/cm3", 1.0) + + sphere = openmc.Sphere(r=20, boundary_type="reflective") + inside_sphere = openmc.Cell(fill=mat, region=-sphere) + model = openmc.Model() + model.geometry = openmc.Geometry([inside_sphere]) + + model.settings.particles = 1000 + model.settings.batches = 1 + model.settings.photon_transport = True + model.settings.electron_treatment = "ttb" + model.settings.cutoff = {"energy_photon": 1000} + model.settings.run_mode = "fixed source" + model.settings.source = openmc.IndependentSource( + energy=openmc.stats.delta_function(10.0e6), + particle="photon" + ) + + # Create two tallies, one with heating by nuclide and one with total heating + tally1 = openmc.Tally() + tally1.scores = ["heating"] + tally1.nuclides = mat.get_nuclides() + tally2 = openmc.Tally() + tally2.scores = ["heating"] + model.tallies = [tally1, tally2] + + # Run the model + model.run(apply_tally_results=True) + + # Make sure the heating results are consistent + assert tally1.mean.sum() == approx(tally2.mean.sum()) From e14bb884eb97f80fecaa3c509dce10964c10247a Mon Sep 17 00:00:00 2001 From: Lewis Gross <43077972+lewisgross1296@users.noreply.github.com> Date: Wed, 4 Jun 2025 18:40:55 -0500 Subject: [PATCH 032/373] Update _get_start_data to always grab the beginning of timestep time (#3414) Co-authored-by: Paul Wilson Co-authored-by: Paul Romano --- openmc/deplete/abc.py | 29 +++++++++++++++-- tests/unit_tests/test_deplete_continue.py | 38 +++++++++++++++++++++++ 2 files changed, 65 insertions(+), 2 deletions(-) diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index c304b8dc6..4b43dd221 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -818,10 +818,35 @@ class Integrator(ABC): rates *= source_rate / res.source_rate return bos_conc, OperatorResult(k, rates) - def _get_start_data(self): + def _get_start_data(self) -> tuple[float, int]: + """ + This function fetches the starting state of a depletion simulation in + terms of the simulation physical time at which to start and the index at + which the depletion simulation should start. When no previous results + exist, the time and index are both zero. When previous results do exist, + it returns the time corresponding to beginning the previous results last + timestep and the index as N-1 where N is the number of previous + StepResults found in the previous Results (as expected from 0-based + indexing). + + Note that the openmc.deplete.Results.time object is a list of float with + [t,t+dt] where t is the beginning of timestep time and t+dt is the end + of timestep time. If the previous results correspond to a simulation + that finished to completeion, it will contain a results in the form of + [t,t], but if a simulation doesn't finish all the given timesteps, it is + the t that is the desired start time, not t+dt. Thus, it is always safe + to take time[0]. + + Returns + ------- + start_time : float + Time at which depletion simulation should start in [s] + index : int + Index at which depletion simulation should start + """ if self.operator.prev_res is None: return 0.0, 0 - return (self.operator.prev_res[-1].time[-1], + return (self.operator.prev_res[-1].time[0], len(self.operator.prev_res) - 1) def integrate( diff --git a/tests/unit_tests/test_deplete_continue.py b/tests/unit_tests/test_deplete_continue.py index 53c4c56d2..637c9d5e4 100644 --- a/tests/unit_tests/test_deplete_continue.py +++ b/tests/unit_tests/test_deplete_continue.py @@ -4,6 +4,7 @@ These tests run in two steps: first a normal run and then a continue run using t """ import pytest +import numpy as np import openmc.deplete from tests import dummy_operator @@ -26,6 +27,43 @@ def test_continue(run_in_tmpdir): bundle.solver(operator, [1.0, 2.0, 3.0, 4.0], [1.0, 2.0, 3.0, 4.0], continue_timesteps=True).integrate() + final_res = openmc.deplete.Results(operator.output_dir / "depletion_results.h5") + + assert np.array_equal( + np.diff(final_res.get_times(time_units="s")), + [1.0, 2.0, 3.0, 4.0] + ) + + +def test_continue_continue(run_in_tmpdir): + """Test to ensure that a continue run can be continued""" + # set up the problem + bundle = dummy_operator.SCHEMES['predictor'] + operator = dummy_operator.DummyOperator() + + # initial depletion + bundle.solver(operator, [1.0, 2.0], [1.0, 2.0]).integrate() + + # set up continue run + prev_res = openmc.deplete.Results(operator.output_dir / "depletion_results.h5") + operator = dummy_operator.DummyOperator(prev_res) + + # first continue run + bundle.solver(operator, [1.0, 2.0, 3.0, 4.0], [1.0, 2.0, 3.0, 4.0], + continue_timesteps=True).integrate() + + prev_res = openmc.deplete.Results(operator.output_dir / "depletion_results.h5") + # second continue run + bundle.solver(operator, [1.0, 2.0, 3.0, 4.0, 5.0, 6.0], [1.0, 2.0, 3.0, 4.0, 5.0, 6.0], + continue_timesteps=True).integrate() + + final_res = openmc.deplete.Results(operator.output_dir / "depletion_results.h5") + + assert np.array_equal( + np.diff(final_res.get_times(time_units="s")), + [1.0, 2.0, 3.0, 4.0, 5.0, 6.0] + ) + def test_mismatched_initial_times(run_in_tmpdir): """Test to ensure that a continue run with different initial steps is properly caught""" From dadc4fe4184e66848a60a052c00d0b4cfeebb247 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 5 Jun 2025 03:07:59 +0300 Subject: [PATCH 033/373] Fix no serialization of periodic_surface_id bug (#3421) Co-authored-by: Paul Romano --- include/openmc/boundary_condition.h | 4 +++ openmc/summary.py | 12 +++++++++ src/surface.cpp | 13 +++++++++ tests/unit_tests/test_summary.py | 41 +++++++++++++++++++++++++++++ 4 files changed, 70 insertions(+) create mode 100644 tests/unit_tests/test_summary.py diff --git a/include/openmc/boundary_condition.h b/include/openmc/boundary_condition.h index cd8988162..af40131f1 100644 --- a/include/openmc/boundary_condition.h +++ b/include/openmc/boundary_condition.h @@ -111,6 +111,10 @@ public: std::string type() const override { return "periodic"; } + int i_surf() const { return i_surf_; } + + int j_surf() const { return j_surf_; } + protected: int i_surf_; int j_surf_; diff --git a/openmc/summary.py b/openmc/summary.py index 6423f8ce1..ca5cfadd7 100644 --- a/openmc/summary.py +++ b/openmc/summary.py @@ -127,11 +127,23 @@ class Summary: self._fast_materials[material.id] = material def _read_surfaces(self): + periodic_surface_ids = set() for group in self._f['geometry/surfaces'].values(): surface = openmc.Surface.from_hdf5(group) # surface may be None for DAGMC surfaces if surface: self._fast_surfaces[surface.id] = surface + if surface.boundary_type == "periodic": + periodic_surface_ids.add(surface.id) + + # Assign periodic surfaces when information is in file + for surface_id in periodic_surface_ids: + group = self._f[f'geometry/surfaces/surface {surface_id}'] + surface = self._fast_surfaces[surface_id] + if 'periodic_surface_id' in group: + periodic_surface_id = int(group['periodic_surface_id'][()]) + surface.periodic_surface = self._fast_surfaces[periodic_surface_id] + def _read_cells(self): diff --git a/src/surface.cpp b/src/surface.cpp index 0002275c3..ea19514a3 100644 --- a/src/surface.cpp +++ b/src/surface.cpp @@ -172,6 +172,19 @@ void Surface::to_hdf5(hid_t group_id) const if (bc_) { write_string(surf_group, "boundary_type", bc_->type(), false); bc_->to_hdf5(surf_group); + + // write periodic surface ID + if (bc_->type() == "periodic") { + auto pbc = dynamic_cast(bc_.get()); + Surface& surf1 {*model::surfaces[pbc->i_surf()]}; + Surface& surf2 {*model::surfaces[pbc->j_surf()]}; + + if (id_ == surf1.id_) { + write_dataset(surf_group, "periodic_surface_id", surf2.id_); + } else { + write_dataset(surf_group, "periodic_surface_id", surf1.id_); + } + } } else { write_string(surf_group, "boundary_type", "transmission", false); } diff --git a/tests/unit_tests/test_summary.py b/tests/unit_tests/test_summary.py new file mode 100644 index 000000000..315ac0ba5 --- /dev/null +++ b/tests/unit_tests/test_summary.py @@ -0,0 +1,41 @@ +import openmc + + +def test_periodic_surface_roundtrip(run_in_tmpdir): + # Create a simple model with periodic surfaces + mat = openmc.Material() + mat.add_nuclide('H1', 1.0) + mat.set_density('g/cm3', 1.0) + cyl = openmc.ZCylinder(r=1.0) + x0 = openmc.XPlane(-5.0, boundary_type='periodic') + y0 = openmc.YPlane(-5.0, boundary_type='periodic') + z0 = openmc.ZPlane(-5.0, boundary_type='periodic') + x1 = openmc.XPlane(5.0, boundary_type='periodic') + y1 = openmc.YPlane(5.0, boundary_type='periodic') + z1 = openmc.ZPlane(5.0, boundary_type='periodic') + x0.periodic_surface = x1 + y0.periodic_surface = y1 + z0.periodic_surface = z1 + cell1 = openmc.Cell(fill=mat, region=-cyl) + cell2 = openmc.Cell(fill=mat, region=+cyl & +x0 & -x1 & +y0 & -y1 & +z0 & -z1) + model = openmc.Model() + model.geometry = openmc.Geometry([cell1, cell2]) + model.settings.particles = 100 + model.settings.batches = 1 + model.settings.run_mode = 'fixed source' + model.settings.source = openmc.IndependentSource( + energy=openmc.stats.delta_function(1.0e4) + ) + + # Run model + model.run() + + # Load summary data and check periodic surfaces + summary = openmc.Summary('summary.h5') + surfs = summary.geometry.get_all_surfaces() + for s in [x0, y0, z0, x1, y1, z1]: + assert surfs[s.id].boundary_type == 'periodic' + pairs = [(x0, x1), (y0, y1), (z0, z1)] + for s0, s1 in pairs: + assert surfs[s0.id].periodic_surface == surfs[s1.id] + assert surfs[s1.id].periodic_surface == surfs[s0.id] From 4943fa363074e511cd0fa797a8d4c02af92c2443 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 5 Jun 2025 10:45:49 -0500 Subject: [PATCH 034/373] Avoid negative heating values during pair production and bremsstrahlung (#3426) Co-authored-by: GuySten --- docs/source/methods/energy_deposition.rst | 8 +++-- include/openmc/particle_data.h | 3 +- src/bremsstrahlung.cpp | 6 ++++ src/tallies/tally_scoring.cpp | 29 ++++++++++++++---- .../photon_production/results_true.dat | 28 ++++++++--------- .../results_true.dat | 16 +++++----- tests/unit_tests/test_photon_heating.py | 30 +++++++++++++++++++ 7 files changed, 88 insertions(+), 32 deletions(-) create mode 100644 tests/unit_tests/test_photon_heating.py diff --git a/docs/source/methods/energy_deposition.rst b/docs/source/methods/energy_deposition.rst index 0babd7124..c43ee64ac 100644 --- a/docs/source/methods/energy_deposition.rst +++ b/docs/source/methods/energy_deposition.rst @@ -47,15 +47,17 @@ interactions, the energy-balance KERMA coefficient is where :math:`\bar{E}_{i, r, n}` is the average energy of secondary neutrons and :math:`\bar{E}_{i, r, \gamma}` is the average energy of secondary photons. For -photon and charged particle interactions, the :math:`Q` value is zero and thus -the KERMA coefficient is +photon and charged particle interactions the KERMA coefficient is .. math:: :label: energy-balance-photon - k_{i, r}(E) = \left(E - \sum\limits_x \bar{E}_{i, r, x} + k_{i, r}(E) = \left(E + Q_{i, r} - \sum\limits_x \bar{E}_{i, r, x} \right)\sigma_{i, r}(E). +where the :math:`Q` value is zero for all interactions except for pair +production and positron annihilation. + ------- Fission ------- diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index 1570b780b..a07a99ffb 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -573,7 +573,8 @@ public: bool& fission() { return fission_; } // true if implicit fission int& event_nuclide() { return event_nuclide_; } // index of collision nuclide const int& event_nuclide() const { return event_nuclide_; } - int& event_mt() { return event_mt_; } // MT number of collision + int& event_mt() { return event_mt_; } // MT number of collision + const int& event_mt() const { return event_mt_; } int& delayed_group() { return delayed_group_; } // delayed group const int& parent_nuclide() const { return parent_nuclide_; } int& parent_nuclide() { return parent_nuclide_; } // Parent nuclide diff --git a/src/bremsstrahlung.cpp b/src/bremsstrahlung.cpp index d22d6392a..a2320e0b4 100644 --- a/src/bremsstrahlung.cpp +++ b/src/bremsstrahlung.cpp @@ -112,6 +112,12 @@ void thick_target_bremsstrahlung(Particle& p, double* E_lost) std::pow(a * (c - c_l) / (std::exp(w_l) * p_l) + 1.0, 1.0 / a); if (w > settings::energy_cutoff[photon]) { + // If the energy of the secondary photon is larger than the remaining + // energy of the primary particle, adjust it to the remaining energy + if (*E_lost + w > p.E()) { + w = p.E() - *E_lost; + } + // Create secondary photon p.create_secondary(p.wgt(), p.u(), w, ParticleType::photon); *E_lost += w; diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 62b002907..71b103cfb 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -325,6 +325,20 @@ double score_neutron_heating(const Particle& p, const Tally& tally, double flux, return score; } +//! Helper function to obtain reaction Q value for photons and charged particles +double get_reaction_q_value(const Particle& p) +{ + if (p.type() == ParticleType::photon && p.event_mt() == PAIR_PROD) { + // pair production + return -2 * MASS_ELECTRON_EV; + } else if (p.type() == ParticleType::positron) { + // positron annihilation + return 2 * MASS_ELECTRON_EV; + } else { + return 0.0; + } +} + //! Helper function to obtain particle heating [eV] double score_particle_heating(const Particle& p, const Tally& tally, @@ -335,14 +349,17 @@ double score_particle_heating(const Particle& p, const Tally& tally, p, tally, flux, rxn_bin, i_nuclide, atom_density); if (i_nuclide == -1 || i_nuclide == p.event_nuclide() || p.event_nuclide() == -1) { + // For pair production and positron annihilation, we need to account for the + // reaction Q value + double Q = get_reaction_q_value(p); + // Get the pre-collision energy of the particle. auto E = p.E_last(); - // The energy deposited is the difference between the pre-collision - // and post-collision energy... - double score = E - p.E(); - // ...less the energy of any secondary particles since they will be - // transported individually later - score -= p.bank_second_E(); + + // The energy deposited is the sum of the incident energy and the reaction + // Q-value less the energy of any outgoing particles + double score = E + Q - p.E() - p.bank_second_E(); + score *= p.wgt_last(); // if no event_nuclide (charged particle) scale energy deposition by diff --git a/tests/regression_tests/photon_production/results_true.dat b/tests/regression_tests/photon_production/results_true.dat index c16524689..413f6f0ca 100644 --- a/tests/regression_tests/photon_production/results_true.dat +++ b/tests/regression_tests/photon_production/results_true.dat @@ -55,14 +55,14 @@ tally 3: 1.846062E-07 2.297000E-01 5.276209E-02 -7.055982E+03 -4.978688E+07 +4.196651E+00 +1.761188E+01 0.000000E+00 0.000000E+00 2.297000E-01 5.276209E-02 -7.055982E+03 -4.978688E+07 +4.196651E+00 +1.761188E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -79,14 +79,14 @@ tally 3: 0.000000E+00 0.000000E+00 0.000000E+00 -7.692488E+03 -5.917437E+07 +1.474427E+04 +2.173936E+08 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -7.692488E+03 -5.917437E+07 +1.474427E+04 +2.173936E+08 0.000000E+00 0.000000E+00 tally 4: @@ -104,14 +104,14 @@ tally 4: 0.000000E+00 2.297000E-01 5.276209E-02 -7.055982E+03 -4.978688E+07 +4.196651E+00 +1.761188E+01 0.000000E+00 0.000000E+00 2.297000E-01 5.276209E-02 -7.055982E+03 -4.978688E+07 +4.196651E+00 +1.761188E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -134,7 +134,7 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.692488E+03 -5.917437E+07 +1.474427E+04 +2.173936E+08 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/photon_production_fission/results_true.dat b/tests/regression_tests/photon_production_fission/results_true.dat index cdbb1255c..b17b3621a 100644 --- a/tests/regression_tests/photon_production_fission/results_true.dat +++ b/tests/regression_tests/photon_production_fission/results_true.dat @@ -32,14 +32,14 @@ tally 2: 0.000000E+00 0.000000E+00 0.000000E+00 -2.479234E+06 -2.052367E+12 +1.675918E+05 +9.365733E+09 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.479234E+06 -2.052367E+12 +1.675918E+05 +9.365733E+09 0.000000E+00 0.000000E+00 tally 3: @@ -57,13 +57,13 @@ tally 3: 0.000000E+00 0.000000E+00 0.000000E+00 -2.479234E+06 -2.052367E+12 +1.675918E+05 +9.365733E+09 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.479234E+06 -2.052367E+12 +1.675918E+05 +9.365733E+09 0.000000E+00 0.000000E+00 diff --git a/tests/unit_tests/test_photon_heating.py b/tests/unit_tests/test_photon_heating.py new file mode 100644 index 000000000..05473f5c6 --- /dev/null +++ b/tests/unit_tests/test_photon_heating.py @@ -0,0 +1,30 @@ +import openmc + + +def test_negative_positron_heating(): + m = openmc.Material() + m.add_element('Li', 1.0) + m.set_density('g/cm3', 10.0) + + surf = openmc.Sphere(r=100.0, boundary_type='reflective') + cell = openmc.Cell(fill=m, region=-surf) + model = openmc.Model() + model.geometry = openmc.Geometry([cell]) + model.settings.run_mode = 'fixed source' + model.settings.source = openmc.IndependentSource( + space=openmc.stats.Point(), + energy=openmc.stats.Discrete([5.0e6], [1.0]), + particle='photon', + ) + model.settings.particles = 7 + model.settings.batches = 1 + model.settings.electron_treatment = 'led' + model.settings.seed = 513836 + + tally = openmc.Tally() + tally.filters = [openmc.ParticleFilter(['photon', 'electron', 'positron'])] + tally.scores = ['heating'] + model.tallies = openmc.Tallies([tally]) + model.run(apply_tally_results=True) + + assert (tally.mean >= 0.0).all(), "Negative heating detected" From 67aa0def9deabae1cc012214d5b96367c5743dcf Mon Sep 17 00:00:00 2001 From: John Tramm Date: Fri, 6 Jun 2025 14:51:39 -0500 Subject: [PATCH 035/373] Random Ray External Source Plotting Fix (#3430) --- src/random_ray/flat_source_domain.cpp | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index cd073f350..367c63af4 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -919,10 +919,17 @@ void FlatSourceDomain::output_to_vtk() const std::fprintf(plot, "LOOKUP_TABLE default\n"); for (int i = 0; i < Nx * Ny * Nz; i++) { int64_t fsr = voxel_indices[i]; + int mat = source_regions_.material(fsr); float total_external = 0.0f; if (fsr >= 0) { for (int g = 0; g < negroups_; g++) { - total_external += source_regions_.external_source(fsr, g); + // External sources are already divided by sigma_t, so we need to + // multiply it back to get the true external source. + double sigma_t = 1.0; + if (mat != MATERIAL_VOID) { + sigma_t = sigma_t_[mat * negroups_ + g]; + } + total_external += source_regions_.external_source(fsr, g) * sigma_t; } } total_external = convert_to_big_endian(total_external); From 7fda3eb84695f6b147705e3b0fd4a65a49e0735b Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 6 Jun 2025 16:30:50 -0500 Subject: [PATCH 036/373] Implement a new MeshMaterialFilter (#3406) Co-authored-by: Jonathan Shimwell Co-authored-by: Patrick Shriwise --- CMakeLists.txt | 1 + docs/source/pythonapi/base.rst | 1 + include/openmc/tallies/filter.h | 1 + include/openmc/tallies/filter_mesh.h | 6 +- include/openmc/tallies/filter_meshmaterial.h | 114 +++++++++++ openmc/deplete/microxs.py | 9 +- openmc/filter.py | 190 ++++++++++++++++++- openmc/lib/filter.py | 20 +- openmc/tallies.py | 2 +- src/tallies/filter.cpp | 3 + src/tallies/filter_meshmaterial.cpp | 185 ++++++++++++++++++ tests/unit_tests/test_filter_meshmaterial.py | 65 +++++++ tests/unit_tests/test_filters.py | 33 ++++ 13 files changed, 614 insertions(+), 16 deletions(-) create mode 100644 include/openmc/tallies/filter_meshmaterial.h create mode 100644 src/tallies/filter_meshmaterial.cpp create mode 100644 tests/unit_tests/test_filter_meshmaterial.py diff --git a/CMakeLists.txt b/CMakeLists.txt index 4dff35418..6665682dd 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -414,6 +414,7 @@ list(APPEND libopenmc_SOURCES src/tallies/filter_materialfrom.cpp src/tallies/filter_mesh.cpp src/tallies/filter_meshborn.cpp + src/tallies/filter_meshmaterial.cpp src/tallies/filter_meshsurface.cpp src/tallies/filter_mu.cpp src/tallies/filter_musurface.cpp diff --git a/docs/source/pythonapi/base.rst b/docs/source/pythonapi/base.rst index 1d8a93d47..d0e7d2439 100644 --- a/docs/source/pythonapi/base.rst +++ b/docs/source/pythonapi/base.rst @@ -129,6 +129,7 @@ Constructing Tallies openmc.SurfaceFilter openmc.MeshFilter openmc.MeshBornFilter + openmc.MeshMaterialFilter openmc.MeshSurfaceFilter openmc.EnergyFilter openmc.EnergyoutFilter diff --git a/include/openmc/tallies/filter.h b/include/openmc/tallies/filter.h index ee635b183..65098597a 100644 --- a/include/openmc/tallies/filter.h +++ b/include/openmc/tallies/filter.h @@ -33,6 +33,7 @@ enum class FilterType { MATERIALFROM, MESH, MESHBORN, + MESH_MATERIAL, MESH_SURFACE, MU, MUSURFACE, diff --git a/include/openmc/tallies/filter_mesh.h b/include/openmc/tallies/filter_mesh.h index 2f48b6d4d..4c9460d2e 100644 --- a/include/openmc/tallies/filter_mesh.h +++ b/include/openmc/tallies/filter_mesh.h @@ -9,9 +9,9 @@ namespace openmc { //============================================================================== -//! Indexes the location of particle events to a regular mesh. For tracklength -//! tallies, it will produce multiple valid bins and the bin weight will -//! correspond to the fraction of the track length that lies in that bin. +//! Indexes the location of particle events to a mesh. For tracklength tallies, +//! it will produce multiple valid bins and the bin weight will correspond to +//! the fraction of the track length that lies in that bin. //============================================================================== class MeshFilter : public Filter { diff --git a/include/openmc/tallies/filter_meshmaterial.h b/include/openmc/tallies/filter_meshmaterial.h new file mode 100644 index 000000000..42a4edcf0 --- /dev/null +++ b/include/openmc/tallies/filter_meshmaterial.h @@ -0,0 +1,114 @@ +#ifndef OPENMC_TALLIES_FILTER_MESHMATERIAL_H +#define OPENMC_TALLIES_FILTER_MESHMATERIAL_H + +#include +#include +#include +#include + +#include "openmc/position.h" +#include "openmc/random_ray/source_region.h" +#include "openmc/span.h" +#include "openmc/tallies/filter.h" +#include "openmc/vector.h" + +namespace openmc { + +//============================================================================== +//! Helper structs that define a combination of a mesh element index and a +//! material index and a functor for hashing to place in an unordered_map +//============================================================================== + +struct ElementMat { + //! Check for equality + bool operator==(const ElementMat& other) const + { + return index_element == other.index_element && index_mat == other.index_mat; + } + + int32_t index_element; + int32_t index_mat; +}; + +struct ElementMatHash { + std::size_t operator()(const ElementMat& k) const + { + size_t seed = 0; + hash_combine(seed, k.index_element); + hash_combine(seed, k.index_mat); + return seed; + } +}; + +//============================================================================== +//! Indexes the location of particle events to combinations of mesh element +//! index and material. For tracklength tallies, it will produce multiple valid +//! bins and the bin weight will correspond to the fraction of the track length +//! that lies in that bin. +//============================================================================== + +class MeshMaterialFilter : public Filter { +public: + //---------------------------------------------------------------------------- + // Constructors, destructors + + ~MeshMaterialFilter() = default; + + //---------------------------------------------------------------------------- + // Methods + + std::string type_str() const override { return "meshmaterial"; } + FilterType type() const override { return FilterType::MESH_MATERIAL; } + + void from_xml(pugi::xml_node node) override; + + void get_all_bins(const Particle& p, TallyEstimator estimator, + FilterMatch& match) const override; + + void to_statepoint(hid_t filter_group) const override; + + std::string text_label(int bin) const override; + + //---------------------------------------------------------------------------- + // Accessors + + int32_t mesh() const { return mesh_; } + + void set_mesh(int32_t mesh); + + //! Set the bins based on a flat vector of alternating element index and + //! material IDs + void set_bins(span bins); + + //! Set the bins based on a vector of (element, material index) pairs + void set_bins(vector&& bins); + + virtual void set_translation(const Position& translation); + + virtual void set_translation(const double translation[3]); + + virtual const Position& translation() const { return translation_; } + + virtual bool translated() const { return translated_; } + +private: + //---------------------------------------------------------------------------- + // Data members + + int32_t mesh_; //!< Index of the mesh + bool translated_ {false}; //!< Whether or not the filter is translated + Position translation_ {0.0, 0.0, 0.0}; //!< Filter translation + + //! The indices of the mesh element-material combinations binned by this + //! filter. + vector bins_; + + //! The set of materials used in this filter + std::unordered_set materials_; + + //! A map from mesh element-material indices to filter bin indices. + std::unordered_map map_; +}; + +} // namespace openmc +#endif // OPENMC_TALLIES_FILTER_MESHMATERIAL_H diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index bbe9b2a43..686d3bc38 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -56,8 +56,8 @@ def get_microxs_and_flux( ---------- model : openmc.Model OpenMC model object. Must contain geometry, materials, and settings. - domains : list of openmc.Material or openmc.Cell or openmc.Universe, or openmc.MeshBase - Domains in which to tally reaction rates. + domains : list of openmc.Material or openmc.Cell or openmc.Universe, or openmc.MeshBase, or openmc.Filter + Domains in which to tally reaction rates, or a spatial tally filter. nuclides : list of str Nuclides to get cross sections for. If not specified, all burnable nuclides from the depletion chain file are used. @@ -103,7 +103,10 @@ def get_microxs_and_flux( energy_filter = openmc.EnergyFilter.from_group_structure(energies) else: energy_filter = openmc.EnergyFilter(energies) - if isinstance(domains, openmc.MeshBase): + + if isinstance(domains, openmc.Filter): + domain_filter = domains + elif isinstance(domains, openmc.MeshBase): domain_filter = openmc.MeshFilter(domains) elif isinstance(domains[0], openmc.Material): domain_filter = openmc.MaterialFilter(domains) diff --git a/openmc/filter.py b/openmc/filter.py index 4d37f1055..f29c54085 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -25,7 +25,8 @@ _FILTER_TYPES = ( 'energyout', 'mu', 'musurface', 'polar', 'azimuthal', 'distribcell', 'delayedgroup', 'energyfunction', 'cellfrom', 'materialfrom', 'legendre', 'spatiallegendre', 'sphericalharmonics', 'zernike', 'zernikeradial', 'particle', 'cellinstance', - 'collision', 'time', 'parentnuclide', 'weight' + 'collision', 'time', 'parentnuclide', 'weight', 'meshborn', 'meshsurface', + 'meshmaterial', ) _CURRENT_NAMES = ( @@ -900,8 +901,6 @@ class MeshFilter(Filter): @property def shape(self): - if isinstance(self, MeshSurfaceFilter): - return (self.num_bins,) return self.mesh.dimension @property @@ -992,8 +991,11 @@ class MeshFilter(Filter): XML element containing filter data """ - element = super().to_xml_element() - element[0].text = str(self.mesh.id) + element = ET.Element('filter') + element.set('id', str(self.id)) + element.set('type', self.short_name.lower()) + subelement = ET.SubElement(element, 'bins') + subelement.text = str(self.mesh.id) if self.translation is not None: element.set('translation', ' '.join(map(str, self.translation))) return element @@ -1039,6 +1041,181 @@ class MeshBornFilter(MeshFilter): """ +class MeshMaterialFilter(MeshFilter): + """Filter events by combinations of mesh elements and materials. + + .. versionadded:: 0.15.3 + + Parameters + ---------- + mesh : openmc.MeshBase + The mesh object that events will be tallied onto + bins : iterable of 2-tuples or numpy.ndarray + Combinations of (mesh element, material) to tally, given as 2-tuples. + The first value in the tuple represents the index of the mesh element, + and the second value indicates the material (either a + :class:`openmc.Material` instance of the ID). + filter_id : int + Unique identifier for the filter + + """ + def __init__(self, mesh: openmc.MeshBase, bins, filter_id=None): + self.mesh = mesh + self.bins = bins + self.id = filter_id + self._translation = None + + @classmethod + def from_volumes(cls, mesh: openmc.MeshBase, volumes: openmc.MeshMaterialVolumes): + """Construct a MeshMaterialFilter from a MeshMaterialVolumes object. + + Parameters + ---------- + mesh : openmc.MeshBase + The mesh object that events will be tallied onto + volumes : openmc.MeshMaterialVolumes + The mesh material volumes to use for the filter + + Returns + ------- + MeshMaterialFilter + A new MeshMaterialFilter instance + + """ + bins = list(zip(*np.where(volumes._materials > -1))) + return cls(mesh, bins) + + def __hash__(self): + data = (type(self).__name__, self.mesh.id, tuple(self.bins.ravel())) + return hash(data) + + def __repr__(self): + string = type(self).__name__ + '\n' + string += '{: <16}=\t{}\n'.format('\tID', self.id) + string += '{: <16}=\t{}\n'.format('\tMesh ID', self.mesh.id) + string += '{: <16}=\n{}\n'.format('\tBins', self.bins) + string += '{: <16}=\t{}\n'.format('\tTranslation', self.translation) + return string + + @property + def shape(self): + return (self.num_bins,) + + @property + def mesh(self): + return self._mesh + + @mesh.setter + def mesh(self, mesh): + cv.check_type('filter mesh', mesh, openmc.MeshBase) + self._mesh = mesh + + @Filter.bins.setter + def bins(self, bins): + pairs = np.empty((len(bins), 2), dtype=int) + for i, (elem, mat) in enumerate(bins): + cv.check_type('element', elem, Integral) + cv.check_type('material', mat, (Integral, openmc.Material)) + pairs[i, 0] = elem + pairs[i, 1] = mat if isinstance(mat, Integral) else mat.id + self._bins = pairs + + def to_xml_element(self): + """Return XML element representing the filter. + + Returns + ------- + element : lxml.etree._Element + XML element containing filter data + + """ + element = ET.Element('filter') + element.set('id', str(self.id)) + element.set('type', self.short_name.lower()) + element.set('mesh', str(self.mesh.id)) + + if self.translation is not None: + element.set('translation', ' '.join(map(str, self.translation))) + + subelement = ET.SubElement(element, 'bins') + subelement.text = ' '.join(str(i) for i in self.bins.ravel()) + + return element + + @classmethod + def from_xml_element(cls, elem: ET.Element, **kwargs) -> MeshMaterialFilter: + filter_id = int(elem.get('id')) + mesh_id = int(elem.get('mesh')) + mesh_obj = kwargs['meshes'][mesh_id] + bins = [int(x) for x in get_text(elem, 'bins').split()] + bins = list(zip(bins[::2], bins[1::2])) + out = cls(mesh_obj, bins, filter_id=filter_id) + + translation = elem.get('translation') + if translation: + out.translation = [float(x) for x in translation.split()] + return out + + @classmethod + def from_hdf5(cls, group, **kwargs): + if group['type'][()].decode() != cls.short_name.lower(): + raise ValueError("Expected HDF5 data for filter type '" + + cls.short_name.lower() + "' but got '" + + group['type'][()].decode() + " instead") + + if 'meshes' not in kwargs: + raise ValueError(cls.__name__ + " requires a 'meshes' keyword " + "argument.") + + mesh_id = group['mesh'][()] + mesh_obj = kwargs['meshes'][mesh_id] + bins = group['bins'][()] + filter_id = int(group.name.split('/')[-1].lstrip('filter ')) + out = cls(mesh_obj, bins, filter_id=filter_id) + + translation = group.get('translation') + if translation: + out.translation = translation[()] + + return out + + def get_pandas_dataframe(self, data_size, stride, **kwargs): + """Builds a Pandas DataFrame for the Filter's bins. + + This method constructs a Pandas DataFrame object for the filter with + columns annotated by filter bin information. This is a helper method for + :meth:`Tally.get_pandas_dataframe`. + + Parameters + ---------- + data_size : int + The total number of bins in the tally corresponding to this filter + stride : int + Stride in memory for the filter + + Returns + ------- + pandas.DataFrame + A Pandas DataFrame with a multi-index column for the cell instance. + The number of rows in the DataFrame is the same as the total number + of bins in the corresponding tally, with the filter bin appropriately + tiled to map to the corresponding tally bins. + + See also + -------- + Tally.get_pandas_dataframe(), CrossFilter.get_pandas_dataframe() + + """ + # Repeat and tile bins as necessary to account for other filters. + bins = np.repeat(self.bins, stride, axis=0) + tile_factor = data_size // len(bins) + bins = np.tile(bins, (tile_factor, 1)) + + columns = pd.MultiIndex.from_product([[self.short_name.lower()], + ['element', 'material']]) + return pd.DataFrame(bins, columns=columns) + + class MeshSurfaceFilter(MeshFilter): """Filter events by surface crossings on a mesh. @@ -1065,6 +1242,9 @@ class MeshSurfaceFilter(MeshFilter): The number of filter bins """ + @property + def shape(self): + return (self.num_bins,) @MeshFilter.mesh.setter def mesh(self, mesh): diff --git a/openmc/lib/filter.py b/openmc/lib/filter.py index 3a76b52a1..55b681d89 100644 --- a/openmc/lib/filter.py +++ b/openmc/lib/filter.py @@ -21,10 +21,10 @@ __all__ = [ 'CellInstanceFilter', 'CollisionFilter', 'DistribcellFilter', 'DelayedGroupFilter', 'EnergyFilter', 'EnergyoutFilter', 'EnergyFunctionFilter', 'LegendreFilter', 'MaterialFilter', 'MaterialFromFilter', 'MeshFilter', 'MeshBornFilter', - 'MeshSurfaceFilter', 'MuFilter', 'MuSurfaceFilter', 'ParentNuclideFilter', - 'ParticleFilter', 'PolarFilter', 'SphericalHarmonicsFilter', - 'SpatialLegendreFilter', 'SurfaceFilter', 'UniverseFilter', 'ZernikeFilter', - 'ZernikeRadialFilter', 'filters' + 'MeshMaterialFilter', 'MeshSurfaceFilter', 'MuFilter', 'MuSurfaceFilter', + 'ParentNuclideFilter', 'ParticleFilter', 'PolarFilter', 'SphericalHarmonicsFilter', + 'SpatialLegendreFilter', 'SurfaceFilter', 'TimeFilter', 'UniverseFilter', + 'WeightFilter', 'ZernikeFilter', 'ZernikeRadialFilter', 'filters' ] # Tally functions @@ -480,6 +480,10 @@ class MeshBornFilter(Filter): _dll.openmc_meshborn_filter_set_translation(self._index, (c_double*3)(*translation)) +class MeshMaterialFilter(Filter): + filter_type = 'meshmaterial' + + class MeshSurfaceFilter(Filter): """MeshSurface filter stored internally. @@ -606,6 +610,10 @@ class SurfaceFilter(Filter): filter_type = 'surface' +class TimeFilter(Filter): + filter_type = 'time' + + class UniverseFilter(Filter): filter_type = 'universe' @@ -643,6 +651,7 @@ _FILTER_TYPE_MAP = { 'cellborn': CellbornFilter, 'cellfrom': CellfromFilter, 'cellinstance': CellInstanceFilter, + 'collision': CollisionFilter, 'delayedgroup': DelayedGroupFilter, 'distribcell': DistribcellFilter, 'energy': EnergyFilter, @@ -653,6 +662,7 @@ _FILTER_TYPE_MAP = { 'materialfrom': MaterialFromFilter, 'mesh': MeshFilter, 'meshborn': MeshBornFilter, + 'meshmaterial': MeshMaterialFilter, 'meshsurface': MeshSurfaceFilter, 'mu': MuFilter, 'musurface': MuSurfaceFilter, @@ -662,7 +672,9 @@ _FILTER_TYPE_MAP = { 'sphericalharmonics': SphericalHarmonicsFilter, 'spatiallegendre': SpatialLegendreFilter, 'surface': SurfaceFilter, + 'time': TimeFilter, 'universe': UniverseFilter, + 'weight': WeightFilter, 'zernike': ZernikeFilter, 'zernikeradial': ZernikeRadialFilter } diff --git a/openmc/tallies.py b/openmc/tallies.py index e990a95f7..06de0205c 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -1575,7 +1575,7 @@ class Tally(IDManagerMixin): for i, f in enumerate(self.filters): if expand_dims: # Mesh filter indices are backwards so we need to flip them - if isinstance(f, openmc.MeshFilter): + if type(f) in {openmc.MeshFilter, openmc.MeshBornFilter}: fshape = f.shape[::-1] new_shape += fshape idx0, idx1 = i, i + len(fshape) - 1 diff --git a/src/tallies/filter.cpp b/src/tallies/filter.cpp index 17e57a987..79817981d 100644 --- a/src/tallies/filter.cpp +++ b/src/tallies/filter.cpp @@ -25,6 +25,7 @@ #include "openmc/tallies/filter_materialfrom.h" #include "openmc/tallies/filter_mesh.h" #include "openmc/tallies/filter_meshborn.h" +#include "openmc/tallies/filter_meshmaterial.h" #include "openmc/tallies/filter_meshsurface.h" #include "openmc/tallies/filter_mu.h" #include "openmc/tallies/filter_musurface.h" @@ -133,6 +134,8 @@ Filter* Filter::create(const std::string& type, int32_t id) return Filter::create(id); } else if (type == "meshborn") { return Filter::create(id); + } else if (type == "meshmaterial") { + return Filter::create(id); } else if (type == "meshsurface") { return Filter::create(id); } else if (type == "mu") { diff --git a/src/tallies/filter_meshmaterial.cpp b/src/tallies/filter_meshmaterial.cpp new file mode 100644 index 000000000..6e1f30380 --- /dev/null +++ b/src/tallies/filter_meshmaterial.cpp @@ -0,0 +1,185 @@ +#include "openmc/tallies/filter_meshmaterial.h" + +#include // for move + +#include + +#include "openmc/capi.h" +#include "openmc/constants.h" +#include "openmc/container_util.h" +#include "openmc/error.h" +#include "openmc/material.h" +#include "openmc/mesh.h" +#include "openmc/xml_interface.h" + +namespace openmc { + +void MeshMaterialFilter::from_xml(pugi::xml_node node) +{ + // Get mesh ID + auto mesh = get_node_array(node, "mesh"); + if (mesh.size() != 1) { + fatal_error( + "Only one mesh can be specified per " + type_str() + " mesh filter."); + } + + auto id = mesh[0]; + auto search = model::mesh_map.find(id); + if (search == model::mesh_map.end()) { + fatal_error( + fmt::format("Could not find mesh {} specified on tally filter.", id)); + } + set_mesh(search->second); + + // Get pairs of (element index, material) and set the bins + auto bins = get_node_array(node, "bins"); + this->set_bins(bins); + + if (check_for_node(node, "translation")) { + set_translation(get_node_array(node, "translation")); + } +} + +void MeshMaterialFilter::set_bins(span bins) +{ + if (bins.size() % 2 != 0) { + fatal_error( + fmt::format("Size of mesh material bins is not even: {}", bins.size())); + } + + // Create a vector of ElementMat pairs from the flat vector of bins + vector element_mats; + for (int64_t i = 0; i < bins.size() / 2; ++i) { + int32_t element = bins[2 * i]; + int32_t mat_id = bins[2 * i + 1]; + auto search = model::material_map.find(mat_id); + if (search == model::material_map.end()) { + fatal_error(fmt::format( + "Could not find material {} specified on tally filter.", mat_id)); + } + int32_t mat_index = search->second; + element_mats.push_back({element, mat_index}); + } + + this->set_bins(std::move(element_mats)); +} + +void MeshMaterialFilter::set_bins(vector&& bins) +{ + // Swap internal bins_ with the provided vector to avoid copying + bins_.swap(bins); + + // Clear and update the mapping and vector of materials + materials_.clear(); + map_.clear(); + for (std::size_t i = 0; i < bins_.size(); ++i) { + const auto& x = bins_[i]; + assert(x.index_mat >= 0); + assert(x.index_mat < model::materials.size()); + materials_.insert(x.index_mat); + map_[x] = i; + } + + n_bins_ = bins_.size(); +} + +void MeshMaterialFilter::set_mesh(int32_t mesh) +{ + // perform any additional perparation for mesh tallies here + mesh_ = mesh; + model::meshes[mesh_]->prepare_for_point_location(); +} + +void MeshMaterialFilter::set_translation(const Position& translation) +{ + translated_ = true; + translation_ = translation; +} + +void MeshMaterialFilter::set_translation(const double translation[3]) +{ + this->set_translation({translation[0], translation[1], translation[2]}); +} + +void MeshMaterialFilter::get_all_bins( + const Particle& p, TallyEstimator estimator, FilterMatch& match) const +{ + // If current material is not in any bins, don't bother checking + if (!contains(materials_, p.material())) { + return; + } + + Position last_r = p.r_last(); + Position r = p.r(); + Position u = p.u(); + + // apply translation if present + if (translated_) { + last_r -= translation(); + r -= translation(); + } + + if (estimator != TallyEstimator::TRACKLENGTH) { + int32_t index_element = model::meshes[mesh_]->get_bin(r); + if (index_element >= 0) { + auto search = map_.find({index_element, p.material()}); + if (search != map_.end()) { + match.bins_.push_back(search->second); + match.weights_.push_back(1.0); + } + } + } else { + // First determine which elements the particle crosses (may or may not + // actually match bins so we have to adjust bins_/weight_ after) + int32_t n_start = match.bins_.size(); + model::meshes[mesh_]->bins_crossed( + last_r, r, u, match.bins_, match.weights_); + int32_t n_end = match.bins_.size(); + + // Go through bins and weights and check which ones are actually a match + // based on the (element, material) pair. For matches, overwrite the bin. + int i = 0; + for (int j = n_start; j < n_end; ++j) { + int32_t index_element = match.bins_[j]; + double weight = match.weights_[j]; + auto search = map_.find({index_element, p.material()}); + if (search != map_.end()) { + match.bins_[n_start + i] = search->second; + match.weights_[n_start + i] = weight; + ++i; + } + } + + // Resize the vectors to remove the unmatched bins + match.bins_.resize(n_start + i); + } +} + +void MeshMaterialFilter::to_statepoint(hid_t filter_group) const +{ + Filter::to_statepoint(filter_group); + write_dataset(filter_group, "mesh", model::meshes[mesh_]->id_); + + size_t n = bins_.size(); + xt::xtensor data({n, 2}); + for (int64_t i = 0; i < n; ++i) { + const auto& x = bins_[i]; + data(i, 0) = x.index_element; + data(i, 1) = model::materials[x.index_mat]->id_; + } + write_dataset(filter_group, "bins", data); + + if (translated_) { + write_dataset(filter_group, "translation", translation_); + } +} + +std::string MeshMaterialFilter::text_label(int bin) const +{ + auto& x = bins_[bin]; + auto& mesh = *model::meshes.at(mesh_); + return fmt::format("Mesh {}, {}, Material {}", mesh.id(), + mesh.bin_label(x.index_element), model::materials[x.index_mat]->id_); +} + +} // namespace openmc diff --git a/tests/unit_tests/test_filter_meshmaterial.py b/tests/unit_tests/test_filter_meshmaterial.py new file mode 100644 index 000000000..120533209 --- /dev/null +++ b/tests/unit_tests/test_filter_meshmaterial.py @@ -0,0 +1,65 @@ +import numpy as np +import openmc +from pytest import approx + + +def test_filter_mesh_material(run_in_tmpdir): + # Create four identical materials + openmc.reset_auto_ids() + materials = [] + for i in range(4): + mat = openmc.Material() + mat.add_nuclide('Fe56', 1.0) + materials.append(mat) + + # Create a slab model with four cells + z_values = [-10., -5., 0., 5., 10.] + planes = [openmc.ZPlane(z) for z in z_values] + planes[0].boundary_type = 'vacuum' + planes[-1].boundary_type = 'vacuum' + regions = [+left & -right for left, right in zip(planes[:-1], planes[1:])] + cells = [openmc.Cell(fill=m, region=r) for r, m in zip(regions, materials)] + model = openmc.Model() + model.geometry = openmc.Geometry(cells) + model.settings.particles = 1_000 + model.settings.batches = 5 + model.settings.run_mode = 'fixed source' + + # Create a mesh that does not align with all planar surfaces + mesh = openmc.RegularMesh() + mesh.lower_left = (-1., -1., -10.) + mesh.upper_right = (1., 1., 10.) + mesh.dimension = (1, 1, 5) + + # Determine material volumes in each mesh element and use result to create a + # MeshMaterialFilter with corresponding bins + vols = mesh.material_volumes(model) + mmf = openmc.MeshMaterialFilter.from_volumes(mesh, vols) + expected_bins = [(0, 1), (1, 1), (1, 2), (2, 2), (2, 3), (3, 3), (3, 4), (4, 4)] + np.testing.assert_equal(mmf.bins, expected_bins) + + # Create two tallies, one with a mesh filter and one with mesh-material + mesh_tally = openmc.Tally() + mesh_tally.filters = [openmc.MeshFilter(mesh)] + mesh_tally.scores = ['flux'] + mesh_material_tally = openmc.Tally() + mesh_material_tally.filters = [mmf] + mesh_material_tally.scores = ['flux'] + model.tallies = [mesh_tally, mesh_material_tally] + + # Run model to get results on the two tallies + model.run(apply_tally_results=True) + + # The sum of the flux in each mesh-material combination within a single mesh + # element should be equal to the flux in that mesh element + mesh_mean = mesh_tally.mean.ravel() + meshmat_mean = mesh_material_tally.mean.ravel() + assert mesh_mean[0] == approx(meshmat_mean[0]) + assert mesh_mean[1] == approx(meshmat_mean[1] + meshmat_mean[2]) + assert mesh_mean[2] == approx(meshmat_mean[3] + meshmat_mean[4]) + assert mesh_mean[3] == approx(meshmat_mean[5] + meshmat_mean[6]) + assert mesh_mean[4] == approx(meshmat_mean[7]) + assert mesh_tally.mean.sum() == approx(mesh_material_tally.mean.sum()) + + # Make sure get_pandas_dataframe method works + mesh_material_tally.get_pandas_dataframe() diff --git a/tests/unit_tests/test_filters.py b/tests/unit_tests/test_filters.py index 60a60e3f5..8c56a310e 100644 --- a/tests/unit_tests/test_filters.py +++ b/tests/unit_tests/test_filters.py @@ -333,3 +333,36 @@ def test_weight(): new_f = openmc.Filter.from_xml_element(elem) assert new_f.id == f.id assert np.allclose(new_f.bins, f.bins) + + +def test_mesh_material(): + mat1 = openmc.Material() + mat2 = openmc.Material() + + mesh = openmc.RegularMesh() + mesh.lower_left = (-1., -1., -1.) + mesh.upper_right = (1., 1., 1.) + mesh.dimension = (2, 4, 1) + bins = [(0, mat1), (0, mat2), (6, mat1), (7, mat2)] + f = openmc.MeshMaterialFilter(mesh, bins) + + expected_bins = [(0, mat1.id), (0, mat2.id), (6, mat1.id), (7, mat2.id)] + assert np.allclose(f.bins, expected_bins) + assert f.mesh == mesh + assert f.shape == (4,) + + # to_xml_element() + elem = f.to_xml_element() + assert elem.tag == 'filter' + assert elem.attrib['type'] == 'meshmaterial' + + # from_xml_element() + new_f = openmc.Filter.from_xml_element(elem, meshes={mesh.id: mesh}) + assert isinstance(new_f, openmc.MeshMaterialFilter) + assert new_f.id == f.id + assert new_f.mesh == f.mesh + assert np.allclose(new_f.bins, expected_bins) + + # Test hash and str + hash(f) + str(f) From 56b44aa4e8ed8e8c55a8f4a7ec0c347fe9390449 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Tue, 10 Jun 2025 09:13:08 -0500 Subject: [PATCH 037/373] Random Ray Missed Cell Policy Change for Adjoint Mode (#3434) --- src/random_ray/flat_source_domain.cpp | 2 +- .../flat/results_true.dat | 340 +++++++++--------- .../linear/results_true.dat | 254 ++++++------- 3 files changed, 298 insertions(+), 298 deletions(-) diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 367c63af4..9df6513ae 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -298,7 +298,7 @@ int64_t FlatSourceDomain::add_source_to_scalar_flux() // in the cell we will use the previous iteration's flux estimate. This // injects a small degree of correlation into the simulation, but this // is going to be trivial when the miss rate is a few percent or less. - if (source_regions_.external_source_present(sr) && !adjoint_) { + if (source_regions_.external_source_present(sr)) { set_flux_to_old_flux(sr, g); } else { set_flux_to_source(sr, g); diff --git a/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/results_true.dat b/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/results_true.dat index e14b7e199..0354501d1 100644 --- a/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/results_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/results_true.dat @@ -36,15 +36,15 @@ Lower Bounds 1.73e-01 2.44e-01 3.63e-01 -1.23e-01 +1.22e-01 1.71e-01 1.66e-01 1.69e-01 -1.71e-01 +1.70e-01 1.67e-01 1.71e-01 1.64e-01 -1.56e-01 +1.55e-01 1.67e-01 1.64e-01 1.68e-01 @@ -96,7 +96,7 @@ Lower Bounds 1.80e-01 2.59e-01 2.97e-01 -1.07e-01 +1.06e-01 1.68e-01 1.60e-01 1.58e-01 @@ -156,7 +156,7 @@ Lower Bounds 1.49e-01 2.14e-01 1.76e-01 -6.71e-02 +6.70e-02 1.72e-01 1.66e-01 1.74e-01 @@ -192,7 +192,7 @@ Lower Bounds 2.37e-01 2.51e-01 2.64e-01 -2.43e-01 +2.42e-01 2.39e-01 2.32e-01 2.32e-01 @@ -209,12 +209,12 @@ Lower Bounds 2.86e-01 3.17e-01 2.60e-01 -2.39e-01 +2.38e-01 1.88e-01 1.97e-01 1.84e-01 1.50e-01 -9.99e-02 +9.98e-02 3.88e-02 1.90e-02 2.18e-01 @@ -340,7 +340,7 @@ Lower Bounds 1.65e-01 1.63e-01 1.59e-01 -1.58e-01 +1.57e-01 1.59e-01 1.54e-01 1.54e-01 @@ -416,7 +416,7 @@ Lower Bounds 2.65e-01 2.54e-01 2.58e-01 -2.81e-01 +2.80e-01 2.53e-01 2.33e-01 2.40e-01 @@ -503,7 +503,7 @@ Lower Bounds 3.36e-01 1.29e-01 1.57e-01 -1.68e-01 +1.67e-01 1.66e-01 1.63e-01 1.63e-01 @@ -513,7 +513,7 @@ Lower Bounds 1.56e-01 1.59e-01 1.65e-01 -1.60e-01 +1.59e-01 2.43e-01 3.30e-01 1.08e-01 @@ -543,7 +543,7 @@ Lower Bounds 1.54e-01 1.56e-01 1.67e-01 -1.70e-01 +1.69e-01 2.42e-01 3.48e-01 1.32e-01 @@ -661,7 +661,7 @@ Lower Bounds 2.34e-01 2.20e-01 1.88e-01 -1.78e-01 +1.77e-01 1.34e-01 1.25e-01 1.07e-01 @@ -676,7 +676,7 @@ Lower Bounds 8.09e-02 8.37e-02 5.69e-02 -6.46e-02 +6.45e-02 3.15e-02 3.86e-02 3.51e-02 @@ -770,14 +770,14 @@ Lower Bounds 1.53e-01 1.64e-01 2.46e-01 -3.03e-01 +3.02e-01 1.11e-01 1.63e-01 1.59e-01 1.68e-01 -1.56e-01 +1.59e-01 1.52e-01 -1.55e-01 +1.54e-01 1.56e-01 1.49e-01 1.49e-01 @@ -850,7 +850,7 @@ Lower Bounds 1.73e-01 1.65e-01 1.70e-01 -7.83e-02 +1.66e-01 1.73e-01 1.78e-01 1.65e-01 @@ -877,7 +877,7 @@ Lower Bounds 2.14e-01 8.26e-02 2.65e-02 -3.07e-01 +3.06e-01 2.51e-01 2.10e-01 2.95e-01 @@ -1091,7 +1091,7 @@ Lower Bounds 2.30e-01 2.33e-01 2.43e-01 -2.46e-01 +2.45e-01 2.48e-01 2.46e-01 2.21e-01 @@ -1124,7 +1124,7 @@ Lower Bounds 1.07e-01 8.75e-02 1.17e-01 -5.68e-02 +5.67e-02 7.16e-02 5.22e-02 3.31e-02 @@ -1317,7 +1317,7 @@ Lower Bounds 2.20e-01 2.27e-01 2.41e-01 -2.35e-01 +2.34e-01 2.13e-01 2.04e-01 2.13e-01 @@ -1359,14 +1359,14 @@ Lower Bounds 8.92e-03 1.61e-01 1.59e-01 -1.57e-01 +1.56e-01 1.59e-01 1.51e-01 1.49e-01 1.54e-01 1.51e-01 1.53e-01 -1.49e-01 +1.48e-01 1.52e-01 1.48e-01 2.27e-01 @@ -1478,12 +1478,12 @@ Lower Bounds 1.68e-01 5.02e-02 1.53e-01 -7.09e-02 +1.48e-01 1.47e-01 1.48e-01 1.43e-01 1.46e-01 -6.84e-02 +1.42e-01 1.27e-01 1.24e-01 1.31e-01 @@ -1523,7 +1523,7 @@ Lower Bounds 7.50e-02 2.64e-02 1.58e-01 -1.56e-01 +1.55e-01 1.50e-01 1.45e-01 1.50e-01 @@ -1575,7 +1575,7 @@ Lower Bounds 6.95e-02 7.10e-02 4.92e-02 -4.74e-02 +4.73e-02 3.52e-02 4.69e-02 4.03e-02 @@ -1669,7 +1669,7 @@ Lower Bounds 1.34e-01 1.36e-01 1.50e-01 -1.96e-01 +1.95e-01 1.29e-01 4.48e-02 1.49e-01 @@ -1784,7 +1784,7 @@ Lower Bounds 1.53e-01 1.76e-01 1.13e-01 -9.77e-02 +9.76e-02 8.62e-02 1.49e-01 1.29e-01 @@ -1898,7 +1898,7 @@ Lower Bounds 1.53e-01 5.25e-02 1.45e-01 -1.41e-01 +1.44e-01 1.44e-01 1.36e-01 1.36e-01 @@ -1928,13 +1928,13 @@ Lower Bounds 7.71e-02 3.01e-02 1.38e-01 -1.12e-01 +1.35e-01 1.38e-01 1.41e-01 1.44e-01 1.46e-01 1.34e-01 -1.11e-01 +1.28e-01 1.24e-01 1.20e-01 1.22e-01 @@ -1955,7 +1955,7 @@ Lower Bounds 1.21e-01 1.25e-01 1.84e-01 -9.19e-02 +9.18e-02 2.31e-02 1.48e-01 1.32e-01 @@ -2039,7 +2039,7 @@ Lower Bounds 1.55e-01 1.46e-01 1.44e-01 -1.48e-01 +1.47e-01 1.42e-01 1.44e-01 1.40e-01 @@ -2067,7 +2067,7 @@ Lower Bounds 1.43e-01 1.44e-01 1.46e-01 -1.54e-01 +1.53e-01 1.50e-01 1.51e-01 1.54e-01 @@ -2214,7 +2214,7 @@ Lower Bounds 1.83e-02 2.39e-01 1.91e-01 -1.79e-01 +1.80e-01 2.07e-01 1.97e-01 2.03e-01 @@ -2238,7 +2238,7 @@ Lower Bounds 1.30e-01 1.06e-01 9.60e-02 -7.07e-02 +7.06e-02 4.00e-02 1.71e-02 7.45e-03 @@ -2343,7 +2343,7 @@ Lower Bounds 1.32e-01 1.41e-01 1.41e-01 -1.40e-01 +1.39e-01 2.04e-01 1.15e-01 3.10e-02 @@ -2471,7 +2471,7 @@ Lower Bounds 3.06e-02 3.68e-02 4.09e-02 -5.27e-02 +5.26e-02 4.71e-02 3.30e-02 4.67e-02 @@ -2493,7 +2493,7 @@ Lower Bounds 1.53e-01 1.51e-01 1.54e-01 -1.45e-01 +1.44e-01 1.43e-01 3.50e-02 1.38e-02 @@ -2533,7 +2533,7 @@ Lower Bounds 1.54e-01 1.59e-01 1.65e-01 -5.07e-02 +1.63e-01 1.43e-01 1.52e-01 1.45e-01 @@ -2548,7 +2548,7 @@ Lower Bounds 1.55e-01 1.59e-01 1.59e-01 -1.53e-01 +1.54e-01 1.47e-01 1.53e-01 1.51e-01 @@ -2648,7 +2648,7 @@ Lower Bounds 5.02e-02 1.48e-02 1.33e-01 -5.34e-02 +1.31e-01 1.34e-01 1.36e-01 1.35e-01 @@ -2678,7 +2678,7 @@ Lower Bounds 2.21e-02 7.42e-03 1.30e-01 -7.03e-02 +7.02e-02 8.47e-02 1.05e-01 8.11e-02 @@ -2726,7 +2726,7 @@ Lower Bounds 2.10e-01 2.47e-01 2.20e-01 -2.21e-01 +2.20e-01 2.29e-01 2.22e-01 2.06e-01 @@ -2776,7 +2776,7 @@ Lower Bounds 2.54e-01 2.18e-01 2.16e-01 -2.24e-01 +2.23e-01 1.99e-01 1.77e-01 1.57e-01 @@ -3026,7 +3026,7 @@ Lower Bounds 1.80e-01 2.09e-01 2.09e-01 -1.83e-01 +1.82e-01 2.00e-01 1.82e-01 1.57e-01 @@ -3120,7 +3120,7 @@ Lower Bounds 8.59e-02 7.51e-02 7.34e-02 -6.11e-02 +6.10e-02 6.19e-02 4.42e-02 3.60e-02 @@ -3164,7 +3164,7 @@ Lower Bounds 1.09e-01 8.20e-02 7.49e-02 -7.94e-02 +7.93e-02 7.32e-02 5.71e-02 3.93e-02 @@ -3188,7 +3188,7 @@ Lower Bounds 1.79e-02 8.68e-03 8.76e-02 -6.94e-02 +6.93e-02 1.01e-01 9.79e-02 5.28e-02 @@ -3236,7 +3236,7 @@ Lower Bounds 5.48e-02 7.05e-02 7.64e-02 -6.19e-02 +6.18e-02 5.28e-02 6.84e-02 5.17e-02 @@ -3404,7 +3404,7 @@ Upper Bounds 7.61e-01 8.32e-01 8.60e-01 -8.42e-01 +8.41e-01 8.42e-01 8.32e-01 8.34e-01 @@ -3412,15 +3412,15 @@ Upper Bounds 8.65e-01 1.22e+00 1.82e+00 -6.13e-01 +6.12e-01 8.56e-01 -8.32e-01 +8.31e-01 8.43e-01 -8.53e-01 +8.52e-01 8.33e-01 8.57e-01 8.19e-01 -7.78e-01 +7.77e-01 8.33e-01 8.19e-01 8.41e-01 @@ -3472,8 +3472,8 @@ Upper Bounds 8.98e-01 1.29e+00 1.49e+00 -5.33e-01 -8.40e-01 +5.32e-01 +8.39e-01 7.98e-01 7.91e-01 8.03e-01 @@ -3526,7 +3526,7 @@ Upper Bounds 7.71e-01 7.75e-01 7.58e-01 -7.64e-01 +7.63e-01 7.06e-01 7.64e-01 7.43e-01 @@ -3556,7 +3556,7 @@ Upper Bounds 8.72e-01 7.91e-01 8.39e-01 -7.95e-01 +7.94e-01 7.87e-01 7.88e-01 7.38e-01 @@ -3589,7 +3589,7 @@ Upper Bounds 9.40e-01 9.83e-01 9.19e-01 -7.52e-01 +7.51e-01 4.99e-01 1.94e-01 9.48e-02 @@ -3615,7 +3615,7 @@ Upper Bounds 8.13e-01 7.97e-01 8.76e-01 -8.45e-01 +8.44e-01 7.95e-01 8.18e-01 8.84e-01 @@ -3649,7 +3649,7 @@ Upper Bounds 8.01e-01 8.48e-01 8.52e-01 -8.71e-01 +8.70e-01 1.31e+00 1.65e+00 5.73e-01 @@ -3713,10 +3713,10 @@ Upper Bounds 1.17e+00 1.50e+00 5.74e-01 -8.24e-01 +8.23e-01 8.15e-01 7.95e-01 -7.88e-01 +7.87e-01 7.97e-01 7.70e-01 7.69e-01 @@ -3761,7 +3761,7 @@ Upper Bounds 8.45e-01 8.73e-01 8.56e-01 -8.16e-01 +8.15e-01 8.44e-01 8.36e-01 7.99e-01 @@ -3774,11 +3774,11 @@ Upper Bounds 6.73e-01 2.04e-01 8.93e-01 -8.59e-01 +8.60e-01 8.64e-01 8.51e-01 8.70e-01 -8.91e-01 +8.90e-01 8.41e-01 7.94e-01 7.85e-01 @@ -3856,10 +3856,10 @@ Upper Bounds 8.14e-01 7.91e-01 8.00e-01 -7.95e-01 +7.94e-01 8.24e-01 8.16e-01 -8.87e-01 +8.86e-01 1.22e+00 1.96e+00 8.18e-01 @@ -3879,7 +3879,7 @@ Upper Bounds 1.68e+00 6.47e-01 7.87e-01 -8.38e-01 +8.37e-01 8.29e-01 8.15e-01 8.16e-01 @@ -3889,13 +3889,13 @@ Upper Bounds 7.82e-01 7.95e-01 8.24e-01 -7.98e-01 +7.97e-01 1.22e+00 1.65e+00 5.42e-01 8.09e-01 8.09e-01 -8.05e-01 +8.04e-01 7.72e-01 8.14e-01 8.20e-01 @@ -3919,7 +3919,7 @@ Upper Bounds 7.72e-01 7.80e-01 8.33e-01 -8.48e-01 +8.47e-01 1.21e+00 1.74e+00 6.61e-01 @@ -3934,7 +3934,7 @@ Upper Bounds 7.56e-01 7.70e-01 7.83e-01 -7.97e-01 +7.96e-01 1.13e+00 1.26e+00 4.66e-01 @@ -3943,7 +3943,7 @@ Upper Bounds 7.98e-01 7.75e-01 7.87e-01 -7.92e-01 +7.91e-01 7.70e-01 7.35e-01 7.31e-01 @@ -3959,7 +3959,7 @@ Upper Bounds 8.01e-01 7.99e-01 7.90e-01 -7.89e-01 +7.88e-01 7.83e-01 7.33e-01 7.48e-01 @@ -3975,7 +3975,7 @@ Upper Bounds 8.32e-01 7.85e-01 7.86e-01 -7.51e-01 +7.50e-01 7.01e-01 7.38e-01 7.30e-01 @@ -4037,13 +4037,13 @@ Upper Bounds 1.17e+00 1.10e+00 9.39e-01 -8.88e-01 +8.87e-01 6.70e-01 6.23e-01 5.35e-01 2.34e-01 6.47e-02 -6.45e-01 +6.44e-01 4.31e-01 7.11e-01 6.80e-01 @@ -4063,7 +4063,7 @@ Upper Bounds 8.31e-01 8.52e-01 8.43e-01 -8.06e-01 +8.05e-01 7.88e-01 7.57e-01 7.58e-01 @@ -4083,7 +4083,7 @@ Upper Bounds 7.76e-01 7.95e-01 8.30e-01 -7.96e-01 +7.95e-01 8.37e-01 1.18e+00 1.62e+00 @@ -4105,7 +4105,7 @@ Upper Bounds 5.36e-01 8.08e-01 8.15e-01 -8.00e-01 +7.99e-01 8.03e-01 7.68e-01 7.86e-01 @@ -4122,7 +4122,7 @@ Upper Bounds 7.72e-01 8.04e-01 8.28e-01 -7.75e-01 +7.74e-01 7.64e-01 7.80e-01 7.54e-01 @@ -4151,12 +4151,12 @@ Upper Bounds 8.13e-01 7.95e-01 8.40e-01 -7.80e-01 +7.97e-01 7.59e-01 -7.73e-01 +7.72e-01 7.80e-01 7.46e-01 -7.45e-01 +7.44e-01 7.55e-01 7.27e-01 7.44e-01 @@ -4226,8 +4226,8 @@ Upper Bounds 8.65e-01 8.27e-01 8.48e-01 -3.91e-01 -8.66e-01 +8.31e-01 +8.65e-01 8.92e-01 8.23e-01 7.50e-01 @@ -4265,7 +4265,7 @@ Upper Bounds 9.09e-01 6.43e-01 6.18e-01 -5.19e-01 +5.18e-01 2.26e-01 8.71e-02 5.78e-01 @@ -4367,7 +4367,7 @@ Upper Bounds 7.08e-01 7.78e-01 7.45e-01 -7.62e-01 +7.61e-01 7.55e-01 7.92e-01 1.16e+00 @@ -4376,7 +4376,7 @@ Upper Bounds 7.40e-01 7.79e-01 7.94e-01 -7.60e-01 +7.59e-01 7.99e-01 7.16e-01 7.14e-01 @@ -4420,7 +4420,7 @@ Upper Bounds 2.76e-01 8.13e-01 8.09e-01 -7.87e-01 +7.86e-01 7.66e-01 7.26e-01 7.62e-01 @@ -4531,7 +4531,7 @@ Upper Bounds 7.86e-01 7.98e-01 7.43e-01 -7.69e-01 +7.68e-01 7.51e-01 7.70e-01 8.08e-01 @@ -4583,7 +4583,7 @@ Upper Bounds 1.19e+00 1.33e+00 5.12e-01 -7.76e-01 +7.75e-01 7.68e-01 7.84e-01 7.62e-01 @@ -4631,14 +4631,14 @@ Upper Bounds 7.78e-01 7.65e-01 7.86e-01 -7.10e-01 +7.09e-01 7.60e-01 7.43e-01 7.27e-01 6.62e-01 6.51e-01 6.35e-01 -7.04e-01 +7.03e-01 7.07e-01 1.06e+00 7.73e-01 @@ -4648,7 +4648,7 @@ Upper Bounds 7.63e-01 7.80e-01 7.34e-01 -7.23e-01 +7.24e-01 7.02e-01 6.87e-01 7.13e-01 @@ -4724,7 +4724,7 @@ Upper Bounds 4.81e-01 4.96e-01 3.78e-01 -5.26e-01 +5.25e-01 3.10e-01 2.83e-01 1.99e-01 @@ -4735,14 +4735,14 @@ Upper Bounds 4.46e-02 8.04e-01 7.95e-01 -7.83e-01 +7.82e-01 7.95e-01 7.54e-01 7.47e-01 7.72e-01 7.56e-01 7.67e-01 -7.43e-01 +7.42e-01 7.58e-01 7.40e-01 1.14e+00 @@ -4779,7 +4779,7 @@ Upper Bounds 1.24e+00 5.06e-01 7.87e-01 -7.41e-01 +7.40e-01 7.55e-01 7.36e-01 7.30e-01 @@ -4821,7 +4821,7 @@ Upper Bounds 7.08e-01 7.57e-01 1.07e+00 -7.06e-01 +7.05e-01 2.16e-01 7.82e-01 7.85e-01 @@ -4854,12 +4854,12 @@ Upper Bounds 8.40e-01 2.51e-01 7.67e-01 -3.55e-01 +7.41e-01 7.36e-01 7.41e-01 7.16e-01 -7.29e-01 -3.42e-01 +7.28e-01 +7.11e-01 6.33e-01 6.18e-01 6.57e-01 @@ -4874,7 +4874,7 @@ Upper Bounds 7.36e-01 7.09e-01 6.77e-01 -6.93e-01 +6.94e-01 6.91e-01 6.86e-01 6.77e-01 @@ -4899,8 +4899,8 @@ Upper Bounds 3.75e-01 1.32e-01 7.90e-01 -7.78e-01 -7.50e-01 +7.77e-01 +7.49e-01 7.25e-01 7.49e-01 7.50e-01 @@ -4964,7 +4964,7 @@ Upper Bounds 7.66e-01 7.81e-01 7.83e-01 -7.80e-01 +7.79e-01 7.68e-01 7.20e-01 7.09e-01 @@ -5045,7 +5045,7 @@ Upper Bounds 6.71e-01 6.81e-01 7.49e-01 -9.78e-01 +9.77e-01 6.44e-01 2.24e-01 7.44e-01 @@ -5148,7 +5148,7 @@ Upper Bounds 8.35e-01 8.39e-01 9.59e-01 -9.14e-01 +9.15e-01 7.74e-01 5.71e-01 1.72e-01 @@ -5191,7 +5191,7 @@ Upper Bounds 7.60e-01 7.46e-01 7.71e-01 -7.12e-01 +7.11e-01 6.80e-01 6.82e-01 7.51e-01 @@ -5229,7 +5229,7 @@ Upper Bounds 8.27e-01 2.75e-01 7.59e-01 -7.20e-01 +7.19e-01 7.47e-01 7.32e-01 7.40e-01 @@ -5256,7 +5256,7 @@ Upper Bounds 7.13e-01 7.47e-01 9.68e-01 -6.86e-01 +6.85e-01 2.05e-01 7.59e-01 7.40e-01 @@ -5266,22 +5266,22 @@ Upper Bounds 6.98e-01 7.04e-01 6.61e-01 -6.80e-01 -6.80e-01 +6.79e-01 +6.79e-01 6.86e-01 7.42e-01 1.01e+00 7.65e-01 2.63e-01 7.27e-01 -7.07e-01 +7.22e-01 7.21e-01 6.82e-01 6.82e-01 6.79e-01 6.66e-01 6.58e-01 -6.32e-01 +6.31e-01 6.61e-01 6.87e-01 6.88e-01 @@ -5304,13 +5304,13 @@ Upper Bounds 3.86e-01 1.50e-01 6.91e-01 -5.58e-01 +6.77e-01 6.91e-01 7.07e-01 7.18e-01 7.31e-01 6.70e-01 -5.57e-01 +6.39e-01 6.18e-01 6.02e-01 6.11e-01 @@ -5349,7 +5349,7 @@ Upper Bounds 4.84e-01 1.41e-01 7.40e-01 -6.74e-01 +6.73e-01 6.74e-01 7.15e-01 7.22e-01 @@ -5415,16 +5415,16 @@ Upper Bounds 7.76e-01 7.30e-01 7.18e-01 -7.38e-01 +7.37e-01 7.09e-01 -7.21e-01 +7.20e-01 7.00e-01 7.72e-01 9.68e-01 6.90e-01 2.52e-01 7.57e-01 -7.65e-01 +7.64e-01 7.45e-01 7.47e-01 7.46e-01 @@ -5433,9 +5433,9 @@ Upper Bounds 7.52e-01 7.26e-01 6.82e-01 -7.10e-01 +7.09e-01 7.86e-01 -1.05e+00 +1.04e+00 7.77e-01 2.28e-01 7.74e-01 @@ -5443,7 +5443,7 @@ Upper Bounds 7.17e-01 7.21e-01 7.29e-01 -7.68e-01 +7.67e-01 7.52e-01 7.57e-01 7.68e-01 @@ -5504,7 +5504,7 @@ Upper Bounds 7.08e-01 7.09e-01 7.14e-01 -6.80e-01 +6.79e-01 6.85e-01 6.58e-01 6.83e-01 @@ -5519,7 +5519,7 @@ Upper Bounds 7.21e-01 7.00e-01 6.83e-01 -6.44e-01 +6.43e-01 6.62e-01 6.42e-01 6.10e-01 @@ -5566,7 +5566,7 @@ Upper Bounds 6.70e-01 6.87e-01 6.53e-01 -6.04e-01 +6.03e-01 5.84e-01 5.54e-01 5.65e-01 @@ -5574,7 +5574,7 @@ Upper Bounds 4.40e-01 1.48e-01 7.67e-01 -6.96e-01 +6.97e-01 7.26e-01 7.26e-01 6.91e-01 @@ -5590,7 +5590,7 @@ Upper Bounds 9.16e-02 1.20e+00 9.57e-01 -8.97e-01 +8.98e-01 1.03e+00 9.83e-01 1.01e+00 @@ -5655,7 +5655,7 @@ Upper Bounds 7.63e-01 7.61e-01 7.53e-01 -7.70e-01 +7.69e-01 7.59e-01 7.54e-01 7.39e-01 @@ -5667,18 +5667,18 @@ Upper Bounds 7.39e-01 7.32e-01 7.64e-01 -7.36e-01 +7.35e-01 7.69e-01 7.88e-01 7.27e-01 7.35e-01 7.32e-01 7.27e-01 -7.50e-01 +7.49e-01 9.97e-01 7.08e-01 2.42e-01 -7.31e-01 +7.30e-01 7.41e-01 7.80e-01 7.20e-01 @@ -5719,7 +5719,7 @@ Upper Bounds 6.58e-01 7.03e-01 7.03e-01 -6.98e-01 +6.97e-01 1.02e+00 5.77e-01 1.55e-01 @@ -5766,12 +5766,12 @@ Upper Bounds 6.04e-01 6.27e-01 8.72e-01 -4.59e-01 +4.58e-01 1.30e-01 6.94e-01 6.76e-01 6.98e-01 -7.17e-01 +7.16e-01 7.24e-01 6.61e-01 6.58e-01 @@ -5815,7 +5815,7 @@ Upper Bounds 7.13e-02 9.78e-01 8.94e-01 -9.01e-01 +9.02e-01 9.75e-01 9.93e-01 9.72e-01 @@ -5869,7 +5869,7 @@ Upper Bounds 7.65e-01 7.57e-01 7.69e-01 -7.23e-01 +7.22e-01 7.14e-01 1.75e-01 6.92e-02 @@ -5901,7 +5901,7 @@ Upper Bounds 7.12e-01 8.00e-01 1.03e+00 -5.17e-01 +5.16e-01 1.38e-01 7.80e-01 7.93e-01 @@ -5909,7 +5909,7 @@ Upper Bounds 7.70e-01 7.94e-01 8.27e-01 -2.53e-01 +8.15e-01 7.14e-01 7.62e-01 7.24e-01 @@ -5924,7 +5924,7 @@ Upper Bounds 7.75e-01 7.94e-01 7.94e-01 -7.67e-01 +7.68e-01 7.35e-01 7.64e-01 7.55e-01 @@ -5940,7 +5940,7 @@ Upper Bounds 7.62e-01 7.55e-01 7.49e-01 -7.14e-01 +7.15e-01 7.33e-01 7.29e-01 6.88e-01 @@ -5953,10 +5953,10 @@ Upper Bounds 7.63e-01 7.78e-01 7.67e-01 -7.39e-01 +7.38e-01 7.39e-01 7.04e-01 -6.89e-01 +6.90e-01 7.02e-01 7.00e-01 6.50e-01 @@ -5967,7 +5967,7 @@ Upper Bounds 7.31e-01 7.02e-01 7.48e-01 -7.26e-01 +7.25e-01 7.23e-01 7.48e-01 7.26e-01 @@ -6005,7 +6005,7 @@ Upper Bounds 5.90e-01 6.17e-01 5.70e-01 -8.00e-01 +7.99e-01 3.80e-01 1.34e-01 6.68e-01 @@ -6024,7 +6024,7 @@ Upper Bounds 2.51e-01 7.41e-02 6.65e-01 -2.67e-01 +6.54e-01 6.72e-01 6.79e-01 6.77e-01 @@ -6036,11 +6036,11 @@ Upper Bounds 5.40e-01 5.07e-01 5.77e-01 -2.23e-01 +2.24e-01 6.42e-02 8.66e-01 8.00e-01 -8.00e-01 +8.01e-01 8.48e-01 8.27e-01 8.32e-01 @@ -6048,13 +6048,13 @@ Upper Bounds 9.02e-01 9.05e-01 7.29e-01 -6.76e-01 +6.75e-01 5.88e-01 3.48e-01 1.10e-01 3.71e-02 6.49e-01 -3.52e-01 +3.51e-01 4.24e-01 5.24e-01 4.05e-01 @@ -6103,7 +6103,7 @@ Upper Bounds 1.23e+00 1.10e+00 1.10e+00 -1.15e+00 +1.14e+00 1.11e+00 1.03e+00 9.91e-01 @@ -6147,7 +6147,7 @@ Upper Bounds 1.03e+00 1.06e+00 1.10e+00 -1.04e+00 +1.05e+00 1.13e+00 1.27e+00 1.09e+00 @@ -6184,7 +6184,7 @@ Upper Bounds 8.41e-01 9.51e-01 9.08e-01 -7.46e-01 +7.45e-01 7.77e-01 3.05e-01 9.78e-02 @@ -6218,7 +6218,7 @@ Upper Bounds 8.06e-01 2.24e-01 7.49e-02 -9.70e-01 +9.69e-01 1.03e+00 1.10e+00 1.01e+00 @@ -6229,7 +6229,7 @@ Upper Bounds 8.30e-01 8.02e-01 8.09e-01 -8.10e-01 +8.11e-01 7.80e-01 2.46e-01 7.63e-02 @@ -6250,7 +6250,7 @@ Upper Bounds 7.72e-02 7.36e-01 7.62e-01 -8.87e-01 +8.86e-01 8.71e-01 9.21e-01 9.57e-01 @@ -6287,7 +6287,7 @@ Upper Bounds 2.20e-01 2.69e-01 4.39e-01 -2.89e-01 +2.88e-01 1.35e-01 1.30e-01 7.47e-02 @@ -6335,7 +6335,7 @@ Upper Bounds 7.01e-01 6.46e-01 5.40e-01 -4.50e-01 +4.49e-01 2.04e-01 7.38e-02 1.18e+00 @@ -6345,7 +6345,7 @@ Upper Bounds 9.38e-01 1.19e+00 9.74e-01 -1.02e+00 +1.01e+00 9.23e-01 8.23e-01 8.89e-01 @@ -6362,7 +6362,7 @@ Upper Bounds 1.36e+00 1.18e+00 1.09e+00 -8.67e-01 +8.66e-01 6.32e-01 4.57e-01 3.13e-01 @@ -6402,7 +6402,7 @@ Upper Bounds 9.01e-01 1.04e+00 1.05e+00 -9.13e-01 +9.12e-01 1.00e+00 9.12e-01 7.83e-01 @@ -6515,7 +6515,7 @@ Upper Bounds 1.43e-01 8.60e-02 5.91e-02 -4.19e-02 +4.18e-02 2.09e-02 1.01e-02 6.92e-02 @@ -6639,7 +6639,7 @@ Upper Bounds 3.97e-02 3.67e-02 1.54e-01 -2.67e-01 +2.66e-01 2.58e-01 2.66e-01 2.93e-01 diff --git a/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/results_true.dat b/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/results_true.dat index 3afdc56ca..c1066ae82 100644 --- a/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/results_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/results_true.dat @@ -60,7 +60,7 @@ Lower Bounds 1.68e-01 1.70e-01 1.75e-01 -1.73e-01 +1.72e-01 1.73e-01 1.65e-01 1.84e-01 @@ -281,7 +281,7 @@ Lower Bounds 1.86e-01 1.81e-01 1.83e-01 -1.73e-01 +1.74e-01 1.67e-01 1.72e-01 1.75e-01 @@ -722,7 +722,7 @@ Lower Bounds 1.63e-01 1.58e-01 1.70e-01 -1.70e-01 +1.69e-01 1.84e-01 2.44e-01 2.71e-01 @@ -775,7 +775,7 @@ Lower Bounds 1.69e-01 1.67e-01 1.76e-01 -1.59e-01 +1.64e-01 1.59e-01 1.58e-01 1.64e-01 @@ -835,7 +835,7 @@ Lower Bounds 1.76e-01 1.78e-01 1.68e-01 -1.78e-01 +1.79e-01 1.73e-01 1.69e-01 1.62e-01 @@ -850,11 +850,11 @@ Lower Bounds 1.88e-01 1.77e-01 1.78e-01 -8.59e-02 +1.76e-01 1.82e-01 1.90e-01 1.76e-01 -1.63e-01 +1.62e-01 1.69e-01 1.69e-01 1.69e-01 @@ -1201,7 +1201,7 @@ Lower Bounds 1.57e-01 1.58e-01 1.58e-01 -1.57e-01 +1.56e-01 1.58e-01 1.66e-01 2.50e-01 @@ -1223,7 +1223,7 @@ Lower Bounds 2.18e-01 9.03e-02 1.68e-01 -1.70e-01 +1.69e-01 1.64e-01 1.56e-01 1.58e-01 @@ -1382,7 +1382,7 @@ Lower Bounds 1.52e-01 1.59e-01 1.52e-01 -1.49e-01 +1.48e-01 1.55e-01 2.25e-01 2.01e-01 @@ -1478,12 +1478,12 @@ Lower Bounds 1.63e-01 4.89e-02 1.64e-01 -6.61e-02 +1.55e-01 1.57e-01 1.53e-01 1.48e-01 1.53e-01 -7.58e-02 +1.52e-01 1.40e-01 1.38e-01 1.40e-01 @@ -1539,7 +1539,7 @@ Lower Bounds 2.68e-02 2.40e-01 2.25e-01 -2.21e-01 +2.22e-01 2.27e-01 2.31e-01 2.20e-01 @@ -1572,7 +1572,7 @@ Lower Bounds 8.97e-02 4.80e-02 4.87e-02 -6.44e-02 +6.43e-02 6.38e-02 4.70e-02 4.40e-02 @@ -1581,7 +1581,7 @@ Lower Bounds 4.03e-02 1.52e-02 8.66e-03 -6.15e-03 +6.14e-03 1.56e-01 1.57e-01 1.54e-01 @@ -1637,7 +1637,7 @@ Lower Bounds 1.53e-01 1.47e-01 1.42e-01 -1.57e-01 +1.56e-01 1.66e-01 2.10e-01 1.46e-01 @@ -1792,7 +1792,7 @@ Lower Bounds 4.29e-02 1.08e-02 4.27e-03 -7.46e-02 +7.45e-02 7.65e-02 5.07e-02 4.76e-02 @@ -1898,7 +1898,7 @@ Lower Bounds 1.50e-01 5.21e-02 1.53e-01 -1.49e-01 +1.53e-01 1.52e-01 1.45e-01 1.45e-01 @@ -1928,13 +1928,13 @@ Lower Bounds 7.19e-02 2.90e-02 1.48e-01 -1.19e-01 +1.44e-01 1.48e-01 1.48e-01 1.49e-01 1.54e-01 1.45e-01 -1.21e-01 +1.38e-01 1.29e-01 1.30e-01 1.31e-01 @@ -1970,7 +1970,7 @@ Lower Bounds 1.18e-01 1.31e-01 1.83e-01 -9.56e-02 +9.55e-02 2.75e-02 1.63e-01 1.47e-01 @@ -2058,7 +2058,7 @@ Lower Bounds 1.58e-01 1.43e-01 1.49e-01 -1.60e-01 +1.59e-01 2.21e-01 1.56e-01 4.57e-02 @@ -2208,7 +2208,7 @@ Lower Bounds 1.36e-01 1.33e-01 1.26e-01 -1.10e-01 +1.11e-01 1.31e-01 5.72e-02 1.80e-02 @@ -2245,7 +2245,7 @@ Lower Bounds 7.21e-02 6.08e-02 6.40e-02 -5.54e-02 +5.53e-02 6.28e-02 5.59e-02 4.39e-02 @@ -2405,7 +2405,7 @@ Lower Bounds 1.23e-01 1.24e-01 1.55e-01 -8.14e-02 +8.15e-02 2.87e-02 1.44e-01 1.47e-01 @@ -2416,7 +2416,7 @@ Lower Bounds 1.42e-01 1.37e-01 1.27e-01 -1.28e-01 +1.29e-01 1.17e-01 1.21e-01 1.63e-01 @@ -2479,12 +2479,12 @@ Lower Bounds 2.61e-02 2.32e-02 1.25e-02 -9.63e-03 +9.62e-03 6.12e-03 3.33e-03 1.57e-01 1.68e-01 -1.77e-01 +1.76e-01 1.71e-01 1.70e-01 1.76e-01 @@ -2533,7 +2533,7 @@ Lower Bounds 1.65e-01 1.69e-01 1.74e-01 -6.32e-02 +1.78e-01 1.61e-01 1.64e-01 1.57e-01 @@ -2547,8 +2547,8 @@ Lower Bounds 1.61e-01 1.66e-01 1.68e-01 -1.70e-01 -1.63e-01 +1.71e-01 +1.64e-01 1.61e-01 1.62e-01 1.60e-01 @@ -2647,8 +2647,8 @@ Lower Bounds 1.45e-01 4.24e-02 1.27e-02 -1.42e-01 -6.20e-02 +1.43e-01 +1.40e-01 1.44e-01 1.45e-01 1.42e-01 @@ -2660,7 +2660,7 @@ Lower Bounds 1.15e-01 1.07e-01 1.24e-01 -3.83e-02 +3.91e-02 1.19e-02 1.85e-01 1.70e-01 @@ -2678,7 +2678,7 @@ Lower Bounds 2.05e-02 7.17e-03 1.27e-01 -6.47e-02 +6.46e-02 8.27e-02 1.04e-01 7.86e-02 @@ -3043,7 +3043,7 @@ Lower Bounds 1.57e-01 1.80e-01 1.80e-01 -1.24e-01 +1.23e-01 1.22e-01 8.18e-02 7.30e-02 @@ -3055,7 +3055,7 @@ Lower Bounds 1.13e-01 1.37e-01 1.61e-01 -2.21e-01 +2.20e-01 1.71e-01 1.51e-01 1.16e-01 @@ -3187,14 +3187,14 @@ Lower Bounds 2.64e-02 1.76e-02 8.34e-03 -8.72e-02 +8.71e-02 6.82e-02 1.03e-01 9.93e-02 4.68e-02 8.00e-02 6.54e-02 -5.74e-02 +5.73e-02 5.88e-02 4.17e-02 6.05e-02 @@ -3252,7 +3252,7 @@ Lower Bounds 7.34e-02 7.91e-02 4.60e-02 -5.73e-02 +5.72e-02 6.01e-02 5.26e-02 5.01e-02 @@ -3399,7 +3399,7 @@ Upper Bounds 2.14e+00 7.89e-01 8.70e-01 -9.12e-01 +9.11e-01 9.06e-01 8.15e-01 8.92e-01 @@ -3436,7 +3436,7 @@ Upper Bounds 8.38e-01 8.52e-01 8.74e-01 -8.63e-01 +8.62e-01 8.63e-01 8.27e-01 9.20e-01 @@ -3509,8 +3509,8 @@ Upper Bounds 9.09e-01 8.56e-01 8.36e-01 -8.27e-01 -8.09e-01 +8.26e-01 +8.10e-01 7.69e-01 7.73e-01 7.71e-01 @@ -3642,14 +3642,14 @@ Upper Bounds 8.80e-01 8.68e-01 8.83e-01 -8.81e-01 +8.82e-01 8.83e-01 8.68e-01 8.89e-01 8.61e-01 9.00e-01 9.04e-01 -9.07e-01 +9.06e-01 1.33e+00 1.66e+00 5.75e-01 @@ -3657,7 +3657,7 @@ Upper Bounds 9.28e-01 9.04e-01 9.15e-01 -8.67e-01 +8.68e-01 8.37e-01 8.58e-01 8.74e-01 @@ -3673,7 +3673,7 @@ Upper Bounds 8.97e-01 8.66e-01 8.29e-01 -8.49e-01 +8.48e-01 8.85e-01 8.47e-01 8.39e-01 @@ -3734,7 +3734,7 @@ Upper Bounds 8.72e-01 8.86e-01 8.25e-01 -8.06e-01 +8.05e-01 7.70e-01 7.66e-01 7.77e-01 @@ -4084,7 +4084,7 @@ Upper Bounds 8.23e-01 8.70e-01 8.45e-01 -8.81e-01 +8.80e-01 1.24e+00 1.66e+00 6.51e-01 @@ -4098,7 +4098,7 @@ Upper Bounds 8.14e-01 7.91e-01 8.49e-01 -8.48e-01 +8.47e-01 9.21e-01 1.22e+00 1.35e+00 @@ -4124,7 +4124,7 @@ Upper Bounds 8.56e-01 8.12e-01 7.90e-01 -8.10e-01 +8.09e-01 7.88e-01 8.08e-01 8.07e-01 @@ -4141,7 +4141,7 @@ Upper Bounds 7.98e-01 8.23e-01 8.40e-01 -8.12e-01 +8.11e-01 8.01e-01 8.15e-01 8.78e-01 @@ -4149,14 +4149,14 @@ Upper Bounds 1.49e+00 5.48e-01 8.43e-01 -8.37e-01 +8.36e-01 8.81e-01 -7.97e-01 +8.18e-01 7.95e-01 7.90e-01 8.20e-01 7.94e-01 -7.75e-01 +7.74e-01 7.96e-01 7.56e-01 8.00e-01 @@ -4176,10 +4176,10 @@ Upper Bounds 7.46e-01 7.89e-01 1.17e+00 -9.25e-01 +9.24e-01 3.31e-01 8.47e-01 -8.26e-01 +8.25e-01 8.14e-01 8.34e-01 8.09e-01 @@ -4211,7 +4211,7 @@ Upper Bounds 8.80e-01 8.88e-01 8.39e-01 -8.92e-01 +8.93e-01 8.67e-01 8.43e-01 8.12e-01 @@ -4226,11 +4226,11 @@ Upper Bounds 9.42e-01 8.84e-01 8.89e-01 -4.30e-01 +8.81e-01 9.12e-01 9.52e-01 8.80e-01 -8.13e-01 +8.12e-01 8.44e-01 8.47e-01 8.47e-01 @@ -4284,7 +4284,7 @@ Upper Bounds 1.28e-01 6.06e-02 8.53e-01 -8.42e-01 +8.41e-01 8.16e-01 8.39e-01 8.62e-01 @@ -4293,7 +4293,7 @@ Upper Bounds 7.57e-01 7.84e-01 8.17e-01 -7.86e-01 +7.85e-01 8.91e-01 1.29e+00 1.58e+00 @@ -4384,7 +4384,7 @@ Upper Bounds 7.51e-01 7.69e-01 7.83e-01 -7.95e-01 +7.94e-01 1.09e+00 1.03e+00 3.79e-01 @@ -4439,7 +4439,7 @@ Upper Bounds 8.29e-01 8.34e-01 8.10e-01 -8.16e-01 +8.15e-01 8.13e-01 7.91e-01 7.58e-01 @@ -4500,7 +4500,7 @@ Upper Bounds 5.38e-01 4.35e-01 5.87e-01 -2.74e-01 +2.73e-01 3.52e-01 2.53e-01 1.54e-01 @@ -4577,7 +4577,7 @@ Upper Bounds 7.84e-01 7.91e-01 7.91e-01 -7.83e-01 +7.82e-01 7.90e-01 8.30e-01 1.25e+00 @@ -4590,7 +4590,7 @@ Upper Bounds 7.98e-01 7.82e-01 7.55e-01 -7.52e-01 +7.51e-01 8.14e-01 8.19e-01 7.83e-01 @@ -4599,7 +4599,7 @@ Upper Bounds 1.09e+00 4.51e-01 8.40e-01 -8.48e-01 +8.47e-01 8.18e-01 7.81e-01 7.89e-01 @@ -4623,7 +4623,7 @@ Upper Bounds 7.25e-01 7.18e-01 7.55e-01 -7.87e-01 +7.86e-01 8.22e-01 1.16e+00 5.88e-01 @@ -4658,7 +4658,7 @@ Upper Bounds 1.05e+00 6.00e-01 1.91e-01 -8.27e-01 +8.26e-01 7.94e-01 8.07e-01 8.05e-01 @@ -4758,7 +4758,7 @@ Upper Bounds 7.61e-01 7.94e-01 7.58e-01 -7.43e-01 +7.42e-01 7.76e-01 1.12e+00 1.01e+00 @@ -4784,12 +4784,12 @@ Upper Bounds 7.60e-01 7.73e-01 8.04e-01 -7.87e-01 +7.86e-01 7.68e-01 7.69e-01 7.72e-01 7.79e-01 -8.20e-01 +8.19e-01 1.12e+00 7.80e-01 3.07e-01 @@ -4817,7 +4817,7 @@ Upper Bounds 7.52e-01 7.32e-01 7.17e-01 -7.61e-01 +7.60e-01 7.74e-01 8.04e-01 1.13e+00 @@ -4854,12 +4854,12 @@ Upper Bounds 8.15e-01 2.44e-01 8.21e-01 -3.30e-01 +7.75e-01 7.87e-01 7.66e-01 7.39e-01 7.65e-01 -3.79e-01 +7.62e-01 6.99e-01 6.88e-01 6.98e-01 @@ -4962,10 +4962,10 @@ Upper Bounds 7.87e-01 7.72e-01 8.00e-01 -8.25e-01 -8.31e-01 +8.24e-01 +8.30e-01 8.27e-01 -7.89e-01 +7.88e-01 7.35e-01 7.02e-01 6.79e-01 @@ -4991,13 +4991,13 @@ Upper Bounds 7.91e-01 7.84e-01 8.12e-01 -8.14e-01 +8.13e-01 7.93e-01 7.86e-01 7.80e-01 7.88e-01 7.62e-01 -7.26e-01 +7.25e-01 7.48e-01 8.00e-01 1.08e+00 @@ -5013,7 +5013,7 @@ Upper Bounds 7.67e-01 7.34e-01 7.08e-01 -7.83e-01 +7.82e-01 8.28e-01 1.05e+00 7.28e-01 @@ -5043,7 +5043,7 @@ Upper Bounds 7.26e-01 7.36e-01 7.31e-01 -7.41e-01 +7.40e-01 7.92e-01 1.07e+00 6.18e-01 @@ -5089,7 +5089,7 @@ Upper Bounds 6.75e-01 6.66e-01 7.38e-01 -7.32e-01 +7.31e-01 9.88e-01 5.41e-01 1.68e-01 @@ -5219,7 +5219,7 @@ Upper Bounds 7.96e-01 8.02e-01 7.57e-01 -7.80e-01 +7.79e-01 7.99e-01 7.43e-01 7.26e-01 @@ -5251,7 +5251,7 @@ Upper Bounds 7.54e-01 7.53e-01 7.66e-01 -7.41e-01 +7.40e-01 7.01e-01 7.50e-01 8.07e-01 @@ -5274,9 +5274,9 @@ Upper Bounds 7.50e-01 2.61e-01 7.64e-01 -7.45e-01 +7.65e-01 7.60e-01 -7.26e-01 +7.25e-01 7.24e-01 7.17e-01 6.99e-01 @@ -5294,7 +5294,7 @@ Upper Bounds 7.14e-01 7.38e-01 7.21e-01 -6.81e-01 +6.80e-01 6.69e-01 6.84e-01 6.84e-01 @@ -5304,13 +5304,13 @@ Upper Bounds 3.59e-01 1.45e-01 7.38e-01 -5.93e-01 +7.18e-01 7.38e-01 7.39e-01 7.46e-01 7.70e-01 7.25e-01 -6.07e-01 +6.90e-01 6.46e-01 6.49e-01 6.56e-01 @@ -5318,7 +5318,7 @@ Upper Bounds 9.65e-01 3.98e-01 1.02e-01 -7.63e-01 +7.64e-01 7.31e-01 7.32e-01 7.05e-01 @@ -5369,7 +5369,7 @@ Upper Bounds 1.11e+00 1.11e+00 1.08e+00 -9.96e-01 +9.95e-01 1.02e+00 9.59e-01 1.01e+00 @@ -5434,7 +5434,7 @@ Upper Bounds 7.89e-01 7.16e-01 7.47e-01 -7.98e-01 +7.97e-01 1.11e+00 7.82e-01 2.29e-01 @@ -5447,7 +5447,7 @@ Upper Bounds 7.75e-01 7.99e-01 8.00e-01 -7.27e-01 +7.26e-01 7.00e-01 7.95e-01 1.12e+00 @@ -5584,7 +5584,7 @@ Upper Bounds 6.82e-01 6.66e-01 6.30e-01 -5.52e-01 +5.53e-01 6.56e-01 2.86e-01 9.02e-02 @@ -5603,7 +5603,7 @@ Upper Bounds 5.90e-01 1.70e-01 6.04e-02 -9.35e-01 +9.34e-01 7.67e-01 7.48e-01 8.36e-01 @@ -5688,7 +5688,7 @@ Upper Bounds 7.74e-01 7.69e-01 7.48e-01 -7.27e-01 +7.26e-01 7.70e-01 1.04e+00 5.38e-01 @@ -5698,7 +5698,7 @@ Upper Bounds 7.98e-01 7.72e-01 8.10e-01 -7.95e-01 +7.96e-01 7.80e-01 7.69e-01 7.86e-01 @@ -5776,7 +5776,7 @@ Upper Bounds 7.07e-01 6.87e-01 6.74e-01 -6.34e-01 +6.35e-01 6.34e-01 6.14e-01 6.22e-01 @@ -5792,10 +5792,10 @@ Upper Bounds 7.08e-01 6.86e-01 6.37e-01 -6.42e-01 +6.43e-01 5.84e-01 6.05e-01 -8.13e-01 +8.14e-01 2.50e-01 7.65e-02 7.35e-01 @@ -5805,7 +5805,7 @@ Upper Bounds 7.24e-01 7.52e-01 7.60e-01 -7.36e-01 +7.35e-01 6.72e-01 6.44e-01 6.12e-01 @@ -5860,7 +5860,7 @@ Upper Bounds 1.67e-02 7.86e-01 8.39e-01 -8.83e-01 +8.82e-01 8.55e-01 8.50e-01 8.79e-01 @@ -5901,7 +5901,7 @@ Upper Bounds 7.49e-01 8.31e-01 1.07e+00 -4.89e-01 +4.88e-01 1.30e-01 8.26e-01 8.49e-01 @@ -5909,7 +5909,7 @@ Upper Bounds 8.27e-01 8.44e-01 8.70e-01 -3.16e-01 +8.88e-01 8.04e-01 8.19e-01 7.85e-01 @@ -5923,8 +5923,8 @@ Upper Bounds 8.03e-01 8.28e-01 8.39e-01 -8.52e-01 -8.17e-01 +8.53e-01 +8.18e-01 8.07e-01 8.12e-01 8.02e-01 @@ -6023,8 +6023,8 @@ Upper Bounds 7.24e-01 2.12e-01 6.37e-02 -7.12e-01 -3.10e-01 +7.13e-01 +6.99e-01 7.21e-01 7.24e-01 7.11e-01 @@ -6036,7 +6036,7 @@ Upper Bounds 5.74e-01 5.37e-01 6.18e-01 -1.92e-01 +1.95e-01 5.93e-02 9.23e-01 8.49e-01 @@ -6053,8 +6053,8 @@ Upper Bounds 3.58e-01 1.02e-01 3.58e-02 -6.34e-01 -3.24e-01 +6.33e-01 +3.23e-01 4.14e-01 5.18e-01 3.93e-01 @@ -6067,7 +6067,7 @@ Upper Bounds 2.08e-01 1.27e-01 3.00e-02 -9.84e-03 +9.83e-03 2.53e-01 1.24e-01 1.72e-01 @@ -6211,7 +6211,7 @@ Upper Bounds 1.03e+00 1.15e+00 1.11e+00 -9.64e-01 +9.63e-01 1.01e+00 9.05e-01 8.67e-01 @@ -6229,8 +6229,8 @@ Upper Bounds 8.93e-01 8.70e-01 8.58e-01 -8.56e-01 -8.00e-01 +8.57e-01 +8.01e-01 2.31e-01 7.13e-02 9.12e-01 @@ -6249,7 +6249,7 @@ Upper Bounds 2.01e-01 7.22e-02 7.80e-01 -8.00e-01 +7.99e-01 9.64e-01 9.33e-01 9.70e-01 @@ -6277,7 +6277,7 @@ Upper Bounds 5.08e-01 3.32e-01 9.24e-02 -4.15e-02 +4.14e-02 3.42e-01 2.04e-01 2.56e-01 @@ -6414,12 +6414,12 @@ Upper Bounds 1.17e-01 7.24e-02 5.31e-01 -7.17e-01 +7.16e-01 8.03e-01 7.87e-01 9.01e-01 9.00e-01 -6.18e-01 +6.17e-01 6.08e-01 4.09e-01 3.65e-01 @@ -6545,7 +6545,7 @@ Upper Bounds 2.87e-01 1.88e-01 1.85e-01 -1.80e-01 +1.79e-01 1.07e-01 3.77e-02 5.65e-01 @@ -6578,13 +6578,13 @@ Upper Bounds 1.41e-01 5.88e-02 6.26e-02 -4.47e-01 +4.46e-01 3.47e-01 5.27e-01 6.11e-01 3.91e-01 4.22e-01 -4.77e-01 +4.76e-01 4.54e-01 4.31e-01 3.19e-01 @@ -6727,14 +6727,14 @@ Upper Bounds 5.73e-02 5.81e-02 1.92e-02 -6.10e-03 +6.09e-03 2.72e-02 4.77e-02 4.74e-02 3.34e-02 5.41e-02 7.93e-02 -6.70e-02 +6.69e-02 7.67e-02 9.31e-02 5.17e-02 From f796fa04e06a074163f9071436724a06fd691931 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Tue, 10 Jun 2025 09:01:28 -0600 Subject: [PATCH 038/373] Adding fix and tests for spherical mesh as spatial distribution (#3428) Co-authored-by: Paul Wilson Co-authored-by: Paul Romano --- openmc/mesh.py | 126 +++++++++++++++++----- src/mesh.cpp | 3 +- tests/unit_tests/test_mesh_from_domain.py | 32 +++++- tests/unit_tests/test_source_mesh.py | 45 ++++++++ 4 files changed, 176 insertions(+), 30 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index 27187b5dd..b046769fd 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -5,6 +5,7 @@ from collections.abc import Iterable, Sequence, Mapping from functools import wraps from math import pi, sqrt, atan2 from numbers import Integral, Real +from typing import Protocol import h5py import lxml.etree as ET @@ -842,6 +843,11 @@ class StructuredMesh(MeshBase): ) +class HasBoundingBox(Protocol): + """Object that has a ``bounding_box`` attribute.""" + bounding_box: openmc.BoundingBox + + class RegularMesh(StructuredMesh): """A regular Cartesian mesh in one, two, or three dimensions @@ -1088,17 +1094,16 @@ class RegularMesh(StructuredMesh): @classmethod def from_domain( cls, - domain: 'openmc.Cell' | 'openmc.Region' | 'openmc.Universe' | 'openmc.Geometry', + domain: HasBoundingBox, dimension: Sequence[int] = (10, 10, 10), mesh_id: int | None = None, name: str = '' ): - """Create mesh from an existing openmc cell, region, universe or - geometry by making use of the objects bounding box property. + """Create RegularMesh from a domain using its bounding box. Parameters ---------- - domain : {openmc.Cell, openmc.Region, openmc.Universe, openmc.Geometry} + domain : HasBoundingBox The object passed in will be used as a template for this mesh. The bounding box of the property of the object passed will be used to set the lower_left and upper_right and of the mesh instance @@ -1115,11 +1120,8 @@ class RegularMesh(StructuredMesh): RegularMesh instance """ - cv.check_type( - "domain", - domain, - (openmc.Cell, openmc.Region, openmc.Universe, openmc.Geometry), - ) + if not hasattr(domain, 'bounding_box'): + raise TypeError("Domain must have a bounding_box property") mesh = cls(mesh_id=mesh_id, name=name) mesh.lower_left = domain.bounding_box[0] @@ -1787,17 +1789,18 @@ class CylindricalMesh(StructuredMesh): @classmethod def from_domain( cls, - domain: 'openmc.Cell' | 'openmc.Region' | 'openmc.Universe' | 'openmc.Geometry', + domain: HasBoundingBox, dimension: Sequence[int] = (10, 10, 10), mesh_id: int | None = None, phi_grid_bounds: Sequence[float] = (0.0, 2*pi), - name: str = '' + name: str = '', + enclose_domain: bool = False ): - """Creates a regular CylindricalMesh from an existing openmc domain. + """Create CylindricalMesh from a domain using its bounding box. Parameters ---------- - domain : openmc.Cell or openmc.Region or openmc.Universe or openmc.Geometry + domain : HasBoundingBox The object passed in will be used as a template for this mesh. The bounding box of the property of the object passed will be used to set the r_grid, z_grid ranges. @@ -1811,6 +1814,9 @@ class CylindricalMesh(StructuredMesh): is (0, 2π), i.e., the full phi range. name : str Name of the mesh + enclose_domain : bool + If True, the mesh will encompass the bounding box of the domain. If + False, the mesh will be inscribed within the domain's bounding box. Returns ------- @@ -1818,25 +1824,20 @@ class CylindricalMesh(StructuredMesh): CylindricalMesh instance """ - cv.check_type( - "domain", - domain, - (openmc.Cell, openmc.Region, openmc.Universe, openmc.Geometry), - ) + if not hasattr(domain, 'bounding_box'): + raise TypeError("Domain must have a bounding_box property") # loaded once to avoid recalculating bounding box cached_bb = domain.bounding_box - max_bounding_box_radius = max( - [ - cached_bb[0][0], - cached_bb[0][1], - cached_bb[1][0], - cached_bb[1][1], - ] - ) + + if enclose_domain: + outer_radius = 0.5 * np.linalg.norm(cached_bb.width[:2]) + else: + outer_radius = 0.5 * min(cached_bb.width[:2]) + r_grid = np.linspace( 0, - max_bounding_box_radius, + outer_radius, num=dimension[0]+1 ) phi_grid = np.linspace( @@ -2167,6 +2168,77 @@ class SphericalMesh(StructuredMesh): return mesh + @classmethod + def from_domain( + cls, + domain: HasBoundingBox, + dimension: Sequence[int] = (10, 10, 10), + mesh_id: int | None = None, + phi_grid_bounds: Sequence[float] = (0.0, 2*pi), + theta_grid_bounds: Sequence[float] = (0.0, pi), + name: str = '', + enclose_domain: bool = False + ): + """Create SphericalMesh from a domain using its bounding box. + + Parameters + ---------- + domain : HasBoundingBox + The object passed in will be used as a template for this mesh. The + bounding box of the property of the object passed will be used to + set the r_grid, phi_grid, and theta_grid ranges. + dimension : Iterable of int + The number of equally spaced mesh cells in each direction (r_grid, + phi_grid, theta_grid). Spacing is in angular space (radians) for + phi and theta, and in absolute space for r. + mesh_id : int + Unique identifier for the mesh + phi_grid_bounds : numpy.ndarray + Mesh bounds points along the phi-axis in radians. The default value + is (0, 2π), i.e., the full phi range. + theta_grid_bounds : numpy.ndarray + Mesh bounds points along the theta-axis in radians. The default value + is (0, π), i.e., the full theta range. + name : str + Name of the mesh + enclose_domain : bool + If True, the mesh will encompass the bounding box of the domain. If + False, the mesh will be inscribed within the domain's bounding box. + + Returns + ------- + openmc.SphericalMesh + SphericalMesh instance + + """ + if not hasattr(domain, 'bounding_box'): + raise TypeError("Domain must have a bounding_box property") + + # loaded once to avoid recalculating bounding box + cached_bb = domain.bounding_box + + if enclose_domain: + outer_radius = 0.5 * np.linalg.norm(cached_bb.width) + else: + outer_radius = 0.5 * min(cached_bb.width) + + r_grid = np.linspace(0, outer_radius, num=dimension[0] + 1) + theta_grid = np.linspace( + theta_grid_bounds[0], + theta_grid_bounds[1], + num=dimension[1]+1 + ) + phi_grid = np.linspace( + phi_grid_bounds[0], + phi_grid_bounds[1], + num=dimension[2]+1 + ) + origin = np.array([ + cached_bb.center[0], cached_bb.center[1], cached_bb.center[2]]) + + return cls(r_grid=r_grid, phi_grid=phi_grid, theta_grid=theta_grid, + origin=origin, mesh_id=mesh_id, name=name) + def to_xml_element(self): """Return XML representation of the mesh diff --git a/src/mesh.cpp b/src/mesh.cpp index 8280177ac..d61058525 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -1794,7 +1794,8 @@ Position SphericalMesh::sample_element( double phi_min = this->phi(ijk[2] - 1); double phi_max = this->phi(ijk[2]); - double cos_theta = uniform_distribution(theta_min, theta_max, seed); + double cos_theta = + uniform_distribution(std::cos(theta_min), std::cos(theta_max), seed); double sin_theta = std::sin(std::acos(cos_theta)); double phi = uniform_distribution(phi_min, phi_max, seed); double r_min_cub = std::pow(r_min, 3); diff --git a/tests/unit_tests/test_mesh_from_domain.py b/tests/unit_tests/test_mesh_from_domain.py index 0cbe413e8..0e3858913 100644 --- a/tests/unit_tests/test_mesh_from_domain.py +++ b/tests/unit_tests/test_mesh_from_domain.py @@ -40,7 +40,7 @@ def test_cylindrical_mesh_from_cell(): assert isinstance(mesh, openmc.CylindricalMesh) assert np.array_equal(mesh.dimension, (1, 1, 1)) - assert np.array_equal(mesh.r_grid, [0., 150.]) + assert np.array_equal(mesh.r_grid, [0., 50.]) assert np.array_equal(mesh.origin, [100., 0., 10.]) # Cell is not centralized on Z, X or Y axis @@ -49,7 +49,7 @@ def test_cylindrical_mesh_from_cell(): mesh = openmc.CylindricalMesh.from_domain(domain=cell, dimension=[1, 1, 1]) assert isinstance(mesh, openmc.CylindricalMesh) - assert np.array_equal(mesh.r_grid, [0., 220.]) + assert np.array_equal(mesh.r_grid, [0., 50.]) assert np.array_equal(mesh.origin, [100., 170., 10.]) @@ -87,6 +87,34 @@ def test_cylindrical_mesh_from_region(): assert np.array_equal(mesh.origin, (0.0, 0.0, -30.)) +def test_spherical_mesh_from_domain(): + """Tests a SphericalMesh can be made from a Region and the specified + dimensions are propagated through. Cell is not centralized""" + sphere = openmc.Sphere(r=5, x0=2, y0=3, z0=4) + region = -sphere + + geometry = openmc.Geometry(openmc.Universe(cells=[openmc.Cell(region=region)])) + + region_mesh = openmc.SphericalMesh.from_domain( + domain=region, dimension=(4, 3, 4)) + universe_mesh = openmc.SphericalMesh.from_domain( + domain=geometry.root_universe, dimension=(4, 3, 4)) + geometry_mesh = openmc.SphericalMesh.from_domain( + domain=geometry, dimension=(4, 3, 4)) + + + for mesh in (region_mesh, universe_mesh, geometry_mesh): + assert isinstance(mesh, openmc.SphericalMesh) + assert np.array_equal(mesh.dimension, (4, 3, 4)) + assert np.array_equal(mesh.r_grid, [0., 1.25, 2.5, 3.75, 5.0]) + assert np.array_equal(mesh.theta_grid, [0., np.pi/3., 2*np.pi/3., np.pi]) + assert np.array_equal(mesh.phi_grid, [0., np.pi/2., np.pi, 3*np.pi/2., 2*np.pi]) + assert np.array_equal(mesh.origin, (2.0, 3.0, 4.0)) + + for p in mesh.centroids.reshape(-1, 3): + assert p in mesh.bounding_box + + def test_reg_mesh_from_universe(): """Tests a RegularMesh can be made from a Universe and the default dimensions are propagated through. Universe is centralized""" diff --git a/tests/unit_tests/test_source_mesh.py b/tests/unit_tests/test_source_mesh.py index 43bb1678c..d023c1335 100644 --- a/tests/unit_tests/test_source_mesh.py +++ b/tests/unit_tests/test_source_mesh.py @@ -396,3 +396,48 @@ def test_mesh_source_file(run_in_tmpdir): assert site.u == source_particle.u assert site.time == source_particle.time assert site.r in bbox + + +@pytest.mark.parametrize("mesh_type", ('rectangular', 'cylindrical', 'spherical')) +def test_mesh_spatial(run_in_tmpdir, mesh_type): + """Test that a spherical mesh source works as expected.""" + model = openmc.Model() + + # Set up geometry, a box that is shifted in x, y, and z + box = openmc.model.RectangularParallelepiped(5.0, 25.0, -20.0, 20.0, -30.0, 30.0, boundary_type='vacuum') + mat = openmc.Material() + mat.add_nuclide('H1', 1.0) + model.geometry = openmc.Geometry([openmc.Cell(fill=mat, region=-box)]) + + # Create a mesh of each type in turn + if mesh_type == 'rectangular': + mesh = openmc.RegularMesh.from_domain(model.geometry, (10, 2, 2)) + elif mesh_type == 'cylindrical': + mesh = openmc.CylindricalMesh.from_domain(model.geometry, (10, 2, 2)) + assert max(mesh.r_grid) == 10.0, "Cylindrical mesh radius exceeds geometry bounds" + assert mesh.origin[0] == 15.0, "Cylindrical mesh origin x-coordinate is incorrect" + elif mesh_type == 'spherical': + mesh = openmc.SphericalMesh.from_domain(model.geometry, (10, 2, 2)) + assert max(mesh.r_grid) == 10.0, "Spherical mesh radius exceeds geometry bounds" + assert mesh.origin[0] == 15.0, "Spherical mesh origin x-coordinate is incorrect" + + # Create a mesh source with a single particle + ind_source = openmc.IndependentSource(space=openmc.stats.MeshSpatial(mesh, np.prod(mesh.dimension)*[1.0])) + model.settings.source = ind_source + + model.settings.particles = 100 + model.settings.batches = 10 + model.settings.run_mode = 'fixed source' + + model.export_to_model_xml() + + openmc.lib.init() + openmc.lib.simulation_init() + sites = openmc.lib.sample_external_source(10) + openmc.lib.simulation_finalize() + openmc.lib.finalize() + + # Check that the sites are within the spherical mesh bounds + bbox = mesh.bounding_box + for site in sites: + assert site.r in bbox From f571be87c5e46587ce898dd5fa944512283b6ea3 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 10 Jun 2025 22:51:51 -0500 Subject: [PATCH 039/373] Add user setting for source rejection fraction (#3433) --- docs/source/io_formats/settings.rst | 12 ++++++- include/openmc/settings.h | 2 ++ include/openmc/source.h | 5 ++- openmc/settings.py | 28 ++++++++++++++++ src/error.cpp | 25 ++++++++------- src/finalize.cpp | 1 + src/settings.cpp | 7 ++++ src/source.cpp | 50 +++++++++++++++-------------- tests/unit_tests/test_settings.py | 5 +-- tests/unit_tests/test_source.py | 33 +++++++++++++------ 10 files changed, 118 insertions(+), 50 deletions(-) diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index cef9bf911..26673faac 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -487,7 +487,7 @@ found in the :ref:`random ray user guide `. :type: The type of the domain. Can be ``material``, ``cell``, or ``universe``. - + :diagonal_stabilization_rho: The rho factor for use with diagonal stabilization. This technique is applied when negative diagonal (in-group) elements are detected in @@ -917,6 +917,16 @@ variable and whose sub-elements/attributes are as follows: :dist: This sub-element of a ``pair`` element provides information on the corresponding univariate distribution. +--------------------------------------- +```` Element +--------------------------------------- + +The ```` element specifies the minimum fraction of +external source sites that must be accepted when applying rejection sampling +based on constraints. + + *Default*: 0.05 + ------------------------- ```` Element ------------------------- diff --git a/include/openmc/settings.h b/include/openmc/settings.h index 9017b2d08..069d94c3b 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -145,6 +145,8 @@ extern std::unordered_set statepoint_batch; //!< Batches when state should be written extern std::unordered_set source_write_surf_id; //!< Surface ids where sources will be written +extern double source_rejection_fraction; //!< Minimum fraction of source sites + //!< that must be accepted extern int max_history_splits; //!< maximum number of particle splits for weight windows diff --git a/include/openmc/source.h b/include/openmc/source.h index 6733eaeff..e82c42269 100644 --- a/include/openmc/source.h +++ b/include/openmc/source.h @@ -21,10 +21,9 @@ namespace openmc { // Constants //============================================================================== -// Maximum number of external source spatial resamples to encounter before an -// error is thrown. +// Minimum number of external source sites rejected before checking againts the +// source_rejection_fraction constexpr int EXTSRC_REJECT_THRESHOLD {10000}; -constexpr double EXTSRC_REJECT_FRACTION {0.05}; //============================================================================== // Global variables diff --git a/openmc/settings.py b/openmc/settings.py index 4cacefbed..bd3a89e11 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -222,6 +222,10 @@ class Settings: Number of random numbers allocated for each source particle history source : Iterable of openmc.SourceBase Distribution of source sites in space, angle, and energy + source_rejection_fraction : float + Minimum fraction of source sites that must be accepted when applying + rejection sampling based on constraints. If not specified, the default + value is 0.05. sourcepoint : dict Options for writing source points. Acceptable keys are: @@ -357,6 +361,7 @@ class Settings: # Source subelement self._source = cv.CheckedList(SourceBase, 'source distributions') + self._source_rejection_fraction = None self._confidence_intervals = None self._electron_treatment = None @@ -1224,6 +1229,17 @@ class Settings: cv.check_type('use decay photons', value, bool) self._use_decay_photons = value + @property + def source_rejection_fraction(self) -> float: + return self._source_rejection_fraction + + @source_rejection_fraction.setter + def source_rejection_fraction(self, source_rejection_fraction: float): + cv.check_type('source_rejection_fraction', source_rejection_fraction, Real) + cv.check_greater_than('source_rejection_fraction', source_rejection_fraction, 0) + cv.check_less_than('source_rejection_fraction', source_rejection_fraction, 1) + self._source_rejection_fraction = source_rejection_fraction + def _create_run_mode_subelement(self, root): elem = ET.SubElement(root, "run_mode") elem.text = self._run_mode.value @@ -1685,6 +1701,11 @@ class Settings: subelement = ET.SubElement(element, key) subelement.text = str(value) + def _create_source_rejection_fraction_subelement(self, root): + if self._source_rejection_fraction is not None: + element = ET.SubElement(root, "source_rejection_fraction") + element.text = str(self._source_rejection_fraction) + def _eigenvalue_from_xml_element(self, root): elem = root.find('eigenvalue') if elem is not None: @@ -2104,6 +2125,11 @@ class Settings: if text is not None: self.use_decay_photons = text in ('true', '1') + def _source_rejection_fraction_from_xml_element(self, root): + text = get_text(root, 'source_rejection_fraction') + if text is not None: + self.source_rejection_fraction = float(text) + def to_xml_element(self, mesh_memo=None): """Create a 'settings' element to be written to an XML file. @@ -2171,6 +2197,7 @@ class Settings: self._create_max_tracks_subelement(element) self._create_random_ray_subelement(element, mesh_memo) self._create_use_decay_photons_subelement(element) + self._create_source_rejection_fraction_subelement(element) # Clean the indentation in the file to be user-readable clean_indentation(element) @@ -2279,6 +2306,7 @@ class Settings: settings._max_tracks_from_xml_element(elem) settings._random_ray_from_xml_element(elem) settings._use_decay_photons_from_xml_element(elem) + settings._source_rejection_fraction_from_xml_element(elem) return settings diff --git a/src/error.cpp b/src/error.cpp index 566950a97..f99f5935f 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -110,23 +110,26 @@ void write_message(const std::string& message, int level) void fatal_error(const std::string& message, int err) { +#pragma omp critical(FatalError) + { #ifdef _POSIX_VERSION - // Make output red if user is in a terminal - if (isatty(STDERR_FILENO)) { - std::cerr << "\033[0;31m"; - } + // Make output red if user is in a terminal + if (isatty(STDERR_FILENO)) { + std::cerr << "\033[0;31m"; + } #endif - // Write error message - std::cerr << " ERROR: "; - output(message, std::cerr, 8); + // Write error message + std::cerr << " ERROR: "; + output(message, std::cerr, 8); #ifdef _POSIX_VERSION - // Reset color for terminal - if (isatty(STDERR_FILENO)) { - std::cerr << "\033[0m"; - } + // Reset color for terminal + if (isatty(STDERR_FILENO)) { + std::cerr << "\033[0m"; + } #endif + } #ifdef OPENMC_MPI MPI_Abort(mpi::intracomm, err); diff --git a/src/finalize.cpp b/src/finalize.cpp index 54aa1d1d9..9cbebc878 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -119,6 +119,7 @@ int openmc_finalize() settings::run_CE = true; settings::run_mode = RunMode::UNSET; settings::source_latest = false; + settings::source_rejection_fraction = 0.05; settings::source_separate = false; settings::source_write = true; settings::ssw_cell_id = C_NONE; diff --git a/src/settings.cpp b/src/settings.cpp index c8230a10f..9afe74361 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -124,6 +124,7 @@ RunMode run_mode {RunMode::UNSET}; SolverType solver_type {SolverType::MONTE_CARLO}; std::unordered_set sourcepoint_batch; std::unordered_set statepoint_batch; +double source_rejection_fraction {0.05}; std::unordered_set source_write_surf_id; int64_t ssw_max_particles; int64_t ssw_max_files; @@ -644,6 +645,12 @@ void read_settings_xml(pugi::xml_node root) write_initial_source = get_node_value_bool(root, "write_initial_source"); } + // Get relative number of lost particles + if (check_for_node(root, "source_rejection_fraction")) { + source_rejection_fraction = + std::stod(get_node_value(root, "source_rejection_fraction")); + } + // Survival biasing if (check_for_node(root, "survival_biasing")) { survival_biasing = get_node_value_bool(root, "survival_biasing"); diff --git a/src/source.cpp b/src/source.cpp index 8e6eb4f11..6ee0b5603 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -157,11 +157,28 @@ void Source::read_constraints(pugi::xml_node node) } } +void check_rejection_fraction(int64_t n_reject, int64_t n_accept) +{ + // Don't check unless we've hit a minimum number of total sites rejected + if (n_reject < EXTSRC_REJECT_THRESHOLD) + return; + + // Compute fraction of accepted sites and compare against minimum + double fraction = static_cast(n_accept) / n_reject; + if (fraction <= settings::source_rejection_fraction) { + fatal_error(fmt::format( + "Too few source sites satisfied the constraints (minimum source " + "rejection fraction = {}). Please check your source definition or " + "set a lower value of Settings.source_rejection_fraction.", + settings::source_rejection_fraction)); + } +} + SourceSite Source::sample_with_constraints(uint64_t* seed) const { bool accepted = false; - static int n_reject = 0; - static int n_accept = 0; + static int64_t n_reject = 0; + static int64_t n_accept = 0; SourceSite site; while (!accepted) { @@ -176,13 +193,9 @@ SourceSite Source::sample_with_constraints(uint64_t* seed) const satisfies_energy_constraints(site.E) && satisfies_time_constraints(site.time); if (!accepted) { + // Increment number of rejections and check against minimum fraction ++n_reject; - if (n_reject >= EXTSRC_REJECT_THRESHOLD && - static_cast(n_accept) / n_reject <= - EXTSRC_REJECT_FRACTION) { - fatal_error("More than 95% of external source sites sampled were " - "rejected. Please check your source definition."); - } + check_rejection_fraction(n_reject, n_accept); // For the "kill" strategy, accept particle but set weight to 0 so that // it is terminated immediately @@ -337,8 +350,8 @@ SourceSite IndependentSource::sample(uint64_t* seed) const // Repeat sampling source location until a good site has been accepted bool accepted = false; - static int n_reject = 0; - static int n_accept = 0; + static int64_t n_reject = 0; + static int64_t n_accept = 0; while (!accepted) { @@ -351,12 +364,7 @@ SourceSite IndependentSource::sample(uint64_t* seed) const // Check for rejection if (!accepted) { ++n_reject; - if (n_reject >= EXTSRC_REJECT_THRESHOLD && - static_cast(n_accept) / n_reject <= EXTSRC_REJECT_FRACTION) { - fatal_error("More than 95% of external source sites sampled were " - "rejected. Please check your external source's spatial " - "definition."); - } + check_rejection_fraction(n_reject, n_accept); } } @@ -381,18 +389,12 @@ SourceSite IndependentSource::sample(uint64_t* seed) const site.E = energy_->sample(seed); // Resample if energy falls above maximum particle energy - if (site.E < data::energy_max[p] and + if (site.E < data::energy_max[p] && (satisfies_energy_constraints(site.E))) break; n_reject++; - if (n_reject >= EXTSRC_REJECT_THRESHOLD && - static_cast(n_accept) / n_reject <= EXTSRC_REJECT_FRACTION) { - fatal_error( - "More than 95% of external source sites sampled were " - "rejected. Please check your external source energy spectrum " - "definition."); - } + check_rejection_fraction(n_reject, n_accept); } // Sample particle creation time diff --git a/tests/unit_tests/test_settings.py b/tests/unit_tests/test_settings.py index 397d70434..7f202bcdc 100644 --- a/tests/unit_tests/test_settings.py +++ b/tests/unit_tests/test_settings.py @@ -66,8 +66,8 @@ def test_export_to_xml(run_in_tmpdir): space=openmc.stats.Box((-1., -1., -1.), (1., 1., 1.)) ) } - s.max_particle_events = 100 + s.source_rejection_fraction = 0.01 # Make sure exporting XML works s.export_to_xml() @@ -130,7 +130,7 @@ def test_export_to_xml(run_in_tmpdir): assert s.log_grid_bins == 2000 assert not s.photon_transport assert s.electron_treatment == 'led' - assert s.write_initial_source == True + assert s.write_initial_source assert len(s.volume_calculations) == 1 vol = s.volume_calculations[0] assert vol.domain_type == 'cell' @@ -144,3 +144,4 @@ def test_export_to_xml(run_in_tmpdir): assert s.random_ray['distance_active'] == 100.0 assert s.random_ray['ray_source'].space.lower_left == [-1., -1., -1.] assert s.random_ray['ray_source'].space.upper_right == [1., 1., 1.] + assert s.source_rejection_fraction == 0.01 diff --git a/tests/unit_tests/test_source.py b/tests/unit_tests/test_source.py index c88fbcbe6..bb8a1b785 100644 --- a/tests/unit_tests/test_source.py +++ b/tests/unit_tests/test_source.py @@ -264,21 +264,36 @@ def test_constraints_file(sphere_box_model, run_in_tmpdir): @pytest.mark.skipif(config['mpi'], reason='Not compatible with MPI') -def test_rejection_limit(sphere_box_model, run_in_tmpdir): - model, cell1 = sphere_box_model[:2] +def test_rejection_fraction(run_in_tmpdir): + mat = openmc.Material() + mat.add_nuclide('H1', 1.0) + w = 0.25 + rpp1 = openmc.model.RectangularParallelepiped( + -w/2, w/2, -w/2, w/2, -w/2, w/2) + rpp2 = openmc.model.RectangularParallelepiped( + -0.5, 0.5, -0.5, 0.5, -0.5, 0.5, boundary_type='vacuum') + cell1 = openmc.Cell(fill=mat, region=-rpp1) + cell2 = openmc.Cell(region=+rpp1 & -rpp2) + model = openmc.Model() + model.geometry = openmc.Geometry([cell1, cell2]) - # Define a point source that will get rejected 100% of the time + # Create a box source over a 1 cm³ volume that is constrained to the source + # cell of volume (0.25 cm)³ = 0.0125 cm³, which means the default rejection + # fraction of 0.05 won't work + model.settings.particles = 1000 + model.settings.batches = 1 + model.settings.run_mode = 'fixed source' model.settings.source = openmc.IndependentSource( - space=openmc.stats.Point((-3., 0., 0.)), + space=openmc.stats.Box(*(-rpp2).bounding_box), constraints={'domains': [cell1]} ) - - # Confirm that OpenMC doesn't run in an infinite loop. Note that this may - # work when running with MPI since it won't necessarily capture the error - # message correctly - with pytest.raises(RuntimeError, match="rejected"): + with pytest.raises(RuntimeError, match='Too few source sites'): model.run(openmc_exec=config['exe']) + # With a source rejection fraction below 0.0125, the simulation should run + model.settings.source_rejection_fraction = 0.005 + model.run(openmc_exec=config['exe']) + def test_exceptions(): From 2eeba89992ee8832147957ec0e330aa363bf189e Mon Sep 17 00:00:00 2001 From: John Tramm Date: Wed, 11 Jun 2025 12:41:38 -0500 Subject: [PATCH 040/373] Apply Max Number of Events Check to Random Rays (#3438) Co-authored-by: Jonathan Shimwell --- src/random_ray/random_ray.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 27819591c..36eab0628 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -265,6 +265,12 @@ uint64_t RandomRay::transport_history_based_single_ray() if (!alive()) break; event_cross_surface(); + // If ray has too many events, display warning and kill it + if (n_event() >= settings::max_particle_events) { + warning("Ray " + std::to_string(id()) + + " underwent maximum number of events, terminating ray."); + wgt() = 0.0; + } } return n_event(); From e678b1a057e4dfe079ee27fd73886a8b2249f0c5 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 12 Jun 2025 01:54:04 +0300 Subject: [PATCH 041/373] Fix raytrace infinite loop. (#3423) Co-authored-by: Paul Romano --- src/mesh.cpp | 9 +++++++-- tests/unit_tests/test_mesh.py | 33 +++++++++++++++++++++++++++++++++ 2 files changed, 40 insertions(+), 2 deletions(-) diff --git a/src/mesh.cpp b/src/mesh.cpp index d61058525..becbbd3fd 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -989,7 +989,7 @@ void StructuredMesh::raytrace_mesh( // For all directions outside the mesh, find the distance that we need // to travel to reach the next surface. Use the largest distance, as // only this will cross all outer surfaces. - int k_max {0}; + int k_max {-1}; for (int k = 0; k < n; ++k) { if ((ijk[k] < 1 || ijk[k] > shape_[k]) && (distances[k].distance > traveled_distance)) { @@ -997,6 +997,10 @@ void StructuredMesh::raytrace_mesh( k_max = k; } } + // Assure some distance is traveled + if (k_max == -1) { + traveled_distance += TINY_BIT; + } // If r1 is not inside the mesh, exit here if (traveled_distance >= total_distance) @@ -1011,7 +1015,7 @@ void StructuredMesh::raytrace_mesh( } // If inside the mesh, Tally inward current - if (in_mesh) + if (in_mesh && k_max >= 0) tally.surface(ijk, k_max, !distances[k_max].max_surface, true); } } @@ -1207,6 +1211,7 @@ StructuredMesh::MeshDistance RegularMesh::distance_to_grid_boundary( d.next_index--; d.distance = (negative_grid_boundary(ijk, i) - r0[i]) / u[i]; } + return d; } diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index 49556fce3..3c8e988c0 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -618,3 +618,36 @@ def test_mesh_material_volumes_serialize(): assert new_volumes.by_element(1) == [(None, 1.0)] assert new_volumes.by_element(2) == [(2, 0.5), (1, 0.5)] assert new_volumes.by_element(3) == [(2, 1.0)] + + +def test_raytrace_mesh_infinite_loop(): + # Create a model with one large spherical cell + sphere = openmc.Sphere(r=100, boundary_type='vacuum') + cell = openmc.Cell(region=-sphere) + model = openmc.Model() + model.geometry = openmc.Geometry([cell]) + + # Create a regular mesh and associated tally + mesh_surface = openmc.RegularMesh() + mesh_surface.lower_left = (-30, -30, 30) + mesh_surface.upper_right = (30, 30, 60) + mesh_surface.dimension = (1, 1, 1) + reg_filter = openmc.MeshSurfaceFilter(mesh_surface) + mesh_surface_tally = openmc.Tally() + mesh_surface_tally.filters = [reg_filter] + mesh_surface_tally.scores = ['current'] + model.tallies = [mesh_surface_tally] + + # Define a source such that the z position is on a mesh boundary with a very + # small directional cosine in the z direction + polar = openmc.stats.delta_function(1.75e-7) + azimuthal = openmc.stats.Uniform(0.0, 2.0*pi) + model.settings.source = openmc.IndependentSource( + angle=openmc.stats.PolarAzimuthal(polar, azimuthal) + ) + model.settings.run_mode = 'fixed source' + model.settings.particles = 10 + model.settings.batches = 1 + + # Run the model; this should not cause an infinite loop + model.run() From 6c9c69628cbab69ecd46dc50c2585ab9fd5251f6 Mon Sep 17 00:00:00 2001 From: April Novak Date: Thu, 12 Jun 2025 11:49:59 -0500 Subject: [PATCH 042/373] update units for flux (#3441) --- docs/source/methods/random_ray.rst | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/docs/source/methods/random_ray.rst b/docs/source/methods/random_ray.rst index 41f95f0a9..5e17316aa 100644 --- a/docs/source/methods/random_ray.rst +++ b/docs/source/methods/random_ray.rst @@ -109,9 +109,7 @@ terms on the right hand side. In Equation :eq:`transport`, :math:`\psi` is the angular neutron flux. This parameter represents the total distance traveled by all neutrons in a particular direction inside of a control volume per second, and is often given in units of -:math:`1/(\text{cm}^{2} \text{s})`. As OpenMC does not support time dependence -in the random ray solver mode, we consider the steady state equation, where the -units of flux become :math:`1/\text{cm}^{2}`. The angular direction unit vector, +:math:`1/(\text{cm}^{2} \text{s})`. The angular direction unit vector, :math:`\mathbf{\Omega}`, represents the direction of travel for the neutron. The spatial position vector, :math:`\mathbf{r}`, represents the location within the simulation. The neutron energy, :math:`E`, or speed in continuous space, is From f81962c960929edc055198527d544db36f150747 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 12 Jun 2025 23:02:35 +0200 Subject: [PATCH 043/373] Allowing chain_file to be chain object to save reloading time (#3436) Co-authored-by: Paul Romano --- openmc/deplete/abc.py | 11 +++--- openmc/deplete/chain.py | 38 ++++++++++++++++++- openmc/deplete/coupled_operator.py | 6 +-- openmc/deplete/d1s.py | 15 ++++---- openmc/deplete/independent_operator.py | 12 +++--- openmc/deplete/microxs.py | 35 +++++------------ openmc/deplete/openmc_operator.py | 6 +-- tests/unit_tests/test_d1s.py | 3 +- .../test_deplete_coupled_operator.py | 6 ++- .../test_deplete_independent_operator.py | 5 ++- 10 files changed, 81 insertions(+), 56 deletions(-) diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index 4b43dd221..e6d4c1512 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -24,7 +24,7 @@ from openmc.mpi import comm from openmc.utility_funcs import change_directory from openmc import Material from .stepresult import StepResult -from .chain import Chain +from .chain import _get_chain from .results import Results, _SECONDS_PER_MINUTE, _SECONDS_PER_HOUR, \ _SECONDS_PER_DAY, _SECONDS_PER_JULIAN_YEAR from .pool import deplete @@ -126,8 +126,8 @@ class TransportOperator(ABC): Parameters ---------- - chain_file : str - Path to the depletion chain XML file + chain_file : PathLike or Chain + Path to the depletion chain XML file or instance of openmc.deplete.Chain. fission_q : dict, optional Dictionary of nuclides and their fission Q values [eV]. If not given, values will be pulled from the ``chain_file``. @@ -145,11 +145,12 @@ class TransportOperator(ABC): The depletion chain information necessary to form matrices and tallies. """ - def __init__(self, chain_file, fission_q=None, prev_results=None): + def __init__(self, chain_file=None, fission_q=None, prev_results=None): self.output_dir = '.' # Read depletion chain - self.chain = Chain.from_xml(chain_file, fission_q) + self.chain = _get_chain(chain_file, fission_q) + if prev_results is None: self.prev_res = None else: diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 9f234683a..07db48799 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -17,8 +17,9 @@ from typing import List import lxml.etree as ET import scipy.sparse as sp -from openmc.checkvalue import check_type, check_greater_than +from openmc.checkvalue import check_type, check_greater_than, PathLike from openmc.data import gnds_name, zam +from openmc.exceptions import DataError from .nuclide import FissionYieldDistribution, Nuclide import openmc.data @@ -1246,3 +1247,38 @@ class Chain: found.update(isotopes) return found + + +def _get_chain( + chain_file: PathLike | Chain | None = None, + fission_q: dict | None = None +) -> Chain: + """Get a depletion chain from a file or the runtime configuration. + + Parameters + ---------- + chain_file : PathLike or Chain, optional + Path to depletion chain XML file, a Chain instance, or None to use + the file specified in ``openmc.config['chain_file']``. + fission_q : dict, optional + Dictionary of nuclides and their fission Q values [eV]. If not given, + values will be pulled from the ``chain_file``. + + Returns + ------- + Chain + Depletion chain instance. + """ + if isinstance(chain_file, Chain): + return chain_file + elif isinstance(chain_file, PathLike | None): + if chain_file is None: + chain_file = openmc.config.get('chain_file') + if 'chain_file' not in openmc.config: + raise DataError( + "No depletion chain specified and could not find depletion " + "chain in openmc.config['chain_file']" + ) + return Chain.from_xml(chain_file, fission_q) + else: + raise TypeError("chain_file must be path-like, a Chain, or None") diff --git a/openmc/deplete/coupled_operator.py b/openmc/deplete/coupled_operator.py index 7ecfd5a08..34bb28b49 100644 --- a/openmc/deplete/coupled_operator.py +++ b/openmc/deplete/coupled_operator.py @@ -102,9 +102,9 @@ class CoupledOperator(OpenMCOperator): ---------- model : openmc.model.Model OpenMC model object - chain_file : str, optional - Path to the depletion chain XML file. Defaults to - ``openmc.config['chain_file']``. + chain_file : PathLike or Chain, optional + Path to the depletion chain XML file or instance of openmc.deplete.Chain. + Defaults to ``openmc.config['chain_file']``. prev_results : Results, optional Results from a previous depletion calculation. If this argument is specified, the depletion calculation will start from the latest state diff --git a/openmc/deplete/d1s.py b/openmc/deplete/d1s.py index 0a1ed74b1..e9f8bfe79 100644 --- a/openmc/deplete/d1s.py +++ b/openmc/deplete/d1s.py @@ -14,19 +14,20 @@ import numpy as np import openmc from openmc.data import half_life from .abc import _normalize_timesteps -from .chain import Chain +from .chain import Chain, _get_chain +from ..checkvalue import PathLike -def get_radionuclides(model: openmc.Model, chain_file: str | None = None) -> list[str]: +def get_radionuclides(model: openmc.Model, chain_file: PathLike | Chain | None = None) -> list[str]: """Determine all radionuclides that can be produced during D1S. Parameters ---------- model : openmc.Model Model that should be used for determining what nuclides are present - chain_file : str, optional - Which chain file to use for inspecting decay data. If None is passed, - defaults to ``openmc.config['chain_file']`` + chain_file : PathLike | Chain + Path to the depletion chain XML file or instance of openmc.deplete.Chain. + Used for inspecting decay data. Defaults to ``openmc.config['chain_file']`` Returns ------- @@ -39,9 +40,7 @@ def get_radionuclides(model: openmc.Model, chain_file: str | None = None) -> lis for nuc in mat.get_nuclides()} # Load chain file - if chain_file is None: - chain_file = openmc.config['chain_file'] - chain = Chain.from_xml(chain_file) + chain = _get_chain(chain_file) radionuclides = set() for nuclide in chain.nuclides: diff --git a/openmc/deplete/independent_operator.py b/openmc/deplete/independent_operator.py index b3fe9a78f..3eb50b05e 100644 --- a/openmc/deplete/independent_operator.py +++ b/openmc/deplete/independent_operator.py @@ -50,9 +50,9 @@ class IndependentOperator(OpenMCOperator): Cross sections in [b] for each domain. If the :class:`~openmc.deplete.MicroXS` object is empty, a decay-only calculation will be run. - chain_file : str - Path to the depletion chain XML file. Defaults to - ``openmc.config['chain_file']``. + chain_file : PathLike or Chain, optional + Path to the depletion chain XML file or instance of openmc.deplete.Chain. + Defaults to ``openmc.config['chain_file']``. keff : 2-tuple of float, optional keff eigenvalue and uncertainty from transport calculation. prev_results : Results, optional @@ -179,9 +179,9 @@ class IndependentOperator(OpenMCOperator): micro_xs : MicroXS Cross sections in [b]. If the :class:`~openmc.deplete.MicroXS` object is empty, a decay-only calculation will be run. - chain_file : str, optional - Path to the depletion chain XML file. Defaults to - ``openmc.config['chain_file']``. + chain_file : PathLike or Chain, optional + Path to the depletion chain XML file or instance of + openmc.deplete.Chain. Defaults to ``openmc.config['chain_file']``. nuc_units : {'atom/cm3', 'atom/b-cm'}, optional Units for nuclide concentration. keff : 2-tuple of float, optional diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index 686d3bc38..d478db11b 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -12,13 +12,12 @@ import pandas as pd import numpy as np from openmc.checkvalue import check_type, check_value, check_iterable_type, PathLike -from openmc.exceptions import DataError from openmc.utility_funcs import change_directory from openmc import StatePoint from openmc.mgxs import GROUP_STRUCTURES from openmc.data import REACTION_MT import openmc -from .chain import Chain, REACTIONS +from .chain import Chain, REACTIONS, _get_chain from .coupled_operator import _find_cross_sections, _get_nuclides_with_data import openmc.lib from openmc.mpi import comm @@ -28,24 +27,13 @@ _valid_rxns.append('fission') _valid_rxns.append('damage-energy') -def _resolve_chain_file_path(chain_file: str | None): - if chain_file is None: - chain_file = openmc.config.get('chain_file') - if 'chain_file' not in openmc.config: - raise DataError( - "No depletion chain specified and could not find depletion " - "chain in openmc.config['chain_file']" - ) - return chain_file - - def get_microxs_and_flux( model: openmc.Model, domains, nuclides: Iterable[str] | None = None, reactions: Iterable[str] | None = None, energies: Iterable[float] | str | None = None, - chain_file: PathLike | None = None, + chain_file: PathLike | Chain | None = None, run_kwargs=None ) -> tuple[list[np.ndarray], list[MicroXS]]: """Generate a microscopic cross sections and flux from a Model @@ -66,9 +54,9 @@ def get_microxs_and_flux( reactions listed in the depletion chain file are used. energies : iterable of float or str Energy group boundaries in [eV] or the name of the group structure - chain_file : str, optional - Path to the depletion chain XML file that will be used in depletion - simulation. Used to determine cross sections for materials not + chain_file : PathLike or Chain, optional + Path to the depletion chain XML file or an instance of + openmc.deplete.Chain. Used to determine cross sections for materials not present in the inital composition. Defaults to ``openmc.config['chain_file']``. run_kwargs : dict, optional @@ -86,8 +74,7 @@ def get_microxs_and_flux( original_tallies = model.tallies # Determine what reactions and nuclides are available in chain - chain_file = _resolve_chain_file_path(chain_file) - chain = Chain.from_xml(chain_file) + chain = _get_chain(chain_file) if reactions is None: reactions = chain.reactions if not nuclides: @@ -245,9 +232,9 @@ class MicroXS: Energy group boundaries in [eV] or the name of the group structure multi_group_flux : iterable of float Energy-dependent multigroup flux values - chain_file : str, optional - Path to the depletion chain XML file that will be used in depletion - simulation. Defaults to ``openmc.config['chain_file']``. + chain_file : PathLike or Chain, optional + Path to the depletion chain XML file or an instance of + openmc.deplete.Chain. Defaults to ``openmc.config['chain_file']``. temperature : int, optional Temperature for cross section evaluation in [K]. nuclides : list of str, optional @@ -278,9 +265,7 @@ class MicroXS: if len(multigroup_flux) != len(energies) - 1: raise ValueError('Length of flux array should be len(energies)-1') - chain_file_path = _resolve_chain_file_path(chain_file) - chain = Chain.from_xml(chain_file_path) - + chain = _get_chain(chain_file) cross_sections = _find_cross_sections(model=None) nuclides_with_data = _get_nuclides_with_data(cross_sections) diff --git a/openmc/deplete/openmc_operator.py b/openmc/deplete/openmc_operator.py index 4ef867372..2d7694093 100644 --- a/openmc/deplete/openmc_operator.py +++ b/openmc/deplete/openmc_operator.py @@ -36,9 +36,9 @@ class OpenMCOperator(TransportOperator): cross_sections : str or list of MicroXS Path to continuous energy cross section library, or list of objects containing cross sections. - chain_file : str, optional - Path to the depletion chain XML file. Defaults to - openmc.config['chain_file']. + chain_file : PathLike or Chain, optional + Path to the depletion chain XML file or instance of openmc.deplete.Chain. + Defaults to ``openmc.config['chain_file']``. prev_results : Results, optional Results from a previous depletion calculation. If this argument is specified, the depletion calculation will start from the latest state diff --git a/tests/unit_tests/test_d1s.py b/tests/unit_tests/test_d1s.py index 7c92dd6d9..115759489 100644 --- a/tests/unit_tests/test_d1s.py +++ b/tests/unit_tests/test_d1s.py @@ -22,7 +22,8 @@ def model(): def test_get_radionuclides(model): # Check that radionuclides are correct and are unstable - nuclides = d1s.get_radionuclides(model, CHAIN_PATH) + chain = openmc.deplete.Chain.from_xml(CHAIN_PATH) + nuclides = d1s.get_radionuclides(model, chain) assert sorted(nuclides) == [ 'Co58', 'Co60', 'Co61', 'Co62', 'Co64', 'Fe55', 'Fe59', 'Fe61', 'Ni57', 'Ni59', 'Ni63', 'Ni65' diff --git a/tests/unit_tests/test_deplete_coupled_operator.py b/tests/unit_tests/test_deplete_coupled_operator.py index ba291e07d..119a15923 100644 --- a/tests/unit_tests/test_deplete_coupled_operator.py +++ b/tests/unit_tests/test_deplete_coupled_operator.py @@ -5,7 +5,7 @@ from pathlib import Path import pytest -from openmc.deplete import CoupledOperator +from openmc.deplete import CoupledOperator, Chain import openmc import numpy as np @@ -106,11 +106,13 @@ def test_diff_volume_method_match_cell(model_with_volumes): def test_diff_volume_method_divide_equally(model_with_volumes): """Tests the volumes assigned to the materials are divided equally""" + chain = Chain.from_xml(CHAIN_PATH) + operator = openmc.deplete.CoupledOperator( model=model_with_volumes, diff_burnable_mats=True, diff_volume_method='divide equally', - chain_file=CHAIN_PATH + chain_file=chain ) all_cells = list(operator.model.geometry.get_all_cells().values()) diff --git a/tests/unit_tests/test_deplete_independent_operator.py b/tests/unit_tests/test_deplete_independent_operator.py index c765d0650..aca83399a 100644 --- a/tests/unit_tests/test_deplete_independent_operator.py +++ b/tests/unit_tests/test_deplete_independent_operator.py @@ -7,7 +7,7 @@ from pathlib import Path import pytest from openmc import Material -from openmc.deplete import IndependentOperator, MicroXS +from openmc.deplete import IndependentOperator, MicroXS, Chain CHAIN_PATH = Path(__file__).parents[1] / "chain_simple.xml" ONE_GROUP_XS = Path(__file__).parents[1] / "micro_xs_simple.csv" @@ -25,8 +25,9 @@ def test_operator_init(): 'O17': 1.7588724018066158e+19} flux = 1.0 micro_xs = MicroXS.from_csv(ONE_GROUP_XS) + chain = Chain.from_xml(CHAIN_PATH) IndependentOperator.from_nuclides( - volume, nuclides, flux, micro_xs, CHAIN_PATH, nuc_units='atom/cm3') + volume, nuclides, flux, micro_xs, chain, nuc_units='atom/cm3') fuel = Material(name="uo2") fuel.add_element("U", 1, percent_type="ao", enrichment=4.25) From aeb1052c1907e4d12890fcbbc2bb53ee3c737aa3 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Thu, 12 Jun 2025 19:54:35 -0500 Subject: [PATCH 044/373] Fix Resetting of Auto IDs When Generating MGXS (#3437) --- openmc/model/model.py | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index c19c8ac9f..7e679d10a 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1552,7 +1552,6 @@ class Model: "if a material has a k-infinity > 1.0.") mgxs_sets = [] for material in self.materials: - openmc.reset_auto_ids() model = openmc.Model() # Set materials on the model @@ -1749,7 +1748,6 @@ class Model: directory : str Directory to run the simulation in, so as to contain XML files. """ - openmc.reset_auto_ids() model = openmc.Model() model.materials = self.materials @@ -1861,7 +1859,6 @@ class Model: directory : PathLike Directory to run the simulation in, so as to contain XML files. """ - openmc.reset_auto_ids() model = copy.deepcopy(self) model.tallies = openmc.Tallies() @@ -1973,7 +1970,7 @@ class Model: # Make sure all materials have a name, and that the name is a valid HDF5 # dataset name for material in self.materials: - if material.name is None: + if not material.name or not material.name.strip(): material.name = f"material {material.id}" material.name = re.sub(r'[^a-zA-Z0-9]', '_', material.name) From b11eb02655ab0112ce6001546c9311692d08c9b2 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 13 Jun 2025 15:38:16 -0500 Subject: [PATCH 045/373] Change Dockerfile from debian:bookworm-slim to ubuntu:24.04 (#3442) --- Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Dockerfile b/Dockerfile index 1ae615a50..9745f1512 100644 --- a/Dockerfile +++ b/Dockerfile @@ -24,7 +24,7 @@ ARG compile_cores=1 ARG build_dagmc=off ARG build_libmesh=off -FROM debian:bookworm-slim AS dependencies +FROM ubuntu:24.04 AS dependencies ARG compile_cores ARG build_dagmc From 23eab2c89bb6537cf3bf264215b38c6013a518e0 Mon Sep 17 00:00:00 2001 From: Jan Malec Date: Sat, 14 Jun 2025 08:39:31 +0200 Subject: [PATCH 046/373] Allow specifying number of equiprobable angles for thermal scattering data generation (#3346) Co-authored-by: Paul Romano --- openmc/data/njoy.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/openmc/data/njoy.py b/openmc/data/njoy.py index e025cff0d..4c538bd6e 100644 --- a/openmc/data/njoy.py +++ b/openmc/data/njoy.py @@ -201,12 +201,12 @@ acer / %%%%%%%%%%%%%%%%%%%%%%%% Write out in ACE format %%%%%%%%%%%%%%%%%%%%%%%% _THERMAL_TEMPLATE_THERMR = """ thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (free gas) %%%%%%%%%%%%%%% 0 {nthermr1_in} {nthermr1} -0 {mat} 12 {num_temp} 1 0 {iform} 1 221 1/ +0 {mat} {nbin} {num_temp} 1 0 {iform} 1 221 1/ {temps} {error} {energy_max} thermr / %%%%%%%%%%%%%%%% Add thermal scattering data (bound) %%%%%%%%%%%%%%%%%% {nthermal_endf} {nthermr2_in} {nthermr2} -{mat_thermal} {mat} 16 {num_temp} {inelastic} {elastic} {iform} {natom} 222 1/ +{mat_thermal} {mat} {nbin} {num_temp} {inelastic} {elastic} {iform} {natom} 222 1/ {temps} {error} {energy_max} """ @@ -495,7 +495,7 @@ def make_ace(filename, temperatures=None, acer=True, xsdir=None, def make_ace_thermal(filename, filename_thermal, temperatures=None, ace=None, xsdir=None, output_dir=None, error=0.001, iwt=2, evaluation=None, evaluation_thermal=None, - table_name=None, zaids=None, nmix=None, **kwargs): + table_name=None, zaids=None, nmix=None, nbin=16, **kwargs): """Generate thermal scattering ACE file from ENDF files Parameters @@ -532,6 +532,8 @@ def make_ace_thermal(filename, filename_thermal, temperatures=None, ZAIDs that the thermal scattering data applies to nmix : int, optional Number of atom types in mixed moderator + nbin : int, optional + Number of equi-probable angles **kwargs Keyword arguments passed to :func:`openmc.data.njoy.run` From 7a1cafa6c17d456dabdd4a2aa33fd5e586e98794 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 18 Jun 2025 00:36:35 +0200 Subject: [PATCH 047/373] adding plot function to DAGMCUnvierse (#3451) Co-authored-by: Paul Romano --- openmc/dagmc.py | 16 ++++++++++++++++ tests/unit_tests/dagmc/test_plot.py | 14 +++++++++++--- 2 files changed, 27 insertions(+), 3 deletions(-) diff --git a/openmc/dagmc.py b/openmc/dagmc.py index 8ab0aaf69..3f20fb0ac 100644 --- a/openmc/dagmc.py +++ b/openmc/dagmc.py @@ -13,6 +13,7 @@ from .checkvalue import check_type, check_value from .surface import _BOUNDARY_TYPES from .bounding_box import BoundingBox from .utility_funcs import input_path +from .plots import add_plot_params class DAGMCUniverse(openmc.UniverseBase): @@ -566,6 +567,21 @@ class DAGMCUniverse(openmc.UniverseBase): fill = mats_per_id[dag_cell.fill.id] if dag_cell.fill else None self.add_cell(openmc.DAGMCCell(cell_id=dag_cell_id, fill=fill)) + @add_plot_params + def plot(self, *args, **kwargs): + """Display a slice plot of the DAGMCUniverse. + """ + model = openmc.Model() + model.geometry = openmc.Geometry(self) + + for mat_name in self.material_names: + material = openmc.Material(name=mat_name) + # Placeholder nuclide to ensure material is not empty + material.add_nuclide('H1', 1.0) + model.materials.append(material) + + return model.plot(*args, **kwargs) + class DAGMCCell(openmc.Cell): """A cell class for DAGMC-based geometries. diff --git a/tests/unit_tests/dagmc/test_plot.py b/tests/unit_tests/dagmc/test_plot.py index 83f6df767..d768ba508 100644 --- a/tests/unit_tests/dagmc/test_plot.py +++ b/tests/unit_tests/dagmc/test_plot.py @@ -7,9 +7,9 @@ pytestmark = pytest.mark.skipif( not openmc.lib._dagmc_enabled(), reason="DAGMC CAD geometry is not enabled." ) -def test_plotting_dagmc_geometry(request): - """Test plotting a DAGMC geometry with OpenMC. This is different to CSG - geometry plotting as the path to the DAGMC file needs handling.""" +def test_plotting_dagmc_model(request): + """Test plotting a DAGMC model with OpenMC. This is different to CSG + model plotting as the path to the DAGMC file needs handling.""" dag_universe = openmc.DAGMCUniverse(request.path.parent / 'dagmc.h5m') csg_with_dag_inside = dag_universe.bounded_universe() @@ -30,3 +30,11 @@ def test_plotting_dagmc_geometry(request): model.settings.particles = 50 model.plot() + + +def test_plotting_dagmc_universe(request): + """Test plotting a DAGMCUniverse with OpenMC. This is different to plotting + UniverseBase as the materials are not defined withing the DAGMCUniverse.""" + + dag_universe = openmc.DAGMCUniverse(request.path.parent / 'dagmc.h5m') + dag_universe.plot() From f31130d36798aef0ca7bed6a73e24a9281c6c51c Mon Sep 17 00:00:00 2001 From: John Tramm Date: Wed, 18 Jun 2025 06:34:56 -0500 Subject: [PATCH 048/373] Prevent Adjoint Sources from Trending towards Infinity (#3449) --- include/openmc/constants.h | 5 ++++ src/random_ray/flat_source_domain.cpp | 43 +++++++++++++++++++++------ 2 files changed, 39 insertions(+), 9 deletions(-) diff --git a/include/openmc/constants.h b/include/openmc/constants.h index 252194528..ae7056079 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -63,6 +63,11 @@ constexpr int MAX_SAMPLE {100000}; // source region in the random ray solver constexpr double MIN_HITS_PER_BATCH {1.5}; +// The minimum flux value to be considered non-zero when computing adjoint +// sources. Positive values below this cutoff will be treated as zero, so as to +// prevent extremely large adjoint source terms from being generated. +constexpr double ZERO_FLUX_CUTOFF {1e-22}; + // ============================================================================ // MATH AND PHYSICAL CONSTANTS diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 9df6513ae..7404a0b29 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -304,6 +304,13 @@ int64_t FlatSourceDomain::add_source_to_scalar_flux() set_flux_to_source(sr, g); } } + // Halt if NaN implosion is detected + if (!std::isfinite(source_regions_.scalar_flux_new(sr, g))) { + fatal_error("A source region scalar flux is not finite. " + "This indicates a numerical instability in the " + "simulation. Consider increasing ray density or adjusting " + "the source region mesh."); + } } } @@ -1154,9 +1161,9 @@ void FlatSourceDomain::flatten_xs() m.get_xs(MgxsType::TOTAL, g_out, NULL, NULL, NULL, t, a); sigma_t_.push_back(sigma_t); - double nu_Sigma_f = + double nu_sigma_f = m.get_xs(MgxsType::NU_FISSION, g_out, NULL, NULL, NULL, t, a); - nu_sigma_f_.push_back(nu_Sigma_f); + nu_sigma_f_.push_back(nu_sigma_f); double sigma_f = m.get_xs(MgxsType::FISSION, g_out, NULL, NULL, NULL, t, a); @@ -1164,6 +1171,11 @@ void FlatSourceDomain::flatten_xs() double chi = m.get_xs(MgxsType::CHI_PROMPT, g_out, &g_out, NULL, NULL, t, a); + if (!std::isfinite(chi)) { + // MGXS interface may return NaN in some cases, such as when material + // is fissionable but has very small sigma_f. + chi = 0.0; + } chi_.push_back(chi); for (int g_in = 0; g_in < negroups_; g_in++) { @@ -1191,17 +1203,30 @@ void FlatSourceDomain::flatten_xs() void FlatSourceDomain::set_adjoint_sources(const vector& forward_flux) { - // Set the external source to 1/forward_flux. If the forward flux is negative - // or zero, set the adjoint source to zero, as this is likely a very small - // source region that we don't need to bother trying to vector particles - // towards. Flux negativity in random ray is not related to the flux being - // small in magnitude, but rather due to the source region being physically - // small in volume and thus having a noisy flux estimate. + // Set the adjoint external source to 1/forward_flux. If the forward flux is + // negative, zero, or extremely close to zero, set the adjoint source to zero, + // as this is likely a very small source region that we don't need to bother + // trying to vector particles towards. In the case of flux "being extremely + // close to zero", we define this as being a fixed fraction of the maximum + // forward flux, below which we assume the flux would be physically + // undetectable. + + // First, find the maximum forward flux value + double max_flux = 0.0; +#pragma omp parallel for reduction(max : max_flux) + for (int64_t se = 0; se < n_source_elements(); se++) { + double flux = forward_flux[se]; + if (flux > max_flux) { + max_flux = flux; + } + } + + // Then, compute the adjoint source for each source region #pragma omp parallel for for (int64_t sr = 0; sr < n_source_regions(); sr++) { for (int g = 0; g < negroups_; g++) { double flux = forward_flux[sr * negroups_ + g]; - if (flux <= 0.0) { + if (flux <= ZERO_FLUX_CUTOFF * max_flux) { source_regions_.external_source(sr, g) = 0.0; } else { source_regions_.external_source(sr, g) = 1.0 / flux; From 1c5aa6559be235abeb1c7a4c5d596d5ec617947d Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 18 Jun 2025 18:10:03 +0300 Subject: [PATCH 049/373] fixing expansion of elemental Ta bug (#3443) Co-authored-by: Paul Romano --- openmc/data/data.py | 2 +- openmc/element.py | 9 +++++---- tests/unit_tests/test_element.py | 7 +++++++ 3 files changed, 13 insertions(+), 5 deletions(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index 408adf2e4..8ccc8d263 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -94,7 +94,7 @@ NATURAL_ABUNDANCE = { 'Yb174': 0.32025, 'Yb176': 0.12995, 'Lu175': 0.97401, 'Lu176': 0.02599, 'Hf174': 0.0016, 'Hf176': 0.0526, 'Hf177': 0.186, 'Hf178': 0.2728, 'Hf179': 0.1362, - 'Hf180': 0.3508, 'Ta180': 0.0001201, 'Ta181': 0.9998799, + 'Hf180': 0.3508, 'Ta180_m1': 0.0001201, 'Ta181': 0.9998799, 'W180': 0.0012, 'W182': 0.265, 'W183': 0.1431, 'W184': 0.3064, 'W186': 0.2843, 'Re185': 0.374, 'Re187': 0.626, 'Os184': 0.0002, 'Os186': 0.0159, diff --git a/openmc/element.py b/openmc/element.py index 082bee522..f1d8f5f24 100644 --- a/openmc/element.py +++ b/openmc/element.py @@ -144,8 +144,7 @@ class Element(str): root = tree.getroot() for child in root.findall('library'): nuclide = child.attrib['materials'] - if re.match(r'{}\d+'.format(self), nuclide) and \ - '_m' not in nuclide: + if re.match(r'{}\d+'.format(self), nuclide): library_nuclides.add(nuclide) # Get a set of the mutual and absent nuclides. Convert to lists @@ -185,8 +184,10 @@ class Element(str): for nuclide in absent_nuclides: if nuclide in ['O17', 'O18'] and 'O16' in mutual_nuclides: abundances['O16'] += NATURAL_ABUNDANCE[nuclide] - elif nuclide == 'Ta180' and 'Ta181' in mutual_nuclides: - abundances['Ta181'] += NATURAL_ABUNDANCE[nuclide] + elif nuclide == 'Ta180_m1' and 'Ta180' in library_nuclides: + abundances['Ta180'] = NATURAL_ABUNDANCE[nuclide] + elif nuclide == 'Ta180_m1' and 'Ta181' in mutual_nuclides: + abundances['Ta181'] += NATURAL_ABUNDANCE[nuclide] elif nuclide == 'W180' and 'W182' in mutual_nuclides: abundances['W182'] += NATURAL_ABUNDANCE[nuclide] else: diff --git a/tests/unit_tests/test_element.py b/tests/unit_tests/test_element.py index d3555701e..d91cfaf6e 100644 --- a/tests/unit_tests/test_element.py +++ b/tests/unit_tests/test_element.py @@ -44,6 +44,13 @@ def test_expand_no_isotopes(): element.expand(100.0, 'ao') +def test_expand_ta(): + ref = {'Ta180': 0.01201, 'Ta181': 99.98799} + element = openmc.Element('Ta') + for isotope in element.expand(100.0, 'ao'): + assert isotope[1] == approx(ref[isotope[0]]) + + def test_expand_exceptions(): """ Test that correct exceptions are raised for invalid input """ From 3e32aed2da312a04fb4db2c22648d66d78a0e745 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 18 Jun 2025 20:34:07 +0200 Subject: [PATCH 050/373] Fixing crash when calling Geometry.plot when DAGMCUniverse in geometry (#3455) Co-authored-by: Paul Romano --- openmc/dagmc.py | 11 +---------- openmc/geometry.py | 15 ++++++++++++++- openmc/model/model.py | 14 ++++++++++++++ openmc/universe.py | 8 -------- tests/unit_tests/dagmc/test_plot.py | 21 +++++++++++++++++++++ 5 files changed, 50 insertions(+), 19 deletions(-) diff --git a/openmc/dagmc.py b/openmc/dagmc.py index 3f20fb0ac..2486f7516 100644 --- a/openmc/dagmc.py +++ b/openmc/dagmc.py @@ -571,16 +571,7 @@ class DAGMCUniverse(openmc.UniverseBase): def plot(self, *args, **kwargs): """Display a slice plot of the DAGMCUniverse. """ - model = openmc.Model() - model.geometry = openmc.Geometry(self) - - for mat_name in self.material_names: - material = openmc.Material(name=mat_name) - # Placeholder nuclide to ensure material is not empty - material.add_nuclide('H1', 1.0) - model.materials.append(material) - - return model.plot(*args, **kwargs) + return openmc.Geometry(self).plot(*args, **kwargs) class DAGMCCell(openmc.Cell): diff --git a/openmc/geometry.py b/openmc/geometry.py index c069d5796..9b2af7b4a 100644 --- a/openmc/geometry.py +++ b/openmc/geometry.py @@ -754,4 +754,17 @@ class Geometry: .. versionadded:: 0.14.0 """ - return self.root_universe.plot(*args, **kwargs) + model = openmc.Model() + model.geometry = self + model.materials = self.get_all_materials().values() + + # Add placeholder materials for DAGMCUniverses + universes = self.get_all_universes() + for universe in universes.values(): + if isinstance(universe, openmc.DAGMCUniverse): + for name in universe.material_names: + mat_dag = openmc.Material(name=name) + mat_dag.add_nuclide('H1', 1.0) + model.materials.append(mat_dag) + + return model.plot(*args, **kwargs) diff --git a/openmc/model/model.py b/openmc/model/model.py index 7e679d10a..55f309bfb 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -986,7 +986,16 @@ class Model: y_min = (origin[y] - 0.5*width[1]) * axis_scaling_factor[axis_units] y_max = (origin[y] + 0.5*width[1]) * axis_scaling_factor[axis_units] + # Determine whether any materials contains macroscopic data and if so, + # set energy mode accordingly + _energy_mode = self.settings._energy_mode + for mat in self.geometry.get_all_materials().values(): + if mat._macroscopic is not None: + self.settings.energy_mode = 'multi-group' + break + with TemporaryDirectory() as tmpdir: + _plot_seed = self.settings.plot_seed if seed is not None: self.settings.plot_seed = seed @@ -1007,6 +1016,11 @@ class Model: # Run OpenMC in geometry plotting mode self.plot_geometry(False, cwd=tmpdir, openmc_exec=openmc_exec) + # Undo changes to model + self.plots.pop() + self.settings._plot_seed = _plot_seed + self.settings._energy_mode = _energy_mode + # Read image from file img_path = Path(tmpdir) / f'plot_{plot.id}.png' if not img_path.is_file(): diff --git a/openmc/universe.py b/openmc/universe.py index 02b794dee..0e64693ba 100644 --- a/openmc/universe.py +++ b/openmc/universe.py @@ -337,14 +337,6 @@ class UniverseBase(ABC, IDManagerMixin): """ model = openmc.Model() model.geometry = openmc.Geometry(self) - - # Determine whether any materials contains macroscopic data and if - # so, set energy mode accordingly - for mat in self.get_all_materials().values(): - if mat._macroscopic is not None: - model.settings.energy_mode = 'multi-group' - break - return model.plot(*args, **kwargs) def get_nuclides(self): diff --git a/tests/unit_tests/dagmc/test_plot.py b/tests/unit_tests/dagmc/test_plot.py index d768ba508..afc2c395e 100644 --- a/tests/unit_tests/dagmc/test_plot.py +++ b/tests/unit_tests/dagmc/test_plot.py @@ -38,3 +38,24 @@ def test_plotting_dagmc_universe(request): dag_universe = openmc.DAGMCUniverse(request.path.parent / 'dagmc.h5m') dag_universe.plot() + + +def test_plotting_geometry_filled_with_dagmc_universe(request): + """Test plotting a geometry with OpenMC. This is an edge case when plotting + geometry as often geometry objects don't include a DAGMCUniverse. The + inclusion of a DAGMCUniverse requires special handling for the materials.""" + + dag_universe = openmc.DAGMCUniverse(request.path.parent / 'dagmc.h5m', auto_geom_ids=True) + + sphere1 = openmc.Sphere(r=50.0) + sphere2 = openmc.Sphere(r=60.0, boundary_type='vacuum') + + # Adding a material to the CSG Universe to check all materials are accounted for + csg_material = openmc.Material(name='csg_material') + csg_material.add_nuclide("H1", 1.0) + + cell1 = openmc.Cell(fill=dag_universe, region=-sphere1) + cell2 = openmc.Cell(fill=csg_material, region=+sphere1 & -sphere2) + + geometry = openmc.Geometry([cell1, cell2]) + geometry.plot() From 3d16d4b1007fbee2f48e823d08f2ae0ab29aea73 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 19 Jun 2025 22:43:45 +0200 Subject: [PATCH 051/373] Adding checks to geometry.plot to avoid material name overlaps (#3458) Co-authored-by: Patrick Shriwise --- openmc/geometry.py | 30 +++++++++++++++++++++-------- tests/unit_tests/dagmc/test_plot.py | 11 +++++++++-- 2 files changed, 31 insertions(+), 10 deletions(-) diff --git a/openmc/geometry.py b/openmc/geometry.py index 9b2af7b4a..f56b9b6fe 100644 --- a/openmc/geometry.py +++ b/openmc/geometry.py @@ -758,13 +758,27 @@ class Geometry: model.geometry = self model.materials = self.get_all_materials().values() - # Add placeholder materials for DAGMCUniverses - universes = self.get_all_universes() - for universe in universes.values(): - if isinstance(universe, openmc.DAGMCUniverse): - for name in universe.material_names: - mat_dag = openmc.Material(name=name) - mat_dag.add_nuclide('H1', 1.0) - model.materials.append(mat_dag) + # collect all the material names from the geometry + all_material_names = {m.name for m in model.materials if m.name is not None} + + # makes a placeholder material for each material name if it isn't + # already present on the model. These materials are otherwise missing + # from the geometry and are needed for plotting. + for universe in model.geometry.get_all_universes().values(): + if not isinstance(universe, openmc.DAGMCUniverse): + continue + for name in universe.material_names: + # if this name is already present in the model, skip it + # (this can happen if the same material name is used in multiple + # universes) + if name in all_material_names: + continue + # if the material name is not present on the model, + # create a placeholder material with the same name + # and add it to the model + mat_dag = openmc.Material(name=name) + mat_dag.add_nuclide('H1', 1.0) + model.materials.append(mat_dag) + all_material_names.add(name) return model.plot(*args, **kwargs) diff --git a/tests/unit_tests/dagmc/test_plot.py b/tests/unit_tests/dagmc/test_plot.py index afc2c395e..62022b258 100644 --- a/tests/unit_tests/dagmc/test_plot.py +++ b/tests/unit_tests/dagmc/test_plot.py @@ -48,14 +48,21 @@ def test_plotting_geometry_filled_with_dagmc_universe(request): dag_universe = openmc.DAGMCUniverse(request.path.parent / 'dagmc.h5m', auto_geom_ids=True) sphere1 = openmc.Sphere(r=50.0) - sphere2 = openmc.Sphere(r=60.0, boundary_type='vacuum') + sphere2 = openmc.Sphere(r=60.0) + sphere2 = openmc.Sphere(r=70.0, boundary_type='vacuum') - # Adding a material to the CSG Universe to check all materials are accounted for + # Adding a material to the CSG Universe to check universe materials are accounted for csg_material = openmc.Material(name='csg_material') csg_material.add_nuclide("H1", 1.0) + # Adding a material with the same name as a dagmc material to check that + # the plot can handel two materials with the same name from different universes + csg_material = openmc.Material(name=dag_universe.material_names[0]) + csg_material.add_nuclide("H1", 1.0) + cell1 = openmc.Cell(fill=dag_universe, region=-sphere1) cell2 = openmc.Cell(fill=csg_material, region=+sphere1 & -sphere2) geometry = openmc.Geometry([cell1, cell2]) + geometry.plot() From eaef13b9bc4606e9f70253b5a044064975d98b09 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Mon, 23 Jun 2025 15:53:27 -0500 Subject: [PATCH 052/373] Weight Window Birth Scaling (#3459) Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> Co-authored-by: Paul Romano --- include/openmc/particle_data.h | 5 +++++ src/simulation.cpp | 4 ++++ src/weight_windows.cpp | 16 ++++++++++++++++ 3 files changed, 25 insertions(+) diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index a07a99ffb..82b101c22 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -435,6 +435,7 @@ private: double wgt_ {1.0}; double wgt_born_ {1.0}; + double wgt_ww_born_ {-1.0}; double mu_; double time_ {0.0}; double time_last_ {0.0}; @@ -545,6 +546,10 @@ public: double& wgt_born() { return wgt_born_; } double wgt_born() const { return wgt_born_; } + // Weight window value at birth + double& wgt_ww_born() { return wgt_ww_born_; } + const double& wgt_ww_born() const { return wgt_ww_born_; } + // Statistic weight of particle at last collision double& wgt_last() { return wgt_last_; } const double& wgt_last() const { return wgt_last_; } diff --git a/src/simulation.cpp b/src/simulation.cpp index e4521c06d..f8d4e5470 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -614,6 +614,10 @@ void initialize_history(Particle& p, int64_t index_source) // Set particle track. p.write_track() = check_track_criteria(p); + // Set the particle's initial weight window value. + p.wgt_ww_born() = -1.0; + apply_weight_windows(p); + // Display message if high verbosity or trace is on if (settings::verbosity >= 9 || p.trace()) { write_message("Simulating Particle {}", p.id()); diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 0efa5a6ae..50f3fb2ed 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -73,10 +73,26 @@ void apply_weight_windows(Particle& p) if (weight_window.is_valid()) break; } + + // If particle has not yet had its birth weight window value set, set it to + // the current weight window (or 1.0 if not born in a weight window). + if (p.wgt_ww_born() == -1.0) { + if (weight_window.is_valid()) { + p.wgt_ww_born() = + (weight_window.lower_weight + weight_window.upper_weight) / 2; + } else { + p.wgt_ww_born() = 1.0; + } + } + // particle is not in any of the ww domains, do nothing if (!weight_window.is_valid()) return; + // Normalize weight windows based on particle's starting weight + // and the value of the weight window the particle was born in. + weight_window.scale(p.wgt_born() / p.wgt_ww_born()); + // get the paramters double weight = p.wgt(); From 7c6aaf7204163464d13e14a4547b48269a70c3d1 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Mon, 23 Jun 2025 17:20:36 -0500 Subject: [PATCH 053/373] Fix Weight Window Infinite Loop Bug (#3457) Co-authored-by: Paul Romano --- include/openmc/particle_data.h | 2 +- src/particle.cpp | 14 ++++++++++++++ 2 files changed, 15 insertions(+), 1 deletion(-) diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index 82b101c22..be7fa7483 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -47,7 +47,7 @@ struct SourceSite { double time {0.0}; double wgt {1.0}; int delayed_group {0}; - int surf_id {0}; + int surf_id {SURFACE_NONE}; ParticleType particle; // Extra attributes that don't show up in source written to file diff --git a/src/particle.cpp b/src/particle.cpp index 324276d15..6cfdf2175 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -104,6 +104,14 @@ void Particle::split(double wgt) bank.u = u(); bank.E = settings::run_CE ? E() : g(); bank.time = time(); + + // Convert signed index to a singed surface ID + if (surface() == SURFACE_NONE) { + bank.surf_id = SURFACE_NONE; + } else { + int surf_id = model::surfaces[surface_index()]->id_; + bank.surf_id = (surface() > 0) ? surf_id : -surf_id; + } } void Particle::from_source(const SourceSite* src) @@ -140,6 +148,12 @@ void Particle::from_source(const SourceSite* src) time() = src->time; time_last() = src->time; parent_nuclide() = src->parent_nuclide; + + // Convert signed surface ID to signed index + if (src->surf_id != SURFACE_NONE) { + int index_plus_one = model::surface_map[std::abs(src->surf_id)] + 1; + surface() = (src->surf_id > 0) ? index_plus_one : -index_plus_one; + } } void Particle::event_calculate_xs() From 3a8894c3f86a4e7c013eb5bd6e795aadead8ef7d Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 24 Jun 2025 04:29:16 -0500 Subject: [PATCH 054/373] Fix Dockerfile DAGMC build (#3463) --- Dockerfile | 1 + 1 file changed, 1 insertion(+) diff --git a/Dockerfile b/Dockerfile index 9745f1512..a163a2810 100644 --- a/Dockerfile +++ b/Dockerfile @@ -96,6 +96,7 @@ RUN if [ "$build_dagmc" = "on" ]; then \ # Install addition packages required for DAGMC apt-get -y install libeigen3-dev libnetcdf-dev libtbb-dev libglfw3-dev \ && pip install --upgrade numpy \ + && pip install --no-cache-dir setuptools cython \ # Clone and install EMBREE && mkdir -p $HOME/EMBREE && cd $HOME/EMBREE \ && git clone --single-branch -b ${EMBREE_TAG} --depth 1 ${EMBREE_REPO} \ From 2a0299aec7e83fd978cb584ba8051c7ec6fb8866 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Tue, 24 Jun 2025 15:20:26 -0500 Subject: [PATCH 055/373] Limit Random Ray Weight Window Generation to Final Batch (#3464) --- src/simulation.cpp | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/simulation.cpp b/src/simulation.cpp index f8d4e5470..d9a4fd131 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -400,8 +400,11 @@ void finalize_batch() simulation::time_tallies.stop(); // update weight windows if needed - for (const auto& wwg : variance_reduction::weight_windows_generators) { - wwg->update(); + if (settings::solver_type != SolverType::RANDOM_RAY || + simulation::current_batch == settings::n_batches) { + for (const auto& wwg : variance_reduction::weight_windows_generators) { + wwg->update(); + } } // Reset global tally results From 15dfe7e8b96a762086a0f4cf3c90d7f2cc31e833 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Wed, 25 Jun 2025 08:46:40 -0500 Subject: [PATCH 056/373] Parallelization of Weight Window Update (#3467) --- src/weight_windows.cpp | 189 ++++++++++++++++++++++++++--------------- 1 file changed, 120 insertions(+), 69 deletions(-) diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 50f3fb2ed..26762ad18 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -6,11 +6,11 @@ #include #include +#include "xtensor/xdynamic_view.hpp" #include "xtensor/xindex_view.hpp" #include "xtensor/xio.hpp" #include "xtensor/xmasked_view.hpp" #include "xtensor/xnoalias.hpp" -#include "xtensor/xstrided_view.hpp" #include "xtensor/xview.hpp" #include "openmc/error.h" @@ -506,8 +506,18 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, /////////////////////////// this->check_tally_update_compatibility(tally); - lower_ww_.fill(-1); - upper_ww_.fill(-1); + // Dimensions of weight window arrays + int e_bins = lower_ww_.shape()[0]; + int64_t mesh_bins = lower_ww_.shape()[1]; + + // Initialize weight window arrays to -1.0 by default +#pragma omp parallel for collapse(2) schedule(static) + for (int e = 0; e < e_bins; e++) { + for (int64_t m = 0; m < mesh_bins; m++) { + lower_ww_(e, m) = -1.0; + upper_ww_(e, m) = -1.0; + } + } // determine which value to use const std::set allowed_values = {"mean", "rel_err"}; @@ -605,10 +615,12 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, } // down-select data based on particle and score - auto sum = xt::view(transposed_view, particle_idx, xt::all(), xt::all(), - score_index, static_cast(TallyResult::SUM)); - auto sum_sq = xt::view(transposed_view, particle_idx, xt::all(), xt::all(), - score_index, static_cast(TallyResult::SUM_SQ)); + auto sum = xt::dynamic_view( + transposed_view, {particle_idx, xt::all(), xt::all(), score_index, + static_cast(TallyResult::SUM)}); + auto sum_sq = xt::dynamic_view( + transposed_view, {particle_idx, xt::all(), xt::all(), score_index, + static_cast(TallyResult::SUM_SQ)}); int n = tally->n_realizations_; ////////////////////////////////////////////// @@ -626,78 +638,117 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, auto& new_bounds = this->lower_ww_; auto& rel_err = this->upper_ww_; - // noalias avoids memory allocation here - xt::noalias(new_bounds) = sum / n; - - xt::noalias(rel_err) = - xt::sqrt(((sum_sq / n) - xt::square(new_bounds)) / (n - 1)) / new_bounds; - xt::filter(rel_err, sum <= 0.0).fill(INFTY); - - if (value == "rel_err") - xt::noalias(new_bounds) = 1 / rel_err; - // get mesh volumes auto mesh_vols = this->mesh()->volumes(); - int e_bins = new_bounds.shape()[0]; - - if (method == WeightWindowUpdateMethod::MAGIC) { - // If we are computing weight windows with forward fluxes derived from a - // Monte Carlo or forward random ray solve, we use the MAGIC algorithm. - for (int e = 0; e < e_bins; e++) { - // select all - auto group_view = xt::view(new_bounds, e); - - // divide by volume of mesh elements - for (int i = 0; i < group_view.size(); i++) { - group_view[i] /= mesh_vols[i]; + // Calculate mean (new_bounds) and relative error +#pragma omp parallel for collapse(2) schedule(static) + for (int e = 0; e < e_bins; e++) { + for (int64_t m = 0; m < mesh_bins; m++) { + // Calculate mean + new_bounds(e, m) = sum(e, m) / n; + // Calculate relative error + if (sum(e, m) > 0.0) { + double mean_val = new_bounds(e, m); + double variance = (sum_sq(e, m) / n - mean_val * mean_val) / (n - 1); + rel_err(e, m) = std::sqrt(variance) / mean_val; + } else { + rel_err(e, m) = INFTY; } - - double group_max = - *std::max_element(group_view.begin(), group_view.end()); - // normalize values in this energy group by the maximum value for this - // group - if (group_max > 0.0) - group_view /= 2.0 * group_max; - } - } else { - // If we are computing weight windows with adjoint fluxes derived from an - // adjoint random ray solve, we use the FW-CADIS algorithm. - for (int e = 0; e < e_bins; e++) { - // select all - auto group_view = xt::view(new_bounds, e); - - // divide by volume of mesh elements - for (int i = 0; i < group_view.size(); i++) { - group_view[i] /= mesh_vols[i]; + if (value == "rel_err") { + new_bounds(e, m) = 1.0 / rel_err(e, m); } } - - // We take the inverse, but are careful not to divide by zero e.g. if some - // mesh bins are not reachable in the physical geometry. - xt::noalias(new_bounds) = - xt::where(xt::not_equal(new_bounds, 0.0), 1.0 / new_bounds, 0.0); - auto max_val = xt::amax(new_bounds)(); - xt::noalias(new_bounds) = new_bounds / (2.0 * max_val); - - // For bins that were missed, we use the minimum weight window value. This - // shouldn't matter except for plotting. - auto min_val = xt::amin(new_bounds)(); - xt::noalias(new_bounds) = - xt::where(xt::not_equal(new_bounds, 0.0), new_bounds, min_val); } - // make sure that values where the mean is zero are set s.t. the weight window - // value will be ignored - xt::filter(new_bounds, sum <= 0.0).fill(-1.0); + // Divide by volume of mesh elements +#pragma omp parallel for collapse(2) schedule(static) + for (int e = 0; e < e_bins; e++) { + for (int64_t m = 0; m < mesh_bins; m++) { + new_bounds(e, m) /= mesh_vols[m]; + } + } - // make sure the weight windows are ignored for any locations where the - // relative error is higher than the specified relative error threshold - xt::filter(new_bounds, rel_err > threshold).fill(-1.0); + if (method == WeightWindowUpdateMethod::MAGIC) { + // For MAGIC, weight windows are proportional to the forward fluxes. + // We normalize weight windows independently for each energy group. - // update the bounds of this weight window class - // noalias avoids additional memory allocation - xt::noalias(upper_ww_) = ratio * lower_ww_; + // Find group maximum and normalize (per energy group) + for (int e = 0; e < e_bins; e++) { + double group_max = 0.0; + + // Find maximum value across all elements in this energy group +#pragma omp parallel for schedule(static) reduction(max : group_max) + for (int64_t m = 0; m < mesh_bins; m++) { + if (new_bounds(e, m) > group_max) { + group_max = new_bounds(e, m); + } + } + + // Normalize values in this energy group by the maximum value + if (group_max > 0.0) { + double norm_factor = 1.0 / (2.0 * group_max); +#pragma omp parallel for schedule(static) + for (int64_t m = 0; m < mesh_bins; m++) { + new_bounds(e, m) *= norm_factor; + } + } + } + } else { + // For FW-CADIS, weight windows are inversely proportional to the adjoint + // fluxes. We normalize the weight windows across all energy groups. +#pragma omp parallel for collapse(2) schedule(static) + for (int e = 0; e < e_bins; e++) { + for (int64_t m = 0; m < mesh_bins; m++) { + // Take the inverse, but are careful not to divide by zero + if (new_bounds(e, m) != 0.0) { + new_bounds(e, m) = 1.0 / new_bounds(e, m); + } else { + new_bounds(e, m) = 0.0; + } + } + } + + // Find the maximum value across all elements + double max_val = 0.0; +#pragma omp parallel for collapse(2) schedule(static) reduction(max : max_val) + for (int e = 0; e < e_bins; e++) { + for (int64_t m = 0; m < mesh_bins; m++) { + if (new_bounds(e, m) > max_val) { + max_val = new_bounds(e, m); + } + } + } + + // Parallel normalization + if (max_val > 0.0) { + double norm_factor = 1.0 / (2.0 * max_val); +#pragma omp parallel for collapse(2) schedule(static) + for (int e = 0; e < e_bins; e++) { + for (int64_t m = 0; m < mesh_bins; m++) { + new_bounds(e, m) *= norm_factor; + } + } + } + } + + // Final processing +#pragma omp parallel for collapse(2) schedule(static) + for (int e = 0; e < e_bins; e++) { + for (int64_t m = 0; m < mesh_bins; m++) { + // Values where the mean is zero should be ignored + if (sum(e, m) <= 0.0) { + new_bounds(e, m) = -1.0; + } + // Values where the relative error is higher than the threshold should be + // ignored + else if (rel_err(e, m) > threshold) { + new_bounds(e, m) = -1.0; + } + // Set the upper bounds + upper_ww_(e, m) = ratio * lower_ww_(e, m); + } + } } void WeightWindows::check_tally_update_compatibility(const Tally* tally) From a6db05ac8b5f250e41d858d1f803fae811bf125f Mon Sep 17 00:00:00 2001 From: John Tramm Date: Wed, 25 Jun 2025 08:47:23 -0500 Subject: [PATCH 057/373] Optimize Mapping of Random Ray Source Regions to Tallies (#3465) --- .../openmc/random_ray/flat_source_domain.h | 2 +- src/random_ray/flat_source_domain.cpp | 19 +++++++++++++------ src/random_ray/random_ray_simulation.cpp | 5 +++-- src/random_ray/source_region.cpp | 8 -------- 4 files changed, 17 insertions(+), 17 deletions(-) diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index 9fdd55875..78351fcc5 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -34,7 +34,7 @@ public: int64_t add_source_to_scalar_flux(); virtual void batch_reset(); - void convert_source_regions_to_tallies(); + void convert_source_regions_to_tallies(int64_t start_sr_id); void reset_tally_volumes(); void random_ray_tally(); virtual void accumulate_iteration_flux(); diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 7404a0b29..41e93ec94 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -421,7 +421,12 @@ double FlatSourceDomain::compute_k_eff(double k_eff_old) const // be passed back to the caller to alert them that this function doesn't // need to be called for the remainder of the simulation. -void FlatSourceDomain::convert_source_regions_to_tallies() +// It takes as an argument the starting index in the source region array, +// and it will operate from that index until the end of the array. This +// is useful as it can be called for both explicit user source regions or +// when a source region mesh is overlaid. + +void FlatSourceDomain::convert_source_regions_to_tallies(int64_t start_sr_id) { openmc::simulation::time_tallies.start(); @@ -430,7 +435,7 @@ void FlatSourceDomain::convert_source_regions_to_tallies() // Attempt to generate mapping for all source regions #pragma omp parallel for - for (int64_t sr = 0; sr < n_source_regions(); sr++) { + for (int64_t sr = start_sr_id; sr < n_source_regions(); sr++) { // If this source region has not been hit by a ray yet, then // we aren't going to be able to map it, so skip it. @@ -468,7 +473,7 @@ void FlatSourceDomain::convert_source_regions_to_tallies() // Loop over all active tallies. This logic is essentially identical // to what happens when scanning for applicable tallies during // MC transport. - for (auto i_tally : model::active_tallies) { + for (int i_tally = 0; i_tally < model::tallies.size(); i_tally++) { Tally& tally {*model::tallies[i_tally]}; // Initialize an iterator over valid filter bin combinations. @@ -1525,6 +1530,9 @@ void FlatSourceDomain::finalize_discovered_source_regions() // order due to shared memory threading. std::sort(keys.begin(), keys.end()); + // Remember the index of the first new source region + int64_t start_sr_id = source_regions_.n_source_regions(); + // Append the source regions in the sorted key order. for (const auto& key : keys) { const SourceRegion& sr = discovered_source_regions_[key]; @@ -1532,9 +1540,8 @@ void FlatSourceDomain::finalize_discovered_source_regions() source_regions_.push_back(sr); } - // If any new source regions were discovered, we need to update the - // tally mapping between source regions and tally bins. - mapped_all_tallies_ = false; + // Map all new source regions to tallies + convert_source_regions_to_tallies(start_sr_id); } discovered_source_regions_.clear(); diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index 40a08c3af..388a778b8 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -508,8 +508,9 @@ void RandomRaySimulation::simulate() domain_->accumulate_iteration_flux(); // Generate mapping between source regions and tallies - if (!domain_->mapped_all_tallies_) { - domain_->convert_source_regions_to_tallies(); + if (!domain_->mapped_all_tallies_ && + !RandomRay::mesh_subdivision_enabled_) { + domain_->convert_source_regions_to_tallies(0); } // Use above mapping to contribute FSR flux data to appropriate diff --git a/src/random_ray/source_region.cpp b/src/random_ray/source_region.cpp index 69541f7f8..1205b995a 100644 --- a/src/random_ray/source_region.cpp +++ b/src/random_ray/source_region.cpp @@ -259,15 +259,11 @@ void SourceRegionContainer::adjoint_reset() MomentMatrix {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}); std::fill(mom_matrix_t_.begin(), mom_matrix_t_.end(), MomentMatrix {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}); - for (auto& task_set : volume_task_) { - task_set.clear(); - } std::fill(scalar_flux_old_.begin(), scalar_flux_old_.end(), 0.0); std::fill(scalar_flux_new_.begin(), scalar_flux_new_.end(), 0.0); std::fill(scalar_flux_final_.begin(), scalar_flux_final_.end(), 0.0); std::fill(source_.begin(), source_.end(), 0.0f); std::fill(external_source_.begin(), external_source_.end(), 0.0f); - std::fill(source_gradients_.begin(), source_gradients_.end(), MomentArray {0.0, 0.0, 0.0}); std::fill(flux_moments_old_.begin(), flux_moments_old_.end(), @@ -276,10 +272,6 @@ void SourceRegionContainer::adjoint_reset() MomentArray {0.0, 0.0, 0.0}); std::fill(flux_moments_t_.begin(), flux_moments_t_.end(), MomentArray {0.0, 0.0, 0.0}); - - for (auto& task_set : tally_task_) { - task_set.clear(); - } } } // namespace openmc From 01fa8056d130d0f0271d4c5c25867dae5f91b3c1 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Wed, 25 Jun 2025 13:44:53 -0500 Subject: [PATCH 058/373] Introduce WeightWindowsList class that enables export to HDF5 (#3456) --- docs/source/pythonapi/base.rst | 9 +- docs/source/usersguide/variance_reduction.rst | 2 +- openmc/settings.py | 14 +- openmc/weight_windows.py | 495 +++++++++++------- .../weightwindows/inputs_true.dat | 4 +- .../unit_tests/weightwindows/test_ww_list.py | 23 + 6 files changed, 337 insertions(+), 210 deletions(-) create mode 100644 tests/unit_tests/weightwindows/test_ww_list.py diff --git a/docs/source/pythonapi/base.rst b/docs/source/pythonapi/base.rst index d0e7d2439..2a9d0876c 100644 --- a/docs/source/pythonapi/base.rst +++ b/docs/source/pythonapi/base.rst @@ -37,7 +37,6 @@ Simulation Settings openmc.read_source_file openmc.write_source_file - openmc.wwinp_to_wws Material Specification ---------------------- @@ -259,8 +258,16 @@ Variance Reduction :template: myclass openmc.WeightWindows + openmc.WeightWindowsList openmc.WeightWindowGenerator + +.. autosummary:: + :toctree: generated + :nosignatures: + :template: myfunction.rst + openmc.hdf5_to_wws + openmc.wwinp_to_wws Coarse Mesh Finite Difference Acceleration diff --git a/docs/source/usersguide/variance_reduction.rst b/docs/source/usersguide/variance_reduction.rst index 3256fa35f..369e33e2d 100644 --- a/docs/source/usersguide/variance_reduction.rst +++ b/docs/source/usersguide/variance_reduction.rst @@ -162,7 +162,7 @@ solver, the Python input just needs to load the h5 file:: settings.weight_window_checkpoints = {'collision': True, 'surface': True} settings.survival_biasing = False - settings.weight_windows = openmc.hdf5_to_wws('weight_windows.h5') + settings.weight_windows = openmc.WeightWindowsList.from_hdf5('weight_windows.h5') settings.weight_windows_on = True The :class:`~openmc.WeightWindowGenerator` instance is not needed to load an diff --git a/openmc/settings.py b/openmc/settings.py index bd3a89e11..36eaec6cb 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -16,7 +16,7 @@ from .mesh import _read_meshes, RegularMesh, MeshBase from .source import SourceBase, MeshSource, IndependentSource from .utility_funcs import input_path from .volume import VolumeCalculation -from .weight_windows import WeightWindows, WeightWindowGenerator +from .weight_windows import WeightWindows, WeightWindowGenerator, WeightWindowsList class RunMode(Enum): @@ -313,7 +313,7 @@ class Settings: described in :ref:`verbosity`. volume_calculations : VolumeCalculation or iterable of VolumeCalculation Stochastic volume calculation specifications - weight_windows : WeightWindows or iterable of WeightWindows + weight_windows : WeightWindowsList Weight windows to use for variance reduction .. versionadded:: 0.13 @@ -424,7 +424,7 @@ class Settings: self._max_particles_in_flight = None self._max_particle_events = None self._write_initial_source = None - self._weight_windows = cv.CheckedList(WeightWindows, 'weight windows') + self._weight_windows = WeightWindowsList() self._weight_window_generators = cv.CheckedList(WeightWindowGenerator, 'weight window generators') self._weight_windows_on = None self._weight_windows_file = None @@ -1095,14 +1095,14 @@ class Settings: self._write_initial_source = value @property - def weight_windows(self) -> list[WeightWindows]: + def weight_windows(self) -> WeightWindowsList: return self._weight_windows @weight_windows.setter - def weight_windows(self, value: WeightWindows | Iterable[WeightWindows]): - if not isinstance(value, MutableSequence): + def weight_windows(self, value: WeightWindows | Sequence[WeightWindows]): + if not isinstance(value, Sequence): value = [value] - self._weight_windows = cv.CheckedList(WeightWindows, 'weight windows', value) + self._weight_windows = WeightWindowsList(value) @property def weight_windows_on(self) -> bool: diff --git a/openmc/weight_windows.py b/openmc/weight_windows.py index d52b81925..1b44747d5 100644 --- a/openmc/weight_windows.py +++ b/openmc/weight_windows.py @@ -1,6 +1,8 @@ from __future__ import annotations from numbers import Real, Integral from collections.abc import Iterable, Sequence +from pathlib import Path +from typing import Self import warnings import lxml.etree as ET @@ -14,6 +16,7 @@ import openmc.checkvalue as cv from openmc.checkvalue import PathLike from ._xml import get_text, clean_indentation from .mixin import IDManagerMixin +from .utility_funcs import change_directory class WeightWindows(IDManagerMixin): @@ -90,7 +93,7 @@ class WeightWindows(IDManagerMixin): survival_ratio : float Ratio of the survival weight to the lower weight window bound for rouletting - max_lower_bound_ratio: float + max_lower_bound_ratio : float Maximum allowed ratio of a particle's weight to the weight window's lower bound. (Default: 1.0) max_split : int @@ -114,7 +117,7 @@ class WeightWindows(IDManagerMixin): upper_bound_ratio: float | None = None, energy_bounds: Iterable[Real] | None = None, particle_type: str = 'neutron', - survival_ratio: float = 3, + survival_ratio: float = 3.0, max_lower_bound_ratio: float | None = None, max_split: int = 10, weight_cutoff: float = 1.e-38, @@ -354,7 +357,7 @@ class WeightWindows(IDManagerMixin): return element @classmethod - def from_xml_element(cls, elem: ET.Element, meshes: dict[int, MeshBase]) -> WeightWindows: + def from_xml_element(cls, elem: ET.Element, meshes: dict[int, MeshBase]) -> Self: """Generate weight window settings from an XML element Parameters @@ -408,7 +411,7 @@ class WeightWindows(IDManagerMixin): ) @classmethod - def from_hdf5(cls, group: h5py.Group, meshes: dict[int, MeshBase]) -> WeightWindows: + def from_hdf5(cls, group: h5py.Group, meshes: dict[int, MeshBase]) -> Self: """Create weight windows from HDF5 group Parameters @@ -458,7 +461,7 @@ class WeightWindows(IDManagerMixin): ) -def wwinp_to_wws(path: PathLike) -> list[WeightWindows]: +def wwinp_to_wws(path: PathLike) -> WeightWindowsList: """Create WeightWindows instances from a wwinp file .. versionadded:: 0.13.1 @@ -470,190 +473,13 @@ def wwinp_to_wws(path: PathLike) -> list[WeightWindows]: Returns ------- - list of openmc.WeightWindows + WeightWindowsList """ - - with open(path) as wwinp: - # BLOCK 1 - header = wwinp.readline().split(None, 4) - # read file type, time-dependence, number of - # particles, mesh type and problem identifier - _if, iv, ni, nr = [int(x) for x in header[:4]] - - # header value checks - if _if != 1: - raise ValueError(f'Found incorrect file type, if: {_if}') - - if iv > 1: - # read number of time bins for each particle, 'nt(1...ni)' - nt = np.fromstring(wwinp.readline(), sep=' ', dtype=int) - - # raise error if time bins are present for now - raise ValueError('Time-dependent weight windows ' - 'are not yet supported') - else: - nt = ni * [1] - - # read number of energy bins for each particle, 'ne(1...ni)' - ne = np.fromstring(wwinp.readline(), sep=' ', dtype=int) - - # read coarse mesh dimensions and lower left corner - mesh_description = np.fromstring(wwinp.readline(), sep=' ') - nfx, nfy, nfz = mesh_description[:3].astype(int) - xyz0 = mesh_description[3:] - - # read cylindrical and spherical mesh vectors if present - if nr == 16: - # read number of coarse bins - line_arr = np.fromstring(wwinp.readline(), sep=' ') - ncx, ncy, ncz = line_arr[:3].astype(int) - # read polar vector (x1, y1, z1) - xyz1 = line_arr[3:] - # read azimuthal vector (x2, y2, z2) - line_arr = np.fromstring(wwinp.readline(), sep=' ') - xyz2 = line_arr[:3] - - # Get polar and azimuthal axes - polar_axis = xyz1 - xyz0 - azimuthal_axis = xyz2 - xyz0 - - # Check for polar axis other than (0, 0, 1) - norm = np.linalg.norm(polar_axis) - if not np.isclose(polar_axis[2]/norm, 1.0): - raise NotImplementedError('Polar axis not aligned to z-axis not supported') - - # Check for azimuthal axis other than (1, 0, 0) - norm = np.linalg.norm(azimuthal_axis) - if not np.isclose(azimuthal_axis[0]/norm, 1.0): - raise NotImplementedError('Azimuthal axis not aligned to x-axis not supported') - - # read geometry type - nwg = int(line_arr[-1]) - - elif nr == 10: - # read rectilinear data: - # number of coarse mesh bins and mesh type - ncx, ncy, ncz, nwg = \ - np.fromstring(wwinp.readline(), sep=' ').astype(int) - else: - raise RuntimeError(f'Invalid mesh description (nr) found: {nr}') - - # read BLOCK 2 and BLOCK 3 data into a single array - ww_data = np.fromstring(wwinp.read(), sep=' ') - - # extract mesh data from the ww_data array - start_idx = 0 - - # first values in the mesh definition arrays are the first - # coordinate of the grid - end_idx = start_idx + 1 + 3 * ncx - i0, i_vals = ww_data[start_idx], ww_data[start_idx+1:end_idx] - start_idx = end_idx - - end_idx = start_idx + 1 + 3 * ncy - j0, j_vals = ww_data[start_idx], ww_data[start_idx+1:end_idx] - start_idx = end_idx - - end_idx = start_idx + 1 + 3 * ncz - k0, k_vals = ww_data[start_idx], ww_data[start_idx+1:end_idx] - start_idx = end_idx - - # mesh consistency checks - if nr == 16 and nwg == 1 or nr == 10 and nwg != 1: - raise ValueError(f'Mesh description in header ({nr}) ' - f'does not match the mesh type ({nwg})') - - if nr == 10 and (xyz0 != (i0, j0, k0)).any(): - raise ValueError(f'Mesh origin in the header ({xyz0}) ' - f' does not match the origin in the mesh ' - f' description ({i0, j0, k0})') - - # create openmc mesh object - grids = [] - mesh_definition = [(i0, i_vals, nfx), (j0, j_vals, nfy), (k0, k_vals, nfz)] - for grid0, grid_vals, n_pnts in mesh_definition: - # file spec checks for the mesh definition - if (grid_vals[2::3] != 1.0).any(): - raise ValueError('One or more mesh ratio value, qx, ' - 'is not equal to one') - - s = int(grid_vals[::3].sum()) - if s != n_pnts: - raise ValueError(f'Sum of the fine bin entries, {s}, does ' - f'not match the number of fine bins, {n_pnts}') - - # extend the grid based on the next coarse bin endpoint, px - # and the number of fine bins in the coarse bin, sx - intervals = grid_vals.reshape(-1, 3) - coords = [grid0] - for sx, px, qx in intervals: - coords += np.linspace(coords[-1], px, int(sx + 1)).tolist()[1:] - - grids.append(np.array(coords)) - - if nwg == 1: - mesh = RectilinearMesh() - mesh.x_grid, mesh.y_grid, mesh.z_grid = grids - elif nwg == 2: - mesh = CylindricalMesh( - r_grid=grids[0], - z_grid=grids[1], - phi_grid=grids[2], - origin = xyz0, - ) - elif nwg == 3: - mesh = SphericalMesh( - r_grid=grids[0], - theta_grid=grids[1], - phi_grid=grids[2], - origin = xyz0 - ) - - # extract weight window values from array - wws = [] - for ne_i, nt_i, particle_type in zip(ne, nt, ('neutron', 'photon')): - # no information to read for this particle if - # either the energy bins or time bins are empty - if ne_i == 0 or nt_i == 0: - continue - - if iv > 1: - # time bins are parsed but unused for now - end_idx = start_idx + nt_i - time_bounds = ww_data[start_idx:end_idx] - np.insert(time_bounds, (0,), (0.0,)) - start_idx = end_idx - - # read energy boundaries - end_idx = start_idx + ne_i - energy_bounds = np.insert(ww_data[start_idx:end_idx], (0,), (0.0,)) - # convert from MeV to eV - energy_bounds *= 1e6 - start_idx = end_idx - - # read weight window values - end_idx = start_idx + (nfx * nfy * nfz) * nt_i * ne_i - - # read values and reshape according to ordering - # slowest to fastest: t, e, z, y, x - # reorder with transpose since our ordering is x, y, z, e, t - ww_shape = (nt_i, ne_i, nfz, nfy, nfx) - ww_values = ww_data[start_idx:end_idx].reshape(ww_shape).T - # Only use first time bin since we don't support time dependent weight - # windows yet. - ww_values = ww_values[:, :, :, :, 0] - start_idx = end_idx - - # create a weight window object - ww = WeightWindows(id=None, - mesh=mesh, - lower_ww_bounds=ww_values, - upper_bound_ratio=5.0, - energy_bounds=energy_bounds, - particle_type=particle_type) - wws.append(ww) - - return wws + warnings.warn( + "This function is deprecated in favor of 'WeightWindowsList.from_wwinp'", + FutureWarning + ) + return WeightWindowsList.from_wwinp(path) class WeightWindowGenerator: @@ -886,7 +712,7 @@ class WeightWindowGenerator: return element @classmethod - def from_xml_element(cls, elem: ET.Element, meshes: dict) -> WeightWindowGenerator: + def from_xml_element(cls, elem: ET.Element, meshes: dict) -> Self: """ Create a weight window generation object from an XML element @@ -929,8 +755,8 @@ class WeightWindowGenerator: return wwg -def hdf5_to_wws(path='weight_windows.h5'): - """Create WeightWindows instances from a weight windows HDF5 file +def hdf5_to_wws(path='weight_windows.h5') -> WeightWindowsList: + """Create a WeightWindowsList from a weight windows HDF5 file .. versionadded:: 0.14.0 @@ -941,13 +767,284 @@ def hdf5_to_wws(path='weight_windows.h5'): Returns ------- - list of openmc.WeightWindows + WeightWindowsList """ + warnings.warn( + "This function is deprecated in favor of 'WeightWindowsList.from_hdf5'", + FutureWarning + ) + return WeightWindowsList.from_hdf5(path) - with h5py.File(path) as h5_file: - # read in all of the meshes in the mesh node - meshes = {} - for mesh_group in h5_file['meshes']: - mesh = MeshBase.from_hdf5(h5_file['meshes'][mesh_group]) - meshes[mesh.id] = mesh - return [WeightWindows.from_hdf5(ww, meshes) for ww in h5_file['weight_windows'].values()] + +class WeightWindowsList(list): + """A list of WeightWindows objects. + + .. versionadded:: 0.15.3 + + Parameters + ---------- + iterable : iterable of openmc.WeightWindows + An iterable of WeightWindows objects to initialize the list with + + """ + def __init__(self, iterable: Iterable[WeightWindows] = ()): + super().__init__(iterable) + + @classmethod + def from_hdf5(cls, path: PathLike = 'weight_windows.h5') -> Self: + """Create WeightWindowsList from a weight windows HDF5 file. + + Parameters + ---------- + path : PathLike + Path to the weight windows hdf5 file + + Returns + ------- + WeightWindowsList + A list of WeightWindows objects read from the file + """ + + with h5py.File(path) as h5_file: + # read in all of the meshes in the mesh node + meshes = {} + for mesh_group in h5_file['meshes']: + mesh = MeshBase.from_hdf5(h5_file['meshes'][mesh_group]) + meshes[mesh.id] = mesh + wws = [ + WeightWindows.from_hdf5(ww, meshes) + for ww in h5_file['weight_windows'].values() + ] + + return cls(wws) + + @classmethod + def from_wwinp(cls, path: PathLike) -> Self: + """Create WeightWindowsList from a wwinp file. + + Parameters + ---------- + path : PathLike + Path to the wwinp file + + Returns + ------- + WeightWindowsList + A list of WeightWindows objects read from the file + """ + + with open(path) as wwinp: + # BLOCK 1 + header = wwinp.readline().split(None, 4) + # read file type, time-dependence, number of + # particles, mesh type and problem identifier + _if, iv, ni, nr = [int(x) for x in header[:4]] + + # header value checks + if _if != 1: + raise ValueError(f'Found incorrect file type, if: {_if}') + + if iv > 1: + # read number of time bins for each particle, 'nt(1...ni)' + nt = np.fromstring(wwinp.readline(), sep=' ', dtype=int) + + # raise error if time bins are present for now + raise ValueError('Time-dependent weight windows ' + 'are not yet supported') + else: + nt = ni * [1] + + # read number of energy bins for each particle, 'ne(1...ni)' + ne = np.fromstring(wwinp.readline(), sep=' ', dtype=int) + + # read coarse mesh dimensions and lower left corner + mesh_description = np.fromstring(wwinp.readline(), sep=' ') + nfx, nfy, nfz = mesh_description[:3].astype(int) + xyz0 = mesh_description[3:] + + # read cylindrical and spherical mesh vectors if present + if nr == 16: + # read number of coarse bins + line_arr = np.fromstring(wwinp.readline(), sep=' ') + ncx, ncy, ncz = line_arr[:3].astype(int) + # read polar vector (x1, y1, z1) + xyz1 = line_arr[3:] + # read azimuthal vector (x2, y2, z2) + line_arr = np.fromstring(wwinp.readline(), sep=' ') + xyz2 = line_arr[:3] + + # Get polar and azimuthal axes + polar_axis = xyz1 - xyz0 + azimuthal_axis = xyz2 - xyz0 + + # Check for polar axis other than (0, 0, 1) + norm = np.linalg.norm(polar_axis) + if not np.isclose(polar_axis[2]/norm, 1.0): + raise NotImplementedError('Polar axis not aligned to z-axis not supported') + + # Check for azimuthal axis other than (1, 0, 0) + norm = np.linalg.norm(azimuthal_axis) + if not np.isclose(azimuthal_axis[0]/norm, 1.0): + raise NotImplementedError('Azimuthal axis not aligned to x-axis not supported') + + # read geometry type + nwg = int(line_arr[-1]) + + elif nr == 10: + # read rectilinear data: + # number of coarse mesh bins and mesh type + ncx, ncy, ncz, nwg = \ + np.fromstring(wwinp.readline(), sep=' ').astype(int) + else: + raise RuntimeError(f'Invalid mesh description (nr) found: {nr}') + + # read BLOCK 2 and BLOCK 3 data into a single array + ww_data = np.fromstring(wwinp.read(), sep=' ') + + # extract mesh data from the ww_data array + start_idx = 0 + + # first values in the mesh definition arrays are the first + # coordinate of the grid + end_idx = start_idx + 1 + 3 * ncx + i0, i_vals = ww_data[start_idx], ww_data[start_idx+1:end_idx] + start_idx = end_idx + + end_idx = start_idx + 1 + 3 * ncy + j0, j_vals = ww_data[start_idx], ww_data[start_idx+1:end_idx] + start_idx = end_idx + + end_idx = start_idx + 1 + 3 * ncz + k0, k_vals = ww_data[start_idx], ww_data[start_idx+1:end_idx] + start_idx = end_idx + + # mesh consistency checks + if nr == 16 and nwg == 1 or nr == 10 and nwg != 1: + raise ValueError(f'Mesh description in header ({nr}) ' + f'does not match the mesh type ({nwg})') + + if nr == 10 and (xyz0 != (i0, j0, k0)).any(): + raise ValueError(f'Mesh origin in the header ({xyz0}) ' + f' does not match the origin in the mesh ' + f' description ({i0, j0, k0})') + + # create openmc mesh object + grids = [] + mesh_definition = [(i0, i_vals, nfx), (j0, j_vals, nfy), (k0, k_vals, nfz)] + for grid0, grid_vals, n_pnts in mesh_definition: + # file spec checks for the mesh definition + if (grid_vals[2::3] != 1.0).any(): + raise ValueError('One or more mesh ratio value, qx, ' + 'is not equal to one') + + s = int(grid_vals[::3].sum()) + if s != n_pnts: + raise ValueError(f'Sum of the fine bin entries, {s}, does ' + f'not match the number of fine bins, {n_pnts}') + + # extend the grid based on the next coarse bin endpoint, px + # and the number of fine bins in the coarse bin, sx + intervals = grid_vals.reshape(-1, 3) + coords = [grid0] + for sx, px, qx in intervals: + coords += np.linspace(coords[-1], px, int(sx + 1)).tolist()[1:] + + grids.append(np.array(coords)) + + if nwg == 1: + mesh = RectilinearMesh() + mesh.x_grid, mesh.y_grid, mesh.z_grid = grids + elif nwg == 2: + mesh = CylindricalMesh( + r_grid=grids[0], + z_grid=grids[1], + phi_grid=grids[2], + origin = xyz0, + ) + elif nwg == 3: + mesh = SphericalMesh( + r_grid=grids[0], + theta_grid=grids[1], + phi_grid=grids[2], + origin = xyz0 + ) + + # extract weight window values from array + wws = cls() + for ne_i, nt_i, particle_type in zip(ne, nt, ('neutron', 'photon')): + # no information to read for this particle if + # either the energy bins or time bins are empty + if ne_i == 0 or nt_i == 0: + continue + + if iv > 1: + # time bins are parsed but unused for now + end_idx = start_idx + nt_i + time_bounds = ww_data[start_idx:end_idx] + np.insert(time_bounds, (0,), (0.0,)) + start_idx = end_idx + + # read energy boundaries + end_idx = start_idx + ne_i + energy_bounds = np.insert(ww_data[start_idx:end_idx], (0,), (0.0,)) + # convert from MeV to eV + energy_bounds *= 1e6 + start_idx = end_idx + + # read weight window values + end_idx = start_idx + (nfx * nfy * nfz) * nt_i * ne_i + + # read values and reshape according to ordering + # slowest to fastest: t, e, z, y, x + # reorder with transpose since our ordering is x, y, z, e, t + ww_shape = (nt_i, ne_i, nfz, nfy, nfx) + ww_values = ww_data[start_idx:end_idx].reshape(ww_shape).T + # Only use first time bin since we don't support time dependent weight + # windows yet. + ww_values = ww_values[:, :, :, :, 0] + start_idx = end_idx + + # create a weight window object + ww = WeightWindows(id=None, + mesh=mesh, + lower_ww_bounds=ww_values, + upper_bound_ratio=5.0, + energy_bounds=energy_bounds, + particle_type=particle_type) + wws.append(ww) + + return wws + + def export_to_hdf5(self, path: PathLike = 'weight_windows.h5', **init_kwargs): + """Write weight windows to an HDF5 file. + + Parameters + ---------- + path : PathLike + Path to the file to write weight windows to + **init_kwargs + Keyword arguments passed to :func:`openmc.lib.init` + + """ + import openmc.lib + cv.check_type('path', path, PathLike) + + # Create a temporary model with the weight windows + model = openmc.Model() + sph = openmc.Sphere(boundary_type='vacuum') + cell = openmc.Cell(region=-sph) + model.geometry = openmc.Geometry([cell]) + model.settings.weight_windows = self + model.settings.particles = 100 + model.settings.batches = 1 + + # Get absolute path before moving to temporary directory + path = Path(path).resolve() + + with change_directory(tmpdir=True): + # Write the model to an XML file + model.export_to_model_xml() + + # Load the model with openmc.lib and then export it to an HDF5 file + with openmc.lib.run_in_memory(**init_kwargs): + openmc.lib.export_weight_windows(path) diff --git a/tests/regression_tests/weightwindows/inputs_true.dat b/tests/regression_tests/weightwindows/inputs_true.dat index dcc41ae84..91fec4af9 100644 --- a/tests/regression_tests/weightwindows/inputs_true.dat +++ b/tests/regression_tests/weightwindows/inputs_true.dat @@ -49,7 +49,7 @@ 0.0 0.5 20000000.0 -1.0 0.007673145137236567 6.542700644645627e-07 0.0017541380096893788 0.0007245451610090619 7.476545089278482e-06 2.253382683081525e-06 2.1040609012865134e-05 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1.151457911727229e-09 0.004313097771132342 0.027847329307350423 0.0017287873387910357 6.401055165502385e-05 1.722191123879782e-07 0.0020848309220162036 0.5639071613735579 0.00018064550990294753 1.289814511028015e-05 1.078687446476881e-13 4.897735047310072 0.002981891705231209 0.0016079768514218546 0.0009332371598523186 0.11724714376848187 0.19040707071165303 0.0014242053195529865 0.6684484191345574 -10.0 - 3 + 3.0 1.5 10 1e-38 diff --git a/tests/unit_tests/weightwindows/test_ww_list.py b/tests/unit_tests/weightwindows/test_ww_list.py new file mode 100644 index 000000000..d148f382a --- /dev/null +++ b/tests/unit_tests/weightwindows/test_ww_list.py @@ -0,0 +1,23 @@ +import openmc + + +def test_ww_roundtrip(request, run_in_tmpdir): + # Load weight windows from a wwinp file + wwinp_file = request.path.with_name('wwinp_n') + wws = openmc.WeightWindowsList.from_wwinp(wwinp_file) + + # Roundtrip them, writing to HDF5 and reading back in + wws.export_to_hdf5('ww.h5') + wws_new = openmc.WeightWindowsList.from_hdf5('ww.h5') + + # Check that the new weight windows are the same as the original + assert len(wws) == len(wws_new) + for ww, ww_new in zip(wws, wws_new): + assert ww.particle_type == ww_new.particle_type + assert (ww.lower_ww_bounds == ww_new.lower_ww_bounds).all() + assert (ww.upper_ww_bounds == ww_new.upper_ww_bounds).all() + assert ww.survival_ratio == ww_new.survival_ratio + assert ww.num_energy_bins == ww_new.num_energy_bins + assert ww.max_split == ww_new.max_split + assert ww.weight_cutoff == ww_new.weight_cutoff + assert ww.mesh.id == ww_new.mesh.id From 5c10214465107277b4f046b58ff9d00e34ba4ce4 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 26 Jun 2025 03:29:45 +0200 Subject: [PATCH 059/373] added openmc.Material.mean_free_path function (#3469) --- openmc/material.py | 30 ++++++++++++++++++++++++++++++ tests/unit_tests/test_material.py | 13 +++++++++++++ 2 files changed, 43 insertions(+) diff --git a/openmc/material.py b/openmc/material.py index 770722f74..c6765178e 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -1718,6 +1718,36 @@ class Material(IDManagerMixin): return mat + def mean_free_path(self, energy: float) -> float: + """Calculate the mean free path of neutrons in the material at a given + energy. + + .. versionadded:: 0.15.3 + + Parameters + ---------- + energy : float + Neutron energy in eV + + Returns + ------- + float + Mean free path in cm + + """ + from openmc.plotter import _calculate_cexs_elem_mat + + energy_grid, cexs = _calculate_cexs_elem_mat( + this=self, + types=["total"], + ) + total_cexs = cexs[0] + + interpolated_cexs = float(np.interp(energy, energy_grid, total_cexs)) + + return 1.0 / interpolated_cexs + + class Materials(cv.CheckedList): """Collection of Materials used for an OpenMC simulation. diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index 8ad579563..db5f4ce32 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -710,3 +710,16 @@ def test_avoid_subnormal(run_in_tmpdir): # When read back in, the density should be zero mats = openmc.Materials.from_xml() assert mats[0].get_nuclide_atom_densities()['H2'] == 0.0 + + +def test_mean_free_path(): + + mat1 = openmc.Material() + mat1.add_nuclide('Si28', 1.0) + mat1.set_density('g/cm3', 2.32) + assert mat1.mean_free_path(energy=14e6) == pytest.approx(11.41, abs=1e-2) + + mat2 = openmc.Material() + mat2.add_nuclide('Pb208', 1.0) + mat2.set_density('g/cm3', 11.34) + assert mat2.mean_free_path(energy=14e6) == pytest.approx(5.65, abs=1e-2) From c116288ea389f01420600fe31f000ff7276990dc Mon Sep 17 00:00:00 2001 From: John Tramm Date: Thu, 26 Jun 2025 18:50:26 -0500 Subject: [PATCH 060/373] Updated Docs to Not Give Specific Python Version Requirement (#3473) --- docs/source/usersguide/install.rst | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/docs/source/usersguide/install.rst b/docs/source/usersguide/install.rst index 7a8cb8020..2621109f7 100644 --- a/docs/source/usersguide/install.rst +++ b/docs/source/usersguide/install.rst @@ -515,10 +515,13 @@ to install the Python package in :ref:`"editable" mode `. Prerequisites ------------- -The Python API works with Python 3.8+. In addition to Python itself, the API -relies on a number of third-party packages. All prerequisites can be installed -using Conda_ (recommended), pip_, or through the package manager in most Linux -distributions. +In addition to Python itself, the OpenMC Python API relies on a number of +third-party packages. All prerequisites can be installed using Conda_ +(recommended), pip_, or through the package manager in most Linux distributions. +The current required Python version and up-to-date list of package dependencies +can be found in the `pyproject.toml `_ +file in the root directory of the OpenMC repository. An overview of these +dependencies is provided below. .. admonition:: Required :class: error From 25d64c9b26b0bf4d4b0aad4829ea8ec225226905 Mon Sep 17 00:00:00 2001 From: Ahnaf Tahmid Chowdhury Date: Fri, 27 Jun 2025 06:49:55 +0600 Subject: [PATCH 061/373] Refactor and Harden Configuration Management (#3461) Co-authored-by: Paul Romano --- openmc/config.py | 230 +++++++++++++++++++++++--------- tests/unit_tests/test_config.py | 115 +++++++++++----- 2 files changed, 247 insertions(+), 98 deletions(-) diff --git a/openmc/config.py b/openmc/config.py index 56d8a4072..d61fb2d31 100644 --- a/openmc/config.py +++ b/openmc/config.py @@ -1,8 +1,23 @@ +"""Module for handling global configuration in OpenMC. + +This module exports a single object, `config`, that can be used to control +various settings, primarily paths to data files. It acts like a dictionary but +with special behaviors. + +Examples +-------- +>>> import openmc +>>> openmc.config['cross_sections'] = '/path/to/my/cross_sections.xml' +>>> print(openmc.config) +{'resolve_paths': True, 'cross_sections': PosixPath('/path/to/my/cross_sections.xml')} + +""" from collections.abc import MutableMapping from contextlib import contextmanager import os from pathlib import Path import warnings +from typing import Any, Dict, Iterator from openmc.data import DataLibrary from openmc.data.decay import _DECAY_ENERGY, _DECAY_PHOTON_ENERGY @@ -11,104 +26,195 @@ __all__ = ["config"] class _Config(MutableMapping): - def __init__(self, data=()): - self._mapping = {'resolve_paths': True} + """A configuration dictionary for OpenMC with special handling for path-like values. + + This class enforces valid configuration keys and synchronizes path-related + settings with their corresponding environment variables. + + Attributes + ---------- + cross_sections : pathlib.Path + Path to a cross_sections.xml file. Also sets/unsets the + OPENMC_CROSS_SECTIONS environment variable. + mg_cross_sections : pathlib.Path + Path to a multi-group cross_sections.h5 file. Also sets/unsets + the OPENMC_MG_CROSS_SECTIONS environment variable. + chain_file : pathlib.Path + Path to a depletion chain XML file. Also sets/unsets the + OPENMC_CHAIN_FILE environment variable. Setting or deleting this + clears internal decay data caches. + resolve_paths : bool + If True (default), all paths assigned are resolved to absolute + paths. If False, paths are stored as they are provided. + + """ + _PATH_KEYS: Dict[str, str] = { + 'cross_sections': 'OPENMC_CROSS_SECTIONS', + 'mg_cross_sections': 'OPENMC_MG_CROSS_SECTIONS', + 'chain_file': 'OPENMC_CHAIN_FILE' + } + + def __init__(self, data: dict = ()): + self._mapping: Dict[str, Any] = {'resolve_paths': True} self.update(data) - def __getitem__(self, key): + def __getitem__(self, key: str) -> Any: return self._mapping[key] - def __delitem__(self, key): - del self._mapping[key] - if key == 'cross_sections': - del os.environ['OPENMC_CROSS_SECTIONS'] - elif key == 'mg_cross_sections': - del os.environ['OPENMC_MG_CROSS_SECTIONS'] - elif key == 'chain_file': - del os.environ['OPENMC_CHAIN_FILE'] - # Reset photon source data since it relies on chain file - _DECAY_PHOTON_ENERGY.clear() + def __delitem__(self, key: str): + """Delete a configuration key. - def __setitem__(self, key, value): - if key == 'cross_sections': - # Force environment variable to match - self._set_path(key, value) - os.environ['OPENMC_CROSS_SECTIONS'] = str(value) - elif key == 'mg_cross_sections': - self._set_path(key, value) - os.environ['OPENMC_MG_CROSS_SECTIONS'] = str(value) - elif key == 'chain_file': - self._set_path(key, value) - os.environ['OPENMC_CHAIN_FILE'] = str(value) - # Reset photon source data since it relies on chain file + This also deletes the corresponding environment variable if the key is a + path-like key, and clears decay data caches if 'chain_file' is deleted. + 'resolve_paths' cannot be deleted. + + """ + if key == 'resolve_paths': + raise KeyError("'resolve_paths' cannot be deleted.") + del self._mapping[key] + if key in self._PATH_KEYS: + env_var = self._PATH_KEYS[key] + if env_var in os.environ: + del os.environ[env_var] + if key == 'chain_file': _DECAY_PHOTON_ENERGY.clear() _DECAY_ENERGY.clear() + + def __setitem__(self, key: str, value: Any): + """Set a configuration key and its corresponding value. + + For path-like keys, this method performs several actions: + 1. Resolves the path to an absolute path if `resolve_paths` is True. + 2. Stores the `pathlib.Path` object. + 3. Sets the corresponding environment variable (e.g., OPENMC_CROSS_SECTIONS). + 4. For 'chain_file', clears internal decay data caches. + 5. Issues a `UserWarning` if the final path does not exist. + + """ + if key in self._PATH_KEYS: + p = Path(value) + # Use .get() for robustness, defaulting to True + if self._mapping.get('resolve_paths', True): + stored_path = p.resolve(strict=False) + else: + stored_path = p + + self._mapping[key] = stored_path + os.environ[self._PATH_KEYS[key]] = str(stored_path) + + if key == 'chain_file': + _DECAY_PHOTON_ENERGY.clear() + _DECAY_ENERGY.clear() + + if not stored_path.exists(): + warnings.warn(f"Path '{stored_path}' does not exist.", UserWarning) + elif key == 'resolve_paths': + if not isinstance(value, bool): + raise TypeError("'resolve_paths' must be a boolean.") self._mapping[key] = value else: - raise KeyError(f'Unrecognized config key: {key}. Acceptable keys ' - 'are "cross_sections", "mg_cross_sections", ' - '"chain_file", and "resolve_paths".') + valid_keys = list(self._PATH_KEYS.keys()) + ['resolve_paths'] + raise KeyError( + f"Unrecognized config key: {key}. Acceptable keys are: " + f"{', '.join(repr(k) for k in valid_keys)}." + ) - def __iter__(self): + def __iter__(self) -> Iterator[str]: return iter(self._mapping) - def __len__(self): + def __len__(self) -> int: return len(self._mapping) - def __repr__(self): + def __repr__(self) -> str: return repr(self._mapping) - def _set_path(self, key, value): - self._mapping[key] = p = Path(value).resolve() - if not p.exists(): - warnings.warn(f"'{value}' does not exist.") + def clear(self): + """Clear all configuration keys except for 'resolve_paths'. + + This ensures that the path resolution behavior is not accidentally reset + when clearing the configuration. + + """ + # Create a copy of keys to iterate over for safe deletion + keys_to_delete = [k for k in self._mapping if k != 'resolve_paths'] + for key in keys_to_delete: + del self[key] @contextmanager - def patch(self, key, value): - """Temporarily change a value in the configuration. + def patch(self, key: str, value: Any): + """Context manager to temporarily change a configuration value. + + After the `with` block, the configuration is restored to its original + state. Parameters ---------- key : str - Key to change - value : object - New value + The key of the configuration value to change. + value + The new temporary value. + + Examples + -------- + >>> openmc.config['cross_sections'] = 'endf71.xml' + >>> with openmc.config.patch('cross_sections', 'fendl32.xml'): + ... # Code in this block sees the new value + ... print(f"Inside with block: {openmc.config['cross_sections']}") + >>> # Outside the block, the value is restored + >>> print(f"Outside with block: {openmc.config['cross_sections']}") + Inside with block: fendl32.xml + Outside with block: endf71.xml + """ previous_value = self.get(key) self[key] = value - yield - if previous_value is None: - del self[key] - else: - self[key] = previous_value + try: + yield + finally: + if previous_value is None: + del self[key] + else: + self[key] = previous_value -def _default_config(): - """Return default configuration""" + +def _default_config() -> _Config: + """Create a configuration initialized from environment variables. + + This function checks for OPENMC_CROSS_SECTIONS, OPENMC_MG_CROSS_SECTIONS, + and OPENMC_CHAIN_FILE environment variables. It also has logic to find + a chain file within a `cross_sections.xml` file if one is not + explicitly set. + + Returns + ------- + _Config + A new configuration object. + + """ config = _Config() - - # Set cross sections using environment variable if "OPENMC_CROSS_SECTIONS" in os.environ: config['cross_sections'] = os.environ["OPENMC_CROSS_SECTIONS"] if "OPENMC_MG_CROSS_SECTIONS" in os.environ: config['mg_cross_sections'] = os.environ["OPENMC_MG_CROSS_SECTIONS"] - - # Set depletion chain chain_file = os.environ.get("OPENMC_CHAIN_FILE") - if (chain_file is None and - config.get('cross_sections') is not None and - config['cross_sections'].exists() - ): - # Check for depletion chain in cross_sections.xml - data = DataLibrary.from_xml(config['cross_sections']) - for lib in reversed(data.libraries): - if lib['type'] == 'depletion_chain': - chain_file = lib['path'] - break + xs_path = config.get('cross_sections') + if chain_file is None and xs_path is not None and xs_path.exists(): + try: + data = DataLibrary.from_xml(xs_path) + except Exception: + # Let this pass silently if cross_sections.xml can't be parsed + # or if a dependency like lxml is not available. + pass + else: + for lib in reversed(data.libraries): + if lib['type'] == 'depletion_chain': + chain_file = xs_path.parent / lib['path'] + break if chain_file is not None: config['chain_file'] = chain_file - return config +# Global configuration dictionary for OpenMC settings. config = _default_config() diff --git a/tests/unit_tests/test_config.py b/tests/unit_tests/test_config.py index 4e87de4b7..242c59b5e 100644 --- a/tests/unit_tests/test_config.py +++ b/tests/unit_tests/test_config.py @@ -3,58 +3,101 @@ import os from pathlib import Path import openmc +from openmc.config import _default_config +from openmc.data import decay import pytest -@pytest.fixture(autouse=True, scope='module') -def reset_config(): - config = dict(openmc.config) +@pytest.fixture(autouse=True, scope='function') +def reset_config_and_env(): + """A fixture to ensure each test has a clean config, env, and CWD.""" + original_env = dict(os.environ) + original_cwd = os.getcwd() + + # Reset environment variables that affect config + for key in ['OPENMC_CROSS_SECTIONS', 'OPENMC_MG_CROSS_SECTIONS', 'OPENMC_CHAIN_FILE']: + if key in os.environ: + del os.environ[key] + + # Re-initialize the global config object + openmc.config = _default_config() + try: yield finally: - openmc.config.clear() - openmc.config.update(config) + # Restore environment and CWD + os.environ.clear() + os.environ.update(original_env) + os.chdir(original_cwd) + + # Restore config one last time for safety between modules + openmc.config = _default_config() def test_config_basics(): assert isinstance(openmc.config, Mapping) - for key, value in openmc.config.items(): - assert isinstance(key, str) - if key == 'resolve_paths': - assert isinstance(value, bool) - else: - assert isinstance(value, os.PathLike) - - # Set and delete - openmc.config['cross_sections'] = '/path/to/cross_sections.xml' + with pytest.warns(UserWarning): + openmc.config['cross_sections'] = '/path/to/cross_sections.xml' del openmc.config['cross_sections'] assert 'cross_sections' not in openmc.config assert 'OPENMC_CROSS_SECTIONS' not in os.environ - - # Can't use any key - with pytest.raises(KeyError): - openmc.config['🐖'] = '/like/to/eat/bacon' - - # ensure relative paths are expanded into absolute - # paths - chain_path = Path('./chain.xml') - openmc.config['chain_file'] = chain_path - assert openmc.config['chain_file'] == chain_path.resolve() + with pytest.raises(KeyError, match="Unrecognized config key: nuke"): + openmc.config['nuke'] = '/like/to/eat/bacon' + with pytest.raises(TypeError): + openmc.config['resolve_paths'] = 'not a bool' -def test_config_patch(): - openmc.config['cross_sections'] = '/path/to/cross_sections.xml' - with openmc.config.patch('cross_sections', '/path/to/other.xml'): - assert str(openmc.config['cross_sections']) == '/path/to/other.xml' - assert str(openmc.config['cross_sections']) == '/path/to/cross_sections.xml' +def test_config_path_resolution(tmp_path): + """Test path resolution logic.""" + os.chdir(tmp_path) + relative_path = Path("some/file.xml") + absolute_path = relative_path.resolve() + + # Test with resolve_paths = True (default) + with pytest.warns(UserWarning): + openmc.config['cross_sections'] = relative_path + assert openmc.config['cross_sections'] == absolute_path + assert openmc.config['cross_sections'].is_absolute() + + # Test with resolve_paths = False + with openmc.config.patch('resolve_paths', False): + with pytest.warns(UserWarning): + openmc.config['chain_file'] = relative_path + assert openmc.config['chain_file'] == relative_path + assert not openmc.config['chain_file'].is_absolute() + + assert openmc.config['resolve_paths'] is True -def test_config_set_envvar(): - openmc.config['cross_sections'] = '/path/to/cross_sections.xml' - assert os.environ['OPENMC_CROSS_SECTIONS'] == '/path/to/cross_sections.xml' +def test_config_patch(tmp_path): + file_a = tmp_path / "a.xml"; file_a.touch() + file_b = tmp_path / "b.xml"; file_b.touch() + openmc.config['cross_sections'] = file_a + with openmc.config.patch('cross_sections', file_b): + assert openmc.config['cross_sections'] == file_b.resolve() + assert openmc.config['cross_sections'] == file_a.resolve() - openmc.config['mg_cross_sections'] = '/path/to/mg_cross_sections.h5' - assert os.environ['OPENMC_MG_CROSS_SECTIONS'] == '/path/to/mg_cross_sections.h5' +def test_config_set_envvar(tmp_path): + """Test that setting config also sets environment variables correctly.""" + os.chdir(tmp_path) + relative_path = Path("relative.xml") + with pytest.warns(UserWarning): + openmc.config['cross_sections'] = relative_path + expected_path = str(relative_path.resolve()) + assert os.environ['OPENMC_CROSS_SECTIONS'] == expected_path - openmc.config['chain_file'] = '/path/to/chain_file.xml' - assert os.environ['OPENMC_CHAIN_FILE'] == '/path/to/chain_file.xml' + +def test_config_warning_nonexistent_path(tmp_path): + """Test that a warning is issued for a path that does not exist.""" + bad_path = tmp_path / "a/path/that/does/not/exist.xml" + with pytest.warns(UserWarning, match=f"Path '{bad_path}' does not exist."): + openmc.config['chain_file'] = bad_path + + +def test_config_chain_side_effect(tmp_path): + """Test that modifying chain_file clears decay data caches.""" + chain_file = tmp_path / "chain.xml"; chain_file.touch() + decay._DECAY_ENERGY['U235'] = (1.0, 2.0) + decay._DECAY_PHOTON_ENERGY['PU239'] = {} + openmc.config['chain_file'] = chain_file + assert not decay._DECAY_ENERGY and not decay._DECAY_PHOTON_ENERGY From b939f9003b65b8b7c1070256f51638c25e8d8c30 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Mon, 30 Jun 2025 03:33:22 -0500 Subject: [PATCH 062/373] Stabilize Adjoint Source (#3476) --- src/random_ray/flat_source_domain.cpp | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 41e93ec94..4a5b43036 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -1242,6 +1242,30 @@ void FlatSourceDomain::set_adjoint_sources(const vector& forward_flux) } } + // "Small" source regions in OpenMC are defined as those that are hit by + // MIN_HITS_PER_BATCH rays or fewer each batch. These regions typically have + // very small volumes combined with a low aspect ratio, and are often + // generated when applying a source region mesh that clips the edge of a + // curved surface. As perhaps only a few rays will visit these regions over + // the entire forward simulation, the forward flux estimates are extremely + // noisy and unreliable. In some cases, the noise may make the forward fluxes + // extremely low, leading to unphysically large adjoint source terms, + // resulting in weight windows that aggressively try to drive particles + // towards these regions. To fix this, we simply filter out any "small" source + // regions from consideration. If a source region is "small", we + // set its adjoint source to zero. This adds negligible bias to the adjoint + // flux solution, as the true total adjoint source contribution from small + // regions is likely to be negligible. +#pragma omp parallel for + for (int64_t sr = 0; sr < n_source_regions(); sr++) { + if (source_regions_.is_small(sr)) { + for (int g = 0; g < negroups_; g++) { + source_regions_.external_source(sr, g) = 0.0; + } + source_regions_.external_source_present(sr) = 0; + } + } + // Divide the fixed source term by sigma t (to save time when applying each // iteration) #pragma omp parallel for From dab8af5672d7367996fd78a40b0c75d852efe0db Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 1 Jul 2025 05:43:28 -0500 Subject: [PATCH 063/373] Support flux collapse method in `get_microxs_and_flux` (#3466) Co-authored-by: Jonathan Shimwell --- openmc/deplete/microxs.py | 134 +++++++++++++----- openmc/filter_expansion.py | 2 +- tests/regression_tests/microxs/test.py | 71 +++++----- .../microxs/test_reference_materials.csv | 25 ---- .../test_reference_materials_direct.csv | 7 + .../microxs/test_reference_materials_flux.csv | 7 + .../microxs/test_reference_mesh.csv | 25 ---- .../microxs/test_reference_mesh_direct.csv | 7 + .../microxs/test_reference_mesh_flux.csv | 7 + 9 files changed, 163 insertions(+), 122 deletions(-) delete mode 100644 tests/regression_tests/microxs/test_reference_materials.csv create mode 100644 tests/regression_tests/microxs/test_reference_materials_direct.csv create mode 100644 tests/regression_tests/microxs/test_reference_materials_flux.csv delete mode 100644 tests/regression_tests/microxs/test_reference_mesh.csv create mode 100644 tests/regression_tests/microxs/test_reference_mesh_direct.csv create mode 100644 tests/regression_tests/microxs/test_reference_mesh_flux.csv diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index d478db11b..cbc8b1c88 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -5,8 +5,10 @@ IndependentOperator class for depletion. """ from __future__ import annotations -from collections.abc import Iterable, Sequence +from collections.abc import Sequence +import shutil from tempfile import TemporaryDirectory +from typing import Union, TypeAlias import pandas as pd import numpy as np @@ -27,19 +29,39 @@ _valid_rxns.append('fission') _valid_rxns.append('damage-energy') +# TODO: Replace with type statement when support is Python 3.12+ +DomainTypes: TypeAlias = Union[ + Sequence[openmc.Material], + Sequence[openmc.Cell], + Sequence[openmc.Universe], + openmc.MeshBase, + openmc.Filter +] + + def get_microxs_and_flux( - model: openmc.Model, - domains, - nuclides: Iterable[str] | None = None, - reactions: Iterable[str] | None = None, - energies: Iterable[float] | str | None = None, - chain_file: PathLike | Chain | None = None, - run_kwargs=None - ) -> tuple[list[np.ndarray], list[MicroXS]]: - """Generate a microscopic cross sections and flux from a Model + model: openmc.Model, + domains: DomainTypes, + nuclides: Sequence[str] | None = None, + reactions: Sequence[str] | None = None, + energies: Sequence[float] | str | None = None, + reaction_rate_mode: str = 'direct', + chain_file: PathLike | Chain | None = None, + path_statepoint: PathLike | None = None, + run_kwargs=None +) -> tuple[list[np.ndarray], list[MicroXS]]: + """Generate microscopic cross sections and fluxes for multiple domains. + + This function runs a neutron transport solve to obtain the flux and reaction + rates in the specified domains and computes multigroup microscopic cross + sections that can be used in depletion calculations with the + :class:`~openmc.deplete.IndependentOperator` class. .. versionadded:: 0.14.0 + .. versionchanged:: 0.15.3 + Added `reaction_rate_mode` and `path_statepoint` arguments. + Parameters ---------- model : openmc.Model @@ -53,12 +75,22 @@ def get_microxs_and_flux( Reactions to get cross sections for. If not specified, all neutron reactions listed in the depletion chain file are used. energies : iterable of float or str - Energy group boundaries in [eV] or the name of the group structure + Energy group boundaries in [eV] or the name of the group structure. + If left as None energies will default to [0.0, 100e6] + reaction_rate_mode : {"direct", "flux"}, optional + Indicate how reaction rates should be calculated. The "direct" method + tallies reaction rates directly. The "flux" method tallies a multigroup + flux spectrum and then collapses multigroup reaction rates after a + transport solve (with an option to tally some reaction rates directly). chain_file : PathLike or Chain, optional Path to the depletion chain XML file or an instance of openmc.deplete.Chain. Used to determine cross sections for materials not present in the inital composition. Defaults to ``openmc.config['chain_file']``. + path_statepoint : path-like, optional + Path to write the statepoint file from the neutron transport solve to. + By default, The statepoint file is written to a temporary directory and + is not kept. run_kwargs : dict, optional Keyword arguments passed to :meth:`openmc.Model.run` @@ -69,7 +101,13 @@ def get_microxs_and_flux( list of MicroXS Cross section data in [b] for each domain + See Also + -------- + openmc.deplete.IndependentOperator + """ + check_value('reaction_rate_mode', reaction_rate_mode, {'direct', 'flux'}) + # Save any original tallies on the model original_tallies = model.tallies @@ -85,8 +123,8 @@ def get_microxs_and_flux( # Set up the reaction rate and flux tallies if energies is None: - energy_filter = openmc.EnergyFilter([0.0, 100.0e6]) - elif isinstance(energies, str): + energies = [0.0, 100.0e6] + if isinstance(energies, str): energy_filter = openmc.EnergyFilter.from_group_structure(energies) else: energy_filter = openmc.EnergyFilter(energies) @@ -104,16 +142,18 @@ def get_microxs_and_flux( else: raise ValueError(f"Unsupported domain type: {type(domains[0])}") - rr_tally = openmc.Tally(name='MicroXS RR') - rr_tally.filters = [domain_filter, energy_filter] - rr_tally.nuclides = nuclides - rr_tally.multiply_density = False - rr_tally.scores = reactions - flux_tally = openmc.Tally(name='MicroXS flux') flux_tally.filters = [domain_filter, energy_filter] flux_tally.scores = ['flux'] - model.tallies = openmc.Tallies([rr_tally, flux_tally]) + model.tallies = [flux_tally] + + if reaction_rate_mode == 'direct': + rr_tally = openmc.Tally(name='MicroXS RR') + rr_tally.filters = [domain_filter, energy_filter] + rr_tally.nuclides = nuclides + rr_tally.multiply_density = False + rr_tally.scores = reactions + model.tallies.append(rr_tally) if openmc.lib.is_initialized: openmc.lib.finalize() @@ -134,33 +174,55 @@ def get_microxs_and_flux( statepoint_path = model.run(**run_kwargs) if comm.rank == 0: + # Move the statepoint file if it is being saved to a specific path + if path_statepoint is not None: + shutil.move(statepoint_path, path_statepoint) + statepoint_path = path_statepoint + with StatePoint(statepoint_path) as sp: - rr_tally = sp.tallies[rr_tally.id] - rr_tally._read_results() + if reaction_rate_mode == 'direct': + rr_tally = sp.tallies[rr_tally.id] + rr_tally._read_results() flux_tally = sp.tallies[flux_tally.id] flux_tally._read_results() - rr_tally = comm.bcast(rr_tally) + # Get flux values and make energy groups last dimension flux_tally = comm.bcast(flux_tally) - # Get reaction rates and flux values - reaction_rates = rr_tally.get_reshaped_data() # (domains, groups, nuclides, reactions) flux = flux_tally.get_reshaped_data() # (domains, groups, 1, 1) - - # Make energy groups last dimension - reaction_rates = np.moveaxis(reaction_rates, 1, -1) # (domains, nuclides, reactions, groups) flux = np.moveaxis(flux, 1, -1) # (domains, 1, 1, groups) - # Divide RR by flux to get microscopic cross sections - xs = np.empty_like(reaction_rates) # (domains, nuclides, reactions, groups) - d, _, _, g = np.nonzero(flux) - xs[d, ..., g] = reaction_rates[d, ..., g] / flux[d, :, :, g] + # Create list where each item corresponds to one domain + fluxes = list(flux.squeeze((1, 2))) + + if reaction_rate_mode == 'direct': + # Get reaction rates + rr_tally = comm.bcast(rr_tally) + reaction_rates = rr_tally.get_reshaped_data() # (domains, groups, nuclides, reactions) + + # Make energy groups last dimension + reaction_rates = np.moveaxis(reaction_rates, 1, -1) # (domains, nuclides, reactions, groups) + + # Divide RR by flux to get microscopic cross sections. The indexing + # ensures that only non-zero flux values are used, and broadcasting is + # applied to align the shapes of reaction_rates and flux for division. + xs = np.empty_like(reaction_rates) # (domains, nuclides, reactions, groups) + d, _, _, g = np.nonzero(flux) + xs[d, ..., g] = reaction_rates[d, ..., g] / flux[d, :, :, g] + + # Create lists where each item corresponds to one domain + micros = [MicroXS(xs_i, nuclides, reactions) for xs_i in xs] + else: + micros = [MicroXS.from_multigroup_flux( + energies=energies, + multigroup_flux=flux_i, + chain_file=chain_file, + nuclides=nuclides, + reactions=reactions + ) for flux_i in fluxes] # Reset tallies model.tallies = original_tallies - # Create lists where each item corresponds to one domain - fluxes = list(flux.squeeze((1, 2))) - micros = [MicroXS(xs_i, nuclides, reactions) for xs_i in xs] return fluxes, micros @@ -230,7 +292,7 @@ class MicroXS: ---------- energies : iterable of float or str Energy group boundaries in [eV] or the name of the group structure - multi_group_flux : iterable of float + multigroup_flux : iterable of float Energy-dependent multigroup flux values chain_file : PathLike or Chain, optional Path to the depletion chain XML file or an instance of diff --git a/openmc/filter_expansion.py b/openmc/filter_expansion.py index f8e677578..cdb2f20e0 100644 --- a/openmc/filter_expansion.py +++ b/openmc/filter_expansion.py @@ -3,7 +3,7 @@ from numbers import Integral, Real import lxml.etree as ET import openmc.checkvalue as cv -from . import Filter +from .filter import Filter class ExpansionFilter(Filter): diff --git a/tests/regression_tests/microxs/test.py b/tests/regression_tests/microxs/test.py index a35150a1b..70833bb39 100644 --- a/tests/regression_tests/microxs/test.py +++ b/tests/regression_tests/microxs/test.py @@ -13,55 +13,56 @@ CHAIN_FILE = Path(__file__).parents[2] / "chain_simple.xml" @pytest.fixture(scope="module") def model(): fuel = openmc.Material(name="uo2") - fuel.add_element("U", 1, percent_type="ao", enrichment=4.25) - fuel.add_element("O", 2) + fuel.add_nuclide("U235", 1.0) + fuel.add_nuclide("O16", 2.0) fuel.set_density("g/cc", 10.4) - clad = openmc.Material(name="clad") - clad.add_element("Zr", 1) - clad.set_density("g/cc", 6) - - water = openmc.Material(name="water") - water.add_element("O", 1) - water.add_element("H", 2) - water.set_density("g/cc", 1.0) - water.add_s_alpha_beta("c_H_in_H2O") - - radii = [0.42, 0.45] - fuel.volume = np.pi * radii[0] ** 2 - - materials = openmc.Materials([fuel, clad, water]) - - pin_surfaces = [openmc.ZCylinder(r=r) for r in radii] - pin_univ = openmc.model.pin(pin_surfaces, materials) - bound_box = openmc.model.RectangularPrism(1.24, 1.24, boundary_type="reflective") - root_cell = openmc.Cell(fill=pin_univ, region=-bound_box) - geometry = openmc.Geometry([root_cell]) + sphere = openmc.Sphere(r=10.0, boundary_type='vacuum') + cell = openmc.Cell(region=-sphere, fill=fuel) + geometry = openmc.Geometry([cell]) settings = openmc.Settings() settings.particles = 1000 settings.inactive = 5 settings.batches = 10 - return openmc.Model(geometry, materials, settings) + return openmc.Model(geometry, settings=settings) -@pytest.mark.parametrize("domain_type", ["materials", "mesh"]) -def test_from_model(model, domain_type): +@pytest.mark.parametrize( + "domain_type, rr_mode", + [ + ("materials", "direct"), + ("materials", "flux"), + ("mesh", "direct"), + ("mesh", "flux"), + ] +) +def test_from_model(model, domain_type, rr_mode): if domain_type == 'materials': - domains = model.materials[:1] + domains = list(model.geometry.get_all_materials().values()) elif domain_type == 'mesh': mesh = openmc.RegularMesh() - mesh.lower_left = (-0.62, -0.62) - mesh.upper_right = (0.62, 0.62) - mesh.dimension = (3, 3) + mesh.lower_left = (-10., -10.) + mesh.upper_right = (10., 10.) + mesh.dimension = (1, 1) domains = mesh - nuclides = ['U234', 'U235', 'U238', 'U236', 'O16', 'O17', 'I135', 'Xe135', - 'Xe136', 'Cs135', 'Gd157', 'Gd156'] - _, test_xs = get_microxs_and_flux(model, domains, nuclides, chain_file=CHAIN_FILE) + nuclides = ['U235', 'O16', 'Xe135'] + kwargs = { + 'reaction_rate_mode': rr_mode, + 'chain_file': CHAIN_FILE, + 'path_statepoint': 'neutron_transport.h5', + } + if rr_mode == 'flux': + kwargs['energies'] = 'CASMO-40' + _, test_xs = get_microxs_and_flux(model, domains, nuclides, **kwargs) if config['update']: - test_xs[0].to_csv(f'test_reference_{domain_type}.csv') - - ref_xs = MicroXS.from_csv(f'test_reference_{domain_type}.csv') + test_xs[0].to_csv(f'test_reference_{domain_type}_{rr_mode}.csv') + # Make sure results match reference results + ref_xs = MicroXS.from_csv(f'test_reference_{domain_type}_{rr_mode}.csv') np.testing.assert_allclose(test_xs[0].data, ref_xs.data, rtol=1e-11) + + # Make sure statepoint file was saved + assert Path('neutron_transport.h5').exists() + Path('neutron_transport.h5').unlink() diff --git a/tests/regression_tests/microxs/test_reference_materials.csv b/tests/regression_tests/microxs/test_reference_materials.csv deleted file mode 100644 index 3e679f980..000000000 --- a/tests/regression_tests/microxs/test_reference_materials.csv +++ /dev/null @@ -1,25 +0,0 @@ -nuclides,reactions,groups,xs -U234,"(n,gamma)",1,21.418670317831076 -U234,fission,1,0.5014588470882162 -U235,"(n,gamma)",1,10.343944102483215 -U235,fission,1,47.46718472611895 -U238,"(n,gamma)",1,0.8741166723597229 -U238,fission,1,0.10829568455139067 -U236,"(n,gamma)",1,9.08348678468935 -U236,fission,1,0.3325287927011424 -O16,"(n,gamma)",1,7.548646353912426e-05 -O16,fission,1,0.0 -O17,"(n,gamma)",1,0.00040184862213103105 -O17,fission,1,0.0 -I135,"(n,gamma)",1,6.691256508942912 -I135,fission,1,0.0 -Xe135,"(n,gamma)",1,223998.6418566729 -Xe135,fission,1,0.0 -Xe136,"(n,gamma)",1,0.022934362666193503 -Xe136,fission,1,0.0 -Cs135,"(n,gamma)",1,2.2845395222353204 -Cs135,fission,1,0.0 -Gd157,"(n,gamma)",1,12582.07962003624 -Gd157,fission,1,0.0 -Gd156,"(n,gamma)",1,2.942112751533234 -Gd156,fission,1,0.0 diff --git a/tests/regression_tests/microxs/test_reference_materials_direct.csv b/tests/regression_tests/microxs/test_reference_materials_direct.csv new file mode 100644 index 000000000..3259d0151 --- /dev/null +++ b/tests/regression_tests/microxs/test_reference_materials_direct.csv @@ -0,0 +1,7 @@ +nuclides,reactions,groups,xs +U235,"(n,gamma)",1,0.14765501510184456 +U235,fission,1,1.2517200956290817 +O16,"(n,gamma)",1,0.00010872314985710938 +O16,fission,1,0.0 +Xe135,"(n,gamma)",1,0.014333667335215764 +Xe135,fission,1,0.0 diff --git a/tests/regression_tests/microxs/test_reference_materials_flux.csv b/tests/regression_tests/microxs/test_reference_materials_flux.csv new file mode 100644 index 000000000..5023e0d0e --- /dev/null +++ b/tests/regression_tests/microxs/test_reference_materials_flux.csv @@ -0,0 +1,7 @@ +nuclides,reactions,groups,xs +U235,"(n,gamma)",1,0.15018326758942505 +U235,fission,1,1.2603151141390958 +O16,"(n,gamma)",1,0.00012159621938463765 +O16,fission,1,0.0 +Xe135,"(n,gamma)",1,0.015180177095633546 +Xe135,fission,1,0.0 diff --git a/tests/regression_tests/microxs/test_reference_mesh.csv b/tests/regression_tests/microxs/test_reference_mesh.csv deleted file mode 100644 index 1882372b1..000000000 --- a/tests/regression_tests/microxs/test_reference_mesh.csv +++ /dev/null @@ -1,25 +0,0 @@ -nuclides,reactions,groups,xs -U234,"(n,gamma)",1,27.027171724208227 -U234,fission,1,0.04333740860093498 -U235,"(n,gamma)",1,12.683875995776193 -U235,fission,1,4.2596665957162605 -U238,"(n,gamma)",1,4.479719141496804 -U238,fission,1,0.009460665924409056 -U236,"(n,gamma)",1,8.469286849810802 -U236,fission,1,0.027373590840715795 -O16,"(n,gamma)",1,7.478160204479271e-05 -O16,fission,1,0.0 -O17,"(n,gamma)",1,0.0004743959164164789 -O17,fission,1,0.0 -I135,"(n,gamma)",1,8.33959524761822 -I135,fission,1,0.0 -Xe135,"(n,gamma)",1,282068.447252079 -Xe135,fission,1,0.0 -Xe136,"(n,gamma)",1,0.02888928065916194 -Xe136,fission,1,0.0 -Cs135,"(n,gamma)",1,2.5863526577468408 -Cs135,fission,1,0.0 -Gd157,"(n,gamma)",1,16518.24083307153 -Gd157,fission,1,0.0 -Gd156,"(n,gamma)",1,2.838514589417232 -Gd156,fission,1,0.0 diff --git a/tests/regression_tests/microxs/test_reference_mesh_direct.csv b/tests/regression_tests/microxs/test_reference_mesh_direct.csv new file mode 100644 index 000000000..bd07a3237 --- /dev/null +++ b/tests/regression_tests/microxs/test_reference_mesh_direct.csv @@ -0,0 +1,7 @@ +nuclides,reactions,groups,xs +U235,"(n,gamma)",1,0.14765501510184456 +U235,fission,1,1.2517200956290815 +O16,"(n,gamma)",1,0.00010872314985710936 +O16,fission,1,0.0 +Xe135,"(n,gamma)",1,0.014333667335215761 +Xe135,fission,1,0.0 diff --git a/tests/regression_tests/microxs/test_reference_mesh_flux.csv b/tests/regression_tests/microxs/test_reference_mesh_flux.csv new file mode 100644 index 000000000..d946ada80 --- /dev/null +++ b/tests/regression_tests/microxs/test_reference_mesh_flux.csv @@ -0,0 +1,7 @@ +nuclides,reactions,groups,xs +U235,"(n,gamma)",1,0.15018326758942507 +U235,fission,1,1.2603151141390958 +O16,"(n,gamma)",1,0.00012159621938463766 +O16,fission,1,0.0 +Xe135,"(n,gamma)",1,0.015180177095633546 +Xe135,fission,1,0.0 From ecfb666db735544dd6a76b88c02f57049111cbf2 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 1 Jul 2025 09:03:28 -0500 Subject: [PATCH 064/373] Allow spatial constraints on element sources within MeshSource (#3431) --- include/openmc/source.h | 29 +++++++--- src/source.cpp | 53 ++++++++++-------- tests/unit_tests/test_source_mesh.py | 81 ++++++++++++++-------------- 3 files changed, 94 insertions(+), 69 deletions(-) diff --git a/include/openmc/source.h b/include/openmc/source.h index e82c42269..d58195f10 100644 --- a/include/openmc/source.h +++ b/include/openmc/source.h @@ -139,6 +139,9 @@ public: DomainType domain_type() const { return domain_type_; } const std::unordered_set& domain_ids() const { return domain_ids_; } + // Setter for spatial distribution + void set_space(UPtrSpace space) { space_ = std::move(space); } + protected: // Indicates whether derived class already handles constraints bool constraints_applied() const override { return true; } @@ -205,6 +208,23 @@ typedef unique_ptr create_compiled_source_t(std::string parameters); //! Mesh-based source with different distributions for each element //============================================================================== +// Helper class to sample spatial position on a single mesh element +class MeshElementSpatial : public SpatialDistribution { +public: + MeshElementSpatial(int32_t mesh_index, int elem_index) + : mesh_index_(mesh_index), elem_index_(elem_index) + {} + + //! Sample a position from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled position + Position sample(uint64_t* seed) const override; + +private: + int32_t mesh_index_ {C_NONE}; //!< Index in global meshes array + int elem_index_; //! Index of mesh element +}; + class MeshSource : public Source { public: // Constructors @@ -219,18 +239,15 @@ public: double strength() const override { return space_->total_strength(); } // Accessors - const std::unique_ptr& source(int32_t i) const + const unique_ptr& source(int32_t i) const { return sources_.size() == 1 ? sources_[0] : sources_[i]; } -protected: - bool constraints_applied() const override { return true; } - private: // Data members - unique_ptr space_; //!< Mesh spatial - vector> sources_; //!< Source distributions + unique_ptr space_; //!< Mesh spatial + vector> sources_; //!< Source distributions }; //============================================================================== diff --git a/src/source.cpp b/src/source.cpp index 6ee0b5603..65873f5a7 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -239,7 +239,9 @@ bool Source::satisfies_spatial_constraints(Position r) const if (!domain_ids_.empty()) { if (domain_type_ == DomainType::MATERIAL) { auto mat_index = geom_state.material(); - if (mat_index != MATERIAL_VOID) { + if (mat_index == MATERIAL_VOID) { + accepted = false; + } else { accepted = contains(domain_ids_, model::materials[mat_index]->id()); } } else { @@ -525,6 +527,15 @@ CompiledSourceWrapper::~CompiledSourceWrapper() #endif } +//============================================================================== +// MeshElementSpatial implementation +//============================================================================== + +Position MeshElementSpatial::sample(uint64_t* seed) const +{ + return model::meshes[mesh_index_]->sample_element(elem_index_, seed); +} + //============================================================================== // MeshSource implementation //============================================================================== @@ -539,10 +550,23 @@ MeshSource::MeshSource(pugi::xml_node node) : Source(node) // read all source distributions and populate strengths vector for MeshSpatial // object for (auto source_node : node.children("source")) { - sources_.emplace_back(Source::create(source_node)); + auto src = Source::create(source_node); + if (auto ptr = dynamic_cast(src.get())) { + src.release(); + sources_.emplace_back(ptr); + } else { + fatal_error( + "The source assigned to each element must be an IndependentSource."); + } strengths.push_back(sources_.back()->strength()); } + // Set spatial distributions for each mesh element + for (int elem_index = 0; elem_index < sources_.size(); ++elem_index) { + sources_[elem_index]->set_space( + std::make_unique(mesh_idx, elem_index)); + } + // the number of source distributions should either be one or equal to the // number of mesh elements if (sources_.size() > 1 && sources_.size() != mesh->n_bins()) { @@ -556,29 +580,12 @@ MeshSource::MeshSource(pugi::xml_node node) : Source(node) SourceSite MeshSource::sample(uint64_t* seed) const { - // Sample the CDF defined in initialization above + // Sample a mesh element based on the relative strengths int32_t element = space_->sample_element_index(seed); - // Sample position and apply rejection on spatial domains - Position r; - do { - r = space_->mesh()->sample_element(element, seed); - } while (!this->satisfies_spatial_constraints(r)); - - SourceSite site; - while (true) { - // Sample source for the chosen element and replace the position - site = source(element)->sample_with_constraints(seed); - site.r = r; - - // Apply other rejections - if (satisfies_energy_constraints(site.E) && - satisfies_time_constraints(site.time)) { - break; - } - } - - return site; + // Sample the distribution for the specific mesh element; note that the + // spatial distribution has been set for each element using MeshElementSpatial + return source(element)->sample_with_constraints(seed); } //============================================================================== diff --git a/tests/unit_tests/test_source_mesh.py b/tests/unit_tests/test_source_mesh.py index d023c1335..2550cb87e 100644 --- a/tests/unit_tests/test_source_mesh.py +++ b/tests/unit_tests/test_source_mesh.py @@ -1,5 +1,7 @@ from itertools import product from pathlib import Path +from math import sqrt +import random import pytest import numpy as np @@ -334,13 +336,10 @@ def test_umesh_source_independent(run_in_tmpdir, request, void_model, library): n_elements = 12_000 model.settings.source = openmc.MeshSource(uscd_mesh, n_elements*[ind_source]) model.export_to_model_xml() - try: - openmc.lib.init() + with openmc.lib.run_in_memory(): openmc.lib.simulation_init() sites = openmc.lib.sample_external_source(10) openmc.lib.statepoint_write('statepoint.h5') - finally: - openmc.lib.finalize() with openmc.StatePoint('statepoint.h5') as sp: uscd_mesh = sp.meshes[uscd_mesh.id] @@ -351,51 +350,53 @@ def test_umesh_source_independent(run_in_tmpdir, request, void_model, library): assert site.r in bounding_box -def test_mesh_source_file(run_in_tmpdir): - # Creating a source file with a single particle - source_particle = openmc.SourceParticle(time=10.0) - openmc.write_source_file([source_particle], 'source.h5') - file_source = openmc.FileSource('source.h5') +def test_mesh_source_constraints(run_in_tmpdir): + """Test application of constraints to underlying mesh element sources""" + # Create simple model with two cells + m1 = openmc.Material() + m1.add_nuclide('H1', 1.0) + m2 = m1.clone() + sph = openmc.Sphere(r=100, boundary_type='vacuum') + box1 = openmc.model.RectangularParallelepiped(-1, 0, -1, 1, -1, 1) + box2 = openmc.model.RectangularParallelepiped(0, 2, -1, 1, -1, 1) + cell1 = openmc.Cell(fill=m1, region=-box1) + cell2 = openmc.Cell(fill=m2, region=-box2) + outer = openmc.Cell(region=-sph & (+box1 | +box2)) model = openmc.Model() + model.geometry = openmc.Geometry([cell1, cell2, outer]) - rect_prism = openmc.model.RectangularParallelepiped( - -5.0, 5.0, -5.0, 5.0, -5.0, 5.0, boundary_type='vacuum') - - mat = openmc.Material() - mat.add_nuclide('H1', 1.0) - - model.geometry = openmc.Geometry([openmc.Cell(fill=mat, region=-rect_prism)]) - model.settings.particles = 1000 - model.settings.batches = 10 - model.settings.run_mode = 'fixed source' - + # Define a mesh covering the two cells: the first mesh element contains + # cell1 (-1 < x < 0) and the second element contains cells2 (0 < x < 2) mesh = openmc.RegularMesh() - mesh.lower_left = (-1, -2, -3) - mesh.upper_right = (2, 3, 4) - mesh.dimension = (1, 1, 1) + mesh.lower_left = (-3., -1., -1.) + mesh.upper_right = (3., 1., 1.) + mesh.dimension = (2, 1, 1) - model.settings.source = openmc.MeshSource(mesh, [file_source]) + # Define a mesh source with a randomly chosen probability + p = random.random() + src1 = openmc.IndependentSource(strength=p, constraints={'domains': [cell1]}) + src2 = openmc.IndependentSource(strength=1 - p, constraints={'domains': [cell2]}) + model.settings.source = openmc.MeshSource(mesh, [src1, src2]) + # Finish settings and export + model.settings.particles = 100 + model.settings.batches = 1 model.export_to_model_xml() - openmc.lib.init() - openmc.lib.simulation_init() - sites = openmc.lib.sample_external_source(10) - openmc.lib.simulation_finalize() - openmc.lib.finalize() + with openmc.lib.run_in_memory(): + # Sample sites from the source + sites = openmc.lib.sample_external_source(N := 1000) - # The mesh bounds do not contain the point of the lone source site in the - # file source, so it should not appear in the set of source sites produced - # from the mesh source. Additionally, the source should be located within - # the mesh - bbox = mesh.bounding_box - for site in sites: - assert site.r != (0, 0, 0) - assert site.E == source_particle.E - assert site.u == source_particle.u - assert site.time == source_particle.time - assert site.r in bbox + # Check that all sites are either in cell1 or cell2 + xs = np.array([s.r[0] for s in sites]) + assert (xs >= -1.0).all() + assert (xs <= 2.0).all() + + # Check that the correct percentage of the sites are in cell1 + sigma = sqrt(p*(1- p)/N) + frac = xs[(-1.0 <= xs) & (xs <= 0.0)].size / N + assert frac == pytest.approx(p, abs=5*sigma) @pytest.mark.parametrize("mesh_type", ('rectangular', 'cylindrical', 'spherical')) From eb74d497d2cfa784d9d628a79fda9f4c509b87d4 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 1 Jul 2025 12:43:45 -0500 Subject: [PATCH 065/373] Introduce `openmc.lib.TemporarySession` context manager (#3475) --- docs/source/pythonapi/capi.rst | 1 + openmc/deplete/chain.py | 57 ++++++++++++++++------ openmc/deplete/microxs.py | 51 ++++++++------------ openmc/lib/core.py | 65 ++++++++++++++++++++++++++ openmc/lib/nuclide.py | 6 +++ openmc/mesh.py | 37 +++++++-------- openmc/weight_windows.py | 10 ++-- src/nuclide.cpp | 3 +- tests/unit_tests/test_deplete_chain.py | 6 +-- 9 files changed, 160 insertions(+), 76 deletions(-) diff --git a/docs/source/pythonapi/capi.rst b/docs/source/pythonapi/capi.rst index 63fc5d11b..67eca0094 100644 --- a/docs/source/pythonapi/capi.rst +++ b/docs/source/pythonapi/capi.rst @@ -89,6 +89,7 @@ Classes SphericalMesh SurfaceFilter Tally + TemporarySession UniverseFilter UnstructuredMesh WeightFilter diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 07db48799..8e24f716b 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -11,6 +11,7 @@ import re from collections import defaultdict, namedtuple from collections.abc import Mapping, Iterable from numbers import Real, Integral +from pathlib import Path from warnings import warn from typing import List @@ -278,7 +279,6 @@ class Chain: """Number of nuclides in chain.""" return len(self.nuclides) - @property def stable_nuclides(self) -> List[Nuclide]: """List of stable nuclides available in the chain""" @@ -298,6 +298,7 @@ class Chain: Nuclide to add """ + _invalidate_chain_cache(self) self.nuclide_dict[nuclide.name] = len(self.nuclides) self.nuclides.append(nuclide) @@ -463,7 +464,6 @@ class Chain: nuclide.add_reaction('fission', None, q_value, 1.0) fissionable = True - if fissionable: if parent in fpy_data: fpy = fpy_data[parent] @@ -558,6 +558,9 @@ class Chain: nuc = Nuclide.from_xml(nuclide_elem, root, this_q) chain.add_nuclide(nuc) + # Store path of XML file (used for handling cache invalidation) + chain._xml_path = str(Path(filename).resolve()) + return chain def export_to_xml(self, filename): @@ -888,7 +891,7 @@ class Chain: -------- :meth:`get_branch_ratios` """ - + _invalidate_chain_cache(self) # Store some useful information through the validation stage sums = {} @@ -1027,6 +1030,7 @@ class Chain: @fission_yields.setter def fission_yields(self, yields): + _invalidate_chain_cache(self) if yields is not None: if isinstance(yields, Mapping): yields = [yields] @@ -1249,6 +1253,10 @@ class Chain: return found +# A global cache for Chain objects +_CHAIN_CACHE = {} + + def _get_chain( chain_file: PathLike | Chain | None = None, fission_q: dict | None = None @@ -1269,16 +1277,39 @@ def _get_chain( Chain Depletion chain instance. """ + # If chain_file is already a Chain, return it directly if isinstance(chain_file, Chain): return chain_file - elif isinstance(chain_file, PathLike | None): - if chain_file is None: - chain_file = openmc.config.get('chain_file') - if 'chain_file' not in openmc.config: - raise DataError( - "No depletion chain specified and could not find depletion " - "chain in openmc.config['chain_file']" - ) - return Chain.from_xml(chain_file, fission_q) - else: + + # Resolve chain_file based on config if None + if chain_file is None: + chain_file = openmc.config.get('chain_file') + if 'chain_file' not in openmc.config: + raise DataError( + "No depletion chain specified and could not find depletion " + "chain in openmc.config['chain_file']" + ) + elif not isinstance(chain_file, PathLike): raise TypeError("chain_file must be path-like, a Chain, or None") + + # Determine the key for the cache, which consists of the absolute path, the + # file modification time, the file size, and the fission Q values. + chain_path = Path(chain_file).resolve() + stat_result = chain_path.stat() + fq_tuple = tuple(sorted(fission_q.items())) if fission_q else () + key = (chain_path, stat_result.st_mtime, stat_result.st_size, fq_tuple) + + # Check the global cache. If not cached, load the chain from XML and store + global _CHAIN_CACHE + if key not in _CHAIN_CACHE: + _CHAIN_CACHE[key] = Chain.from_xml(chain_path, fission_q) + return _CHAIN_CACHE[key] + + +def _invalidate_chain_cache(chain): + """Invalidate the cache for a specific Chain (when it is modifed).""" + if hasattr(chain, '_xml_path'): + # Remove all entries with the same path as self._xml_path + for key in list(_CHAIN_CACHE.keys()): + if str(key[0]) == chain._xml_path: + del _CHAIN_CACHE[key] diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index cbc8b1c88..df78f8a26 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -14,7 +14,6 @@ import pandas as pd import numpy as np from openmc.checkvalue import check_type, check_value, check_iterable_type, PathLike -from openmc.utility_funcs import change_directory from openmc import StatePoint from openmc.mgxs import GROUP_STRUCTURES from openmc.data import REACTION_MT @@ -286,6 +285,10 @@ class MicroXS: sections available. MicroXS entry will be 0 if the nuclide cross section is not found. + It is recommended to make repeated calls to this method within a context + manager using the :class:`openmc.lib.TemporarySession` class to avoid + re-initializing OpenMC and loading cross sections each time. + .. versionadded:: 0.15.0 Parameters @@ -349,37 +352,23 @@ class MicroXS: # Create 3D array for microscopic cross sections microxs_arr = np.zeros((len(nuclides), len(mts), 1)) - # Create a material with all nuclides - mat_all_nucs = openmc.Material() - for nuc in nuclides: - if nuc in nuclides_with_data: - mat_all_nucs.add_nuclide(nuc, 1.0) - mat_all_nucs.set_density("atom/b-cm", 1.0) + def compute_microxs(): + # For each nuclide and reaction, compute the flux-averaged xs + for nuc_index, nuc in enumerate(nuclides): + if nuc not in nuclides_with_data: + continue + lib_nuc = openmc.lib.load_nuclide(nuc) + for mt_index, mt in enumerate(mts): + microxs_arr[nuc_index, mt_index, 0] = lib_nuc.collapse_rate( + mt, temperature, energies, multigroup_flux + ) - # Create simple model containing the above material - surf1 = openmc.Sphere(boundary_type="vacuum") - surf1_cell = openmc.Cell(fill=mat_all_nucs, region=-surf1) - model = openmc.Model() - model.geometry = openmc.Geometry([surf1_cell]) - model.settings = openmc.Settings( - particles=1, batches=1, output={'summary': False}) - - with change_directory(tmpdir=True): - # Export model within temporary directory - model.export_to_model_xml() - - with openmc.lib.run_in_memory(**init_kwargs): - # For each nuclide and reaction, compute the flux-averaged - # cross section - for nuc_index, nuc in enumerate(nuclides): - if nuc not in nuclides_with_data: - continue - lib_nuc = openmc.lib.nuclides[nuc] - for mt_index, mt in enumerate(mts): - xs = lib_nuc.collapse_rate( - mt, temperature, energies, multigroup_flux - ) - microxs_arr[nuc_index, mt_index, 0] = xs + # Compute microscopic cross sections within a temporary session + if not openmc.lib.is_initialized: + with openmc.lib.TemporarySession(**init_kwargs): + compute_microxs() + else: + compute_microxs() return cls(microxs_arr, nuclides, reactions) diff --git a/openmc/lib/core.py b/openmc/lib/core.py index 577913dcb..eac0e1784 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -4,7 +4,9 @@ from ctypes import (c_bool, c_int, c_int32, c_int64, c_double, c_char_p, c_uint64, c_size_t) import sys import os +from pathlib import Path from random import getrandbits +from tempfile import TemporaryDirectory import numpy as np from numpy.ctypeslib import as_array @@ -617,6 +619,69 @@ def run_in_memory(**kwargs): finalize() +class TemporarySession: + """Context manager for running via openmc.lib in a temporary directory. + + This class is useful for accessing functionality from openmc.lib without + polluting your current working directory with OpenMC files. It is used + internally as a persistent session to avoid loading cross sections multiple + times. + + Parameters + ---------- + model : openmc.Model, optional + OpenMC model to use for the session. If None, a minimal working model is + created. + **init_kwargs + Keyword arguments to pass to :func:`openmc.lib.init`. + + Attributes + ---------- + model : openmc.Model + The OpenMC model used for the session. + + """ + def __init__(self, model=None, **init_kwargs): + self.init_kwargs = init_kwargs + if model is None: + surf = openmc.Sphere(boundary_type="vacuum") + cell = openmc.Cell(region=-surf) + model = openmc.Model() + model.geometry = openmc.Geometry([cell]) + model.settings = openmc.Settings( + particles=1, batches=1, output={'summary': False}) + self.model = model + + def __enter__(self): + """Initialize the OpenMC library in a temporary directory.""" + # Make sure OpenMC is not already initialized + if openmc.lib.is_initialized: + raise RuntimeError("openmc.lib is already initialized.") + + # Store original working directory + self.orig_dir = Path.cwd() + + # Set up temporary directory + self.tmp_dir = TemporaryDirectory() + working_dir = Path(self.tmp_dir.name) + working_dir.mkdir(parents=True, exist_ok=True) + os.chdir(working_dir) + + # Export model and initialize OpenMC + self.model.export_to_model_xml() + openmc.lib.init(**self.init_kwargs) + + return self + + def __exit__(self, exc_type, exc_value, traceback): + """Finalize the OpenMC library and clean up temporary directory.""" + try: + openmc.lib.finalize() + finally: + os.chdir(self.orig_dir) + self.tmp_dir.cleanup() + + class _DLLGlobal: """Data descriptor that exposes global variables from libopenmc.""" def __init__(self, ctype, name): diff --git a/openmc/lib/nuclide.py b/openmc/lib/nuclide.py index 8078882cf..ef1287cf3 100644 --- a/openmc/lib/nuclide.py +++ b/openmc/lib/nuclide.py @@ -40,8 +40,14 @@ def load_nuclide(name): name : str Name of the nuclide, e.g. 'U235' + Returns + ------- + Nuclide + The class:`Nuclide` that was just loaded. + """ _dll.openmc_load_nuclide(name.encode(), None, 0) + return nuclides[name] class Nuclide(_FortranObject): diff --git a/openmc/mesh.py b/openmc/mesh.py index b046769fd..56fe2bd1c 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -400,31 +400,30 @@ class MeshBase(IDManagerMixin, ABC): """ import openmc.lib - with change_directory(tmpdir=True): - # In order to get mesh into model, we temporarily replace the - # tallies with a single mesh tally using the current mesh - original_tallies = model.tallies - new_tally = openmc.Tally() - new_tally.filters = [openmc.MeshFilter(self)] - new_tally.scores = ['flux'] - model.tallies = [new_tally] + # In order to get mesh into model, we temporarily replace the + # tallies with a single mesh tally using the current mesh + original_tallies = model.tallies + new_tally = openmc.Tally() + new_tally.filters = [openmc.MeshFilter(self)] + new_tally.scores = ['flux'] + model.tallies = [new_tally] - # Export model to XML - model.export_to_model_xml() + # Set default arguments + kwargs.setdefault('output', True) + if 'args' in kwargs: + kwargs['args'] = ['-c'] + kwargs['args'] + kwargs.setdefault('args', ['-c']) - # Get material volume fractions - kwargs.setdefault('output', True) - if 'args' in kwargs: - kwargs['args'] = ['-c'] + kwargs['args'] - kwargs.setdefault('args', ['-c']) - openmc.lib.init(**kwargs) + with openmc.lib.TemporarySession(model, **kwargs): + # Get mesh from single tally mesh = openmc.lib.tallies[new_tally.id].filters[0].mesh + + # Compute material volumes volumes = mesh.material_volumes( n_samples, max_materials, output=kwargs['output']) - openmc.lib.finalize() - # Restore original tallies - model.tallies = original_tallies + # Restore original tallies + model.tallies = original_tallies return volumes diff --git a/openmc/weight_windows.py b/openmc/weight_windows.py index 1b44747d5..90856ebab 100644 --- a/openmc/weight_windows.py +++ b/openmc/weight_windows.py @@ -1041,10 +1041,6 @@ class WeightWindowsList(list): # Get absolute path before moving to temporary directory path = Path(path).resolve() - with change_directory(tmpdir=True): - # Write the model to an XML file - model.export_to_model_xml() - - # Load the model with openmc.lib and then export it to an HDF5 file - with openmc.lib.run_in_memory(**init_kwargs): - openmc.lib.export_weight_windows(path) + # Load the model with openmc.lib and then export it to an HDF5 file + with openmc.lib.TemporarySession(model, **init_kwargs): + openmc.lib.export_weight_windows(path) diff --git a/src/nuclide.cpp b/src/nuclide.cpp index eaac2f756..7cb84640d 100644 --- a/src/nuclide.cpp +++ b/src/nuclide.cpp @@ -1114,7 +1114,7 @@ extern "C" size_t nuclides_size() extern "C" int openmc_load_nuclide(const char* name, const double* temps, int n) { if (data::nuclide_map.find(name) == data::nuclide_map.end() || - data::nuclide_map.at(name) >= data::elements.size()) { + data::nuclide_map.at(name) >= data::nuclides.size()) { LibraryKey key {Library::Type::neutron, name}; const auto& it = data::library_map.find(key); if (it == data::library_map.end()) { @@ -1215,7 +1215,6 @@ extern "C" int openmc_nuclide_collapse_rate(int index, int MT, *xs = data::nuclides[index]->collapse_rate( MT, temperature, {energy, energy + n + 1}, {flux, flux + n}); } catch (const std::out_of_range& e) { - fmt::print("Caught error\n"); set_errmsg(e.what()); return OPENMC_E_OUT_OF_BOUNDS; } diff --git a/tests/unit_tests/test_deplete_chain.py b/tests/unit_tests/test_deplete_chain.py index 13267cb05..bd5cc2263 100644 --- a/tests/unit_tests/test_deplete_chain.py +++ b/tests/unit_tests/test_deplete_chain.py @@ -310,8 +310,7 @@ def test_capture_branch_infer_ground(): # Create nuclide to be added into the chain xe136m = nuclide.Nuclide("Xe136_m1") - chain.nuclides.append(xe136m) - chain.nuclide_dict[xe136m.name] = len(chain.nuclides) - 1 + chain.add_nuclide(xe136m) chain.set_branch_ratios(infer_br, "(n,gamma)") @@ -327,8 +326,7 @@ def test_capture_branch_no_rxn(): u5m = nuclide.Nuclide("U235_m1") - chain.nuclides.append(u5m) - chain.nuclide_dict[u5m.name] = len(chain.nuclides) - 1 + chain.add_nuclide(u5m) with pytest.raises(AttributeError, match="U234"): chain.set_branch_ratios(u4br) From 6636b7e32b3347c5846aa26c434138eda6f0ee84 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 3 Jul 2025 06:52:39 +0300 Subject: [PATCH 066/373] fix zam parsing (#3484) --- openmc/data/data.py | 2 +- tests/unit_tests/test_data_misc.py | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index 8ccc8d263..2142a5dc9 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -607,7 +607,7 @@ def zam(name): """ try: - symbol, A, state = _GNDS_NAME_RE.match(name).groups() + symbol, A, state = _GNDS_NAME_RE.fullmatch(name).groups() except AttributeError: raise ValueError(f"'{name}' does not appear to be a nuclide name in " "GNDS format") diff --git a/tests/unit_tests/test_data_misc.py b/tests/unit_tests/test_data_misc.py index 226d848a5..b65c704af 100644 --- a/tests/unit_tests/test_data_misc.py +++ b/tests/unit_tests/test_data_misc.py @@ -131,7 +131,8 @@ def test_zam(): assert openmc.data.zam('Am242_m10') == (95, 242, 10) with pytest.raises(ValueError): openmc.data.zam('garbage') - + with pytest.raises(ValueError): + openmc.data.zam('Am242-m1') def test_half_life(): assert openmc.data.half_life('H2') is None From efcf8f649e7be1d709a308c587d67c8bd58db6b8 Mon Sep 17 00:00:00 2001 From: Micah Gale Date: Thu, 3 Jul 2025 03:32:43 -0500 Subject: [PATCH 067/373] Added citation metadata file (#3409) --- CITATION.cff | 33 +++++++++++++++++++++++++++++++++ 1 file changed, 33 insertions(+) create mode 100644 CITATION.cff diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 000000000..c1bc1443f --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,33 @@ +preferred-citation: + authors: + - family-names: Romano + given-names: Paul K. + orcid: "https://orcid.org/0000-0002-1147-045X" + - final-names: Horelik + given-names: Nicholas E. + - family-names: Herman + given-names: Bryan R. + - family-names: Nelson + given-names: Adam G. + - family-names: Forget + given-names: Benoit + orcid: "https://orcid.org/0000-0003-1459-7672" + - family-names: Smith + given-names: Kord + contact: + - family-names: Romano + given-names: Paul K. + orcid: "https://orcid.org/0000-0002-1147-045X" + date-published: 2015-08 + doi: 10.1016/j.anucene.2014.07.048 + issn: 1873-2100 + volume: 82 + journal: Annals of Nuclear Energy + publisher: + name: Elsevier + start: 90 + title: "OpenMC: A state-of-the-art Monte Carlo code for research and development" + type: article + url: "https://www.sciencedirect.com/science/article/pii/S030645491400379X" + volume: 10 + From b6c6ac078b391b3647510360529dcac0ac72c93a Mon Sep 17 00:00:00 2001 From: Nathan Glaser <123763273+nglaser3@users.noreply.github.com> Date: Thu, 3 Jul 2025 09:49:25 -0500 Subject: [PATCH 068/373] Add flag to CMakeLists to use submodules instead of searching (#3480) Co-authored-by: Paul Romano --- CMakeLists.txt | 38 +++++++++++++++++++++++------- docs/source/usersguide/install.rst | 5 ++++ 2 files changed, 35 insertions(+), 8 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 6665682dd..48f3bfc39 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -38,6 +38,7 @@ option(OPENMC_USE_LIBMESH "Enable support for libMesh unstructured mesh tall option(OPENMC_USE_MPI "Enable MPI" OFF) option(OPENMC_USE_MCPL "Enable MCPL" OFF) option(OPENMC_USE_UWUW "Enable UWUW" OFF) +option(OPENMC_FORCE_VENDORED_LIBS "Explicitly use submodules defined in 'vendor'" OFF) message(STATUS "OPENMC_USE_OPENMP ${OPENMC_USE_OPENMP}") message(STATUS "OPENMC_BUILD_TESTS ${OPENMC_BUILD_TESTS}") @@ -48,6 +49,7 @@ message(STATUS "OPENMC_USE_LIBMESH ${OPENMC_USE_LIBMESH}") message(STATUS "OPENMC_USE_MPI ${OPENMC_USE_MPI}") message(STATUS "OPENMC_USE_MCPL ${OPENMC_USE_MCPL}") message(STATUS "OPENMC_USE_UWUW ${OPENMC_USE_UWUW}") +message(STATUS "OPENMC_FORCE_VENDORED_LIBS ${OPENMC_FORCE_VENDORED_LIBS}") # Warnings for deprecated options foreach(OLD_OPT IN ITEMS "openmp" "profile" "coverage" "dagmc" "libmesh") @@ -256,31 +258,47 @@ endif() # pugixml library #=============================================================================== -find_package_write_status(pugixml) -if (NOT pugixml_FOUND) +if(OPENMC_FORCE_VENDORED_LIBS) add_subdirectory(vendor/pugixml) set_target_properties(pugixml PROPERTIES CXX_STANDARD 14 CXX_EXTENSIONS OFF) +else() + find_package_write_status(pugixml) + if (NOT pugixml_FOUND) + add_subdirectory(vendor/pugixml) + set_target_properties(pugixml PROPERTIES CXX_STANDARD 14 CXX_EXTENSIONS OFF) + endif() endif() #=============================================================================== # {fmt} library #=============================================================================== -find_package_write_status(fmt) -if (NOT fmt_FOUND) +if(OPENMC_FORCE_VENDORED_LIBS) set(FMT_INSTALL ON CACHE BOOL "Generate the install target.") add_subdirectory(vendor/fmt) +else() + find_package_write_status(fmt) + if (NOT fmt_FOUND) + set(FMT_INSTALL ON CACHE BOOL "Generate the install target.") + add_subdirectory(vendor/fmt) + endif() endif() #=============================================================================== # xtensor header-only library #=============================================================================== -find_package_write_status(xtensor) -if (NOT xtensor_FOUND) +if(OPENMC_FORCE_VENDORED_LIBS) add_subdirectory(vendor/xtl) set(xtl_DIR ${CMAKE_CURRENT_BINARY_DIR}/vendor/xtl) add_subdirectory(vendor/xtensor) +else() + find_package_write_status(xtensor) + if (NOT xtensor_FOUND) + add_subdirectory(vendor/xtl) + set(xtl_DIR ${CMAKE_CURRENT_BINARY_DIR}/vendor/xtl) + add_subdirectory(vendor/xtensor) + endif() endif() #=============================================================================== @@ -288,9 +306,13 @@ endif() #=============================================================================== if(OPENMC_BUILD_TESTS) - find_package_write_status(Catch2) - if (NOT Catch2_FOUND) + if (OPENMC_FORCE_VENDORED_LIBS) add_subdirectory(vendor/Catch2) + else() + find_package_write_status(Catch2) + if (NOT Catch2_FOUND) + add_subdirectory(vendor/Catch2) + endif() endif() endif() diff --git a/docs/source/usersguide/install.rst b/docs/source/usersguide/install.rst index 2621109f7..063c985f4 100644 --- a/docs/source/usersguide/install.rst +++ b/docs/source/usersguide/install.rst @@ -380,6 +380,11 @@ OPENMC_USE_MPI options, please see the `FindMPI.cmake documentation `_. +OPENMC_FORCE_VENDORED_LIBS + Forces OpenMC to use the submodules located in the vendor directory, as + opposed to searching the system for already installed versions of those + modules. + To set any of these options (e.g., turning on profiling), the following form should be used: From dd8d621f0b7d99db02e7b9dc855e514bac756096 Mon Sep 17 00:00:00 2001 From: April Novak Date: Thu, 3 Jul 2025 09:10:12 -0600 Subject: [PATCH 069/373] Only show warning if in restart mode. Refs #3477 (#3478) --- src/state_point.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/state_point.cpp b/src/state_point.cpp index 3b822715c..12dfeb82a 100644 --- a/src/state_point.cpp +++ b/src/state_point.cpp @@ -436,7 +436,8 @@ extern "C" int openmc_statepoint_load(const char* filename) // Read batch number to restart at read_dataset(file_id, "current_batch", simulation::restart_batch); - if (simulation::restart_batch >= settings::n_max_batches) { + if (settings::restart_run && + simulation::restart_batch >= settings::n_max_batches) { warning(fmt::format( "The number of batches specified for simulation ({}) is smaller " "than or equal to the number of batches in the restart statepoint file " From d700d395de02d95190eab35514f25f9ea29d516f Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 3 Jul 2025 17:59:40 -0500 Subject: [PATCH 070/373] Update conda install instructions for macOS Apple silicon (#3488) --- CITATION.cff | 11 ++++++----- docs/source/quickinstall.rst | 7 +++++++ docs/source/usersguide/install.rst | 7 +++++++ 3 files changed, 20 insertions(+), 5 deletions(-) diff --git a/CITATION.cff b/CITATION.cff index c1bc1443f..19b4213a1 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -9,6 +9,7 @@ preferred-citation: given-names: Bryan R. - family-names: Nelson given-names: Adam G. + orcid: "https://orcid.org/0000-0002-3614-0676" - family-names: Forget given-names: Benoit orcid: "https://orcid.org/0000-0003-1459-7672" @@ -18,16 +19,16 @@ preferred-citation: - family-names: Romano given-names: Paul K. orcid: "https://orcid.org/0000-0002-1147-045X" - date-published: 2015-08 doi: 10.1016/j.anucene.2014.07.048 - issn: 1873-2100 + issn: 0306-4549 volume: 82 journal: Annals of Nuclear Energy publisher: name: Elsevier start: 90 + end: 97 + year: 2015 + month: 8 title: "OpenMC: A state-of-the-art Monte Carlo code for research and development" type: article - url: "https://www.sciencedirect.com/science/article/pii/S030645491400379X" - volume: 10 - + url: "https://doi.org/10.1016/j.anucene.2014.07.048" diff --git a/docs/source/quickinstall.rst b/docs/source/quickinstall.rst index 21526242f..47c257dfe 100644 --- a/docs/source/quickinstall.rst +++ b/docs/source/quickinstall.rst @@ -35,6 +35,13 @@ you wish) with OpenMC installed. conda create --name openmc-env openmc conda activate openmc-env +If you are installing on macOS with an Apple silicon ARM-based processor, you +will also need to specify the `--platform` option: + +.. code-block:: sh + + conda create --name openmc-env --platform osx-arm64 openmc + You are now in a conda environment called `openmc-env` that has OpenMC installed. diff --git a/docs/source/usersguide/install.rst b/docs/source/usersguide/install.rst index 063c985f4..775e38109 100644 --- a/docs/source/usersguide/install.rst +++ b/docs/source/usersguide/install.rst @@ -35,6 +35,13 @@ you wish) with OpenMC installed. conda create --name openmc-env openmc conda activate openmc-env +If you are installing on macOS with an Apple silicon ARM-based processor, you +will also need to specify the `--platform` option: + +.. code-block:: sh + + conda create --name openmc-env --platform osx-arm64 openmc + You are now in a conda environment called `openmc-env` that has OpenMC installed. From 58ee8d825dfc6d5bcb98a0156a46e023a84e9aea Mon Sep 17 00:00:00 2001 From: Shikhar Kumar Date: Tue, 15 Jul 2025 16:53:52 -0400 Subject: [PATCH 071/373] Update OSX install instructions to point to x64 platform (#3501) --- docs/source/quickinstall.rst | 2 +- docs/source/usersguide/install.rst | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/source/quickinstall.rst b/docs/source/quickinstall.rst index 47c257dfe..0f887940e 100644 --- a/docs/source/quickinstall.rst +++ b/docs/source/quickinstall.rst @@ -40,7 +40,7 @@ will also need to specify the `--platform` option: .. code-block:: sh - conda create --name openmc-env --platform osx-arm64 openmc + conda create --name openmc-env --platform osx-64 openmc You are now in a conda environment called `openmc-env` that has OpenMC installed. diff --git a/docs/source/usersguide/install.rst b/docs/source/usersguide/install.rst index 775e38109..cec3a541d 100644 --- a/docs/source/usersguide/install.rst +++ b/docs/source/usersguide/install.rst @@ -40,7 +40,7 @@ will also need to specify the `--platform` option: .. code-block:: sh - conda create --name openmc-env --platform osx-arm64 openmc + conda create --name openmc-env --platform osx-64 openmc You are now in a conda environment called `openmc-env` that has OpenMC installed. From 6372c29cfad804ce49ac79179659eff9d9cddfcd Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 16 Jul 2025 08:31:49 -0500 Subject: [PATCH 072/373] Provide a way to get ID maps from plot parameters on the Model class (#3481) Co-authored-by: Jonathan Shimwell Co-authored-by: Paul Romano --- openmc/lib/plot.py | 1 + openmc/model/model.py | 173 ++++++++++++++++------- openmc/plots.py | 13 +- tests/unit_tests/test_model.py | 243 +++++++++++++++++++++++++++++++++ 4 files changed, 378 insertions(+), 52 deletions(-) diff --git a/openmc/lib/plot.py b/openmc/lib/plot.py index d98636676..f97348b20 100644 --- a/openmc/lib/plot.py +++ b/openmc/lib/plot.py @@ -90,6 +90,7 @@ class _PlotBase(Structure): def __init__(self): self.level_ = -1 + self.basis_ = 1 self.color_overlaps_ = False @property diff --git a/openmc/model/model.py b/openmc/model/model.py index 55f309bfb..93e029a33 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -20,7 +20,7 @@ from openmc.dummy_comm import DummyCommunicator from openmc.executor import _process_CLI_arguments from openmc.checkvalue import check_type, check_value, PathLike from openmc.exceptions import InvalidIDError -from openmc.plots import add_plot_params +from openmc.plots import add_plot_params, _BASIS_INDICES from openmc.utility_funcs import change_directory @@ -902,6 +902,111 @@ class Model: openmc.lib.materials[domain_id].volume = \ vol_calc.volumes[domain_id].n + + def _set_plot_defaults( + self, + origin: Sequence[float] | None, + width: Sequence[float] | None, + pixels: int | Sequence[int], + basis: str + ): + x, y, _ = _BASIS_INDICES[basis] + + bb = self.bounding_box + # checks to see if bounding box contains -inf or inf values + if np.isinf(bb.extent[basis]).any(): + if origin is None: + origin = (0, 0, 0) + if width is None: + width = (10, 10) + else: + if origin is None: + # if nan values in the bb.center they get replaced with 0.0 + # this happens when the bounding_box contains inf values + with warnings.catch_warnings(): + warnings.simplefilter("ignore", RuntimeWarning) + origin = np.nan_to_num(bb.center) + if width is None: + bb_width = bb.width + width = (bb_width[x], bb_width[y]) + + if isinstance(pixels, int): + aspect_ratio = width[0] / width[1] + pixels_y = math.sqrt(pixels / aspect_ratio) + pixels = (int(pixels / pixels_y), int(pixels_y)) + + return origin, width, pixels + + def id_map( + self, + origin: Sequence[float] | None = None, + width: Sequence[float] | None = None, + pixels: int | Sequence[int] = 40000, + basis: str = 'xy', + **init_kwargs + ) -> np.ndarray: + """Generate an ID map for domains based on the plot parameters + + If the model is not yet initialized, it will be initialized with + openmc.lib. If the model is initialized, the model will remain + initialized after this method call exits. + + .. versionadded:: 0.15.3 + + Parameters + ---------- + origin : Sequence[float], optional + Origin of the plot. If unspecified, this argument defaults to the + center of the bounding box if the bounding box does not contain inf + values for the provided basis, otherwise (0.0, 0.0, 0.0). + width : Sequence[float], optional + Width of the plot. If unspecified, this argument defaults to the + width of the bounding box if the bounding box does not contain inf + values for the provided basis, otherwise (10.0, 10.0). + pixels : int | Sequence[int], optional + If an iterable of ints is provided then this directly sets the + number of pixels to use in each basis direction. If a single int is + provided then this sets the total number of pixels in the plot and + the number of pixels in each basis direction is calculated from this + total and the image aspect ratio based on the width argument. + basis : {'xy', 'yz', 'xz'}, optional + Basis of the plot. + **init_kwargs + Keyword arguments passed to :meth:`Model.init_lib`. + + Returns + ------- + id_map : numpy.ndarray + A NumPy array with shape (vertical pixels, horizontal pixels, 3) of + OpenMC property IDs with dtype int32. The last dimension of the + array contains cell IDs, cell instances, and material IDs (in that + order). + """ + import openmc.lib + + origin, width, pixels = self._set_plot_defaults( + origin, width, pixels, basis) + + # initialize the openmc.lib.plot._PlotBase object + plot_obj = openmc.lib.plot._PlotBase() + plot_obj.origin = origin + plot_obj.width = width[0] + plot_obj.height = width[1] + plot_obj.h_res = pixels[0] + plot_obj.v_res = pixels[1] + plot_obj.basis = basis + + if self.is_initialized: + return openmc.lib.id_map(plot_obj) + else: + # Silence output by default. Also set arguments to start in volume + # calculation mode to avoid loading cross sections + init_kwargs.setdefault('output', False) + init_kwargs.setdefault('args', ['-c']) + + with openmc.lib.TemporarySession(self, **init_kwargs): + return openmc.lib.id_map(plot_obj) + @add_plot_params def plot( self, @@ -945,39 +1050,13 @@ class Model: source_kwargs = {} source_kwargs.setdefault('marker', 'x') + # Set indices using basis and create axis labels + x, y, z = _BASIS_INDICES[basis] + xlabel, ylabel = f'{basis[0]} [{axis_units}]', f'{basis[1]} [{axis_units}]' + # Determine extents of plot - if basis == 'xy': - x, y, z = 0, 1, 2 - xlabel, ylabel = f'x [{axis_units}]', f'y [{axis_units}]' - elif basis == 'yz': - x, y, z = 1, 2, 0 - xlabel, ylabel = f'y [{axis_units}]', f'z [{axis_units}]' - elif basis == 'xz': - x, y, z = 0, 2, 1 - xlabel, ylabel = f'x [{axis_units}]', f'z [{axis_units}]' - - bb = self.bounding_box - # checks to see if bounding box contains -inf or inf values - if np.isinf(bb.extent[basis]).any(): - if origin is None: - origin = (0, 0, 0) - if width is None: - width = (10, 10) - else: - if origin is None: - # if nan values in the bb.center they get replaced with 0.0 - # this happens when the bounding_box contains inf values - with warnings.catch_warnings(): - warnings.simplefilter("ignore", RuntimeWarning) - origin = np.nan_to_num(bb.center) - if width is None: - bb_width = bb.width - width = (bb_width[x], bb_width[y]) - - if isinstance(pixels, int): - aspect_ratio = width[0] / width[1] - pixels_y = math.sqrt(pixels / aspect_ratio) - pixels = (int(pixels / pixels_y), int(pixels_y)) + origin, width, pixels = self._set_plot_defaults( + origin, width, pixels, basis) axis_scaling_factor = {'km': 0.00001, 'm': 0.01, 'cm': 1, 'mm': 10} @@ -1124,10 +1203,10 @@ class Model: return axes def sample_external_source( - self, - n_samples: int = 1000, - prn_seed: int | None = None, - **init_kwargs + self, + n_samples: int = 1000, + prn_seed: int | None = None, + **init_kwargs ) -> openmc.ParticleList: """Sample external source and return source particles. @@ -1150,17 +1229,17 @@ class Model: """ import openmc.lib - # Silence output by default. Also set arguments to start in volume - # calculation mode to avoid loading cross sections - init_kwargs.setdefault('output', False) - init_kwargs.setdefault('args', ['-c']) + if self.is_initialized: + return openmc.lib.sample_external_source( + n_samples=n_samples, prn_seed=prn_seed + ) + else: + # Silence output by default. Also set arguments to start in volume + # calculation mode to avoid loading cross sections + init_kwargs.setdefault('output', False) + init_kwargs.setdefault('args', ['-c']) - with change_directory(tmpdir=True): - # Export model within temporary directory - self.export_to_model_xml() - - # Sample external source sites - with openmc.lib.run_in_memory(**init_kwargs): + with openmc.lib.TemporarySession(self, **init_kwargs): return openmc.lib.sample_external_source( n_samples=n_samples, prn_seed=prn_seed ) diff --git a/openmc/plots.py b/openmc/plots.py index 40fcf0c78..9e097e2b9 100644 --- a/openmc/plots.py +++ b/openmc/plots.py @@ -15,6 +15,8 @@ from .mixin import IDManagerMixin _BASES = {'xy', 'xz', 'yz'} +_BASIS_INDICES = {'xy': (0, 1, 2), 'xz': (0, 2, 1), 'yz': (1, 2, 0)} + _SVG_COLORS = { 'aliceblue': (240, 248, 255), 'antiquewhite': (250, 235, 215), @@ -178,11 +180,12 @@ _PLOT_PARAMS = """ ascertain the plot width. Defaults to (10, 10) if the bounding box contains inf values. pixels : Iterable of int or int - If iterable of ints provided then this directly sets the number of - pixels to use in each basis direction. If int provided then this - sets the total number of pixels in the plot and the number of - pixels in each basis direction is calculated from this total and - the image aspect ratio. + If an iterable of ints is provided then this directly sets the + number of pixels to use in each basis direction. If a single int + is provided then this sets the total number of pixels in the plot + and the number of pixels in each basis direction is calculated + from this total and the image aspect ratio based on the width + argument. basis : {'xy', 'xz', 'yz'} The basis directions for the plot color_by : {'cell', 'material'} diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index aa844e2f2..3797188ba 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -649,3 +649,246 @@ def test_model_plot(): # ensure that all of the data in the image data is either white or red test_mask = (image_data == white) | (image_data == red) assert np.all(test_mask), "Colors other than white or red found in overlap plot image" + + +def test_model_id_map_initialization(run_in_tmpdir): + model = openmc.examples.pwr_assembly() + model.init_lib(output=False) + + id_map = model.id_map( + pixels=(100, 100), + basis='xy', + origin=(0, 0, 0), + width=(10, 10), + ) + + assert id_map.shape == (100, 100, 3) + assert id_map.dtype == np.int32 + + max_cell_id = max(model.geometry.get_all_cells().keys()) + max_material_id = max(model.geometry.get_all_materials().keys()) + + # add some spot checks for the id_map + # Check that the array contains valid cell/material IDs (not all -2) + # The -2 values indicate outside the geometry + assert not np.all(id_map == -2), "All values are -2, indicating no valid geometry found" + + # Check that we have valid cell IDs (first dimension) + valid_cell_ids = id_map[:, :, 0] + assert np.any(valid_cell_ids >= 0), "No valid cell IDs found in the id_map" + + # Check that we have valid material IDs (third dimension) + valid_material_ids = id_map[:, :, 2] + assert np.any(valid_material_ids >= 0), "No valid material IDs found in the id_map" + + # Check that the middle dimension (cell instances) is consistent + # Cell instances should be >= 0 when cell IDs are valid + cell_instances = id_map[:, :, 1] + valid_cells = valid_cell_ids >= 0 + if np.any(valid_cells): + assert np.all(cell_instances[valid_cells] >= 0), "Invalid cell instances found for valid cells" + + # Check that the array contains reasonable ranges of values + # Cell IDs should be within the expected range for the assembly + if np.any(valid_cell_ids >= 0): + max_map_cell_id = np.max(valid_cell_ids) + assert max_map_cell_id <= max_cell_id, \ + f"Cell ID {max_map_cell_id} in the map is greater than the maximum cell ID {max_cell_id}" + + # Material IDs should be within the expected range + if np.any(valid_material_ids >= 0): + max_map_material_id = np.max(valid_material_ids) + assert max_map_material_id <= max_material_id, \ + f"Material ID {max_map_material_id} in the map is greater than the maximum material ID {max_material_id}" + + # Test id_map with pixels outside the model geometry + # Use a plot that's far from the model center to ensure we get -2 values + outside_id_map = model.id_map( + pixels=(50, 50), + basis='xy', + origin=(1000, 1000, 0), # Far from the model center + width=(10, 10), + ) + + assert outside_id_map.shape == (50, 50, 3) + assert outside_id_map.dtype == np.int32 + + # All values should be -2 (outside geometry) for this plot + assert np.all(outside_id_map == -2), "Expected all values to be -2 for plot outside model geometry" + + # Verify that the outside plot has the correct structure + assert np.all(outside_id_map[:, :, 0] == -2), "Cell IDs should all be -2 outside geometry" + assert np.all(outside_id_map[:, :, 1] == -2), "Cell instances should all be -2 outside geometry" + assert np.all(outside_id_map[:, :, 2] == -2), "Material IDs should all be -2 outside geometry" + + # if the model is already initialized, it should not be finalized + # after calling this method + model.id_map( + pixels=(100, 100), + basis='xy', + origin=(0, 0, 0), + width=(10, 10), + ) + assert model.is_initialized + + # if the model is not initialized, it should be finalized + # before exiting this method + model.finalize_lib() + model.id_map( + pixels=(100, 100), + basis='xy', + origin=(0, 0, 0), + width=(10, 10), + ) + assert not model.is_initialized + + +def test_id_map_aligned_model(): + """Test id_map with a 2x2 lattice where pixel boundaries align to cell boundaries""" + # Create materials -- identical compositions, different IDs + mat1 = openmc.Material(material_id=1, name='Material 1') + mat1.set_density('g/cm3', 1.0) + mat1.add_element('H', 1.0) + + mat2 = openmc.Material(material_id=2, name='Material 2') + mat2.set_density('g/cm3', 1.0) + mat2.add_element('H', 1.0) + + mat3 = openmc.Material(material_id=3, name='Material 3') + mat3.set_density('g/cm3', 1.0) + mat3.add_element('H', 1.0) + + mat4 = openmc.Material(material_id=4, name='Material 4') + mat4.set_density('g/cm3', 1.0) + mat4.add_element('H', 1.0) + + outer_mat = openmc.Material(material_id=5, name='Material 5') + outer_mat.set_density('g/cm3', 1.0) + outer_mat.add_element('H', 1.0) + + inner_materials = [mat1, mat2, mat3, mat4] + + # Create square surface that fits inside the lattice cell + # Lattice cell is 1 cm x 1 cm, so square will be 0.6 cm x 0.6 cm centered on the origin + square = openmc.model.RectangularPrism(0.6, 0.6, boundary_type='transmission') + + # Create cells for this universe + inner_cell = openmc.Cell(cell_id=10, region=-square, name='inner_cell') + inner_cell.fill = inner_materials + + outer_cell = openmc.Cell(cell_id=20, region=+square, name='outer_cell') + outer_cell.fill = outer_mat + + # Create universe + universe = openmc.Universe(universe_id=100, cells=[inner_cell, outer_cell]) + + # Create 2x2 lattice + lattice = openmc.RectLattice(lattice_id=1) + lattice.lower_left = [-1.0, -1.0] + lattice.pitch = [1.0, 1.0] + lattice.universes = [[universe, universe], [universe, universe]] + + # Create outer boundary + outer_boundary = openmc.model.RectangularPrism(2.0, 2.0, boundary_type='vacuum') + + # Create root cell + root_cell = openmc.Cell(cell_id=1, name='root', fill=lattice, region=-outer_boundary) + + # Create geometry + geometry = openmc.Geometry([root_cell]) + + # Create settings + settings = openmc.Settings() + settings.particles = 1000 + settings.batches = 10 + + # Create model + model = openmc.Model(settings=settings, geometry=geometry) + + # Generate id_map with pixel boundaries aligned to cell boundaries + # The model is 2 cm x 2 cm, so we'll use 200x200 pixels to get 0.01 cm resolution + # This allows us to align pixels with the squares inside each lattice cell + id_map = model.id_map( + pixels=(200, 200), + basis='xy', + origin=(0.0, 0.0, 0.0), # Align with lattice lower_left + width=(2.0, 2.0), # Align with lattice size + ) + + # Verify id_map properties + assert id_map.shape == (200, 200, 3) + assert id_map.dtype == np.int32 + + cell_id_map = id_map[:, :, 0] + material_ids_map = id_map[:, :, 2] + + # Check that we have valid cell IDs (not all -2) + assert np.any(cell_id_map >= 0), "No valid cell IDs found in the id_map" + + # Check that we have valid material IDs + assert np.any(material_ids_map >= 0), "No valid material IDs found in the id_map" + + # Check that the expected cell IDs are present + expected_cell_ids = [10, 20] # Root cell, inner cell, outer cell + found_cell_ids = np.unique(cell_id_map[cell_id_map >= 0]) + for cell_id in expected_cell_ids: + assert cell_id in found_cell_ids, f"Expected cell ID {cell_id} not found in id_map" + + # Check that the expected material IDs are present + expected_material_ids = [1, 2, 3, 4, 5] # All materials defined above + found_material_ids = np.unique(material_ids_map[material_ids_map >= 0]) + for mat_id in expected_material_ids: + assert mat_id in found_material_ids, f"Expected material ID {mat_id} not found in id_map" + + # Test specific regions to verify lattice structure + # Check center of each lattice cell (should be inner cells) + # Lattice cell centers are at (-0.5, -0.5), (0.5, -0.5), (-0.5, 0.5), (0.5, 0.5) + # With 200x200 pixels over 2x2 units, each pixel is 0.01 units + + # Bottom-left lattice cell center (should be inner cell 10) + bl_cell, bl_instance, bl_material = id_map[-50, 50] + assert bl_cell == 10, f"Expected cell ID 10 at bottom-left center, got {bl_cell}" + assert bl_instance == 0, f"Expected cell instance 0 at bottom-left center, got {bl_instance}" + assert bl_material == 1, f"Expected material ID 1 at bottom-left center, got {bl_material}" + + # Bottom-right lattice cell center (should be inner cell 10) + br_cell, br_instance, br_material = id_map[-50, 150] + assert br_cell == 10, f"Expected cell ID 10 at bottom-right center, got {br_cell}" + assert br_instance == 1, f"Expected cell instance 1 at bottom-right center, got {br_instance}" + assert br_material == 2, f"Expected material ID 2 at bottom-right center, got {br_material}" + + # Top-left lattice cell center (should be inner cell 10) + tl_cell, tl_instance, tl_material = id_map[-150, 50] + assert tl_cell == 10, f"Expected cell ID 10 at top-left center, got {tl_cell}" + assert tl_instance == 2, f"Expected cell instance 2 at top-left center, got {tl_instance}" + assert tl_material == 3, f"Expected material ID 3 at top-left center, got {tl_material}" + + # Top-right lattice cell center (should be inner cell 10) + tr_cell, tr_instance, tr_material = id_map[-150, 150] + assert tr_cell == 10, f"Expected cell ID 10 at top-right center, got {tr_cell}" + assert tr_instance == 3, f"Expected cell instance 3 at top-right center, got {tr_instance}" + assert tr_material == 4, f"Expected material ID 4 at top-right center, got {tr_material}" + + # Check that the model is properly finalized after id_map call + assert not model.is_initialized, "Model should be finalized after id_map call" + + # Check that the values at the corners are correctly set as the outer cell and material + bl_cell, bl_instance, bl_material = id_map[-1, 0] + assert bl_cell == 20, f"Expected cell ID 20 at bottom-left corner, got {bl_cell}" + assert bl_instance == 0, f"Expected cell instance 0 at bottom-left corner, got {bl_instance}" + assert bl_material == 5, f"Expected material ID 5 at bottom-left corner, got {bl_material}" + + br_cell, br_instance, br_material = id_map[-1, -1] + assert br_cell == 20, f"Expected cell ID 20 at bottom-right corner, got {br_cell}" + assert br_instance == 1, f"Expected cell instance 1 at bottom-right corner, got {br_instance}" + assert br_material == 5, f"Expected material ID 5 at bottom-right corner, got {br_material}" + + tl_cell, tl_instance, tl_material = id_map[0, 0] + assert tl_cell == 20, f"Expected cell ID 20 at top-left corner, got {tl_cell}" + assert tl_instance == 2, f"Expected cell instance 2 at top-left corner, got {tl_instance}" + assert tl_material == 5, f"Expected material ID 5 at top-left corner, got {tl_material}" + + tr_cell, tr_instance, tr_material = id_map[0, -1] + assert tr_cell == 20, f"Expected cell ID 20 at top-right corner, got {tr_cell}" + assert tr_instance == 3, f"Expected cell instance 3 at top-right corner, got {tr_instance}" + assert tr_material == 5, f"Expected material ID 5 at top-right corner, got {tr_material}" From 24f78e6e924f5163e5e45dd307f8819d78073bfe Mon Sep 17 00:00:00 2001 From: Perry <100789850+yrrepy@users.noreply.github.com> Date: Wed, 16 Jul 2025 17:40:02 -0700 Subject: [PATCH 073/373] Use auto-chunking for StepResult HDF5 writing (#3498) --- openmc/deplete/stepresult.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openmc/deplete/stepresult.py b/openmc/deplete/stepresult.py index 9cf33898f..7c86b8645 100644 --- a/openmc/deplete/stepresult.py +++ b/openmc/deplete/stepresult.py @@ -328,13 +328,13 @@ class StepResult: handle.create_dataset("number", (1, n_stages, n_mats, n_nuc_number), maxshape=(None, n_stages, n_mats, n_nuc_number), - chunks=(1, 1, n_mats, n_nuc_number), + chunks=True, dtype='float64') if n_nuc_rxn > 0 and n_rxn > 0: handle.create_dataset("reaction rates", (1, n_stages, n_mats, n_nuc_rxn, n_rxn), maxshape=(None, n_stages, n_mats, n_nuc_rxn, n_rxn), - chunks=(1, 1, n_mats, n_nuc_rxn, n_rxn), + chunks=True, dtype='float64') handle.create_dataset("eigenvalues", (1, n_stages, 2), From 5318ea6e2b46000f3805d29edfbae1530694951d Mon Sep 17 00:00:00 2001 From: Ahnaf Tahmid Chowdhury Date: Thu, 17 Jul 2025 08:46:39 +0600 Subject: [PATCH 074/373] Make MCPL a Runtime Optional Dependency (#3429) Co-authored-by: Paul Romano --- CMakeLists.txt | 23 - cmake/OpenMCConfig.cmake.in | 4 - docs/source/usersguide/install.rst | 4 - include/openmc/mcpl_interface.h | 22 +- openmc/lib/__init__.py | 3 - src/mcpl_interface.cpp | 537 ++++++++++++++---- src/settings.cpp | 12 - .../source_mcpl_file/settings.xml | 9 +- .../regression_tests/source_mcpl_file/test.py | 27 +- 9 files changed, 438 insertions(+), 203 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 48f3bfc39..2b863eb08 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -36,7 +36,6 @@ option(OPENMC_ENABLE_COVERAGE "Compile with coverage analysis flags" option(OPENMC_USE_DAGMC "Enable support for DAGMC (CAD) geometry" OFF) option(OPENMC_USE_LIBMESH "Enable support for libMesh unstructured mesh tallies" OFF) option(OPENMC_USE_MPI "Enable MPI" OFF) -option(OPENMC_USE_MCPL "Enable MCPL" OFF) option(OPENMC_USE_UWUW "Enable UWUW" OFF) option(OPENMC_FORCE_VENDORED_LIBS "Explicitly use submodules defined in 'vendor'" OFF) @@ -47,7 +46,6 @@ message(STATUS "OPENMC_ENABLE_COVERAGE ${OPENMC_ENABLE_COVERAGE}") message(STATUS "OPENMC_USE_DAGMC ${OPENMC_USE_DAGMC}") message(STATUS "OPENMC_USE_LIBMESH ${OPENMC_USE_LIBMESH}") message(STATUS "OPENMC_USE_MPI ${OPENMC_USE_MPI}") -message(STATUS "OPENMC_USE_MCPL ${OPENMC_USE_MCPL}") message(STATUS "OPENMC_USE_UWUW ${OPENMC_USE_UWUW}") message(STATUS "OPENMC_FORCE_VENDORED_LIBS ${OPENMC_FORCE_VENDORED_LIBS}") @@ -191,22 +189,6 @@ if(${HDF5_VERSION} VERSION_GREATER_EQUAL 1.12.0) list(APPEND cxxflags -DH5Oget_info_by_idx_vers=1 -DH5O_info_t_vers=1) endif() -#=============================================================================== -# MCPL -#=============================================================================== - -if (OPENMC_USE_MCPL) - if (NOT DEFINED MCPL_DIR) - execute_process( - COMMAND mcpl-config --show cmakedir - OUTPUT_VARIABLE MCPL_DIR - OUTPUT_STRIP_TRAILING_WHITESPACE - ) - endif() - find_package(MCPL REQUIRED) - message(STATUS "Found MCPL: ${MCPL_DIR} (found version \"${MCPL_VERSION}\")") -endif() - #=============================================================================== # Set compile/link flags based on which compiler is being used #=============================================================================== @@ -557,11 +539,6 @@ if (OPENMC_BUILD_TESTS) add_subdirectory(tests/cpp_unit_tests) endif() -if (OPENMC_USE_MCPL) - target_compile_definitions(libopenmc PUBLIC OPENMC_MCPL) - target_link_libraries(libopenmc MCPL::mcpl) -endif() - #=============================================================================== # Log build info that this executable can report later #=============================================================================== diff --git a/cmake/OpenMCConfig.cmake.in b/cmake/OpenMCConfig.cmake.in index 7416013fb..3fe0c1bcd 100644 --- a/cmake/OpenMCConfig.cmake.in +++ b/cmake/OpenMCConfig.cmake.in @@ -29,10 +29,6 @@ if(@OPENMC_USE_OPENMP@) find_package(OpenMP REQUIRED) endif() -if(@OPENMC_USE_MCPL@) - find_package(MCPL REQUIRED HINTS @MCPL_DIR@) -endif() - if(@OPENMC_USE_UWUW@ AND NOT ${DAGMC_BUILD_UWUW}) message(FATAL_ERROR "UWUW is enabled in OpenMC but the DAGMC installation discovered was not configured with UWUW.") endif() diff --git a/docs/source/usersguide/install.rst b/docs/source/usersguide/install.rst index cec3a541d..64d480179 100644 --- a/docs/source/usersguide/install.rst +++ b/docs/source/usersguide/install.rst @@ -375,10 +375,6 @@ OPENMC_USE_DAGMC should also be defined as `DAGMC_ROOT` in the CMake configuration command. (Default: off) -OPENMC_USE_MCPL - Turns on support for reading MCPL_ source files and writing MCPL source points - and surface sources. (Default: off) - OPENMC_USE_LIBMESH Enables the use of unstructured mesh tallies with libMesh_. (Default: off) diff --git a/include/openmc/mcpl_interface.h b/include/openmc/mcpl_interface.h index e5c182280..f7323e10a 100644 --- a/include/openmc/mcpl_interface.h +++ b/include/openmc/mcpl_interface.h @@ -9,12 +9,6 @@ namespace openmc { -//============================================================================== -// Constants -//============================================================================== - -extern "C" const bool MCPL_ENABLED; - //============================================================================== // Functions //============================================================================== @@ -29,14 +23,18 @@ vector mcpl_source_sites(std::string path); // //! \param[in] filename Path to MCPL file //! \param[in] source_bank Vector of SourceSites to write to file for this -//! MPI rank. Note that this can't be const due to -//! it being used as work space by MPI. -//! \param[in] bank_indx Pointer to vector of site index ranges over all -//! MPI ranks. This can be computed by calling -//! calculate_parallel_index_vector on -//! source_bank.size(). +//! MPI rank. +//! \param[in] bank_index Pointer to vector of site index ranges over all +//! MPI ranks. void write_mcpl_source_point(const char* filename, span source_bank, const vector& bank_index); + +//! Check if MCPL functionality is available +bool is_mcpl_interface_available(); + +//! Initialize the MCPL interface +void initialize_mcpl_interface_if_needed(); + } // namespace openmc #endif // OPENMC_MCPL_INTERFACE_H diff --git a/openmc/lib/__init__.py b/openmc/lib/__init__.py index 15642b42b..d2a794eb1 100644 --- a/openmc/lib/__init__.py +++ b/openmc/lib/__init__.py @@ -46,9 +46,6 @@ def _coord_levels(): def _libmesh_enabled(): return c_bool.in_dll(_dll, "LIBMESH_ENABLED").value -def _mcpl_enabled(): - return c_bool.in_dll(_dll, "MCPL_ENABLED").value - def _uwuw_enabled(): return c_bool.in_dll(_dll, "UWUW_ENABLED").value diff --git a/src/mcpl_interface.cpp b/src/mcpl_interface.cpp index 83ef63320..13915c3b8 100644 --- a/src/mcpl_interface.cpp +++ b/src/mcpl_interface.cpp @@ -11,32 +11,292 @@ #include -#ifdef OPENMC_MCPL -#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +#ifdef _WIN32 +#define WIN32_LEAN_AND_MEAN +#include +#else +#include #endif +// WARNING: These declarations MUST EXACTLY MATCH the structure and function +// signatures of the libmcpl being loaded at runtime. Any discrepancy will +// likely lead to crashes or incorrect behavior. This is a maintenance risk. +// MCPL 2.2.0 + +#pragma pack(push, 1) +struct mcpl_particle_repr_t { + double ekin; + double polarisation[3]; + double position[3]; + double direction[3]; + double time; + double weight; + int32_t pdgcode; + uint32_t userflags; +}; +#pragma pack(pop) + +// Opaque struct definitions replicating the MCPL C-API to ensure ABI +// compatibility without including mcpl.h. These must be kept in sync. +struct mcpl_file_t { + void* internal; +}; +struct mcpl_outfile_t { + void* internal; +}; + +// Function pointer types for the dynamically loaded MCPL library +using mcpl_open_file_fpt = mcpl_file_t* (*)(const char* filename); +using mcpl_hdr_nparticles_fpt = uint64_t (*)(mcpl_file_t* file_handle); +using mcpl_read_fpt = const mcpl_particle_repr_t* (*)(mcpl_file_t* file_handle); +using mcpl_close_file_fpt = void (*)(mcpl_file_t* file_handle); + +using mcpl_create_outfile_fpt = mcpl_outfile_t* (*)(const char* filename); +using mcpl_hdr_set_srcname_fpt = void (*)( + mcpl_outfile_t* outfile_handle, const char* srcname); +using mcpl_add_particle_fpt = void (*)( + mcpl_outfile_t* outfile_handle, const mcpl_particle_repr_t* particle); +using mcpl_close_outfile_fpt = void (*)(mcpl_outfile_t* outfile_handle); + namespace openmc { -//============================================================================== -// Constants -//============================================================================== - -#ifdef OPENMC_MCPL -const bool MCPL_ENABLED = true; +#ifdef _WIN32 +using LibraryHandleType = HMODULE; #else -const bool MCPL_ENABLED = false; +using LibraryHandleType = void*; #endif -//============================================================================== -// Functions -//============================================================================== +std::string get_last_library_error() +{ +#ifdef _WIN32 + DWORD error_code = GetLastError(); + if (error_code == 0) + return "No error reported by system."; // More accurate than "No error." + LPSTR message_buffer = nullptr; + size_t size = + FormatMessageA(FORMAT_MESSAGE_ALLOCATE_BUFFER | FORMAT_MESSAGE_FROM_SYSTEM | + FORMAT_MESSAGE_IGNORE_INSERTS, + NULL, error_code, MAKELANGID(LANG_NEUTRAL, SUBLANG_DEFAULT), + (LPSTR)&message_buffer, 0, NULL); + std::string message(message_buffer, size); + LocalFree(message_buffer); + while ( + !message.empty() && (message.back() == '\n' || message.back() == '\r')) { + message.pop_back(); + } + return message; +#else + const char* err = dlerror(); + return err ? std::string(err) : "No error reported by dlerror."; +#endif +} -#ifdef OPENMC_MCPL -SourceSite mcpl_particle_to_site(const mcpl_particle_t* particle) +struct McplApi { + mcpl_open_file_fpt open_file; + mcpl_hdr_nparticles_fpt hdr_nparticles; + mcpl_read_fpt read; + mcpl_close_file_fpt close_file; + mcpl_create_outfile_fpt create_outfile; + mcpl_hdr_set_srcname_fpt hdr_set_srcname; + mcpl_add_particle_fpt add_particle; + mcpl_close_outfile_fpt close_outfile; + + explicit McplApi(LibraryHandleType lib_handle) + { + if (!lib_handle) + throw std::runtime_error( + "MCPL library handle is null during API binding."); + + auto load_symbol_platform = [lib_handle](const char* name) { + void* sym = nullptr; +#ifdef _WIN32 + sym = (void*)GetProcAddress(lib_handle, name); +#else + sym = dlsym(lib_handle, name); +#endif + if (!sym) { + throw std::runtime_error( + fmt::format("Failed to load MCPL symbol '{}': {}", name, + get_last_library_error())); + } + return sym; + }; + + open_file = reinterpret_cast( + load_symbol_platform("mcpl_open_file")); + hdr_nparticles = reinterpret_cast( + load_symbol_platform("mcpl_hdr_nparticles")); + read = reinterpret_cast(load_symbol_platform("mcpl_read")); + close_file = reinterpret_cast( + load_symbol_platform("mcpl_close_file")); + create_outfile = reinterpret_cast( + load_symbol_platform("mcpl_create_outfile")); + hdr_set_srcname = reinterpret_cast( + load_symbol_platform("mcpl_hdr_set_srcname")); + add_particle = reinterpret_cast( + load_symbol_platform("mcpl_add_particle")); + close_outfile = reinterpret_cast( + load_symbol_platform("mcpl_close_outfile")); + } +}; + +static LibraryHandleType g_mcpl_lib_handle = nullptr; +static std::unique_ptr g_mcpl_api; +static bool g_mcpl_init_attempted = false; +static bool g_mcpl_successfully_loaded = false; +static std::string g_mcpl_load_error_msg; +static std::once_flag g_mcpl_init_flag; + +void append_error(std::string& existing_msg, const std::string& new_error) +{ + if (!existing_msg.empty()) { + existing_msg += "; "; + } + existing_msg += new_error; +} + +void initialize_mcpl_interface_impl() +{ + g_mcpl_init_attempted = true; + g_mcpl_load_error_msg.clear(); + + // Try mcpl-config + if (!g_mcpl_lib_handle) { + FILE* pipe = nullptr; +#ifdef _WIN32 + pipe = _popen("mcpl-config --show libpath", "r"); +#else + pipe = popen("mcpl-config --show libpath 2>/dev/null", "r"); +#endif + if (pipe) { + char buffer[512]; + if (fgets(buffer, sizeof(buffer), pipe) != nullptr) { + std::string shlibpath = buffer; + // Remove trailing whitespace + while (!shlibpath.empty() && + std::isspace(static_cast(shlibpath.back()))) { + shlibpath.pop_back(); + } + + if (!shlibpath.empty()) { +#ifdef _WIN32 + g_mcpl_lib_handle = LoadLibraryA(shlibpath.c_str()); +#else + g_mcpl_lib_handle = dlopen(shlibpath.c_str(), RTLD_LAZY); +#endif + if (!g_mcpl_lib_handle) { + append_error( + g_mcpl_load_error_msg, fmt::format("From mcpl-config ({}): {}", + shlibpath, get_last_library_error())); + } + } + } +#ifdef _WIN32 + _pclose(pipe); +#else + pclose(pipe); +#endif + } else { // pipe failed to open + append_error(g_mcpl_load_error_msg, + "mcpl-config command not found or failed to execute"); + } + } + + // Try standard library names + if (!g_mcpl_lib_handle) { +#ifdef _WIN32 + const char* standard_names[] = {"mcpl.dll", "libmcpl.dll"}; +#else + const char* standard_names[] = {"libmcpl.so", "libmcpl.dylib"}; +#endif + for (const char* name : standard_names) { +#ifdef _WIN32 + g_mcpl_lib_handle = LoadLibraryA(name); +#else + g_mcpl_lib_handle = dlopen(name, RTLD_LAZY); +#endif + if (g_mcpl_lib_handle) + break; + } + if (!g_mcpl_lib_handle) { + append_error( + g_mcpl_load_error_msg, fmt::format("Using standard names (e.g. {}): {}", + standard_names[0], get_last_library_error())); + } + } + + if (!g_mcpl_lib_handle) { + if (mpi::master) { + warning(fmt::format("MCPL library could not be loaded. MCPL-dependent " + "features will be unavailable. Load attempts: {}", + g_mcpl_load_error_msg.empty() + ? "No specific error during load attempts." + : g_mcpl_load_error_msg)); + } + g_mcpl_successfully_loaded = false; + return; + } + + try { + g_mcpl_api = std::make_unique(g_mcpl_lib_handle); + g_mcpl_successfully_loaded = true; + // Do not call dlclose/FreeLibrary at exit. Leaking the handle is safer + // and standard practice for libraries used for the application's lifetime. + } catch (const std::runtime_error& e) { + append_error(g_mcpl_load_error_msg, + fmt::format( + "MCPL library loaded, but failed to bind symbols: {}", e.what())); + if (mpi::master) { + warning(g_mcpl_load_error_msg); + } +#ifdef _WIN32 + FreeLibrary(g_mcpl_lib_handle); +#else + dlclose(g_mcpl_lib_handle); +#endif + g_mcpl_lib_handle = nullptr; + g_mcpl_successfully_loaded = false; + } +} + +void initialize_mcpl_interface_if_needed() +{ + std::call_once(g_mcpl_init_flag, initialize_mcpl_interface_impl); +} + +bool is_mcpl_interface_available() +{ + initialize_mcpl_interface_if_needed(); + return g_mcpl_successfully_loaded; +} + +inline void ensure_mcpl_ready_or_fatal() +{ + initialize_mcpl_interface_if_needed(); + if (!g_mcpl_successfully_loaded) { + fatal_error("MCPL functionality is required, but the MCPL library is not " + "available or failed to initialize. Please ensure MCPL is " + "installed and its library can be found (e.g., via PATH on " + "Windows, LD_LIBRARY_PATH on Linux, or DYLD_LIBRARY_PATH on " + "macOS). You can often install MCPL with 'pip install mcpl' or " + "'conda install mcpl'."); + } +} + +SourceSite mcpl_particle_to_site(const mcpl_particle_repr_t* particle_repr) { SourceSite site; - - switch (particle->pdgcode) { + switch (particle_repr->pdgcode) { case 2112: site.particle = ParticleType::neutron; break; @@ -49,179 +309,204 @@ SourceSite mcpl_particle_to_site(const mcpl_particle_t* particle) case -11: site.particle = ParticleType::positron; break; + default: + fatal_error(fmt::format( + "MCPL: Encountered unexpected PDG code {} when converting to SourceSite.", + particle_repr->pdgcode)); + break; } // Copy position and direction - site.r.x = particle->position[0]; - site.r.y = particle->position[1]; - site.r.z = particle->position[2]; - site.u.x = particle->direction[0]; - site.u.y = particle->direction[1]; - site.u.z = particle->direction[2]; - + site.r.x = particle_repr->position[0]; + site.r.y = particle_repr->position[1]; + site.r.z = particle_repr->position[2]; + site.u.x = particle_repr->direction[0]; + site.u.y = particle_repr->direction[1]; + site.u.z = particle_repr->direction[2]; // MCPL stores kinetic energy in [MeV], time in [ms] - site.E = particle->ekin * 1e6; - site.time = particle->time * 1e-3; - site.wgt = particle->weight; - + site.E = particle_repr->ekin * 1e6; + site.time = particle_repr->time * 1e-3; + site.wgt = particle_repr->weight; return site; } -#endif - -//============================================================================== vector mcpl_source_sites(std::string path) { + ensure_mcpl_ready_or_fatal(); vector sites; -#ifdef OPENMC_MCPL - // Open MCPL file and determine number of particles - auto mcpl_file = mcpl_open_file(path.c_str()); - size_t n_sites = mcpl_hdr_nparticles(mcpl_file); + mcpl_file_t* mcpl_file = g_mcpl_api->open_file(path.c_str()); + if (!mcpl_file) { + fatal_error(fmt::format("MCPL: Could not open file '{}'. It might be " + "missing, inaccessible, or not a valid MCPL file.", + path)); + } - for (int i = 0; i < n_sites; i++) { - // Extract particle from mcpl-file, checking if it is a neutron, photon, - // electron, or positron. Otherwise skip. - const mcpl_particle_t* particle; - int pdg = 0; - while (pdg != 2112 && pdg != 22 && pdg != 11 && pdg != -11) { - particle = mcpl_read(mcpl_file); - pdg = particle->pdgcode; + size_t n_particles_in_file = g_mcpl_api->hdr_nparticles(mcpl_file); + size_t n_skipped = 0; + if (n_particles_in_file > 0) { + sites.reserve(n_particles_in_file); + } + + for (size_t i = 0; i < n_particles_in_file; ++i) { + const mcpl_particle_repr_t* p_repr = g_mcpl_api->read(mcpl_file); + if (!p_repr) { + warning(fmt::format("MCPL: Read error or unexpected end of file '{}' " + "after reading {} of {} expected particles.", + path, sites.size(), n_particles_in_file)); + break; + } + if (p_repr->pdgcode == 2112 || p_repr->pdgcode == 22 || + p_repr->pdgcode == 11 || p_repr->pdgcode == -11) { + sites.push_back(mcpl_particle_to_site(p_repr)); + } else { + n_skipped++; } - - // Convert to source site and add to vector - sites.push_back(mcpl_particle_to_site(particle)); } - // Check that some sites were read + g_mcpl_api->close_file(mcpl_file); + + if (n_skipped > 0 && n_particles_in_file > 0) { + double percent_skipped = + 100.0 * static_cast(n_skipped) / n_particles_in_file; + warning(fmt::format( + "MCPL: Skipped {} of {} total particles ({:.1f}%) in file '{}' because " + "their type is not supported by OpenMC.", + n_skipped, n_particles_in_file, percent_skipped, path)); + } + if (sites.empty()) { - fatal_error("MCPL file contained no neutron, photon, electron, or positron " - "source particles."); + if (n_particles_in_file > 0) { + fatal_error(fmt::format( + "MCPL file '{}' contained {} particles, but none were of the supported " + "types (neutron, photon, electron, positron). OpenMC cannot proceed " + "without source particles.", + path, n_particles_in_file)); + } else { + fatal_error(fmt::format( + "MCPL file '{}' is empty or contains no particle data.", path)); + } } - - mcpl_close_file(mcpl_file); -#else - fatal_error( - "Your build of OpenMC does not support reading MCPL source files."); -#endif - return sites; } -//============================================================================== - -#ifdef OPENMC_MCPL -void write_mcpl_source_bank(mcpl_outfile_t file_id, - span source_bank, const vector& bank_index) +void write_mcpl_source_bank_internal(mcpl_outfile_t* file_id, + span local_source_bank, + const vector& bank_index_all_ranks) { - int64_t dims_size = settings::n_particles; - int64_t count_size = simulation::work_per_rank; - if (mpi::master) { - // Particles are writeen to disk from the master node only + if (!file_id) { + fatal_error("MCPL: Internal error - master rank called " + "write_mcpl_source_bank_internal with null file_id."); + } + vector receive_buffer; - // Save source bank sites since the array is overwritten below + for (int rank_idx = 0; rank_idx < mpi::n_procs; ++rank_idx) { + size_t num_sites_on_rank = static_cast( + bank_index_all_ranks[rank_idx + 1] - bank_index_all_ranks[rank_idx]); + if (num_sites_on_rank == 0) + continue; + + span sites_to_write; #ifdef OPENMC_MPI - vector temp_source {source_bank.begin(), source_bank.end()}; + if (rank_idx == mpi::rank) { + sites_to_write = openmc::span( + local_source_bank.data(), num_sites_on_rank); + } else { + if (receive_buffer.size() < num_sites_on_rank) { + receive_buffer.resize(num_sites_on_rank); + } + MPI_Recv(receive_buffer.data(), num_sites_on_rank, mpi::source_site, + rank_idx, rank_idx, mpi::intracomm, MPI_STATUS_IGNORE); + sites_to_write = openmc::span( + receive_buffer.data(), num_sites_on_rank); + } +#else + sites_to_write = openmc::span( + local_source_bank.data(), num_sites_on_rank); #endif - - // loop over the other nodes and receive data - then write those. - for (int i = 0; i < mpi::n_procs; ++i) { - // number of particles for node node i - size_t count[] {static_cast(bank_index[i + 1] - bank_index[i])}; - -#ifdef OPENMC_MPI - if (i > 0) - MPI_Recv(source_bank.data(), count[0], mpi::source_site, i, i, - mpi::intracomm, MPI_STATUS_IGNORE); -#endif - // now write the source_bank data again. - for (const auto& site : source_bank) { - // particle is now at the iterator - // write it to the mcpl-file - mcpl_particle_t p; - p.position[0] = site.r.x; - p.position[1] = site.r.y; - p.position[2] = site.r.z; - - // mcpl requires that the direction vector is unit length - // which is also the case in openmc - p.direction[0] = site.u.x; - p.direction[1] = site.u.y; - p.direction[2] = site.u.z; - - // MCPL stores kinetic energy in [MeV], time in [ms] - p.ekin = site.E * 1e-6; - p.time = site.time * 1e3; - p.weight = site.wgt; - + for (const auto& site : sites_to_write) { + mcpl_particle_repr_t p_repr {}; + p_repr.position[0] = site.r.x; + p_repr.position[1] = site.r.y; + p_repr.position[2] = site.r.z; + p_repr.direction[0] = site.u.x; + p_repr.direction[1] = site.u.y; + p_repr.direction[2] = site.u.z; + p_repr.ekin = site.E * 1e-6; + p_repr.time = site.time * 1e3; + p_repr.weight = site.wgt; switch (site.particle) { case ParticleType::neutron: - p.pdgcode = 2112; + p_repr.pdgcode = 2112; break; case ParticleType::photon: - p.pdgcode = 22; + p_repr.pdgcode = 22; break; case ParticleType::electron: - p.pdgcode = 11; + p_repr.pdgcode = 11; break; case ParticleType::positron: - p.pdgcode = -11; + p_repr.pdgcode = -11; break; + default: + continue; } - - mcpl_add_particle(file_id, &p); + g_mcpl_api->add_particle(file_id, &p_repr); } } -#ifdef OPENMC_MPI - // Restore state of source bank - std::copy(temp_source.begin(), temp_source.end(), source_bank.begin()); -#endif } else { #ifdef OPENMC_MPI - MPI_Send(source_bank.data(), count_size, mpi::source_site, 0, mpi::rank, - mpi::intracomm); + if (!local_source_bank.empty()) { + MPI_Send(local_source_bank.data(), local_source_bank.size(), + mpi::source_site, 0, mpi::rank, mpi::intracomm); + } #endif } } -#endif - -//============================================================================== void write_mcpl_source_point(const char* filename, span source_bank, const vector& bank_index) { + ensure_mcpl_ready_or_fatal(); + std::string filename_(filename); const auto extension = get_file_extension(filename_); - if (extension == "") { + if (extension.empty()) { filename_.append(".mcpl"); } else if (extension != "mcpl") { - warning("write_mcpl_source_point was passed a file extension differing " - "from .mcpl, but an mcpl file will be written."); + warning(fmt::format("Specified filename '{}' has an extension '.{}', but " + "an MCPL file (.mcpl) will be written using this name.", + filename, extension)); } -#ifdef OPENMC_MCPL - mcpl_outfile_t file_id; + mcpl_outfile_t* file_id = nullptr; - std::string line; if (mpi::master) { - file_id = mcpl_create_outfile(filename_.c_str()); + file_id = g_mcpl_api->create_outfile(filename_.c_str()); + if (!file_id) { + fatal_error(fmt::format( + "MCPL: Failed to create output file '{}'. Check permissions and path.", + filename_)); + } + std::string src_line; if (VERSION_DEV) { - line = fmt::format("OpenMC {0}.{1}.{2}-dev{3}", VERSION_MAJOR, + src_line = fmt::format("OpenMC {}.{}.{}-dev{}", VERSION_MAJOR, VERSION_MINOR, VERSION_RELEASE, VERSION_COMMIT_COUNT); } else { - line = fmt::format( - "OpenMC {0}.{1}.{2}", VERSION_MAJOR, VERSION_MINOR, VERSION_RELEASE); + src_line = fmt::format( + "OpenMC {}.{}.{}", VERSION_MAJOR, VERSION_MINOR, VERSION_RELEASE); } - mcpl_hdr_set_srcname(file_id, line.c_str()); + g_mcpl_api->hdr_set_srcname(file_id, src_line.c_str()); } - write_mcpl_source_bank(file_id, source_bank, bank_index); + write_mcpl_source_bank_internal(file_id, source_bank, bank_index); if (mpi::master) { - mcpl_close_outfile(file_id); + if (file_id) { + g_mcpl_api->close_outfile(file_id); + } } -#endif } } // namespace openmc diff --git a/src/settings.cpp b/src/settings.cpp index 9afe74361..afa42a3c5 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -844,12 +844,6 @@ void read_settings_xml(pugi::xml_node root) } if (check_for_node(node_sp, "mcpl")) { source_mcpl_write = get_node_value_bool(node_sp, "mcpl"); - - // Make sure MCPL support is enabled - if (source_mcpl_write && !MCPL_ENABLED) { - fatal_error( - "Your build of OpenMC does not support writing MCPL source files."); - } } if (check_for_node(node_sp, "overwrite_latest")) { source_latest = get_node_value_bool(node_sp, "overwrite_latest"); @@ -902,12 +896,6 @@ void read_settings_xml(pugi::xml_node root) if (check_for_node(node_ssw, "mcpl")) { surf_mcpl_write = get_node_value_bool(node_ssw, "mcpl"); - - // Make sure MCPL support is enabled - if (surf_mcpl_write && !MCPL_ENABLED) { - fatal_error("Your build of OpenMC does not support writing MCPL " - "surface source files."); - } } // Get cell information if (check_for_node(node_ssw, "cell")) { diff --git a/tests/regression_tests/source_mcpl_file/settings.xml b/tests/regression_tests/source_mcpl_file/settings.xml index 47b010bff..bb08e6fd7 100644 --- a/tests/regression_tests/source_mcpl_file/settings.xml +++ b/tests/regression_tests/source_mcpl_file/settings.xml @@ -1,12 +1,11 @@ + eigenvalue - - 10 - 5 - 1000 - + 10 + 5 + 1000 -4 -4 -4 4 4 4 diff --git a/tests/regression_tests/source_mcpl_file/test.py b/tests/regression_tests/source_mcpl_file/test.py index 84ec005ae..6e668ef19 100644 --- a/tests/regression_tests/source_mcpl_file/test.py +++ b/tests/regression_tests/source_mcpl_file/test.py @@ -1,23 +1,23 @@ #!/usr/bin/env python -import openmc.lib import pytest import glob import os - +import shutil from tests.testing_harness import * + pytestmark = pytest.mark.skipif( - not openmc.lib._mcpl_enabled(), - reason="MCPL is not enabled.") + shutil.which("mcpl-config") is None, + reason="mcpl-config command not found in PATH; MCPL is likely not available." +) settings1=""" + eigenvalue - - 10 - 5 - 1000 - + 10 + 5 + 1000 -4 -4 -4 4 4 4 @@ -28,11 +28,10 @@ settings1=""" settings2 = """ - - 10 - 5 - 1000 - + eigenvalue + 10 + 5 + 1000 source.10.{} From bca818ced6c7c0a7fd1b331cb8057b682ecc854c Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 16 Jul 2025 22:29:41 -0500 Subject: [PATCH 075/373] Add accessor methods for LocalCoord (#3494) Co-authored-by: Paul Romano --- include/openmc/particle_data.h | 54 +++++++++---- include/openmc/plot.h | 2 +- src/cell.cpp | 10 +-- src/dagmc.cpp | 4 +- src/geometry.cpp | 104 +++++++++++++------------- src/mesh.cpp | 6 +- src/output.cpp | 21 +++--- src/particle.cpp | 36 ++++----- src/particle_data.cpp | 26 +++---- src/plot.cpp | 16 ++-- src/random_ray/flat_source_domain.cpp | 6 +- src/random_ray/random_ray.cpp | 10 +-- src/source.cpp | 7 +- src/tallies/filter_cell.cpp | 2 +- src/tallies/filter_cell_instance.cpp | 4 +- src/tallies/filter_distribcell.cpp | 8 +- src/tallies/filter_universe.cpp | 2 +- src/tallies/tally_scoring.cpp | 6 +- src/universe.cpp | 4 +- src/volume_calc.cpp | 4 +- 20 files changed, 179 insertions(+), 153 deletions(-) diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index be7fa7483..8dd814a29 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -88,13 +88,37 @@ public: //! clear data from a single coordinate level void reset(); - Position r; //!< particle position - Direction u; //!< particle direction - int cell {-1}; - int universe {-1}; - int lattice {-1}; - array lattice_i {{-1, -1, -1}}; - bool rotated {false}; //!< Is the level rotated? + // accessors + Position& r() { return r_; } + const Position& r() const { return r_; } + + Direction& u() { return u_; } + const Direction& u() const { return u_; } + + int& cell() { return cell_; } + const int& cell() const { return cell_; } + + int& universe() { return universe_; } + const int& universe() const { return universe_; } + + int& lattice() { return lattice_; } + int lattice() const { return lattice_; } + + array& lattice_index() { return lattice_index_; } + const array& lattice_index() const { return lattice_index_; } + + bool& rotated() { return rotated_; } + const bool& rotated() const { return rotated_; } + +private: + // Data members + Position r_; //!< particle position + Direction u_; //!< particle direction + int cell_ {-1}; + int universe_ {-1}; + int lattice_ {-1}; + array lattice_index_ {{-1, -1, -1}}; + bool rotated_ {false}; //!< Is the level rotated? }; //============================================================================== @@ -301,20 +325,20 @@ public: const Position& u_last() const { return u_last_; } // Accessors for position in global coordinates - Position& r() { return coord_[0].r; } - const Position& r() const { return coord_[0].r; } + Position& r() { return coord_[0].r(); } + const Position& r() const { return coord_[0].r(); } // Accessors for position in local coordinates - Position& r_local() { return coord_[n_coord_ - 1].r; } - const Position& r_local() const { return coord_[n_coord_ - 1].r; } + Position& r_local() { return coord_[n_coord_ - 1].r(); } + const Position& r_local() const { return coord_[n_coord_ - 1].r(); } // Accessors for direction in global coordinates - Direction& u() { return coord_[0].u; } - const Direction& u() const { return coord_[0].u; } + Direction& u() { return coord_[0].u(); } + const Direction& u() const { return coord_[0].u(); } // Accessors for direction in local coordinates - Direction& u_local() { return coord_[n_coord_ - 1].u; } - const Direction& u_local() const { return coord_[n_coord_ - 1].u; } + Direction& u_local() { return coord_[n_coord_ - 1].u(); } + const Direction& u_local() const { return coord_[n_coord_ - 1].u(); } // Surface token for the surface that the particle is currently on int& surface() { return surface_; } diff --git a/include/openmc/plot.h b/include/openmc/plot.h index 69e801c5f..7e27679ea 100644 --- a/include/openmc/plot.h +++ b/include/openmc/plot.h @@ -223,7 +223,7 @@ T SlicePlotBase::get_map() const GeometryState p; p.r() = xyz; p.u() = dir; - p.coord(0).universe = model::root_universe; + p.coord(0).universe() = model::root_universe; int level = slice_level_; int j {}; diff --git a/src/cell.cpp b/src/cell.cpp index 4b2699229..eb5c228bc 100644 --- a/src/cell.cpp +++ b/src/cell.cpp @@ -1314,10 +1314,10 @@ vector Cell::find_parent_cells( bool cell_found = false; for (auto it = coords.begin(); it != coords.end(); it++) { const auto& coord = *it; - const auto& cell = model::cells[coord.cell]; + const auto& cell = model::cells[coord.cell()]; // if the cell at this level matches the current cell, stop adding to the // stack - if (coord.cell == model::cell_map[this->id_]) { + if (coord.cell() == model::cell_map[this->id_]) { cell_found = true; break; } @@ -1327,10 +1327,10 @@ vector Cell::find_parent_cells( int lattice_idx = C_NONE; if (cell->type_ == Fill::LATTICE) { const auto& next_coord = *(it + 1); - lattice_idx = model::lattices[next_coord.lattice]->get_flat_index( - next_coord.lattice_i); + lattice_idx = model::lattices[next_coord.lattice()]->get_flat_index( + next_coord.lattice_index()); } - stack.push(coord.universe, {coord.cell, lattice_idx}); + stack.push(coord.universe(), {coord.cell(), lattice_idx}); } // if this loop finished because the cell was found and diff --git a/src/dagmc.cpp b/src/dagmc.cpp index 134360886..1d92d9d57 100644 --- a/src/dagmc.cpp +++ b/src/dagmc.cpp @@ -430,7 +430,7 @@ bool DAGUniverse::find_cell(GeometryState& p) const // cells, place it in the implicit complement bool found = Universe::find_cell(p); if (!found && model::universe_map[this->id_] != model::root_universe) { - p.lowest_coord().cell = implicit_complement_idx(); + p.lowest_coord().cell() = implicit_complement_idx(); found = true; } return found; @@ -676,7 +676,7 @@ std::pair DAGCell::distance( p->history().reset(); } - const auto& univ = model::universes[p->lowest_coord().universe]; + const auto& univ = model::universes[p->lowest_coord().universe()]; DAGUniverse* dag_univ = static_cast(univ.get()); if (!dag_univ) diff --git a/src/geometry.cpp b/src/geometry.cpp index 9e975c00d..cefe7d364 100644 --- a/src/geometry.cpp +++ b/src/geometry.cpp @@ -38,17 +38,17 @@ bool check_cell_overlap(GeometryState& p, bool error) // Loop through each coordinate level for (int j = 0; j < n_coord; j++) { - Universe& univ = *model::universes[p.coord(j).universe]; + Universe& univ = *model::universes[p.coord(j).universe()]; // Loop through each cell on this level for (auto index_cell : univ.cells_) { Cell& c = *model::cells[index_cell]; - if (c.contains(p.coord(j).r, p.coord(j).u, p.surface())) { - if (index_cell != p.coord(j).cell) { + if (c.contains(p.coord(j).r(), p.coord(j).u(), p.surface())) { + if (index_cell != p.coord(j).cell()) { if (error) { fatal_error( fmt::format("Overlapping cells detected: {}, {} on universe {}", - c.id_, model::cells[p.coord(j).cell]->id_, univ.id_)); + c.id_, model::cells[p.coord(j).cell()]->id_, univ.id_)); } return true; } @@ -73,7 +73,7 @@ int cell_instance_at_level(const GeometryState& p, int level) } // determine the cell instance - Cell& c {*model::cells[p.coord(level).cell]}; + Cell& c {*model::cells[p.coord(level).cell()]}; // quick exit if this cell doesn't have distribcell instances if (c.distribcell_index_ == C_NONE) @@ -82,13 +82,13 @@ int cell_instance_at_level(const GeometryState& p, int level) // compute the cell's instance int instance = 0; for (int i = 0; i < level; i++) { - const auto& c_i {*model::cells[p.coord(i).cell]}; + const auto& c_i {*model::cells[p.coord(i).cell()]}; if (c_i.type_ == Fill::UNIVERSE) { instance += c_i.offset_[c.distribcell_index_]; } else if (c_i.type_ == Fill::LATTICE) { instance += c_i.offset_[c.distribcell_index_]; - auto& lat {*model::lattices[p.coord(i + 1).lattice]}; - const auto& i_xyz {p.coord(i + 1).lattice_i}; + auto& lat {*model::lattices[p.coord(i + 1).lattice()]}; + const auto& i_xyz {p.coord(i + 1).lattice_index()}; if (lat.are_valid_indices(i_xyz)) { instance += lat.offset(c.distribcell_index_, i_xyz); } @@ -111,7 +111,7 @@ bool find_cell_inner( i_cell = *it; // Make sure the search cell is in the same universe. - int i_universe = p.lowest_coord().universe; + int i_universe = p.lowest_coord().universe(); if (model::cells[i_cell]->universe_ != i_universe) continue; @@ -120,7 +120,7 @@ bool find_cell_inner( Direction u {p.u_local()}; auto surf = p.surface(); if (model::cells[i_cell]->contains(r, u, surf)) { - p.lowest_coord().cell = i_cell; + p.lowest_coord().cell() = i_cell; found = true; break; } @@ -146,7 +146,7 @@ bool find_cell_inner( // code below this conditional, we set i_cell back to C_NONE to indicate // that. if (i_cell == C_NONE) { - int i_universe = p.lowest_coord().universe; + int i_universe = p.lowest_coord().universe(); const auto& univ {model::universes[i_universe]}; found = univ->find_cell(p); } @@ -154,7 +154,7 @@ bool find_cell_inner( if (!found) { return found; } - i_cell = p.lowest_coord().cell; + i_cell = p.lowest_coord().cell(); // Announce the cell that the particle is entering. if (found && verbose) { @@ -186,14 +186,14 @@ bool find_cell_inner( // Set the lower coordinate level universe. auto& coord {p.coord(p.n_coord())}; - coord.universe = c.fill_; + coord.universe() = c.fill_; // Set the position and direction. - coord.r = p.r_local(); - coord.u = p.u_local(); + coord.r() = p.r_local(); + coord.u() = p.u_local(); // Apply translation. - coord.r -= c.translation_; + coord.r() -= c.translation_; // Apply rotation. if (!c.rotation_.empty()) { @@ -208,11 +208,11 @@ bool find_cell_inner( // Set the position and direction. auto& coord {p.coord(p.n_coord())}; - coord.r = p.r_local(); - coord.u = p.u_local(); + coord.r() = p.r_local(); + coord.u() = p.u_local(); // Apply translation. - coord.r -= c.translation_; + coord.r() -= c.translation_; // Apply rotation. if (!c.rotation_.empty()) { @@ -220,21 +220,21 @@ bool find_cell_inner( } // Determine lattice indices. - auto& i_xyz {coord.lattice_i}; - lat.get_indices(coord.r, coord.u, i_xyz); + auto& i_xyz {coord.lattice_index()}; + lat.get_indices(coord.r(), coord.u(), i_xyz); // Get local position in appropriate lattice cell - coord.r = lat.get_local_position(coord.r, i_xyz); + coord.r() = lat.get_local_position(coord.r(), i_xyz); // Set lattice indices. - coord.lattice = c.fill_; + coord.lattice() = c.fill_; // Set the lower coordinate level universe. if (lat.are_valid_indices(i_xyz)) { - coord.universe = lat[i_xyz]; + coord.universe() = lat[i_xyz]; } else { if (lat.outer_ != NO_OUTER_UNIVERSE) { - coord.universe = lat.outer_; + coord.universe() = lat.outer_; } else { p.mark_as_lost(fmt::format( "Particle {} left lattice {}, but it has no outer definition.", @@ -261,7 +261,7 @@ bool neighbor_list_find_cell(GeometryState& p, bool verbose) // Get the cell this particle was in previously. auto coord_lvl = p.n_coord() - 1; - auto i_cell = p.coord(coord_lvl).cell; + auto i_cell = p.coord(coord_lvl).cell(); Cell& c {*model::cells[i_cell]}; // Search for the particle in that cell's neighbor list. Return if we @@ -275,15 +275,15 @@ bool neighbor_list_find_cell(GeometryState& p, bool verbose) // neighboring cell. found = find_cell_inner(p, nullptr, verbose); if (found) - c.neighbors_.push_back(p.coord(coord_lvl).cell); + c.neighbors_.push_back(p.coord(coord_lvl).cell()); return found; } bool exhaustive_find_cell(GeometryState& p, bool verbose) { - int i_universe = p.lowest_coord().universe; + int i_universe = p.lowest_coord().universe(); if (i_universe == C_NONE) { - p.coord(0).universe = model::root_universe; + p.coord(0).universe() = model::root_universe; p.n_coord() = 1; i_universe = model::root_universe; } @@ -299,32 +299,32 @@ bool exhaustive_find_cell(GeometryState& p, bool verbose) void cross_lattice(GeometryState& p, const BoundaryInfo& boundary, bool verbose) { auto& coord {p.lowest_coord()}; - auto& lat {*model::lattices[coord.lattice]}; + auto& lat {*model::lattices[coord.lattice()]}; if (verbose) { write_message( fmt::format(" Crossing lattice {}. Current position ({},{},{}). r={}", - lat.id_, coord.lattice_i[0], coord.lattice_i[1], coord.lattice_i[2], - p.r()), + lat.id_, coord.lattice_index()[0], coord.lattice_index()[1], + coord.lattice_index()[2], p.r()), 1); } // Set the lattice indices. - coord.lattice_i[0] += boundary.lattice_translation[0]; - coord.lattice_i[1] += boundary.lattice_translation[1]; - coord.lattice_i[2] += boundary.lattice_translation[2]; + coord.lattice_index()[0] += boundary.lattice_translation[0]; + coord.lattice_index()[1] += boundary.lattice_translation[1]; + coord.lattice_index()[2] += boundary.lattice_translation[2]; // Set the new coordinate position. const auto& upper_coord {p.coord(p.n_coord() - 2)}; - const auto& cell {model::cells[upper_coord.cell]}; - Position r = upper_coord.r; + const auto& cell {model::cells[upper_coord.cell()]}; + Position r = upper_coord.r(); r -= cell->translation_; if (!cell->rotation_.empty()) { r = r.rotate(cell->rotation_); } - p.r_local() = lat.get_local_position(r, coord.lattice_i); + p.r_local() = lat.get_local_position(r, coord.lattice_index()); - if (!lat.are_valid_indices(coord.lattice_i)) { + if (!lat.are_valid_indices(coord.lattice_index())) { // The particle is outside the lattice. Search for it from the base coords. p.n_coord() = 1; bool found = exhaustive_find_cell(p); @@ -337,7 +337,7 @@ void cross_lattice(GeometryState& p, const BoundaryInfo& boundary, bool verbose) } else { // Find cell in next lattice element. - p.lowest_coord().universe = lat[coord.lattice_i]; + p.lowest_coord().universe() = lat[coord.lattice_index()]; bool found = exhaustive_find_cell(p); if (!found) { @@ -367,9 +367,9 @@ BoundaryInfo distance_to_boundary(GeometryState& p) // Loop over each coordinate level. for (int i = 0; i < p.n_coord(); i++) { const auto& coord {p.coord(i)}; - const Position& r {coord.r}; - const Direction& u {coord.u}; - Cell& c {*model::cells[coord.cell]}; + const Position& r {coord.r()}; + const Direction& u {coord.u()}; + Cell& c {*model::cells[coord.cell()]}; // Find the oncoming surface in this cell and the distance to it. auto surface_distance = c.distance(r, u, p.surface(), &p); @@ -377,24 +377,24 @@ BoundaryInfo distance_to_boundary(GeometryState& p) level_surf_cross = surface_distance.second; // Find the distance to the next lattice tile crossing. - if (coord.lattice != C_NONE) { - auto& lat {*model::lattices[coord.lattice]}; + if (coord.lattice() != C_NONE) { + auto& lat {*model::lattices[coord.lattice()]}; // TODO: refactor so both lattice use the same position argument (which // also means the lat.type attribute can be removed) std::pair> lattice_distance; switch (lat.type_) { case LatticeType::rect: - lattice_distance = lat.distance(r, u, coord.lattice_i); + lattice_distance = lat.distance(r, u, coord.lattice_index()); break; case LatticeType::hex: - auto& cell_above {model::cells[p.coord(i - 1).cell]}; - Position r_hex {p.coord(i - 1).r}; + auto& cell_above {model::cells[p.coord(i - 1).cell()]}; + Position r_hex {p.coord(i - 1).r()}; r_hex -= cell_above->translation_; - if (coord.rotated) { + if (coord.rotated()) { r_hex = r_hex.rotate(cell_above->rotation_); } - r_hex.z = coord.r.z; - lattice_distance = lat.distance(r_hex, u, coord.lattice_i); + r_hex.z = coord.r().z; + lattice_distance = lat.distance(r_hex, u, coord.lattice_index()); break; } d_lat = lattice_distance.first; @@ -468,7 +468,7 @@ extern "C" int openmc_find_cell( return OPENMC_E_GEOMETRY; } - *index = geom_state.lowest_coord().cell; + *index = geom_state.lowest_coord().cell(); *instance = geom_state.cell_instance(); return 0; } diff --git a/src/mesh.cpp b/src/mesh.cpp index becbbd3fd..1b2c71eb2 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -368,11 +368,11 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, // Set birth cell attribute if (p.cell_born() == C_NONE) - p.cell_born() = p.lowest_coord().cell; + p.cell_born() = p.lowest_coord().cell(); // Initialize last cells from current cell for (int j = 0; j < p.n_coord(); ++j) { - p.cell_last(j) = p.coord(j).cell; + p.cell_last(j) = p.coord(j).cell(); } p.n_coord_last() = p.n_coord(); @@ -411,7 +411,7 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, // cross next geometric surface for (int j = 0; j < p.n_coord(); ++j) { - p.cell_last(j) = p.coord(j).cell; + p.cell_last(j) = p.coord(j).cell(); } p.n_coord_last() = p.n_coord(); diff --git a/src/output.cpp b/src/output.cpp index baaf682a1..0316e313e 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -177,25 +177,26 @@ void print_particle(Particle& p) for (auto i = 0; i < p.n_coord(); i++) { fmt::print(" Level {}\n", i); - if (p.coord(i).cell != C_NONE) { - const Cell& c {*model::cells[p.coord(i).cell]}; + if (p.coord(i).cell() != C_NONE) { + const Cell& c {*model::cells[p.coord(i).cell()]}; fmt::print(" Cell = {}\n", c.id_); } - if (p.coord(i).universe != C_NONE) { - const Universe& u {*model::universes[p.coord(i).universe]}; + if (p.coord(i).universe() != C_NONE) { + const Universe& u {*model::universes[p.coord(i).universe()]}; fmt::print(" Universe = {}\n", u.id_); } - if (p.coord(i).lattice != C_NONE) { - const Lattice& lat {*model::lattices[p.coord(i).lattice]}; + if (p.coord(i).lattice() != C_NONE) { + const Lattice& lat {*model::lattices[p.coord(i).lattice()]}; fmt::print(" Lattice = {}\n", lat.id_); - fmt::print(" Lattice position = ({},{},{})\n", p.coord(i).lattice_i[0], - p.coord(i).lattice_i[1], p.coord(i).lattice_i[2]); + fmt::print(" Lattice position = ({},{},{})\n", + p.coord(i).lattice_index()[0], p.coord(i).lattice_index()[1], + p.coord(i).lattice_index()[2]); } - fmt::print(" r = {}\n", p.coord(i).r); - fmt::print(" u = {}\n", p.coord(i).u); + fmt::print(" r = {}\n", p.coord(i).r()); + fmt::print(" u = {}\n", p.coord(i).u()); } // Display miscellaneous info. diff --git a/src/particle.cpp b/src/particle.cpp index 6cfdf2175..4758cded5 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -176,7 +176,7 @@ void Particle::event_calculate_xs() // If the cell hasn't been determined based on the particle's location, // initiate a search for the current cell. This generally happens at the // beginning of the history and again for any secondary particles - if (lowest_coord().cell == C_NONE) { + if (lowest_coord().cell() == C_NONE) { if (!exhaustive_find_cell(*this)) { mark_as_lost( "Could not find the cell containing particle " + std::to_string(id())); @@ -185,11 +185,11 @@ void Particle::event_calculate_xs() // Set birth cell attribute if (cell_born() == C_NONE) - cell_born() = lowest_coord().cell; + cell_born() = lowest_coord().cell(); // Initialize last cells from current cell for (int j = 0; j < n_coord(); ++j) { - cell_last(j) = coord(j).cell; + cell_last(j) = coord(j).cell(); } n_coord_last() = n_coord(); } @@ -248,7 +248,7 @@ void Particle::event_advance() // Short-term solution until the surface source is revised and we can use // this->move_distance(distance) for (int j = 0; j < n_coord(); ++j) { - coord(j).r += distance * coord(j).u; + coord(j).r() += distance * coord(j).u(); } double dt = distance / this->speed(); this->time() += dt; @@ -293,7 +293,7 @@ void Particle::event_cross_surface() { // Saving previous cell data for (int j = 0; j < n_coord(); ++j) { - cell_last(j) = coord(j).cell; + cell_last(j) = coord(j).cell(); } n_coord_last() = n_coord(); @@ -393,14 +393,14 @@ void Particle::event_collide() // Set all directions to base level -- right now, after a collision, only // the base level directions are changed for (int j = 0; j < n_coord() - 1; ++j) { - if (coord(j + 1).rotated) { + if (coord(j + 1).rotated()) { // If next level is rotated, apply rotation matrix - const auto& m {model::cells[coord(j).cell]->rotation_}; - const auto& u {coord(j).u}; - coord(j + 1).u = u.rotate(m); + const auto& m {model::cells[coord(j).cell()]->rotation_}; + const auto& u {coord(j).u()}; + coord(j + 1).u() = u.rotate(m); } else { // Otherwise, copy this level's direction - coord(j + 1).u = coord(j).u; + coord(j + 1).u() = coord(j).u(); } } @@ -445,7 +445,7 @@ void Particle::event_revive_from_secondary() // Since the birth cell of the particle has not been set we // have to determine it before the energy of the secondary particle can be // removed from the pulse-height of this cell. - if (lowest_coord().cell == C_NONE) { + if (lowest_coord().cell() == C_NONE) { bool verbose = settings::verbosity >= 10 || trace(); if (!exhaustive_find_cell(*this, verbose)) { mark_as_lost("Could not find the cell containing particle " + @@ -454,11 +454,11 @@ void Particle::event_revive_from_secondary() } // Set birth cell attribute if (cell_born() == C_NONE) - cell_born() = lowest_coord().cell; + cell_born() = lowest_coord().cell(); // Initialize last cells from current cell for (int j = 0; j < n_coord(); ++j) { - cell_last(j) = coord(j).cell; + cell_last(j) = coord(j).cell(); } n_coord_last() = n_coord(); } @@ -516,7 +516,7 @@ void Particle::pht_collision_energy() // determine index of cell in pulse_height_cells auto it = std::find(model::pulse_height_cells.begin(), - model::pulse_height_cells.end(), lowest_coord().cell); + model::pulse_height_cells.end(), lowest_coord().cell()); if (it != model::pulse_height_cells.end()) { int index = std::distance(model::pulse_height_cells.begin(), it); @@ -571,13 +571,13 @@ void Particle::cross_surface(const Surface& surf) // in DAGMC, we know what the next cell should be if (surf.geom_type() == GeometryType::DAG) { int32_t i_cell = next_cell(surface_index(), cell_last(n_coord() - 1), - lowest_coord().universe) - + lowest_coord().universe()) - 1; // save material and temp material_last() = material(); sqrtkT_last() = sqrtkT(); // set new cell value - lowest_coord().cell = i_cell; + lowest_coord().cell() = i_cell; auto& cell = model::cells[i_cell]; cell_instance() = 0; @@ -681,7 +681,7 @@ void Particle::cross_reflective_bc(const Surface& surf, Direction new_u) u() = new_u; // Reassign particle's cell and surface - coord(0).cell = cell_last(0); + coord(0).cell() = cell_last(0); surface() = -surface(); // If a reflective surface is coincident with a lattice or universe @@ -942,7 +942,7 @@ void add_surf_source_to_bank(Particle& p, const Surface& surf) // Check if the cell of interest has been entered bool entered = false; for (int i = 0; i < p.n_coord(); ++i) { - if (p.coord(i).cell == cell_idx) { + if (p.coord(i).cell() == cell_idx) { entered = true; } } diff --git a/src/particle_data.cpp b/src/particle_data.cpp index fef8359a3..aff2b68ba 100644 --- a/src/particle_data.cpp +++ b/src/particle_data.cpp @@ -32,20 +32,20 @@ void GeometryState::mark_as_lost(const std::stringstream& message) void LocalCoord::rotate(const vector& rotation) { - r = r.rotate(rotation); - u = u.rotate(rotation); - rotated = true; + r_ = r_.rotate(rotation); + u_ = u_.rotate(rotation); + rotated_ = true; } void LocalCoord::reset() { - cell = C_NONE; - universe = C_NONE; - lattice = C_NONE; - lattice_i[0] = 0; - lattice_i[1] = 0; - lattice_i[2] = 0; - rotated = false; + cell_ = C_NONE; + universe_ = C_NONE; + lattice_ = C_NONE; + lattice_index_[0] = 0; + lattice_index_[1] = 0; + lattice_index_[2] = 0; + rotated_ = false; } GeometryState::GeometryState() @@ -64,7 +64,7 @@ void GeometryState::advance_to_boundary_from_void() for (auto c_i : root_universe->cells_) { auto dist = - model::cells.at(c_i)->distance(root_coord.r, root_coord.u, 0, this); + model::cells.at(c_i)->distance(root_coord.r(), root_coord.u(), 0, this); if (dist.first < boundary().distance) { boundary().distance = dist.first; boundary().surface = dist.second; @@ -86,7 +86,7 @@ void GeometryState::advance_to_boundary_from_void() void GeometryState::move_distance(double length) { for (int j = 0; j < n_coord(); ++j) { - coord(j).r += length * coord(j).u; + coord(j).r() += length * coord(j).u(); } } @@ -123,7 +123,7 @@ TrackState ParticleData::get_track_state() const state.E = this->E(); state.time = this->time(); state.wgt = this->wgt(); - state.cell_id = model::cells[this->lowest_coord().cell]->id_; + state.cell_id = model::cells[this->lowest_coord().cell()]->id_; state.cell_instance = this->cell_instance(); if (this->material() != MATERIAL_VOID) { state.material_id = model::materials[material()]->id_; diff --git a/src/plot.cpp b/src/plot.cpp index dbc25b21e..db10c7600 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -54,14 +54,14 @@ void IdData::set_value(size_t y, size_t x, const GeometryState& p, int level) data_(y, x, 0) = NOT_FOUND; data_(y, x, 1) = NOT_FOUND; } else { - data_(y, x, 0) = model::cells.at(p.coord(level).cell)->id_; + data_(y, x, 0) = model::cells.at(p.coord(level).cell())->id_; data_(y, x, 1) = level == p.n_coord() - 1 ? p.cell_instance() : cell_instance_at_level(p, level); } // set material data - Cell* c = model::cells.at(p.lowest_coord().cell).get(); + Cell* c = model::cells.at(p.lowest_coord().cell()).get(); if (p.material() == MATERIAL_VOID) { data_(y, x, 2) = MATERIAL_VOID; return; @@ -83,7 +83,7 @@ PropertyData::PropertyData(size_t h_res, size_t v_res) void PropertyData::set_value( size_t y, size_t x, const GeometryState& p, int level) { - Cell* c = model::cells.at(p.lowest_coord().cell).get(); + Cell* c = model::cells.at(p.lowest_coord().cell()).get(); data_(y, x, 0) = (p.sqrtkT() * p.sqrtkT()) / K_BOLTZMANN; if (c->type_ != Fill::UNIVERSE && p.material() != MATERIAL_VOID) { Material* m = model::materials.at(p.material()).get(); @@ -1692,7 +1692,7 @@ void Ray::trace() // Advance particle, prepare for next intersection for (int lev = 0; lev < n_coord(); ++lev) { - coord(lev).r += boundary().distance * coord(lev).u; + coord(lev).r() += boundary().distance * coord(lev).u(); } surface() = boundary().surface; n_coord_last() = n_coord(); @@ -1743,7 +1743,7 @@ void ProjectionRay::on_intersection() line_segments_.emplace_back( plot_.color_by_ == PlottableInterface::PlotColorBy::mats ? material() - : lowest_coord().cell, + : lowest_coord().cell(), traversal_distance_, boundary().surface_index()); } @@ -1752,7 +1752,7 @@ void PhongRay::on_intersection() // Check if we hit an opaque material or cell int hit_id = plot_.color_by_ == PlottableInterface::PlotColorBy::mats ? material() - : lowest_coord().cell; + : lowest_coord().cell(); // If we are reflected and have advanced beyond the camera, // the ray is done. This is checked here because we should @@ -1798,8 +1798,8 @@ void PhongRay::on_intersection() // Need to apply translations to find the normal vector in // the base level universe's coordinate system. for (int lev = n_coord() - 2; lev >= 0; --lev) { - if (coord(lev + 1).rotated) { - const Cell& c {*model::cells[coord(lev).cell]}; + if (coord(lev + 1).rotated()) { + const Cell& c {*model::cells[coord(lev).cell()]}; normal = normal.inverse_rotate(c.rotation_); } } diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 4a5b43036..b04b72981 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -794,7 +794,7 @@ void FlatSourceDomain::output_to_vtk() const continue; } - int i_cell = p.lowest_coord().cell; + int i_cell = p.lowest_coord().cell(); int64_t sr = source_region_offsets_[i_cell] + p.cell_instance(); if (RandomRay::mesh_subdivision_enabled_) { int mesh_idx = base_source_regions_.mesh(sr); @@ -1070,7 +1070,7 @@ void FlatSourceDomain::convert_external_sources() "point source at {}", sp->r())); } - int i_cell = gs.lowest_coord().cell; + int i_cell = gs.lowest_coord().cell(); int64_t sr = source_region_offsets_[i_cell] + gs.cell_instance(); if (RandomRay::mesh_subdivision_enabled_) { @@ -1475,7 +1475,7 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( gs.r() = r + TINY_BIT * u; gs.u() = {1.0, 0.0, 0.0}; exhaustive_find_cell(gs); - int gs_i_cell = gs.lowest_coord().cell; + int gs_i_cell = gs.lowest_coord().cell(); int64_t sr_found = source_region_offsets_[gs_i_cell] + gs.cell_instance(); if (sr_found != sr) { discovered_source_regions_.unlock(sr_key); diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 36eab0628..2eca5b0ab 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -330,14 +330,14 @@ void RandomRay::event_advance_ray() // Advance particle for (int j = 0; j < n_coord(); ++j) { - coord(j).r += distance * coord(j).u; + coord(j).r() += distance * coord(j).u(); } } void RandomRay::attenuate_flux(double distance, bool is_active, double offset) { // Determine source region index etc. - int i_cell = lowest_coord().cell; + int i_cell = lowest_coord().cell(); // The base source region is the spatial region index int64_t sr = domain_->source_region_offsets_[i_cell] + cell_instance(); @@ -799,7 +799,7 @@ void RandomRay::initialize_ray(uint64_t ray_id, FlatSourceDomain* domain) this->from_source(&site); // Locate ray - if (lowest_coord().cell == C_NONE) { + if (lowest_coord().cell() == C_NONE) { if (!exhaustive_find_cell(*this)) { this->mark_as_lost( "Could not find the cell containing particle " + std::to_string(id())); @@ -807,12 +807,12 @@ void RandomRay::initialize_ray(uint64_t ray_id, FlatSourceDomain* domain) // Set birth cell attribute if (cell_born() == C_NONE) - cell_born() = lowest_coord().cell; + cell_born() = lowest_coord().cell(); } // Initialize ray's starting angular flux to starting location's isotropic // source - int i_cell = lowest_coord().cell; + int i_cell = lowest_coord().cell(); int64_t sr = domain_->source_region_offsets_[i_cell] + cell_instance(); SourceRegionHandle srh; diff --git a/src/source.cpp b/src/source.cpp index 65873f5a7..ae3daa404 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -246,9 +246,10 @@ bool Source::satisfies_spatial_constraints(Position r) const } } else { for (int i = 0; i < geom_state.n_coord(); i++) { - auto id = (domain_type_ == DomainType::CELL) - ? model::cells[geom_state.coord(i).cell]->id_ - : model::universes[geom_state.coord(i).universe]->id_; + auto id = + (domain_type_ == DomainType::CELL) + ? model::cells[geom_state.coord(i).cell()].get()->id_ + : model::universes[geom_state.coord(i).universe()].get()->id_; if ((accepted = contains(domain_ids_, id))) break; } diff --git a/src/tallies/filter_cell.cpp b/src/tallies/filter_cell.cpp index b545801ea..7a6394956 100644 --- a/src/tallies/filter_cell.cpp +++ b/src/tallies/filter_cell.cpp @@ -49,7 +49,7 @@ void CellFilter::get_all_bins( const Particle& p, TallyEstimator estimator, FilterMatch& match) const { for (int i = 0; i < p.n_coord(); i++) { - auto search = map_.find(p.coord(i).cell); + auto search = map_.find(p.coord(i).cell()); if (search != map_.end()) { match.bins_.push_back(search->second); match.weights_.push_back(1.0); diff --git a/src/tallies/filter_cell_instance.cpp b/src/tallies/filter_cell_instance.cpp index 0634175dd..316a758d1 100644 --- a/src/tallies/filter_cell_instance.cpp +++ b/src/tallies/filter_cell_instance.cpp @@ -73,7 +73,7 @@ void CellInstanceFilter::set_cell_instances(span instances) void CellInstanceFilter::get_all_bins( const Particle& p, TallyEstimator estimator, FilterMatch& match) const { - int64_t index_cell = p.lowest_coord().cell; + int64_t index_cell = p.lowest_coord().cell(); int64_t instance = p.cell_instance(); if (cells_.count(index_cell) > 0) { @@ -89,7 +89,7 @@ void CellInstanceFilter::get_all_bins( return; for (int i = 0; i < p.n_coord() - 1; i++) { - int64_t index_cell = p.coord(i).cell; + int64_t index_cell = p.coord(i).cell(); // if this cell isn't used on the filter, move on if (cells_.count(index_cell) == 0) continue; diff --git a/src/tallies/filter_distribcell.cpp b/src/tallies/filter_distribcell.cpp index 821e843da..02e88dde2 100644 --- a/src/tallies/filter_distribcell.cpp +++ b/src/tallies/filter_distribcell.cpp @@ -43,18 +43,18 @@ void DistribcellFilter::get_all_bins( int offset = 0; auto distribcell_index = model::cells[cell_]->distribcell_index_; for (int i = 0; i < p.n_coord(); i++) { - auto& c {*model::cells[p.coord(i).cell]}; + auto& c {*model::cells[p.coord(i).cell()]}; if (c.type_ == Fill::UNIVERSE) { offset += c.offset_[distribcell_index]; } else if (c.type_ == Fill::LATTICE) { - auto& lat {*model::lattices[p.coord(i + 1).lattice]}; - const auto& i_xyz {p.coord(i + 1).lattice_i}; + auto& lat {*model::lattices[p.coord(i + 1).lattice()]}; + const auto& i_xyz {p.coord(i + 1).lattice_index()}; if (lat.are_valid_indices(i_xyz)) { offset += lat.offset(distribcell_index, i_xyz) + c.offset_[distribcell_index]; } } - if (cell_ == p.coord(i).cell) { + if (cell_ == p.coord(i).cell()) { match.bins_.push_back(offset); match.weights_.push_back(1.0); return; diff --git a/src/tallies/filter_universe.cpp b/src/tallies/filter_universe.cpp index 48114cfad..f4b22decd 100644 --- a/src/tallies/filter_universe.cpp +++ b/src/tallies/filter_universe.cpp @@ -48,7 +48,7 @@ void UniverseFilter::get_all_bins( const Particle& p, TallyEstimator estimator, FilterMatch& match) const { for (int i = 0; i < p.n_coord(); i++) { - auto search = map_.find(p.coord(i).universe); + auto search = map_.find(p.coord(i).universe()); if (search != map_.end()) { match.bins_.push_back(search->second); match.weights_.push_back(1.0); diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 71b103cfb..e73fb90f3 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -2615,7 +2615,7 @@ void score_pulse_height_tally(Particle& p, const vector& tallies) // Save original cell/energy information int orig_n_coord = p.n_coord(); - int orig_cell = p.coord(0).cell; + int orig_cell = p.coord(0).cell(); double orig_E_last = p.E_last(); for (auto i_tally : tallies) { @@ -2634,7 +2634,7 @@ void score_pulse_height_tally(Particle& p, const vector& tallies) // Temporarily change cell of particle p.n_coord() = 1; - p.coord(0).cell = cell_id; + p.coord(0).cell() = cell_id; // Determine index of cell in model::pulse_height_cells auto it = std::find(model::pulse_height_cells.begin(), @@ -2674,7 +2674,7 @@ void score_pulse_height_tally(Particle& p, const vector& tallies) } // Restore cell/energy p.n_coord() = orig_n_coord; - p.coord(0).cell = orig_cell; + p.coord(0).cell() = orig_cell; p.E_last() = orig_E_last; } } diff --git a/src/universe.cpp b/src/universe.cpp index b4ef6b4b2..78ddd54d4 100644 --- a/src/universe.cpp +++ b/src/universe.cpp @@ -45,14 +45,14 @@ bool Universe::find_cell(GeometryState& p) const Position r {p.r_local()}; Position u {p.u_local()}; auto surf = p.surface(); - int32_t i_univ = p.lowest_coord().universe; + int32_t i_univ = p.lowest_coord().universe(); for (auto i_cell : cells) { if (model::cells[i_cell]->universe_ != i_univ) continue; // Check if this cell contains the particle if (model::cells[i_cell]->contains(r, u, surf)) { - p.lowest_coord().cell = i_cell; + p.lowest_coord().cell() = i_cell; return true; } } diff --git a/src/volume_calc.cpp b/src/volume_calc.cpp index 8b5c27f14..1deffb804 100644 --- a/src/volume_calc.cpp +++ b/src/volume_calc.cpp @@ -179,7 +179,7 @@ vector VolumeCalculation::execute() const } else if (domain_type_ == TallyDomain::CELL) { for (int level = 0; level < p.n_coord(); ++level) { for (int i_domain = 0; i_domain < n; i_domain++) { - if (model::cells[p.coord(level).cell]->id_ == + if (model::cells[p.coord(level).cell()]->id_ == domain_ids_[i_domain]) { this->check_hit( p.material(), indices[i_domain], hits[i_domain]); @@ -190,7 +190,7 @@ vector VolumeCalculation::execute() const } else if (domain_type_ == TallyDomain::UNIVERSE) { for (int level = 0; level < p.n_coord(); ++level) { for (int i_domain = 0; i_domain < n; ++i_domain) { - if (model::universes[p.coord(level).universe]->id_ == + if (model::universes[p.coord(level).universe()]->id_ == domain_ids_[i_domain]) { check_hit(p.material(), indices[i_domain], hits[i_domain]); break; From 4483583dddf291e6c324399511fbbccfd582e908 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 18 Jul 2025 08:46:13 +0200 Subject: [PATCH 076/373] automatically finding appropriate dimension when making regular mesh from domain (#3468) --- openmc/mesh.py | 19 +++++++++++++++--- tests/unit_tests/test_mesh_from_domain.py | 24 +++++++++++++++++++++++ 2 files changed, 40 insertions(+), 3 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index 56fe2bd1c..339702884 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -1094,7 +1094,7 @@ class RegularMesh(StructuredMesh): def from_domain( cls, domain: HasBoundingBox, - dimension: Sequence[int] = (10, 10, 10), + dimension: Sequence[int] | int = 1000, mesh_id: int | None = None, name: str = '' ): @@ -1106,8 +1106,11 @@ class RegularMesh(StructuredMesh): The object passed in will be used as a template for this mesh. The bounding box of the property of the object passed will be used to set the lower_left and upper_right and of the mesh instance - dimension : Iterable of int - The number of mesh cells in each direction (x, y, z). + dimension : Iterable of int | int + The number of mesh cells in total or number of mesh cells in each + direction (x, y, z). If a single integer is provided, the domain + will will be divided into that many mesh cells with roughly equal + lengths in each direction (cubes). mesh_id : int Unique identifier for the mesh name : str @@ -1125,6 +1128,16 @@ class RegularMesh(StructuredMesh): mesh = cls(mesh_id=mesh_id, name=name) mesh.lower_left = domain.bounding_box[0] mesh.upper_right = domain.bounding_box[1] + if isinstance(dimension, int): + cv.check_greater_than("dimension", dimension, 1, equality=True) + # If a single integer is provided, divide the domain into that many + # mesh cells with roughly equal lengths in each direction + ideal_cube_volume = domain.bounding_box.volume / dimension + ideal_cube_size = ideal_cube_volume ** (1 / 3) + dimension = [ + max(1, int(round(side / ideal_cube_size))) + for side in domain.bounding_box.width + ] mesh.dimension = dimension return mesh diff --git a/tests/unit_tests/test_mesh_from_domain.py b/tests/unit_tests/test_mesh_from_domain.py index 0e3858913..5b1173126 100644 --- a/tests/unit_tests/test_mesh_from_domain.py +++ b/tests/unit_tests/test_mesh_from_domain.py @@ -147,3 +147,27 @@ def test_reg_mesh_from_geometry(): def test_error_from_unsupported_object(): with pytest.raises(TypeError): openmc.RegularMesh.from_domain("vacuum energy") + + +def test_regularmesh_from_domain_error_from_small_dimensions(): + surface = openmc.Sphere(r=20) + cell = openmc.Cell(region=-surface) + with pytest.raises( + ValueError, match='Unable to set "dimension" to "-2" since it is less than "1"' + ): + openmc.RegularMesh.from_domain(domain=cell, dimension=-2) + + +def test_dimensions_from_domain_dimensions_from_int(): + region = openmc.model.RectangularParallelepiped( + xmin=-100, + xmax=150, + ymin=-50, + ymax=200, + zmin=300, + zmax=400, + boundary_type="vacuum", + ) + cell = openmc.Cell(region=-region) + mesh = openmc.RegularMesh.from_domain(domain=cell, dimension=1000) + assert mesh.dimension == (14, 14, 5) From 637e04a9ba9ceae8cb09eb66203e1581d465fa56 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Fri, 18 Jul 2025 02:51:30 -0500 Subject: [PATCH 077/373] Boundary info accessors (#3496) Co-authored-by: Paul Romano --- include/openmc/particle_data.h | 44 ++++++++++++++++++++++++---------- src/event.cpp | 2 +- src/geometry.cpp | 28 +++++++++++----------- src/mesh.cpp | 12 +++++----- src/particle.cpp | 12 +++++----- src/particle_data.cpp | 14 +++++------ src/plot.cpp | 28 +++++++++++----------- src/random_ray/random_ray.cpp | 2 +- src/simulation.cpp | 2 +- 9 files changed, 81 insertions(+), 63 deletions(-) diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index 8dd814a29..1c8f1215a 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -210,23 +210,41 @@ struct CacheDataMG { // Information about nearest boundary crossing //============================================================================== -struct BoundaryInfo { - double distance {INFINITY}; //!< distance to nearest boundary - int surface { - SURFACE_NONE}; //!< surface token, non-zero if boundary is surface - int coord_level; //!< coordinate level after crossing boundary - array - lattice_translation {}; //!< which way lattice indices will change - +class BoundaryInfo { +public: void reset() { - distance = INFINITY; - surface = SURFACE_NONE; - coord_level = 0; - lattice_translation = {0, 0, 0}; + distance_ = INFINITY; + surface_ = SURFACE_NONE; + coord_level_ = 0; + lattice_translation_ = {0, 0, 0}; } + double& distance() { return distance_; } + const double& distance() const { return distance_; } + + int& surface() { return surface_; } + const int& surface() const { return surface_; } + + int coord_level() const { return coord_level_; } + int& coord_level() { return coord_level_; } + + array& lattice_translation() { return lattice_translation_; } + const array& lattice_translation() const + { + return lattice_translation_; + } + // TODO: off-by-one - int surface_index() const { return std::abs(surface) - 1; } + int surface_index() const { return std::abs(surface()) - 1; } + +private: + // Data members + double distance_ {INFINITY}; //!< distance to nearest boundary + int surface_ { + SURFACE_NONE}; //!< surface token, non-zero if boundary is surface + int coord_level_ {0}; //!< coordinate level after crossing boundary + array lattice_translation_ { + 0, 0, 0}; //!< which way lattice indices will change }; /* diff --git a/src/event.cpp b/src/event.cpp index ae914c8be..aa3987504 100644 --- a/src/event.cpp +++ b/src/event.cpp @@ -114,7 +114,7 @@ void process_advance_particle_events() p.event_advance(); if (!p.alive()) continue; - if (p.collision_distance() > p.boundary().distance) { + if (p.collision_distance() > p.boundary().distance()) { simulation::surface_crossing_queue.thread_safe_append({p, buffer_idx}); } else { simulation::collision_queue.thread_safe_append({p, buffer_idx}); diff --git a/src/geometry.cpp b/src/geometry.cpp index cefe7d364..df4850891 100644 --- a/src/geometry.cpp +++ b/src/geometry.cpp @@ -310,9 +310,9 @@ void cross_lattice(GeometryState& p, const BoundaryInfo& boundary, bool verbose) } // Set the lattice indices. - coord.lattice_index()[0] += boundary.lattice_translation[0]; - coord.lattice_index()[1] += boundary.lattice_translation[1]; - coord.lattice_index()[2] += boundary.lattice_translation[2]; + coord.lattice_index()[0] += boundary.lattice_translation()[0]; + coord.lattice_index()[1] += boundary.lattice_translation()[1]; + coord.lattice_index()[2] += boundary.lattice_translation()[2]; // Set the new coordinate position. const auto& upper_coord {p.coord(p.n_coord() - 2)}; @@ -410,7 +410,7 @@ BoundaryInfo distance_to_boundary(GeometryState& p) // If the boundary on this coordinate level is coincident with a boundary on // a higher level then we need to make sure that the higher level boundary // is selected. This logic must consider floating point precision. - double& d = info.distance; + double& d = info.distance(); if (d_surf < d_lat - FP_COINCIDENT) { if (d == INFINITY || (d - d_surf) / d >= FP_REL_PRECISION) { // Update closest distance @@ -421,29 +421,29 @@ BoundaryInfo distance_to_boundary(GeometryState& p) // have to explicitly check which half-space the particle would be // traveling into if the surface is crossed if (c.is_simple() || d == INFTY) { - info.surface = level_surf_cross; + info.surface() = level_surf_cross; } else { Position r_hit = r + d_surf * u; Surface& surf {*model::surfaces[std::abs(level_surf_cross) - 1]}; Direction norm = surf.normal(r_hit); if (u.dot(norm) > 0) { - info.surface = std::abs(level_surf_cross); + info.surface() = std::abs(level_surf_cross); } else { - info.surface = -std::abs(level_surf_cross); + info.surface() = -std::abs(level_surf_cross); } } - info.lattice_translation[0] = 0; - info.lattice_translation[1] = 0; - info.lattice_translation[2] = 0; - info.coord_level = i + 1; + info.lattice_translation()[0] = 0; + info.lattice_translation()[1] = 0; + info.lattice_translation()[2] = 0; + info.coord_level() = i + 1; } } else { if (d == INFINITY || (d - d_lat) / d >= FP_REL_PRECISION) { d = d_lat; - info.surface = SURFACE_NONE; - info.lattice_translation = level_lat_trans; - info.coord_level = i + 1; + info.surface() = SURFACE_NONE; + info.lattice_translation() = level_lat_trans; + info.coord_level() = i + 1; } } } diff --git a/src/mesh.cpp b/src/mesh.cpp index 1b2c71eb2..9147efb95 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -385,7 +385,7 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, BoundaryInfo boundary = distance_to_boundary(p); // Advance particle forward - double distance = std::min(boundary.distance, max_distance); + double distance = std::min(boundary.distance(), max_distance); p.move_distance(distance); // Determine what mesh elements were crossed by particle @@ -416,12 +416,12 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, p.n_coord_last() = p.n_coord(); // Set surface that particle is on and adjust coordinate levels - p.surface() = boundary.surface; - p.n_coord() = boundary.coord_level; + p.surface() = boundary.surface(); + p.n_coord() = boundary.coord_level(); - if (boundary.lattice_translation[0] != 0 || - boundary.lattice_translation[1] != 0 || - boundary.lattice_translation[2] != 0) { + if (boundary.lattice_translation()[0] != 0 || + boundary.lattice_translation()[1] != 0 || + boundary.lattice_translation()[2] != 0) { // Particle crosses lattice boundary cross_lattice(p, boundary); } else { diff --git a/src/particle.cpp b/src/particle.cpp index 4758cded5..f9044b2d7 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -242,7 +242,7 @@ void Particle::event_advance() } // Select smaller of the two distances - double distance = std::min(boundary().distance, collision_distance()); + double distance = std::min(boundary().distance(), collision_distance()); // Advance particle in space and time // Short-term solution until the surface source is revised and we can use @@ -298,12 +298,12 @@ void Particle::event_cross_surface() n_coord_last() = n_coord(); // Set surface that particle is on and adjust coordinate levels - surface() = boundary().surface; - n_coord() = boundary().coord_level; + surface() = boundary().surface(); + n_coord() = boundary().coord_level(); - if (boundary().lattice_translation[0] != 0 || - boundary().lattice_translation[1] != 0 || - boundary().lattice_translation[2] != 0) { + if (boundary().lattice_translation()[0] != 0 || + boundary().lattice_translation()[1] != 0 || + boundary().lattice_translation()[2] != 0) { // Particle crosses lattice boundary bool verbose = settings::verbosity >= 10 || trace(); diff --git a/src/particle_data.cpp b/src/particle_data.cpp index aff2b68ba..370ca12e4 100644 --- a/src/particle_data.cpp +++ b/src/particle_data.cpp @@ -65,22 +65,22 @@ void GeometryState::advance_to_boundary_from_void() for (auto c_i : root_universe->cells_) { auto dist = model::cells.at(c_i)->distance(root_coord.r(), root_coord.u(), 0, this); - if (dist.first < boundary().distance) { - boundary().distance = dist.first; - boundary().surface = dist.second; + if (dist.first < boundary().distance()) { + boundary().distance() = dist.first; + boundary().surface() = dist.second; } } // if no intersection or near-infinite intersection, reset // boundary information - if (boundary().distance > 1e300) { - boundary().distance = INFTY; - boundary().surface = SURFACE_NONE; + if (boundary().distance() > 1e300) { + boundary().distance() = INFTY; + boundary().surface() = SURFACE_NONE; return; } // move the particle up to (and just past) the boundary - move_distance(boundary().distance + TINY_BIT); + move_distance(boundary().distance() + TINY_BIT); } void GeometryState::move_distance(double length) diff --git a/src/plot.cpp b/src/plot.cpp index db10c7600..2cadc48ce 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -1634,7 +1634,7 @@ void Ray::trace() break; // if there is no intersection with the model, we're done - if (boundary().surface == SURFACE_NONE) + if (boundary().surface() == SURFACE_NONE) return; event_counter_++; @@ -1646,10 +1646,10 @@ void Ray::trace() // Call the specialized logic for this type of ray. This is for the // intersection for the first intersection if we had one. - if (boundary().surface != SURFACE_NONE) { + if (boundary().surface() != SURFACE_NONE) { // set the geometry state's surface attribute to be used for // surface normal computation - surface() = boundary().surface; + surface() = boundary().surface(); on_intersection(); if (stop_) return; @@ -1674,37 +1674,37 @@ void Ray::trace() // if we hit the edge of the model, so stop // the particle in that case. Also, just exit // if a negative distance was somehow computed. - if (boundary().distance == INFTY || boundary().distance == INFINITY || - boundary().distance < 0) { + if (boundary().distance() == INFTY || boundary().distance() == INFINITY || + boundary().distance() < 0) { return; } // See below comment where call_on_intersection is checked in an // if statement for an explanation of this. bool call_on_intersection {true}; - if (boundary().distance < 10 * TINY_BIT) { + if (boundary().distance() < 10 * TINY_BIT) { call_on_intersection = false; } // DAGMC surfaces expect us to go a little bit further than the advance // distance to properly check cell inclusion. - boundary().distance += TINY_BIT; + boundary().distance() += TINY_BIT; // Advance particle, prepare for next intersection for (int lev = 0; lev < n_coord(); ++lev) { - coord(lev).r() += boundary().distance * coord(lev).u(); + coord(lev).r() += boundary().distance() * coord(lev).u(); } - surface() = boundary().surface; + surface() = boundary().surface(); n_coord_last() = n_coord(); - n_coord() = boundary().coord_level; - if (boundary().lattice_translation[0] != 0 || - boundary().lattice_translation[1] != 0 || - boundary().lattice_translation[2] != 0) { + n_coord() = boundary().coord_level(); + if (boundary().lattice_translation()[0] != 0 || + boundary().lattice_translation()[1] != 0 || + boundary().lattice_translation()[2] != 0) { cross_lattice(*this, boundary(), settings::verbosity >= 10); } // Record how far the ray has traveled - traversal_distance_ += boundary().distance; + traversal_distance_ += boundary().distance(); inside_cell = neighbor_list_find_cell(*this, settings::verbosity >= 10); // Call the specialized logic for this type of ray. Note that we do not diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 2eca5b0ab..27f674c42 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -281,7 +281,7 @@ void RandomRay::event_advance_ray() { // Find the distance to the nearest boundary boundary() = distance_to_boundary(*this); - double distance = boundary().distance; + double distance = boundary().distance(); if (distance < 0.0) { mark_as_lost("Negative transport distance detected for particle " + diff --git a/src/simulation.cpp b/src/simulation.cpp index d9a4fd131..b9986f473 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -790,7 +790,7 @@ void transport_history_based_single_particle(Particle& p) p.event_advance(); } if (p.alive()) { - if (p.collision_distance() > p.boundary().distance) { + if (p.collision_distance() > p.boundary().distance()) { p.event_cross_surface(); } else if (p.alive()) { p.event_collide(); From 659e43af7de9030ef3fbfef32f0992c39a00820d Mon Sep 17 00:00:00 2001 From: Joffrey Dorville <54550047+JoffreyDorville@users.noreply.github.com> Date: Fri, 18 Jul 2025 03:47:08 -0500 Subject: [PATCH 078/373] Enabling MCPL source files to be read when using surf_source_read (#3472) Co-authored-by: Paul Romano --- include/openmc/source.h | 2 +- src/source.cpp | 55 ++++----- ..._true_read.dat => inputs_true_read_h5.dat} | 0 .../surface_source/inputs_true_read_mcpl.dat | 33 +++++ ...rue_write.dat => inputs_true_write_h5.dat} | 0 .../surface_source/inputs_true_write_mcpl.dat | 40 ++++++ .../surface_source/surface_source_true.h5 | Bin 106144 -> 106144 bytes .../surface_source/surface_source_true.mcpl | Bin 0 -> 36071 bytes tests/regression_tests/surface_source/test.py | 116 +++++++++++++----- 9 files changed, 187 insertions(+), 59 deletions(-) rename tests/regression_tests/surface_source/{inputs_true_read.dat => inputs_true_read_h5.dat} (100%) create mode 100644 tests/regression_tests/surface_source/inputs_true_read_mcpl.dat rename tests/regression_tests/surface_source/{inputs_true_write.dat => inputs_true_write_h5.dat} (100%) create mode 100644 tests/regression_tests/surface_source/inputs_true_write_mcpl.dat create mode 100644 tests/regression_tests/surface_source/surface_source_true.mcpl diff --git a/include/openmc/source.h b/include/openmc/source.h index d58195f10..1fbd31904 100644 --- a/include/openmc/source.h +++ b/include/openmc/source.h @@ -173,7 +173,7 @@ protected: SourceSite sample(uint64_t* seed) const override; private: - vector sites_; //!< Source sites from a file + vector sites_; //!< Source sites }; //============================================================================== diff --git a/src/source.cpp b/src/source.cpp index ae3daa404..12323f7bd 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -417,11 +417,7 @@ SourceSite IndependentSource::sample(uint64_t* seed) const FileSource::FileSource(pugi::xml_node node) : Source(node) { auto path = get_node_value(node, "file", false, true); - if (ends_with(path, ".mcpl") || ends_with(path, ".mcpl.gz")) { - sites_ = mcpl_source_sites(path); - } else { - this->load_sites_from_file(path); - } + load_sites_from_file(path); } FileSource::FileSource(const std::string& path) @@ -431,30 +427,33 @@ FileSource::FileSource(const std::string& path) void FileSource::load_sites_from_file(const std::string& path) { - // Check if source file exists - if (!file_exists(path)) { - fatal_error(fmt::format("Source file '{}' does not exist.", path)); + // If MCPL file, use the dedicated file reader + if (ends_with(path, ".mcpl") || ends_with(path, ".mcpl.gz")) { + sites_ = mcpl_source_sites(path); + } else { + // Check if source file exists + if (!file_exists(path)) { + fatal_error(fmt::format("Source file '{}' does not exist.", path)); + } + + write_message(6, "Reading source file from {}...", path); + + // Open the binary file + hid_t file_id = file_open(path, 'r', true); + + // Check to make sure this is a source file + std::string filetype; + read_attribute(file_id, "filetype", filetype); + if (filetype != "source" && filetype != "statepoint") { + fatal_error("Specified starting source file not a source file type."); + } + + // Read in the source particles + read_source_bank(file_id, sites_, false); + + // Close file + file_close(file_id); } - - // Read the source from a binary file instead of sampling from some - // assumed source distribution - write_message(6, "Reading source file from {}...", path); - - // Open the binary file - hid_t file_id = file_open(path, 'r', true); - - // Check to make sure this is a source file - std::string filetype; - read_attribute(file_id, "filetype", filetype); - if (filetype != "source" && filetype != "statepoint") { - fatal_error("Specified starting source file not a source file type."); - } - - // Read in the source particles - read_source_bank(file_id, sites_, false); - - // Close file - file_close(file_id); } SourceSite FileSource::sample(uint64_t* seed) const diff --git a/tests/regression_tests/surface_source/inputs_true_read.dat b/tests/regression_tests/surface_source/inputs_true_read_h5.dat similarity index 100% rename from tests/regression_tests/surface_source/inputs_true_read.dat rename to tests/regression_tests/surface_source/inputs_true_read_h5.dat diff --git a/tests/regression_tests/surface_source/inputs_true_read_mcpl.dat b/tests/regression_tests/surface_source/inputs_true_read_mcpl.dat new file mode 100644 index 000000000..b8d8c575a --- /dev/null +++ b/tests/regression_tests/surface_source/inputs_true_read_mcpl.dat @@ -0,0 +1,33 @@ + + + + + + + + + + + + + + + + fixed source + 1000 + 10 + + surface_source_true.mcpl + + 1 + + + + 3 + + + 1 + flux + + + diff --git a/tests/regression_tests/surface_source/inputs_true_write.dat b/tests/regression_tests/surface_source/inputs_true_write_h5.dat similarity index 100% rename from tests/regression_tests/surface_source/inputs_true_write.dat rename to tests/regression_tests/surface_source/inputs_true_write_h5.dat diff --git a/tests/regression_tests/surface_source/inputs_true_write_mcpl.dat b/tests/regression_tests/surface_source/inputs_true_write_mcpl.dat new file mode 100644 index 000000000..c55223324 --- /dev/null +++ b/tests/regression_tests/surface_source/inputs_true_write_mcpl.dat @@ -0,0 +1,40 @@ + + + + + + + + + + + + + + + + fixed source + 1000 + 10 + + + 0 0 0 + + + + 1 + true + 1000 + + 1 + + + + 3 + + + 1 + flux + + + diff --git a/tests/regression_tests/surface_source/surface_source_true.h5 b/tests/regression_tests/surface_source/surface_source_true.h5 index f2055d09dc3b668cc2fe85057cd999779788e9d7..d056d7328405bedf704f8690fd3b8056ec8aa101 100644 GIT binary patch delta 11203 zcmY*fcU;%i_kIr-ZqZaQ2ROl8IKdpKsgM&j1y|t4368{E;KU6_y^0geQd){FEGwu? zXsVToWlC0RQ=8E6_k2IkdH?a_uk(8DxzD}#+@C4pn; zP{A?@ncD9!TjItMu4qZgNSbA~T$n(!k|oKLXqMZu>`|JPEx9m@=HIs5ol3KcCFKig z{$q=y4t|#0T}kv`TXN^ntZGT=2Acoba(V&HYL-M~(7b0$*kYR1EeXw{X*p7|lx7Vu 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tests.regression_tests import config +def mcpl_to_array(filepath): + import mcpl + + source = [] + with mcpl.MCPLFile(filepath) as f: + for p in f.particles: + source.append( + [ + *tuple(p.position), + *tuple(p.direction), + 1.0e6 * p.ekin, + 1.0e-3 * p.time, + p.weight, + p.pdgcode, + ] + ) + return np.sort(np.array(source), axis=0) + + def assert_structured_arrays_close(arr1, arr2, rtol=1e-5, atol=1e-8): assert arr1.dtype == arr2.dtype @@ -24,8 +43,7 @@ def assert_structured_arrays_close(arr1, arr2, rtol=1e-5, atol=1e-8): @pytest.fixture def model(request): openmc.reset_auto_ids() - marker = request.node.get_closest_marker("surf_source_op") - surf_source_op = marker.args[0] + operation, file_format = request.node.get_closest_marker("params").args openmc_model = openmc.model.Model() @@ -54,15 +72,19 @@ def model(request): openmc_model.settings.batches = 10 openmc_model.settings.seed = 1 - if surf_source_op == 'write': + if operation == 'write': point = openmc.stats.Point((0, 0, 0)) pt_src = openmc.IndependentSource(space=point) openmc_model.settings.source = pt_src - openmc_model.settings.surf_source_write = {'surface_ids': [1], - 'max_particles': 1000} - elif surf_source_op == 'read': - openmc_model.settings.surf_source_read = {'path': 'surface_source_true.h5'} + surf_source_write_settings = {'surface_ids': [1], + 'max_particles': 1000} + if file_format == "mcpl": + surf_source_write_settings["mcpl"] = True + + openmc_model.settings.surf_source_write = surf_source_write_settings + elif operation == 'read': + openmc_model.settings.surf_source_read = {'path': f"surface_source_true.{file_format}"} # Tallies tal = openmc.Tally() @@ -75,22 +97,30 @@ def model(request): class SurfaceSourceTestHarness(PyAPITestHarness): + def __init__(self, statepoint_name, model=None, inputs_true=None, file_format="h5"): + super().__init__(statepoint_name, model, inputs_true) + self.file_format = file_format + def _test_output_created(self): - """Make sure surface_source.h5 has also been created.""" + """Make sure the surface_source file has also been created.""" super()._test_output_created() - # Check if 'surface_source.h5' has been created. if self._model.settings.surf_source_write: - assert os.path.exists('surface_source.h5'), \ + assert os.path.exists(f"surface_source.{self.file_format}"), \ 'Surface source file does not exist.' def _compare_output(self): """Make sure the current surface_source.h5 agree with the reference.""" if self._model.settings.surf_source_write: - with h5py.File("surface_source_true.h5", 'r') as f: - source_true = np.sort(f['source_bank'][()]) - with h5py.File("surface_source.h5", 'r') as f: - source_test = np.sort(f['source_bank'][()]) - assert_structured_arrays_close(source_true, source_test, atol=1e-07) + if self.file_format == "h5": + with h5py.File("surface_source_true.h5", 'r') as f: + source_true = np.sort(f['source_bank'][()]) + with h5py.File("surface_source.h5", 'r') as f: + source_test = np.sort(f['source_bank'][()]) + assert_structured_arrays_close(source_true, source_test, atol=1e-07) + elif self.file_format == "mcpl": + source_true = mcpl_to_array("surface_source_true.mcpl") + source_test = mcpl_to_array("surface_source.mcpl") + np.testing.assert_allclose(source_true, source_test, rtol=1e-5, atol=1e-7) def execute_test(self): """Build input XMLs, run OpenMC, check output and results.""" @@ -111,30 +141,56 @@ class SurfaceSourceTestHarness(PyAPITestHarness): def _overwrite_results(self): """Overwrite the results_true with the results_test.""" shutil.copyfile('results_test.dat', 'results_true.dat') - if os.path.exists('surface_source.h5'): - shutil.copyfile('surface_source.h5', 'surface_source_true.h5') + if os.path.exists(f"surface_source.{self.file_format}"): + shutil.copyfile(f"surface_source.{self.file_format}", f"surface_source_true.{self.file_format}") def _cleanup(self): """Delete statepoints, tally, and test files.""" super()._cleanup() - fs = 'surface_source.h5' + fs = f"surface_source.{self.file_format}" if os.path.exists(fs): os.remove(fs) -@pytest.mark.surf_source_op('write') -def test_surface_source_write(model, monkeypatch): - # Test result is based on 1 MPI process - monkeypatch.setitem(config, "mpi_np", "1") - harness = SurfaceSourceTestHarness('statepoint.10.h5', - model, - 'inputs_true_write.dat') +@pytest.mark.params('write', 'h5') +def test_surface_source_write(model, monkeypatch, request): + monkeypatch.setitem(config, "mpi_np", "1") # Results generated with 1 MPI process + operation, file_format = request.node.get_closest_marker("params").args + harness = SurfaceSourceTestHarness( + "statepoint.10.h5", model, f"inputs_true_{operation}_{file_format}.dat", + file_format=file_format + ) harness.main() -@pytest.mark.surf_source_op('read') -def test_surface_source_read(model): - harness = SurfaceSourceTestHarness('statepoint.10.h5', - model, - 'inputs_true_read.dat') +@pytest.mark.params('read', 'h5') +def test_surface_source_read(model, request): + operation, file_format = request.node.get_closest_marker("params").args + harness = SurfaceSourceTestHarness( + "statepoint.10.h5", model, f"inputs_true_{operation}_{file_format}.dat", + file_format=file_format + ) + harness.main() + + +@pytest.mark.skipif(shutil.which("mcpl-config") is None, reason="MCPL is not available.") +@pytest.mark.params('write', 'mcpl') +def test_surface_source_write_mcpl(model, monkeypatch, request): + monkeypatch.setitem(config, "mpi_np", "1") # Results generated with 1 MPI process + operation, file_format = request.node.get_closest_marker("params").args + harness = SurfaceSourceTestHarness( + "statepoint.10.h5", model, f"inputs_true_{operation}_{file_format}.dat", + file_format=file_format + ) + harness.main() + + +@pytest.mark.skipif(shutil.which("mcpl-config") is None, reason="MCPL is not available.") +@pytest.mark.params('read', 'mcpl') +def test_surface_source_read_mcpl(model, request): + operation, file_format = request.node.get_closest_marker("params").args + harness = SurfaceSourceTestHarness( + "statepoint.10.h5", model, f"inputs_true_{operation}_{file_format}.dat", + file_format=file_format + ) harness.main() From 8be65513b77c08e79e1dc5f4ef921d411ff990a9 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 18 Jul 2025 16:37:57 +0200 Subject: [PATCH 079/373] Adding material depletion function (#3420) Co-authored-by: Jon Shimwell Co-authored-by: Micah Gale Co-authored-by: Paul Romano --- openmc/deplete/independent_operator.py | 2 +- openmc/material.py | 174 +++++++++++++++++++++++++ tests/unit_tests/test_material.py | 43 ++++++ tests/unit_tests/test_materials.py | 63 +++++++++ 4 files changed, 281 insertions(+), 1 deletion(-) create mode 100644 tests/unit_tests/test_materials.py diff --git a/openmc/deplete/independent_operator.py b/openmc/deplete/independent_operator.py index 3eb50b05e..c192907cf 100644 --- a/openmc/deplete/independent_operator.py +++ b/openmc/deplete/independent_operator.py @@ -273,7 +273,7 @@ class IndependentOperator(OpenMCOperator): Returns ------- nuclides : set of str - Set of nuclide names that have cross secton data + Set of nuclide names that have cross section data """ return set(cross_sections[0].nuclides) diff --git a/openmc/material.py b/openmc/material.py index c6765178e..cec74af62 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -6,6 +6,8 @@ from numbers import Real from pathlib import Path import re import sys +import tempfile +from typing import Sequence, Dict import warnings import lxml.etree as ET @@ -1717,6 +1719,67 @@ class Material(IDManagerMixin): return mat + def deplete( + self, + multigroup_flux: Sequence[float], + energy_group_structure: Sequence[float] | str, + timesteps: Sequence[float] | Sequence[tuple[float, str]], + source_rates: float | Sequence[float], + timestep_units: str = 's', + chain_file: cv.PathLike | "openmc.deplete.Chain" | None = None, + reactions: Sequence[str] | None = None, + ) -> list[openmc.Material]: + """Depletes that material, evolving the nuclide densities + + .. versionadded:: 0.15.3 + + Parameters + ---------- + multigroup_flux: Sequence[float] + Energy-dependent multigroup flux values, where each sublist corresponds + to a specific material. Will be normalized so that it sums to 1. + energy_group_structure : Sequence[float] | str + Energy group boundaries in [eV] or the name of the group structure. + timesteps : iterable of float or iterable of tuple + Array of timesteps. Note that values are not cumulative. The units are + specified by the `timestep_units` argument when `timesteps` is an + iterable of float. Alternatively, units can be specified for each step + by passing an iterable of (value, unit) tuples. + source_rates : float or iterable of float, optional + Source rate in [neutron/sec] or neutron flux in [neutron/s-cm^2] for + each interval in :attr:`timesteps` + timestep_units : {'s', 'min', 'h', 'd', 'a', 'MWd/kg'} + Units for values specified in the `timesteps` argument. 's' means + seconds, 'min' means minutes, 'h' means hours, 'a' means Julian years + and 'MWd/kg' indicates that the values are given in burnup (MW-d of + energy deposited per kilogram of initial heavy metal). + chain_file : PathLike or Chain + Path to the depletion chain XML file or instance of openmc.deplete.Chain. + Defaults to ``openmc.config['chain_file']``. + reactions : list of str, optional + Reactions to get cross sections for. If not specified, all neutron + reactions listed in the depletion chain file are used. + + Returns + ------- + list of openmc.Material, one for each timestep + + """ + + materials = openmc.Materials([self]) + + depleted_materials_dict = materials.deplete( + multigroup_fluxes=[multigroup_flux], + energy_group_structures=[energy_group_structure], + timesteps=timesteps, + source_rates=source_rates, + timestep_units=timestep_units, + chain_file=chain_file, + reactions=reactions, + ) + + return depleted_materials_dict[self.id] + def mean_free_path(self, energy: float) -> float: """Calculate the mean free path of neutrons in the material at a given @@ -1947,3 +2010,114 @@ class Materials(cv.CheckedList): root = tree.getroot() return cls.from_xml_element(root) + + + def deplete( + self, + multigroup_fluxes: Sequence[Sequence[float]], + energy_group_structures: Sequence[Sequence[float] | str], + timesteps: Sequence[float] | Sequence[tuple[float, str]], + source_rates: float | Sequence[float], + timestep_units: str = 's', + chain_file: cv.PathLike | "openmc.deplete.Chain" | None = None, + reactions: Sequence[str] | None = None, + ) -> Dict[int, list[openmc.Material]]: + """Depletes that material, evolving the nuclide densities + + .. versionadded:: 0.15.3 + + Parameters + ---------- + multigroup_fluxes: Sequence[Sequence[float]] + Energy-dependent multigroup flux values, where each sublist corresponds + to a specific material. Will be normalized so that it sums to 1. + energy_group_structures': Sequence[Sequence[float] | str] + Energy group boundaries in [eV] or the name of the group structure. + timesteps : iterable of float or iterable of tuple + Array of timesteps. Note that values are not cumulative. The units are + specified by the `timestep_units` argument when `timesteps` is an + iterable of float. Alternatively, units can be specified for each step + by passing an iterable of (value, unit) tuples. + source_rates : float or iterable of float, optional + Source rate in [neutron/sec] or neutron flux in [neutron/s-cm^2] for + each interval in :attr:`timesteps` + timestep_units : {'s', 'min', 'h', 'd', 'a', 'MWd/kg'} + Units for values specified in the `timesteps` argument. 's' means + seconds, 'min' means minutes, 'h' means hours, 'a' means Julian years + and 'MWd/kg' indicates that the values are given in burnup (MW-d of + energy deposited per kilogram of initial heavy metal). + chain_file : PathLike or Chain + Path to the depletion chain XML file or instance of openmc.deplete.Chain. + Defaults to ``openmc.config['chain_file']``. + reactions : list of str, optional + Reactions to get cross sections for. If not specified, all neutron + reactions listed in the depletion chain file are used. + + Returns + ------- + list of openmc.Material, one for each timestep + + """ + + import openmc.deplete + from .deplete.chain import _get_chain + + # setting all materials to be depletable + for mat in self: + mat.depletable = True + + chain = _get_chain(chain_file) + + # Create MicroXS objects for all materials + micros = [] + fluxes = [] + + with openmc.lib.TemporarySession(): + for material, flux, energy in zip( + self, multigroup_fluxes, energy_group_structures + ): + temperature = material.temperature or 293.6 + micro_xs = openmc.deplete.MicroXS.from_multigroup_flux( + energies=energy, + multigroup_flux=flux, + chain_file=chain, + temperature=temperature, + reactions=reactions, + ) + micros.append(micro_xs) + fluxes.append(material.volume) + + # Create a single operator for all materials + operator = openmc.deplete.IndependentOperator( + materials=self, + fluxes=fluxes, + micros=micros, + normalization_mode="source-rate", + chain_file=chain, + ) + + integrator = openmc.deplete.PredictorIntegrator( + operator=operator, + timesteps=timesteps, + source_rates=source_rates, + timestep_units=timestep_units, + ) + + with tempfile.TemporaryDirectory() as tmpdir: + # Run integrator + results_path = Path(tmpdir) / "depletion_results.h5" + integrator.integrate(path=results_path) + + # Load depletion results + results = openmc.deplete.Results(results_path) + + # For each material, get activated composition at each timestep + all_depleted_materials = { + material.id: [ + result.get_material(str(material.id)) + for result in results + ] + for material in self + } + + return all_depleted_materials diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index db5f4ce32..eae814a75 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -3,8 +3,11 @@ from pathlib import Path import pytest +import numpy as np + import openmc from openmc.data import decay_photon_energy +from openmc.deplete import Chain import openmc.examples import openmc.model import openmc.stats @@ -712,6 +715,46 @@ def test_avoid_subnormal(run_in_tmpdir): assert mats[0].get_nuclide_atom_densities()['H2'] == 0.0 +def test_material_deplete(): + pristine_material = openmc.Material() + pristine_material.add_nuclide("Ni58", 1.0) + pristine_material.set_density("g/cm3", 7.87) + pristine_material.depletable = True + pristine_material.temperature = 293.6 + pristine_material.volume = 1. + + mg_flux = [0.5e11] * 42 + + chain = Chain.from_xml( + Path(__file__).parents[1] / "chain_ni.xml" + ) + + depleted_material = pristine_material.deplete( + multigroup_flux=mg_flux, + energy_group_structure="VITAMIN-J-42", + timesteps=[10, 70.86], + source_rates=[1e19, 0.0], + timestep_units="d", + chain_file=chain, + ) + + for material in depleted_material: + assert isinstance(material, openmc.Material) + assert len(material.get_nuclides()) > len(pristine_material.get_nuclides()) + + Co58_mat_1_step_0 = depleted_material[0].get_nuclide_atom_densities("Co58")["Co58"] + Co58_mat_1_step_1 = depleted_material[1].get_nuclide_atom_densities("Co58")["Co58"] + Co58_mat_1_step_2 = depleted_material[2].get_nuclide_atom_densities("Co58")["Co58"] + + assert Co58_mat_1_step_0 == 0.0 + + # Check that Co58 is produced in the first step + assert Co58_mat_1_step_1 > 0.0 + + # Check that Co58 is halved in the second step which is one halflife later + assert np.allclose(Co58_mat_1_step_1 * 0.5, Co58_mat_1_step_2) + + def test_mean_free_path(): mat1 = openmc.Material() diff --git a/tests/unit_tests/test_materials.py b/tests/unit_tests/test_materials.py new file mode 100644 index 000000000..6c8c59fc9 --- /dev/null +++ b/tests/unit_tests/test_materials.py @@ -0,0 +1,63 @@ +from pathlib import Path + +import openmc +from openmc.deplete import Chain + + +def test_materials_deplete(): + pristine_material_1 = openmc.Material() + pristine_material_1.add_nuclide("Ni58", 1.) + pristine_material_1.set_density("g/cm3", 7.87) + pristine_material_1.depletable = True + pristine_material_1.temperature = 293.6 + pristine_material_1.volume = 1. + + pristine_material_2 = openmc.Material() + pristine_material_2.add_nuclide("Ni60", 1.) + pristine_material_2.set_density("g/cm3", 7.87) + pristine_material_2.depletable = True + pristine_material_2.temperature = 293.6 + pristine_material_2.volume = 1. + + pristine_materials = openmc.Materials([pristine_material_1, pristine_material_2]) + + mg_flux = [0.5e11] * 42 + + chain = Chain.from_xml( + Path(__file__).parents[1] / "chain_ni.xml" + ) + + depleted_material = pristine_materials.deplete( + multigroup_fluxes=[mg_flux, mg_flux], + energy_group_structures=["VITAMIN-J-42", "VITAMIN-J-42"], + timesteps=[100, 100], + source_rates=[1e19, 0.0], + timestep_units="d", + chain_file=chain, + ) + + assert list(depleted_material.keys()) == [pristine_material_1.id, pristine_material_2.id] + for mat_id, materials in depleted_material.items(): + for material in materials: + assert isinstance(material, openmc.Material) + assert len(material.get_nuclides()) > 1 + assert mat_id == material.id + + mats = depleted_material[pristine_material_1.id] + Co58_mat_1_step_0 = mats[0].get_nuclide_atom_densities("Co58")["Co58"] + Co58_mat_1_step_1 = mats[1].get_nuclide_atom_densities("Co58")["Co58"] + Co58_mat_1_step_2 = mats[2].get_nuclide_atom_densities("Co58")["Co58"] + + assert Co58_mat_1_step_0 == 0.0 + # Co58 is the main activation product of Ni58 in the first irradiation step. + # It then decays in the second cooling step (flux = 0) + assert Co58_mat_1_step_1 > 0.0 and Co58_mat_1_step_1 > Co58_mat_1_step_2 + + Ni59_mat_1_step_0 = mats[0].get_nuclide_atom_densities("Ni59")["Ni59"] + Ni59_mat_1_step_1 = mats[1].get_nuclide_atom_densities("Ni59")["Ni59"] + Ni59_mat_1_step_2 = mats[2].get_nuclide_atom_densities("Ni59")["Ni59"] + + assert Ni59_mat_1_step_0 == 0.0 + # Ni59 is one of the main activation product of Ni60 in the first irradiation + # step. It then decays in the second cooling step (flux = 0) + assert Ni59_mat_1_step_1 > 0.0 and Ni59_mat_1_step_1 > Ni59_mat_1_step_2 From a649d7bc69c47d5f04dbca50b106b605598ffcf7 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 18 Jul 2025 18:23:02 +0200 Subject: [PATCH 080/373] Avoid adding ParentNuclideFilter twice when calling prepare_tallies (#3506) Co-authored-by: Paul Romano --- openmc/deplete/d1s.py | 4 ++-- tests/unit_tests/test_d1s.py | 5 +++++ 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/openmc/deplete/d1s.py b/openmc/deplete/d1s.py index e9f8bfe79..311bc2d69 100644 --- a/openmc/deplete/d1s.py +++ b/openmc/deplete/d1s.py @@ -243,7 +243,7 @@ def prepare_tallies( for f in tally.filters: if isinstance(f, openmc.ParticleFilter): if list(f.bins) == ['photon']: - tally.filters.append(filter) + if not tally.contains_filter(openmc.ParentNuclideFilter): + tally.filters.append(filter) break - return nuclides diff --git a/tests/unit_tests/test_d1s.py b/tests/unit_tests/test_d1s.py index 115759489..9410f2da2 100644 --- a/tests/unit_tests/test_d1s.py +++ b/tests/unit_tests/test_d1s.py @@ -84,6 +84,11 @@ def test_prepare_tallies(model): assert tally.contains_filter(openmc.ParentNuclideFilter) assert sorted(tally.filters[-1].bins) == sorted(radionuclides) + assert len(tally.filters) == 2 + # calling prepare_tallies twice should not add another ParentNuclideFilter + d1s.prepare_tallies(model, chain_file=CHAIN_PATH) + assert len(tally.filters) == 2 + def test_apply_time_correction(run_in_tmpdir): # Make simple sphere model with elemental Ni From 9d9dcc26c5a6f7b8e06335cfe7a88d296db48710 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Mon, 21 Jul 2025 23:10:08 -0500 Subject: [PATCH 081/373] Update DAGMC and libMesh precompiler definitions (#3510) --- CMakeLists.txt | 6 ++-- include/openmc/dagmc.h | 4 +-- include/openmc/mesh.h | 10 +++--- include/openmc/particle_data.h | 6 ++-- include/openmc/universe.h | 2 +- src/cell.cpp | 2 +- src/dagmc.cpp | 32 +++++++++---------- src/finalize.cpp | 2 +- src/initialize.cpp | 4 +-- src/mesh.cpp | 22 ++++++------- src/output.cpp | 6 ++-- src/particle.cpp | 10 +++--- src/state_point.cpp | 2 +- src/tallies/tally.cpp | 2 +- tests/regression_tests/dagmc/external/test.py | 2 +- tests/regression_tests/external_moab/test.py | 2 +- 16 files changed, 57 insertions(+), 57 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 2b863eb08..474451c8a 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -503,11 +503,11 @@ else() endif() if(OPENMC_USE_DAGMC) - target_compile_definitions(libopenmc PRIVATE DAGMC) + target_compile_definitions(libopenmc PRIVATE OPENMC_DAGMC_ENABLED) target_link_libraries(libopenmc dagmc-shared) if(OPENMC_USE_UWUW) - target_compile_definitions(libopenmc PRIVATE OPENMC_UWUW) + target_compile_definitions(libopenmc PRIVATE OPENMC_UWUW_ENABLED) target_link_libraries(libopenmc uwuw-shared) endif() elseif(OPENMC_USE_UWUW) @@ -516,7 +516,7 @@ elseif(OPENMC_USE_UWUW) endif() if(OPENMC_USE_LIBMESH) - target_compile_definitions(libopenmc PRIVATE LIBMESH) + target_compile_definitions(libopenmc PRIVATE OPENMC_LIBMESH_ENABLED) target_link_libraries(libopenmc PkgConfig::LIBMESH) endif() diff --git a/include/openmc/dagmc.h b/include/openmc/dagmc.h index 82ef1b644..0e27402a1 100644 --- a/include/openmc/dagmc.h +++ b/include/openmc/dagmc.h @@ -20,7 +20,7 @@ void check_dagmc_root_univ(); } // namespace openmc -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED #include "DagMC.hpp" #include "dagmcmetadata.hpp" @@ -216,6 +216,6 @@ int32_t next_cell(int32_t surf, int32_t curr_cell, int32_t univ); } // namespace openmc -#endif // DAGMC +#endif // OPENMC_DAGMC_ENABLED #endif // OPENMC_DAGMC_H diff --git a/include/openmc/mesh.h b/include/openmc/mesh.h index 5a727c2b6..c15e25697 100644 --- a/include/openmc/mesh.h +++ b/include/openmc/mesh.h @@ -19,14 +19,14 @@ #include "openmc/vector.h" #include "openmc/xml_interface.h" -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED #include "moab/AdaptiveKDTree.hpp" #include "moab/Core.hpp" #include "moab/GeomUtil.hpp" #include "moab/Matrix3.hpp" #endif -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED #include "libmesh/bounding_box.h" #include "libmesh/dof_map.h" #include "libmesh/elem.h" @@ -61,7 +61,7 @@ extern vector> meshes; } // namespace model -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED namespace settings { // used when creating new libMesh::MeshBase instances extern unique_ptr libmesh_init; @@ -768,7 +768,7 @@ private: virtual void initialize() = 0; }; -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED class MOABMesh : public UnstructuredMesh { public: @@ -938,7 +938,7 @@ private: #endif -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED class LibMesh : public UnstructuredMesh { public: diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index 1c8f1215a..ec393845f 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -8,7 +8,7 @@ #include "openmc/tallies/filter_match.h" #include "openmc/vector.h" -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED #include "DagMC.hpp" #endif @@ -372,7 +372,7 @@ public: // Boundary information BoundaryInfo& boundary() { return boundary_; } -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED // DagMC state variables moab::DagMC::RayHistory& history() { return history_; } Direction& last_dir() { return last_dir_; } @@ -417,7 +417,7 @@ private: double sqrtkT_ {-1.0}; //!< sqrt(k_Boltzmann * temperature) in eV double sqrtkT_last_ {0.0}; //!< last temperature -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED moab::DagMC::RayHistory history_; Direction last_dir_; #endif diff --git a/include/openmc/universe.h b/include/openmc/universe.h index e8fbacfdc..52df432b8 100644 --- a/include/openmc/universe.h +++ b/include/openmc/universe.h @@ -6,7 +6,7 @@ namespace openmc { -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED class DAGUniverse; #endif diff --git a/src/cell.cpp b/src/cell.cpp index eb5c228bc..b6862ba17 100644 --- a/src/cell.cpp +++ b/src/cell.cpp @@ -1025,7 +1025,7 @@ void populate_universes() model::universes.back()->cells_.push_back(index_cell); model::universe_map[uid] = model::universes.size() - 1; } else { -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED // Skip implicit complement cells for now Universe* univ = model::universes[it->second].get(); DAGUniverse* dag_univ = dynamic_cast(univ); diff --git a/src/dagmc.cpp b/src/dagmc.cpp index 1d92d9d57..8c81952a7 100644 --- a/src/dagmc.cpp +++ b/src/dagmc.cpp @@ -13,7 +13,7 @@ #include "openmc/settings.h" #include "openmc/string_utils.h" -#ifdef OPENMC_UWUW +#ifdef OPENMC_UWUW_ENABLED #include "uwuw.hpp" #endif #include @@ -26,13 +26,13 @@ namespace openmc { -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED const bool DAGMC_ENABLED = true; #else const bool DAGMC_ENABLED = false; #endif -#ifdef OPENMC_UWUW +#ifdef OPENMC_UWUW_ENABLED const bool UWUW_ENABLED = true; #else const bool UWUW_ENABLED = false; @@ -40,7 +40,7 @@ const bool UWUW_ENABLED = false; } // namespace openmc -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED namespace openmc { @@ -131,7 +131,7 @@ void DAGUniverse::set_id() void DAGUniverse::initialize() { -#ifdef OPENMC_UWUW +#ifdef OPENMC_UWUW_ENABLED // read uwuw materials from the .h5m file if present read_uwuw_materials(); #endif @@ -456,16 +456,16 @@ void DAGUniverse::to_hdf5(hid_t universes_group) const bool DAGUniverse::uses_uwuw() const { -#ifdef OPENMC_UWUW +#ifdef OPENMC_UWUW_ENABLED return uwuw_ && !uwuw_->material_library.empty(); #else return false; -#endif // OPENMC_UWUW +#endif // OPENMC_UWUW_ENABLED } std::string DAGUniverse::get_uwuw_materials_xml() const { -#ifdef OPENMC_UWUW +#ifdef OPENMC_UWUW_ENABLED if (!uses_uwuw()) { throw std::runtime_error("This DAGMC Universe does not use UWUW materials"); } @@ -485,12 +485,12 @@ std::string DAGUniverse::get_uwuw_materials_xml() const return ss.str(); #else fatal_error("DAGMC was not configured with UWUW."); -#endif // OPENMC_UWUW +#endif // OPENMC_UWUW_ENABLED } void DAGUniverse::write_uwuw_materials_xml(const std::string& outfile) const { -#ifdef OPENMC_UWUW +#ifdef OPENMC_UWUW_ENABLED if (!uses_uwuw()) { throw std::runtime_error( "This DAGMC universe does not use UWUW materials."); @@ -503,7 +503,7 @@ void DAGUniverse::write_uwuw_materials_xml(const std::string& outfile) const mats_xml.close(); #else fatal_error("DAGMC was not configured with UWUW."); -#endif // OPENMC_UWUW +#endif // OPENMC_UWUW_ENABLED } void DAGUniverse::legacy_assign_material( @@ -565,7 +565,7 @@ void DAGUniverse::legacy_assign_material( void DAGUniverse::read_uwuw_materials() { -#ifdef OPENMC_UWUW +#ifdef OPENMC_UWUW_ENABLED // If no filename was provided, don't read UWUW materials if (filename_ == "") return; @@ -605,13 +605,13 @@ void DAGUniverse::read_uwuw_materials() } #else fatal_error("DAGMC was not configured with UWUW."); -#endif // OPENMC_UWUW +#endif // OPENMC_UWUW_ENABLED } void DAGUniverse::uwuw_assign_material( moab::EntityHandle vol_handle, std::unique_ptr& c) const { -#ifdef OPENMC_UWUW +#ifdef OPENMC_UWUW_ENABLED // lookup material in uwuw if present std::string uwuw_mat = dmd_ptr->volume_material_property_data_eh[vol_handle]; if (uwuw_->material_library.count(uwuw_mat) != 0) { @@ -627,7 +627,7 @@ void DAGUniverse::uwuw_assign_material( } #else fatal_error("DAGMC was not configured with UWUW."); -#endif // OPENMC_UWUW +#endif // OPENMC_UWUW_ENABLED } void DAGUniverse::override_assign_material(std::unique_ptr& c) const @@ -926,4 +926,4 @@ int32_t next_cell(int32_t surf, int32_t curr_cell, int32_t univ); } // namespace openmc -#endif // DAGMC +#endif // OPENMC_DAGMC_ENABLED diff --git a/src/finalize.cpp b/src/finalize.cpp index 9cbebc878..2d14cdec8 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -166,7 +166,7 @@ int openmc_finalize() // Deallocate arrays free_memory(); -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED settings::libmesh_init.reset(); #endif diff --git a/src/initialize.cpp b/src/initialize.cpp index c5803976b..2da78137d 100644 --- a/src/initialize.cpp +++ b/src/initialize.cpp @@ -38,7 +38,7 @@ #include "openmc/vector.h" #include "openmc/weight_windows.h" -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED #include "libmesh/libmesh.h" #endif @@ -64,7 +64,7 @@ int openmc_init(int argc, char* argv[], const void* intracomm) if (err) return err; -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED const int n_threads = num_threads(); // initialize libMesh if it hasn't been initialized already // (if initialized externally, the libmesh_init object needs to be provided diff --git a/src/mesh.cpp b/src/mesh.cpp index 9147efb95..3e4ff1a3e 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -47,13 +47,13 @@ #include "openmc/volume_calc.h" #include "openmc/xml_interface.h" -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED #include "libmesh/mesh_modification.h" #include "libmesh/mesh_tools.h" #include "libmesh/numeric_vector.h" #endif -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED #include "moab/FileOptions.hpp" #endif @@ -63,7 +63,7 @@ namespace openmc { // Global variables //============================================================================== -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED const bool LIBMESH_ENABLED = true; #else const bool LIBMESH_ENABLED = false; @@ -80,7 +80,7 @@ vector> meshes; } // namespace model -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED namespace settings { unique_ptr libmesh_init; const libMesh::Parallel::Communicator* libmesh_comm {nullptr}; @@ -2134,14 +2134,14 @@ extern "C" int openmc_add_unstructured_mesh( std::string mesh_file(filename); bool valid_lib = false; -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED if (lib_name == MOABMesh::mesh_lib_type) { model::meshes.push_back(std::move(make_unique(mesh_file))); valid_lib = true; } #endif -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED if (lib_name == LibMesh::mesh_lib_type) { model::meshes.push_back(std::move(make_unique(mesh_file))); valid_lib = true; @@ -2509,7 +2509,7 @@ extern "C" int openmc_spherical_mesh_set_grid(int32_t index, index, grid_x, nx, grid_y, ny, grid_z, nz); } -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED const std::string MOABMesh::mesh_lib_type = "moab"; @@ -3211,7 +3211,7 @@ void MOABMesh::write(const std::string& base_filename) const #endif -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED const std::string LibMesh::mesh_lib_type = "libmesh"; @@ -3556,7 +3556,7 @@ double LibMesh::volume(int bin) const return this->get_element_from_bin(bin).volume(); } -#endif // LIBMESH +#endif // OPENMC_LIBMESH_ENABLED //============================================================================== // Non-member functions @@ -3605,12 +3605,12 @@ void read_meshes(pugi::xml_node root) model::meshes.push_back(make_unique(node)); } else if (mesh_type == SphericalMesh::mesh_type) { model::meshes.push_back(make_unique(node)); -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED } else if (mesh_type == UnstructuredMesh::mesh_type && mesh_lib == MOABMesh::mesh_lib_type) { model::meshes.push_back(make_unique(node)); #endif -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED } else if (mesh_type == UnstructuredMesh::mesh_type && mesh_lib == LibMesh::mesh_lib_type) { model::meshes.push_back(make_unique(node)); diff --git a/src/output.cpp b/src/output.cpp index 0316e313e..0a14e8843 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -323,10 +323,10 @@ void print_build_info() #ifdef OPENMC_MPI mpi = y; #endif -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED dagmc = y; #endif -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED libmesh = y; #endif #ifdef OPENMC_MCPL @@ -341,7 +341,7 @@ void print_build_info() #ifdef COVERAGEBUILD coverage = y; #endif -#ifdef OPENMC_UWUW +#ifdef OPENMC_UWUW_ENABLED uwuw = y; #endif diff --git a/src/particle.cpp b/src/particle.cpp index f9044b2d7..118b084b0 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -32,7 +32,7 @@ #include "openmc/track_output.h" #include "openmc/weight_windows.h" -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED #include "DagMC.hpp" #endif @@ -408,7 +408,7 @@ void Particle::event_collide() if (!model::active_tallies.empty()) score_collision_derivative(*this); -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED history().reset(); #endif } @@ -473,7 +473,7 @@ void Particle::event_revive_from_secondary() void Particle::event_death() { -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED history().reset(); #endif @@ -553,7 +553,7 @@ void Particle::cross_surface(const Surface& surf) } // if we're crossing a CSG surface, make sure the DAG history is reset -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED if (surf.geom_type() == GeometryType::CSG) history().reset(); #endif @@ -567,7 +567,7 @@ void Particle::cross_surface(const Surface& surf) // ========================================================================== // SEARCH NEIGHBOR LISTS FOR NEXT CELL -#ifdef DAGMC +#ifdef OPENMC_DAGMC_ENABLED // in DAGMC, we know what the next cell should be if (surf.geom_type() == GeometryType::DAG) { int32_t i_cell = next_cell(surface_index(), cell_last(n_coord() - 1), diff --git a/src/state_point.cpp b/src/state_point.cpp index 12dfeb82a..8195c4865 100644 --- a/src/state_point.cpp +++ b/src/state_point.cpp @@ -340,7 +340,7 @@ extern "C" int openmc_statepoint_write(const char* filename, bool* write_source) file_close(file_id); } -#if defined(LIBMESH) || defined(DAGMC) +#if defined(OPENMC_LIBMESH_ENABLED) || defined(OPENMC_DAGMC_ENABLED) // write unstructured mesh tally files write_unstructured_mesh_results(); #endif diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 54840b518..e737f79d3 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -376,7 +376,7 @@ Tally::Tally(pugi::xml_node node) } } -#ifdef LIBMESH +#ifdef OPENMC_LIBMESH_ENABLED // ensure a tracklength tally isn't used with a libMesh filter for (auto i : this->filters_) { auto df = dynamic_cast(model::tally_filters[i].get()); diff --git a/tests/regression_tests/dagmc/external/test.py b/tests/regression_tests/dagmc/external/test.py index 57bc9ea7f..3580bfa11 100644 --- a/tests/regression_tests/dagmc/external/test.py +++ b/tests/regression_tests/dagmc/external/test.py @@ -32,7 +32,7 @@ def cpp_driver(request): target_link_libraries(main OpenMC::libopenmc) target_compile_features(main PUBLIC cxx_std_14) set(CMAKE_CXX_FLAGS "-pedantic-errors") - add_compile_definitions(DAGMC=1) + add_compile_definitions(OPENMC_DAGMC_ENABLED=1) """.format(openmc_dir))) # Create temporary build directory and change to there diff --git a/tests/regression_tests/external_moab/test.py b/tests/regression_tests/external_moab/test.py index ce4e78a2c..2d64eb14b 100644 --- a/tests/regression_tests/external_moab/test.py +++ b/tests/regression_tests/external_moab/test.py @@ -39,7 +39,7 @@ def cpp_driver(request): target_link_libraries(main OpenMC::libopenmc) target_compile_features(main PUBLIC cxx_std_14) set(CMAKE_CXX_FLAGS "-pedantic-errors") - add_compile_definitions(DAGMC=1) + add_compile_definitions(OPENMC_DAGMC_ENABLED=1) """.format(openmc_dir))) # Create temporary build directory and change to there From 6b672f772f34c804cb729eb84aedb0a1b93576ea Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Sun, 27 Jul 2025 04:42:33 +0700 Subject: [PATCH 082/373] Allow already-initialized openmc.lib in TemporarySession (#3505) --- openmc/deplete/microxs.py | 10 ++-------- openmc/lib/core.py | 12 ++++++++---- openmc/model/model.py | 32 ++++++++++++-------------------- 3 files changed, 22 insertions(+), 32 deletions(-) diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index df78f8a26..4ce199f0c 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -352,7 +352,8 @@ class MicroXS: # Create 3D array for microscopic cross sections microxs_arr = np.zeros((len(nuclides), len(mts), 1)) - def compute_microxs(): + # Compute microscopic cross sections within a temporary session + with openmc.lib.TemporarySession(**init_kwargs): # For each nuclide and reaction, compute the flux-averaged xs for nuc_index, nuc in enumerate(nuclides): if nuc not in nuclides_with_data: @@ -363,13 +364,6 @@ class MicroXS: mt, temperature, energies, multigroup_flux ) - # Compute microscopic cross sections within a temporary session - if not openmc.lib.is_initialized: - with openmc.lib.TemporarySession(**init_kwargs): - compute_microxs() - else: - compute_microxs() - return cls(microxs_arr, nuclides, reactions) @classmethod diff --git a/openmc/lib/core.py b/openmc/lib/core.py index eac0e1784..9f8db69d5 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -654,9 +654,10 @@ class TemporarySession: def __enter__(self): """Initialize the OpenMC library in a temporary directory.""" - # Make sure OpenMC is not already initialized - if openmc.lib.is_initialized: - raise RuntimeError("openmc.lib is already initialized.") + # If already initialized, the context manager is a no-op + self.already_initialized = openmc.lib.is_initialized + if self.already_initialized: + return self # Store original working directory self.orig_dir = Path.cwd() @@ -675,8 +676,11 @@ class TemporarySession: def __exit__(self, exc_type, exc_value, traceback): """Finalize the OpenMC library and clean up temporary directory.""" + if self.already_initialized: + return + try: - openmc.lib.finalize() + finalize() finally: os.chdir(self.orig_dir) self.tmp_dir.cleanup() diff --git a/openmc/model/model.py b/openmc/model/model.py index 93e029a33..b1eff5b7c 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -996,16 +996,13 @@ class Model: plot_obj.v_res = pixels[1] plot_obj.basis = basis - if self.is_initialized: - return openmc.lib.id_map(plot_obj) - else: - # Silence output by default. Also set arguments to start in volume - # calculation mode to avoid loading cross sections - init_kwargs.setdefault('output', False) - init_kwargs.setdefault('args', ['-c']) + # Silence output by default. Also set arguments to start in volume + # calculation mode to avoid loading cross sections + init_kwargs.setdefault('output', False) + init_kwargs.setdefault('args', ['-c']) - with openmc.lib.TemporarySession(self, **init_kwargs): - return openmc.lib.id_map(plot_obj) + with openmc.lib.TemporarySession(self, **init_kwargs): + return openmc.lib.id_map(plot_obj) @add_plot_params def plot( @@ -1229,20 +1226,15 @@ class Model: """ import openmc.lib - if self.is_initialized: + # Silence output by default. Also set arguments to start in volume + # calculation mode to avoid loading cross sections + init_kwargs.setdefault('output', False) + init_kwargs.setdefault('args', ['-c']) + + with openmc.lib.TemporarySession(self, **init_kwargs): return openmc.lib.sample_external_source( n_samples=n_samples, prn_seed=prn_seed ) - else: - # Silence output by default. Also set arguments to start in volume - # calculation mode to avoid loading cross sections - init_kwargs.setdefault('output', False) - init_kwargs.setdefault('args', ['-c']) - - with openmc.lib.TemporarySession(self, **init_kwargs): - return openmc.lib.sample_external_source( - n_samples=n_samples, prn_seed=prn_seed - ) def apply_tally_results(self, statepoint: PathLike | openmc.StatePoint): """Apply results from a statepoint to tally objects on the Model From 836bc487cf13e69a9d2d9ef3f79d3828609df4e4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?R=C3=A9mi=20Delaporte-Mathurin?= <40028739+RemDelaporteMathurin@users.noreply.github.com> Date: Tue, 29 Jul 2025 05:34:03 -0400 Subject: [PATCH 083/373] Fix: `materials`, `plots`, and `tallies` cannot be passed as lists (#3513) Co-authored-by: Paul Romano --- openmc/model/model.py | 18 ++++++++++++------ tests/unit_tests/test_model.py | 13 +++++++++++++ 2 files changed, 25 insertions(+), 6 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index b1eff5b7c..03fdcda1f 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -70,7 +70,7 @@ class Model: def __init__( self, geometry: openmc.Geometry | None = None, - materials: openmc.Materials = None, + materials: openmc.Materials | None = None, settings: openmc.Settings | None = None, tallies: openmc.Tallies | None = None, plots: openmc.Plots | None = None, @@ -82,7 +82,7 @@ class Model: self.plots = openmc.Plots() if plots is None else plots @property - def geometry(self) -> openmc.Geometry | None: + def geometry(self) -> openmc.Geometry: return self._geometry @geometry.setter @@ -91,7 +91,7 @@ class Model: self._geometry = geometry @property - def materials(self) -> openmc.Materials | None: + def materials(self) -> openmc.Materials: return self._materials @materials.setter @@ -100,12 +100,14 @@ class Model: if isinstance(materials, openmc.Materials): self._materials = materials else: + if not hasattr(self, '_materials'): + self._materials = openmc.Materials() del self._materials[:] for mat in materials: self._materials.append(mat) @property - def settings(self) -> openmc.Settings | None: + def settings(self) -> openmc.Settings: return self._settings @settings.setter @@ -114,7 +116,7 @@ class Model: self._settings = settings @property - def tallies(self) -> openmc.Tallies | None: + def tallies(self) -> openmc.Tallies: return self._tallies @tallies.setter @@ -123,12 +125,14 @@ class Model: if isinstance(tallies, openmc.Tallies): self._tallies = tallies else: + if not hasattr(self, '_tallies'): + self._tallies = openmc.Tallies() del self._tallies[:] for tally in tallies: self._tallies.append(tally) @property - def plots(self) -> openmc.Plots | None: + def plots(self) -> openmc.Plots: return self._plots @plots.setter @@ -137,6 +141,8 @@ class Model: if isinstance(plots, openmc.Plots): self._plots = plots else: + if not hasattr(self, '_plots'): + self._plots = openmc.Plots() del self._plots[:] for plot in plots: self._plots.append(plot) diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index 3797188ba..6e4dec00f 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -892,3 +892,16 @@ def test_id_map_aligned_model(): assert tr_cell == 20, f"Expected cell ID 20 at top-right corner, got {tr_cell}" assert tr_instance == 3, f"Expected cell instance 3 at top-right corner, got {tr_instance}" assert tr_material == 5, f"Expected material ID 5 at top-right corner, got {tr_material}" + +def test_setter_from_list(): + mat = openmc.Material() + model = openmc.Model(materials=[mat]) + assert isinstance(model.materials, openmc.Materials) + + tally = openmc.Tally() + model = openmc.Model(tallies=[tally]) + assert isinstance(model.tallies, openmc.Tallies) + + plot = openmc.Plot() + model = openmc.Model(plots=[plot]) + assert isinstance(model.plots, openmc.Plots) From 4cce6ee6c05c3070bb5f256324f064570b2869bc Mon Sep 17 00:00:00 2001 From: John Tramm Date: Tue, 29 Jul 2025 05:15:40 -0500 Subject: [PATCH 084/373] Fix for Weight Window Scaling Bug (#3511) Co-authored-by: Paul Romano --- include/openmc/weight_windows.h | 1 + tests/regression_tests/weightwindows/generators/test.py | 4 ++-- tests/regression_tests/weightwindows/results_true.dat | 2 +- tests/regression_tests/weightwindows/test.py | 6 +++--- tests/testing_harness.py | 2 +- tests/unit_tests/weightwindows/test_ww_gen.py | 2 +- tests/unit_tests/weightwindows/test_wwinp_reader.py | 2 +- 7 files changed, 10 insertions(+), 9 deletions(-) diff --git a/include/openmc/weight_windows.h b/include/openmc/weight_windows.h index 6f2ef0707..763815522 100644 --- a/include/openmc/weight_windows.h +++ b/include/openmc/weight_windows.h @@ -71,6 +71,7 @@ struct WeightWindow { { lower_weight *= factor; upper_weight *= factor; + survival_weight *= factor; } }; diff --git a/tests/regression_tests/weightwindows/generators/test.py b/tests/regression_tests/weightwindows/generators/test.py index d6a40b44f..4dc0ab80d 100644 --- a/tests/regression_tests/weightwindows/generators/test.py +++ b/tests/regression_tests/weightwindows/generators/test.py @@ -46,14 +46,14 @@ def test_ww_generator(run_in_tmpdir): # just test that the generation happens successfully here assert os.path.exists('weight_windows.h5') - wws_mean = openmc.hdf5_to_wws() + wws_mean = openmc.WeightWindowsList.from_hdf5() assert len(wws_mean) == 1 # check that generation using the relative error works too wwg.update_parameters['value'] = 'rel_err' model.run() - wws_rel_err = openmc.hdf5_to_wws() + wws_rel_err = openmc.WeightWindowsList.from_hdf5() assert len(wws_rel_err) == 1 # we should not get the same set of weight windows when switching to use of diff --git a/tests/regression_tests/weightwindows/results_true.dat b/tests/regression_tests/weightwindows/results_true.dat index 671be1d7b..122c5d890 100644 --- a/tests/regression_tests/weightwindows/results_true.dat +++ b/tests/regression_tests/weightwindows/results_true.dat @@ -1 +1 @@ -a5880ad9262e8aba90801783891ee74618144101401f06fb46e954e851a3c517ab28d5f0d6e1b2b364844f08d363cba35ab23b63fc81012ea8a6a328755d56c4 \ No newline at end of file +5df0c08573ccee3fd3495c877c7dc0c4b69c245faf8473b848c89fb837dea7fd437936ffebeb6455c793e66046c46eb0ad6941cc5ef1699fc5fc8a7fcb9b5a0c \ No newline at end of file diff --git a/tests/regression_tests/weightwindows/test.py b/tests/regression_tests/weightwindows/test.py index 864f4f062..cfb651338 100644 --- a/tests/regression_tests/weightwindows/test.py +++ b/tests/regression_tests/weightwindows/test.py @@ -1,4 +1,3 @@ -from copy import deepcopy import pytest import numpy as np @@ -8,6 +7,7 @@ from openmc.stats import Discrete, Point from tests.testing_harness import HashedPyAPITestHarness + @pytest.fixture def model(): model = openmc.Model() @@ -114,7 +114,7 @@ def test_weightwindows(model): def test_wwinp_cylindrical(): - ww = openmc.wwinp_to_wws('ww_n_cyl.txt')[0] + ww = openmc.WeightWindowsList.from_wwinp('ww_n_cyl.txt')[0] mesh = ww.mesh @@ -144,7 +144,7 @@ def test_wwinp_cylindrical(): def test_wwinp_spherical(): - ww = openmc.wwinp_to_wws('ww_n_sph.txt')[0] + ww = openmc.WeightWindowsList.from_wwinp('ww_n_sph.txt')[0] mesh = ww.mesh diff --git a/tests/testing_harness.py b/tests/testing_harness.py index 6de475e6e..11ced5b38 100644 --- a/tests/testing_harness.py +++ b/tests/testing_harness.py @@ -443,7 +443,7 @@ class TolerantPyAPITestHarness(PyAPITestHarness): class WeightWindowPyAPITestHarness(PyAPITestHarness): def _get_results(self): """Digest info in the weight window file and return as a string.""" - ww = openmc.hdf5_to_wws()[0] + ww = openmc.WeightWindowsList.from_hdf5()[0] # Access the weight window bounds lower_bound = ww.lower_ww_bounds diff --git a/tests/unit_tests/weightwindows/test_ww_gen.py b/tests/unit_tests/weightwindows/test_ww_gen.py index 555421461..7ee03f55c 100644 --- a/tests/unit_tests/weightwindows/test_ww_gen.py +++ b/tests/unit_tests/weightwindows/test_ww_gen.py @@ -303,7 +303,7 @@ def test_python_hdf5_roundtrip(run_in_tmpdir, model): openmc.lib.finalize() - wws_hdf5 = openmc.hdf5_to_wws()[0] + wws_hdf5 = openmc.WeightWindowsList.from_hdf5()[0] # ensure assert all(wws.energy_bounds == wws_hdf5.energy_bounds) diff --git a/tests/unit_tests/weightwindows/test_wwinp_reader.py b/tests/unit_tests/weightwindows/test_wwinp_reader.py index 434a36753..28548a448 100644 --- a/tests/unit_tests/weightwindows/test_wwinp_reader.py +++ b/tests/unit_tests/weightwindows/test_wwinp_reader.py @@ -96,7 +96,7 @@ def id_fn(params): def test_wwinp_reader(wwinp_data, request): wwinp_file, mesh, particle_types, energy_bounds = wwinp_data - wws = openmc.wwinp_to_wws(request.node.path.parent / wwinp_file) + wws = openmc.WeightWindowsList.from_wwinp(request.node.path.parent / wwinp_file) for i, ww in enumerate(wws): e_bounds = energy_bounds[i] From 6f5e1347d4bed2af88060c6644b20a6949c7a192 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 29 Jul 2025 12:17:51 +0100 Subject: [PATCH 085/373] Add test for FW-CADIS based WW generation on a DAGMC model (#3504) Co-authored-by: Jon Shimwell Co-authored-by: Patrick Shriwise Co-authored-by: Paul Romano --- src/dagmc.cpp | 2 +- .../dagmc/dagmc_tetrahedral_no_graveyard.h5m | Bin 0 -> 31448 bytes tests/unit_tests/weightwindows/test_ww_gen.py | 70 ++++++++++++++++++ 3 files changed, 71 insertions(+), 1 deletion(-) create mode 100644 tests/unit_tests/dagmc/dagmc_tetrahedral_no_graveyard.h5m diff --git a/src/dagmc.cpp b/src/dagmc.cpp index 8c81952a7..b2ebe89c0 100644 --- a/src/dagmc.cpp +++ b/src/dagmc.cpp @@ -672,7 +672,7 @@ std::pair DAGCell::distance( p->last_dir() = u; p->history().reset(); } - if (on_surface == 0) { + if (on_surface == SURFACE_NONE) { p->history().reset(); } diff --git a/tests/unit_tests/dagmc/dagmc_tetrahedral_no_graveyard.h5m b/tests/unit_tests/dagmc/dagmc_tetrahedral_no_graveyard.h5m new file mode 100644 index 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not enabled.") +def test_ww_generation_with_dagmc(run_in_tmpdir): + mat1 = openmc.Material(name="1") + mat1.add_nuclide("H1", 1, percent_type="ao") + mat1.set_density("g/cm3", 0.001) + + materials = openmc.Materials([mat1]) + dag_univ = openmc.DAGMCUniverse( + Path(__file__).parent.parent / "dagmc" / "dagmc_tetrahedral_no_graveyard.h5m") + bound_dag_univ = dag_univ.bounded_universe(padding_distance=1) + geometry = openmc.Geometry(bound_dag_univ) + + settings = openmc.Settings() + settings.batches = 6 + settings.particles = 30 + settings.run_mode = "fixed source" + + # Create a point source which are supported by random ray mode + my_source = openmc.IndependentSource() + my_source.space = openmc.stats.Point((0.25, 0.25, 0.25)) + my_source.energy = openmc.stats.delta_function(14e6) + settings.source = my_source + + model = openmc.Model(geometry, materials, settings) + + rr_model = copy.deepcopy(model) + rr_model.settings.inactive = 3 + + rr_model.convert_to_multigroup( + method="stochastic_slab", + overwrite_mgxs_library=True, + nparticles=10, + groups="CASMO-2" + ) + + rr_model.convert_to_random_ray() + + mesh = openmc.RegularMesh.from_domain(rr_model, dimension=(4, 4, 4)) + + # avoid writing files we don't make use of + rr_model.settings.output = {"summary": False, "tallies": False} + + # Subdivide random ray source regions + rr_model.settings.random_ray["source_region_meshes"] = [ + (mesh, [rr_model.geometry.root_universe]) + ] + + # less likely to get negative values in the weight window + rr_model.settings.random_ray["volume_estimator"] = "naive" + + # Add a weight window generator to the model + rr_model.settings.weight_window_generators = openmc.WeightWindowGenerator( + method="fw_cadis", + mesh=mesh, + max_realizations=42, + particle_type='neutron', + energy_bounds=[0.0, 100e6] + ) + + rr_model.run() + + model.settings.weight_windows_on = True + model.settings.weight_window_checkpoints = {"collision": True, "surface": True} + model.settings.survival_biasing = False + model.settings.weight_windows = openmc.WeightWindowsList.from_hdf5() + + model.run() From a64cc96ed5acfd063598cc8fc57f4ff0c9285eed Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 30 Jul 2025 20:10:34 +0300 Subject: [PATCH 086/373] Fixed a bug in distribcell offsets logic (#3424) --- include/openmc/cell.h | 13 ++- include/openmc/geometry_aux.h | 12 +- include/openmc/lattice.h | 2 +- include/openmc/universe.h | 1 + src/cell.cpp | 13 ++- src/finalize.cpp | 1 - src/geometry_aux.cpp | 85 +++++--------- src/lattice.cpp | 5 +- src/random_ray/flat_source_domain.cpp | 10 +- src/tallies/filter_distribcell.cpp | 2 +- .../lattice_distribmat/False/inputs_true.dat | 74 ++++++++++++ .../lattice_distribmat/False/results_true.dat | 2 + .../lattice_distribmat/True/inputs_true.dat | 107 ++++++++++++++++++ .../lattice_distribmat/True/results_true.dat | 2 + .../lattice_distribmat/__init__.py | 0 .../lattice_distribmat/test.py | 83 ++++++++++++++ 16 files changed, 325 insertions(+), 87 deletions(-) create mode 100644 tests/regression_tests/lattice_distribmat/False/inputs_true.dat create mode 100644 tests/regression_tests/lattice_distribmat/False/results_true.dat create mode 100644 tests/regression_tests/lattice_distribmat/True/inputs_true.dat create mode 100644 tests/regression_tests/lattice_distribmat/True/results_true.dat create mode 100644 tests/regression_tests/lattice_distribmat/__init__.py create mode 100644 tests/regression_tests/lattice_distribmat/test.py diff --git a/include/openmc/cell.h b/include/openmc/cell.h index 98709fb33..e9fcfe391 100644 --- a/include/openmc/cell.h +++ b/include/openmc/cell.h @@ -226,6 +226,8 @@ public: void set_temperature( double T, int32_t instance = -1, bool set_contained = false); + int32_t n_instances() const; + //! Set the rotation matrix of a cell instance //! \param[in] rot The rotation matrix of length 3 or 9 void set_rotation(const vector& rot); @@ -312,12 +314,11 @@ public: //---------------------------------------------------------------------------- // Data members - int32_t id_; //!< Unique ID - std::string name_; //!< User-defined name - Fill type_; //!< Material, universe, or lattice - int32_t universe_; //!< Universe # this cell is in - int32_t fill_; //!< Universe # filling this cell - int32_t n_instances_ {0}; //!< Number of instances of this cell + int32_t id_; //!< Unique ID + std::string name_; //!< User-defined name + Fill type_; //!< Material, universe, or lattice + int32_t universe_; //!< Universe # this cell is in + int32_t fill_; //!< Universe # filling this cell //! \brief Index corresponding to this cell in distribcell arrays int distribcell_index_ {C_NONE}; diff --git a/include/openmc/geometry_aux.h b/include/openmc/geometry_aux.h index 0c870c9fb..f60f2d649 100644 --- a/include/openmc/geometry_aux.h +++ b/include/openmc/geometry_aux.h @@ -15,8 +15,6 @@ namespace openmc { namespace model { -extern std::unordered_map> - universe_cell_counts; extern std::unordered_map universe_level_counts; } // namespace model @@ -80,15 +78,13 @@ void prepare_distribcell( const std::vector* user_distribcells = nullptr); //============================================================================== -//! Recursively search through the geometry and count cell instances. +//! Recursively search through the geometry and count universe instances. //! -//! This function will update the Cell::n_instances value for each cell in the -//! geometry. -//! \param univ_indx The index of the universe to begin searching from (probably -//! the root universe). +//! This function will update Universe.n_instances_ for each +//! universe in the geometry. //============================================================================== -void count_cell_instances(int32_t univ_indx); +void count_universe_instances(); //============================================================================== //! Recursively search through universes and count universe instances. diff --git a/include/openmc/lattice.h b/include/openmc/lattice.h index fb374ab75..f87d28b21 100644 --- a/include/openmc/lattice.h +++ b/include/openmc/lattice.h @@ -76,7 +76,7 @@ public: } //! Populate the distribcell offset tables. - int32_t fill_offset_table(int32_t offset, int32_t target_univ_id, int map, + int32_t fill_offset_table(int32_t target_univ_id, int map, std::unordered_map& univ_count_memo); //! \brief Check lattice indices. diff --git a/include/openmc/universe.h b/include/openmc/universe.h index 52df432b8..b7450224f 100644 --- a/include/openmc/universe.h +++ b/include/openmc/universe.h @@ -29,6 +29,7 @@ class Universe { public: int32_t id_; //!< Unique ID vector cells_; //!< Cells within this universe + int32_t n_instances_; //!< Number of instances of this universe //! \brief Write universe information to an HDF5 group. //! \param group_id An HDF5 group id. diff --git a/src/cell.cpp b/src/cell.cpp index b6862ba17..d838bfbb4 100644 --- a/src/cell.cpp +++ b/src/cell.cpp @@ -40,6 +40,11 @@ vector> cells; // Cell implementation //============================================================================== +int32_t Cell::n_instances() const +{ + return model::universes[universe_]->n_instances_; +} + void Cell::set_rotation(const vector& rot) { if (fill_ == C_NONE) { @@ -115,8 +120,8 @@ void Cell::set_temperature(double T, int32_t instance, bool set_contained) if (type_ == Fill::MATERIAL) { if (instance >= 0) { // If temperature vector is not big enough, resize it first - if (sqrtkT_.size() != n_instances_) - sqrtkT_.resize(n_instances_, sqrtkT_[0]); + if (sqrtkT_.size() != n_instances()) + sqrtkT_.resize(n_instances(), sqrtkT_[0]); // Set temperature for the corresponding instance sqrtkT_.at(instance) = std::sqrt(K_BOLTZMANN * T); @@ -170,7 +175,7 @@ void Cell::import_properties_hdf5(hid_t group) // Ensure number of temperatures makes sense auto n_temps = temps.size(); - if (n_temps > 1 && n_temps != n_instances_) { + if (n_temps > 1 && n_temps != n_instances()) { throw std::runtime_error(fmt::format( "Number of temperatures for cell {} doesn't match number of instances", id_)); @@ -1618,7 +1623,7 @@ extern "C" int openmc_cell_get_num_instances( set_errmsg("Index in cells array is out of bounds."); return OPENMC_E_OUT_OF_BOUNDS; } - *num_instances = model::cells[index]->n_instances_; + *num_instances = model::cells[index]->n_instances(); return 0; } diff --git a/src/finalize.cpp b/src/finalize.cpp index 2d14cdec8..e38b0b251 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -185,7 +185,6 @@ int openmc_finalize() int openmc_reset() { - model::universe_cell_counts.clear(); model::universe_level_counts.clear(); for (auto& t : model::tallies) { diff --git a/src/geometry_aux.cpp b/src/geometry_aux.cpp index 2f8a55743..51732cf8b 100644 --- a/src/geometry_aux.cpp +++ b/src/geometry_aux.cpp @@ -25,21 +25,9 @@ namespace openmc { namespace model { -std::unordered_map> - universe_cell_counts; std::unordered_map universe_level_counts; } // namespace model -// adds the cell counts of universe b to universe a -void update_universe_cell_count(int32_t a, int32_t b) -{ - auto& universe_a_counts = model::universe_cell_counts[a]; - const auto& universe_b_counts = model::universe_cell_counts[b]; - for (const auto& it : universe_b_counts) { - universe_a_counts[it.first] += it.second; - } -} - void read_geometry_xml() { // Display output message @@ -263,7 +251,7 @@ void finalize_geometry() { // Perform some final operations to set up the geometry adjust_indices(); - count_cell_instances(model::root_universe); + count_universe_instances(); partition_universes(); // Assign temperatures to cells that don't have temperatures already assigned @@ -356,35 +344,38 @@ void prepare_distribcell(const std::vector* user_distribcells) Cell& c {*model::cells[i]}; if (c.material_.size() > 1) { - if (c.material_.size() != c.n_instances_) { + if (c.material_.size() != c.n_instances()) { fatal_error(fmt::format( "Cell {} was specified with {} materials but has {} distributed " "instances. The number of materials must equal one or the number " "of instances.", - c.id_, c.material_.size(), c.n_instances_)); + c.id_, c.material_.size(), c.n_instances())); } } if (c.sqrtkT_.size() > 1) { - if (c.sqrtkT_.size() != c.n_instances_) { + if (c.sqrtkT_.size() != c.n_instances()) { fatal_error(fmt::format( "Cell {} was specified with {} temperatures but has {} distributed " "instances. The number of temperatures must equal one or the number " "of instances.", - c.id_, c.sqrtkT_.size(), c.n_instances_)); + c.id_, c.sqrtkT_.size(), c.n_instances())); } } } // Search through universes for material cells and assign each one a - // unique distribcell array index. - int distribcell_index = 0; + // distribcell array index according to the containing universe. vector target_univ_ids; for (const auto& u : model::universes) { for (auto idx : u->cells_) { if (distribcells.find(idx) != distribcells.end()) { - model::cells[idx]->distribcell_index_ = distribcell_index++; - target_univ_ids.push_back(u->id_); + if (!contains(target_univ_ids, u->id_)) { + target_univ_ids.push_back(u->id_); + } + model::cells[idx]->distribcell_index_ = + std::find(target_univ_ids.begin(), target_univ_ids.end(), u->id_) - + target_univ_ids.begin(); } } } @@ -419,8 +410,7 @@ void prepare_distribcell(const std::vector* user_distribcells) } else if (c.type_ == Fill::LATTICE) { c.offset_[map] = offset; Lattice& lat = *model::lattices[c.fill_]; - offset += - lat.fill_offset_table(offset, target_univ_id, map, univ_count_memo); + offset += lat.fill_offset_table(target_univ_id, map, univ_count_memo); } } } @@ -429,32 +419,12 @@ void prepare_distribcell(const std::vector* user_distribcells) //============================================================================== -void count_cell_instances(int32_t univ_indx) +void count_universe_instances() { - const auto univ_counts = model::universe_cell_counts.find(univ_indx); - if (univ_counts != model::universe_cell_counts.end()) { - for (const auto& it : univ_counts->second) { - model::cells[it.first]->n_instances_ += it.second; - } - } else { - for (int32_t cell_indx : model::universes[univ_indx]->cells_) { - Cell& c = *model::cells[cell_indx]; - ++c.n_instances_; - model::universe_cell_counts[univ_indx][cell_indx] += 1; - - if (c.type_ == Fill::UNIVERSE) { - // This cell contains another universe. Recurse into that universe. - count_cell_instances(c.fill_); - update_universe_cell_count(univ_indx, c.fill_); - } else if (c.type_ == Fill::LATTICE) { - // This cell contains a lattice. Recurse into the lattice universes. - Lattice& lat = *model::lattices[c.fill_]; - for (auto it = lat.begin(); it != lat.end(); ++it) { - count_cell_instances(*it); - update_universe_cell_count(univ_indx, *it); - } - } - } + for (auto& univ : model::universes) { + std::unordered_map univ_count_memo; + univ->n_instances_ = count_universe_instances( + model::root_universe, univ->id_, univ_count_memo); } } @@ -528,19 +498,16 @@ std::string distribcell_path_inner(int32_t target_cell, int32_t map, // Material cells don't contain other cells so ignore them. if (c.type_ != Fill::MATERIAL) { - int32_t temp_offset; - if (c.type_ == Fill::UNIVERSE) { - temp_offset = - offset + c.offset_[map]; // TODO: should also apply to lattice fills? - } else { + int32_t temp_offset = offset + c.offset_[map]; + if (c.type_ == Fill::LATTICE) { Lattice& lat = *model::lattices[c.fill_]; int32_t indx = lat.universes_.size() * map + lat.begin().indx_; - temp_offset = offset + lat.offsets_[indx]; + temp_offset += lat.offsets_[indx]; } // The desired cell is the first cell that gives an offset smaller or // equal to the target offset. - if (temp_offset <= target_offset - c.offset_[map]) + if (temp_offset <= target_offset) break; } } @@ -570,12 +537,12 @@ std::string distribcell_path_inner(int32_t target_cell, int32_t map, path << "l" << lat.id_; for (ReverseLatticeIter it = lat.rbegin(); it != lat.rend(); ++it) { int32_t indx = lat.universes_.size() * map + it.indx_; - int32_t temp_offset = offset + lat.offsets_[indx]; - if (temp_offset <= target_offset - c.offset_[map]) { + int32_t temp_offset = offset + lat.offsets_[indx] + c.offset_[map]; + if (temp_offset <= target_offset) { offset = temp_offset; path << "(" << lat.index_to_string(it.indx_) << ")->"; - path << distribcell_path_inner(target_cell, map, target_offset, - *model::universes[*it], offset + c.offset_[map]); + path << distribcell_path_inner( + target_cell, map, target_offset, *model::universes[*it], offset); return path.str(); } } diff --git a/src/lattice.cpp b/src/lattice.cpp index 73005ad09..efbfcb216 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -103,8 +103,8 @@ void Lattice::adjust_indices() //============================================================================== -int32_t Lattice::fill_offset_table(int32_t offset, int32_t target_univ_id, - int map, std::unordered_map& univ_count_memo) +int32_t Lattice::fill_offset_table(int32_t target_univ_id, int map, + std::unordered_map& univ_count_memo) { // If the offsets have already been determined for this "map", don't bother // recalculating all of them and just return the total offset. Note that the @@ -119,6 +119,7 @@ int32_t Lattice::fill_offset_table(int32_t offset, int32_t target_univ_id, count_universe_instances(last_univ, target_univ_id, univ_count_memo); } + int32_t offset = 0; for (LatticeIter it = begin(); it != end(); ++it) { offsets_[map * universes_.size() + it.indx_] = offset; offset += count_universe_instances(*it, target_univ_id, univ_count_memo); diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index b04b72981..409238830 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -46,7 +46,7 @@ FlatSourceDomain::FlatSourceDomain() : negroups_(data::mg.num_energy_groups_) source_region_offsets_.push_back(-1); } else { source_region_offsets_.push_back(base_source_regions); - base_source_regions += c->n_instances_; + base_source_regions += c->n_instances(); } } @@ -61,7 +61,7 @@ FlatSourceDomain::FlatSourceDomain() : negroups_(data::mg.num_energy_groups_) for (int i = 0; i < model::cells.size(); i++) { Cell& cell = *model::cells[i]; if (cell.type_ == Fill::MATERIAL) { - for (int j = 0; j < cell.n_instances_; j++) { + for (int j = 0; j < cell.n_instances(); j++) { source_regions_.material(source_region_id++) = cell.material(j); } } @@ -1014,7 +1014,7 @@ void FlatSourceDomain::apply_external_source_to_cell_and_children( Cell& cell = *model::cells[i_cell]; if (cell.type_ == Fill::MATERIAL) { - vector instances(cell.n_instances_); + vector instances(cell.n_instances()); std::iota(instances.begin(), instances.end(), 0); apply_external_source_to_cell_instances( i_cell, discrete, strength_factor, target_material_id, instances); @@ -1343,12 +1343,12 @@ void FlatSourceDomain::apply_mesh_to_cell_and_children(int32_t i_cell, Cell& cell = *model::cells[i_cell]; if (cell.type_ == Fill::MATERIAL) { - vector instances(cell.n_instances_); + vector instances(cell.n_instances()); std::iota(instances.begin(), instances.end(), 0); apply_mesh_to_cell_instances( i_cell, mesh_idx, target_material_id, instances, is_target_void); } else if (target_material_id == C_NONE && !is_target_void) { - for (int j = 0; j < cell.n_instances_; j++) { + for (int j = 0; j < cell.n_instances(); j++) { std::unordered_map> cell_instance_list = cell.get_contained_cells(j, nullptr); for (const auto& pair : cell_instance_list) { diff --git a/src/tallies/filter_distribcell.cpp b/src/tallies/filter_distribcell.cpp index 02e88dde2..f511a6816 100644 --- a/src/tallies/filter_distribcell.cpp +++ b/src/tallies/filter_distribcell.cpp @@ -34,7 +34,7 @@ void DistribcellFilter::set_cell(int32_t cell) assert(cell >= 0); assert(cell < model::cells.size()); cell_ = cell; - n_bins_ = model::cells[cell]->n_instances_; + n_bins_ = model::cells[cell]->n_instances(); } void DistribcellFilter::get_all_bins( diff --git a/tests/regression_tests/lattice_distribmat/False/inputs_true.dat b/tests/regression_tests/lattice_distribmat/False/inputs_true.dat new file mode 100644 index 000000000..d39a10369 --- /dev/null +++ b/tests/regression_tests/lattice_distribmat/False/inputs_true.dat @@ -0,0 +1,74 @@ + + + + + + + + + + + + + + + + + + + + + + + + + 1.0 1.0 + 1 + 1 1 + -1.0 -1.0 + +1 + + + 1.0 1.0 + 1 + 1 1 + -1.0 0 + +1 + + + 1.0 1.0 + 1 + 1 1 + 0 -1.0 + +1 + + + 1.0 1.0 + 1 + 1 1 + 0 0 + +1 + + + + + + + + + + + + + + + eigenvalue + 1000 + 10 + 5 + + diff --git a/tests/regression_tests/lattice_distribmat/False/results_true.dat b/tests/regression_tests/lattice_distribmat/False/results_true.dat new file mode 100644 index 000000000..45a9ddb0a --- /dev/null +++ b/tests/regression_tests/lattice_distribmat/False/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +1.863277E+00 1.289821E-02 diff --git a/tests/regression_tests/lattice_distribmat/True/inputs_true.dat b/tests/regression_tests/lattice_distribmat/True/inputs_true.dat new file mode 100644 index 000000000..450306a0c --- /dev/null +++ b/tests/regression_tests/lattice_distribmat/True/inputs_true.dat @@ -0,0 +1,107 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 1.0 1.0 + 8 + 1 1 + -1.0 -1.0 + +8 + + + 1.0 1.0 + 8 + 1 1 + -1.0 0 + +8 + + + 1.0 1.0 + 8 + 1 1 + 0 -1.0 + +8 + + + 1.0 1.0 + 8 + 1 1 + 0 0 + +8 + + + + + + + + + + + + + + + eigenvalue + 1000 + 10 + 5 + + diff --git a/tests/regression_tests/lattice_distribmat/True/results_true.dat b/tests/regression_tests/lattice_distribmat/True/results_true.dat new file mode 100644 index 000000000..45a9ddb0a --- /dev/null +++ b/tests/regression_tests/lattice_distribmat/True/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +1.863277E+00 1.289821E-02 diff --git a/tests/regression_tests/lattice_distribmat/__init__.py b/tests/regression_tests/lattice_distribmat/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/lattice_distribmat/test.py b/tests/regression_tests/lattice_distribmat/test.py new file mode 100644 index 000000000..4d0b6e156 --- /dev/null +++ b/tests/regression_tests/lattice_distribmat/test.py @@ -0,0 +1,83 @@ +import numpy as np +import openmc +from openmc.utility_funcs import change_directory +import pytest + +from tests.testing_harness import PyAPITestHarness + + +@pytest.fixture +def model(): + model = openmc.model.Model() + + uo2 = openmc.Material(name='UO2') + uo2.set_density('g/cm3', 10.0) + uo2.add_nuclide('U235', 1.0) + uo2.add_nuclide('O16', 2.0) + water = openmc.Material(name='light water') + water.add_nuclide('H1', 2.0) + water.add_nuclide('O16', 1.0) + water.set_density('g/cm3', 1.0) + water.add_s_alpha_beta('c_H_in_H2O') + model.materials.extend([uo2, water]) + + cyl = openmc.ZCylinder(r=0.4) + pin = openmc.model.pin([cyl], [uo2, water]) + d = 1.0 + + lattice00 = openmc.RectLattice() + lattice00.lower_left = (-d, -d) + lattice00.pitch = (d, d) + lattice00.outer = pin + lattice00.universes = [[pin]] + box00 = openmc.model.RectangularPrism(d, d, origin=(-d/2,-d/2)) + + lattice01 = openmc.RectLattice() + lattice01.lower_left = (-d, 0) + lattice01.pitch = (d, d) + lattice01.outer = pin + lattice01.universes = [[pin]] + box01 = openmc.model.RectangularPrism(d, d, origin=(-d/2,d/2)) + + lattice10 = openmc.RectLattice() + lattice10.lower_left = (0, -d) + lattice10.pitch = (d, d) + lattice10.outer = pin + lattice10.universes = [[pin]] + box10 = openmc.model.RectangularPrism(d, d, origin=(d/2,-d/2)) + + lattice11 = openmc.RectLattice() + lattice11.lower_left = (0, 0) + lattice11.pitch = (d, d) + lattice11.outer = pin + lattice11.universes = [[pin]] + box11 = openmc.model.RectangularPrism(d, d, origin=(d/2,d/2)) + + + cell00 = openmc.Cell(fill=lattice00, region = -box00) + cell01 = openmc.Cell(fill=lattice01, region = -box01) + cell10 = openmc.Cell(fill=lattice10, region = -box10) + cell11 = openmc.Cell(fill=lattice11, region = -box11) + + univ = openmc.Universe(cells=[cell00, cell01, cell10, cell11]) + + box = openmc.model.RectangularPrism(2*d, 2*d, boundary_type='reflective') + + main_cell = openmc.Cell(fill=univ, region=-box) + model.geometry = openmc.Geometry([main_cell]) + model.geometry.merge_surfaces = True + + model.settings.batches = 10 + model.settings.inactive = 5 + model.settings.particles = 1000 + + return model + +@pytest.mark.parametrize("distribmat", [False, True]) +def test_lattice(model, distribmat): + with change_directory(str(distribmat)): + openmc.reset_auto_ids() + if distribmat: + model.differentiate_mats(depletable_only=False) + harness = PyAPITestHarness('statepoint.10.h5', model) + harness.main() From 4fabed542da3d2e37eeba31872987e090b6ffc4b Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 8 Aug 2025 03:53:33 +0300 Subject: [PATCH 087/373] fixed a bug in MeshMaterialFilter.from_volumes (#3520) Co-authored-by: Paul Romano --- openmc/filter.py | 7 ++++++- tests/unit_tests/test_filter_meshmaterial.py | 3 ++- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/openmc/filter.py b/openmc/filter.py index f29c54085..53fec898f 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -1082,7 +1082,12 @@ class MeshMaterialFilter(MeshFilter): A new MeshMaterialFilter instance """ - bins = list(zip(*np.where(volumes._materials > -1))) + # Get flat arrays of material IDs and element indices + mat_ids = volumes._materials[volumes._materials > -1] + elems, _ = np.where(volumes._materials > -1) + + # Stack them into a 2D array of (element, material) pairs + bins = np.column_stack((elems, mat_ids)) return cls(mesh, bins) def __hash__(self): diff --git a/tests/unit_tests/test_filter_meshmaterial.py b/tests/unit_tests/test_filter_meshmaterial.py index 120533209..a05ed5a12 100644 --- a/tests/unit_tests/test_filter_meshmaterial.py +++ b/tests/unit_tests/test_filter_meshmaterial.py @@ -9,6 +9,7 @@ def test_filter_mesh_material(run_in_tmpdir): materials = [] for i in range(4): mat = openmc.Material() + mat.id = 10*(i+1) mat.add_nuclide('Fe56', 1.0) materials.append(mat) @@ -35,7 +36,7 @@ def test_filter_mesh_material(run_in_tmpdir): # MeshMaterialFilter with corresponding bins vols = mesh.material_volumes(model) mmf = openmc.MeshMaterialFilter.from_volumes(mesh, vols) - expected_bins = [(0, 1), (1, 1), (1, 2), (2, 2), (2, 3), (3, 3), (3, 4), (4, 4)] + expected_bins = [(0, 10), (1, 10), (1, 20), (2, 20), (2, 30), (3, 40), (3, 30), (4, 40)] np.testing.assert_equal(mmf.bins, expected_bins) # Create two tallies, one with a mesh filter and one with mesh-material From 4500f07b44daec71f38d0d9b73736e41f9d23815 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 8 Aug 2025 12:59:22 +0300 Subject: [PATCH 088/373] Remove reorder_attributes from openmc._xml (#3519) --- openmc/_xml.py | 17 - openmc/data/library.py | 3 +- openmc/geometry.py | 1 - openmc/material.py | 4 +- openmc/plots.py | 4 +- openmc/settings.py | 3 +- openmc/tallies.py | 3 +- .../adj_cell_rotation/inputs_true.dat | 32 +- .../asymmetric_lattice/inputs_true.dat | 92 +- .../cpp_driver/inputs_true.dat | 32 +- .../create_fission_neutrons/inputs_true.dat | 26 +- .../dagmc/external/inputs_true.dat | 16 +- .../dagmc/legacy/inputs_true.dat | 16 +- .../dagmc/refl/inputs_true.dat | 4 +- .../dagmc/universes/inputs_true.dat | 50 +- .../dagmc/uwuw/inputs_true.dat | 4 +- .../last_step_reference_materials.xml | 2082 ++++++++--------- .../diff_tally/inputs_true.dat | 116 +- .../distribmat/inputs_true.dat | 36 +- .../eigenvalue_genperbatch/inputs_true.dat | 10 +- .../energy_cutoff/inputs_true.dat | 22 +- .../energy_laws/inputs_true.dat | 16 +- .../external_moab/inputs_true.dat | 72 +- .../filter_cellfrom/inputs_true.dat | 64 +- .../filter_cellinstance/inputs_true.dat | 28 +- .../filter_energyfun/inputs_true.dat | 8 +- .../filter_mesh/inputs_true.dat | 30 +- .../filter_meshborn/inputs_true.dat | 8 +- .../filter_musurface/inputs_true.dat | 14 +- .../filter_translations/inputs_true.dat | 34 +- .../fixed_source/inputs_true.dat | 12 +- tests/regression_tests/ifp/inputs_true.dat | 10 +- .../iso_in_lab/inputs_true.dat | 106 +- .../lattice_distribmat/False/inputs_true.dat | 46 +- .../lattice_distribmat/True/inputs_true.dat | 88 +- .../lattice_hex_coincident/inputs_true.dat | 70 +- .../lattice_hex_x/inputs_true.dat | 70 +- .../lattice_multiple/inputs_true.dat | 30 +- .../lattice_rotated/inputs_true.dat | 34 +- .../regression_tests/mg_basic/inputs_true.dat | 30 +- .../mg_basic_delayed/inputs_true.dat | 28 +- .../mg_convert/inputs_true.dat | 14 +- .../mg_legendre/inputs_true.dat | 8 +- .../mg_max_order/inputs_true.dat | 8 +- .../mg_survival_biasing/inputs_true.dat | 8 +- .../mg_tallies/inputs_true.dat | 8 +- .../mg_temperature_multi/inputs_true.dat | 24 +- .../mgxs_library_ce_to_mg/inputs_true.dat | 54 +- .../inputs_true.dat | 54 +- .../mgxs_library_condense/inputs_true.dat | 54 +- .../mgxs_library_correction/inputs_true.dat | 54 +- .../mgxs_library_distribcell/inputs_true.dat | 62 +- .../mgxs_library_hdf5/inputs_true.dat | 54 +- .../mgxs_library_histogram/inputs_true.dat | 54 +- .../mgxs_library_mesh/inputs_true.dat | 30 +- .../mgxs_library_no_nuclides/inputs_true.dat | 54 +- .../mgxs_library_nuclides/inputs_true.dat | 54 +- .../inputs_true.dat | 54 +- .../adj_cell_rotation_inputs_true.dat | 32 +- .../model_xml/energy_laws_inputs_true.dat | 16 +- .../lattice_multiple_inputs_true.dat | 30 +- .../photon_production_inputs_true.dat | 16 +- .../multipole/inputs_true.dat | 26 +- .../regression_tests/ncrystal/inputs_true.dat | 14 +- .../regression_tests/periodic/inputs_true.dat | 28 +- .../periodic_6fold/inputs_true.dat | 22 +- .../periodic_hex/inputs_true.dat | 18 +- .../photon_production/inputs_true.dat | 16 +- .../photon_production_fission/inputs_true.dat | 10 +- .../photon_source/inputs_true.dat | 14 +- .../pulse_height/inputs_true.dat | 16 +- .../inputs_true.dat | 32 +- .../random_ray_adjoint_k_eff/inputs_true.dat | 74 +- .../infinite_medium/inputs_true.dat | 30 +- .../material_wise/inputs_true.dat | 30 +- .../stochastic_slab/inputs_true.dat | 30 +- .../inputs_true.dat | 30 +- .../cell/inputs_true.dat | 32 +- .../material/inputs_true.dat | 32 +- .../universe/inputs_true.dat | 32 +- .../linear/inputs_true.dat | 32 +- .../linear_xy/inputs_true.dat | 32 +- .../flat/inputs_true.dat | 32 +- .../linear/inputs_true.dat | 32 +- .../False/inputs_true.dat | 32 +- .../True/inputs_true.dat | 32 +- .../flat/inputs_true.dat | 80 +- .../linear_xy/inputs_true.dat | 80 +- .../random_ray_halton_samples/inputs_true.dat | 74 +- .../random_ray_k_eff/inputs_true.dat | 74 +- .../random_ray_k_eff_mesh/inputs_true.dat | 74 +- .../random_ray_linear/linear/inputs_true.dat | 74 +- .../linear_xy/inputs_true.dat | 74 +- .../inputs_true.dat | 32 +- .../random_ray_void/flat/inputs_true.dat | 32 +- .../random_ray_void/linear/inputs_true.dat | 32 +- .../hybrid/inputs_true.dat | 32 +- .../naive/inputs_true.dat | 32 +- .../simulation_averaged/inputs_true.dat | 32 +- .../hybrid/inputs_true.dat | 32 +- .../naive/inputs_true.dat | 32 +- .../simulation_averaged/inputs_true.dat | 32 +- .../resonance_scattering/inputs_true.dat | 16 +- .../salphabeta/inputs_true.dat | 60 +- .../score_current/inputs_true.dat | 30 +- tests/regression_tests/source/inputs_true.dat | 102 +- .../source_dlopen/inputs_true.dat | 14 +- .../inputs_true.dat | 14 +- tests/regression_tests/stride/inputs_true.dat | 10 +- .../surface_source/inputs_true_read_h5.dat | 8 +- .../surface_source/inputs_true_read_mcpl.dat | 8 +- .../surface_source/inputs_true_write_h5.dat | 10 +- .../surface_source/inputs_true_write_mcpl.dat | 10 +- .../case-01/inputs_true.dat | 54 +- .../case-02/inputs_true.dat | 54 +- .../case-03/inputs_true.dat | 54 +- .../case-04/inputs_true.dat | 54 +- .../case-05/inputs_true.dat | 54 +- .../case-06/inputs_true.dat | 54 +- .../case-07/inputs_true.dat | 54 +- .../case-08/inputs_true.dat | 54 +- .../case-09/inputs_true.dat | 54 +- .../case-10/inputs_true.dat | 54 +- .../case-11/inputs_true.dat | 54 +- .../case-12/inputs_true.dat | 42 +- .../case-13/inputs_true.dat | 42 +- .../case-14/inputs_true.dat | 42 +- .../case-15/inputs_true.dat | 42 +- .../case-16/inputs_true.dat | 42 +- .../case-17/inputs_true.dat | 42 +- .../case-18/inputs_true.dat | 42 +- .../case-19/inputs_true.dat | 42 +- .../case-20/inputs_true.dat | 42 +- .../case-21/inputs_true.dat | 42 +- .../case-a01/inputs_true.dat | 54 +- .../case-d01/inputs_true.dat | 16 +- .../case-d02/inputs_true.dat | 16 +- .../case-d03/inputs_true.dat | 16 +- .../case-d04/inputs_true.dat | 16 +- .../case-d05/inputs_true.dat | 16 +- .../case-d06/inputs_true.dat | 16 +- .../case-d07/inputs_true.dat | 42 +- .../case-d08/inputs_true.dat | 42 +- .../case-e01/inputs_true.dat | 54 +- .../case-e02/inputs_true.dat | 54 +- .../case-e03/inputs_true.dat | 42 +- .../surface_tally/inputs_true.dat | 36 +- .../regression_tests/tallies/inputs_true.dat | 108 +- .../tally_aggregation/inputs_true.dat | 30 +- .../tally_arithmetic/inputs_true.dat | 20 +- .../tally_slice_merge/inputs_true.dat | 106 +- .../time_cutoff/inputs_true.dat | 4 +- tests/regression_tests/torus/inputs_true.dat | 28 +- .../torus/large_major/inputs_true.dat | 16 +- .../inputs_true.dat | 8 +- tests/regression_tests/triso/inputs_true.dat | 718 +++--- .../unstructured_mesh/inputs_true.dat | 74 +- .../unstructured_mesh/inputs_true0.dat | 74 +- .../unstructured_mesh/inputs_true1.dat | 74 +- .../unstructured_mesh/inputs_true10.dat | 74 +- .../unstructured_mesh/inputs_true11.dat | 74 +- .../unstructured_mesh/inputs_true12.dat | 74 +- .../unstructured_mesh/inputs_true13.dat | 74 +- .../unstructured_mesh/inputs_true14.dat | 74 +- .../unstructured_mesh/inputs_true15.dat | 74 +- .../unstructured_mesh/inputs_true2.dat | 74 +- .../unstructured_mesh/inputs_true3.dat | 74 +- .../unstructured_mesh/inputs_true4.dat | 101 +- .../unstructured_mesh/inputs_true5.dat | 101 +- .../unstructured_mesh/inputs_true6.dat | 101 +- .../unstructured_mesh/inputs_true7.dat | 101 +- .../unstructured_mesh/inputs_true8.dat | 74 +- .../unstructured_mesh/inputs_true9.dat | 74 +- tests/regression_tests/void/inputs_true.dat | 106 +- .../volume_calc/inputs_true.dat | 32 +- .../volume_calc/inputs_true_mg.dat | 32 +- .../weightwindows/inputs_true.dat | 46 +- .../weightwindows_fw_cadis/inputs_true.dat | 32 +- .../flat/inputs_true.dat | 32 +- .../linear/inputs_true.dat | 32 +- 180 files changed, 5006 insertions(+), 5035 deletions(-) diff --git a/openmc/_xml.py b/openmc/_xml.py index 17389a82f..05412128d 100644 --- a/openmc/_xml.py +++ b/openmc/_xml.py @@ -63,23 +63,6 @@ def get_text(elem, name, default=None): return child.text if child is not None else default -def reorder_attributes(root): - """Sort attributes in XML to preserve pre-Python 3.8 behavior - - Parameters - ---------- - root : lxml.etree._Element - Root element - - """ - for el in root.iter(): - attrib = el.attrib - if len(attrib) > 1: - # adjust attribute order, e.g. by sorting - attribs = sorted(attrib.items()) - attrib.clear() - attrib.update(attribs) - def get_elem_tuple(elem, name, dtype=int): """Helper function to get a tuple of values from an elem diff --git a/openmc/data/library.py b/openmc/data/library.py index a6ce1bbd3..bec538c06 100644 --- a/openmc/data/library.py +++ b/openmc/data/library.py @@ -5,7 +5,7 @@ import h5py import lxml.etree as ET import openmc -from openmc._xml import clean_indentation, reorder_attributes +from openmc._xml import clean_indentation class DataLibrary(list): @@ -132,7 +132,6 @@ class DataLibrary(list): clean_indentation(root) # Write XML file - reorder_attributes(root) # TODO: Remove when support is Python 3.8+ tree = ET.ElementTree(root) tree.write(str(path), xml_declaration=True, encoding='utf-8', method='xml') diff --git a/openmc/geometry.py b/openmc/geometry.py index f56b9b6fe..8496fb23a 100644 --- a/openmc/geometry.py +++ b/openmc/geometry.py @@ -140,7 +140,6 @@ class Geometry: # Clean the indentation in the file to be user-readable xml.clean_indentation(element) - xml.reorder_attributes(element) # TODO: Remove when support is Python 3.8+ return element diff --git a/openmc/material.py b/openmc/material.py index cec74af62..db67b709c 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -17,7 +17,7 @@ import h5py import openmc import openmc.data import openmc.checkvalue as cv -from ._xml import clean_indentation, reorder_attributes +from ._xml import clean_indentation from .mixin import IDManagerMixin from .utility_funcs import input_path from . import waste @@ -1919,7 +1919,6 @@ class Materials(cv.CheckedList): clean_indentation(element, level=level+1) element.tail = element.tail.strip(' ') file.write((level+1)*spaces_per_level*' ') - reorder_attributes(element) # TODO: Remove when support is Python 3.8+ file.write(ET.tostring(element, encoding="unicode")) # Write the elements. @@ -1928,7 +1927,6 @@ class Materials(cv.CheckedList): clean_indentation(element, level=level+1) element.tail = element.tail.strip(' ') file.write((level+1)*spaces_per_level*' ') - reorder_attributes(element) # TODO: Remove when support is Python 3.8+ file.write(ET.tostring(element, encoding="unicode")) # Write the closing tag for the root element. diff --git a/openmc/plots.py b/openmc/plots.py index 9e097e2b9..34dde84e4 100644 --- a/openmc/plots.py +++ b/openmc/plots.py @@ -10,7 +10,7 @@ import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike -from ._xml import clean_indentation, get_elem_tuple, reorder_attributes, get_text +from ._xml import clean_indentation, get_elem_tuple, get_text from .mixin import IDManagerMixin _BASES = {'xy', 'xz', 'yz'} @@ -1857,8 +1857,6 @@ class Plots(cv.CheckedList): # Clean the indentation in the file to be user-readable clean_indentation(self._plots_file) - # TODO: Remove when support is Python 3.8+ - reorder_attributes(self._plots_file) return self._plots_file diff --git a/openmc/settings.py b/openmc/settings.py index 36eaec6cb..327faf544 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -11,7 +11,7 @@ import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike from openmc.stats.multivariate import MeshSpatial -from ._xml import clean_indentation, get_text, reorder_attributes +from ._xml import clean_indentation, get_text from .mesh import _read_meshes, RegularMesh, MeshBase from .source import SourceBase, MeshSource, IndependentSource from .utility_funcs import input_path @@ -2201,7 +2201,6 @@ class Settings: # Clean the indentation in the file to be user-readable clean_indentation(element) - reorder_attributes(element) # TODO: Remove when support is Python 3.8+ return element diff --git a/openmc/tallies.py b/openmc/tallies.py index 06de0205c..3a5b42519 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -15,7 +15,7 @@ import scipy.sparse as sps import openmc import openmc.checkvalue as cv -from ._xml import clean_indentation, reorder_attributes, get_text +from ._xml import clean_indentation, get_text from .mixin import IDManagerMixin from .mesh import MeshBase @@ -3329,7 +3329,6 @@ class Tallies(cv.CheckedList): # Clean the indentation in the file to be user-readable clean_indentation(element) - reorder_attributes(element) # TODO: Remove when support is Python 3.8+ return element diff --git a/tests/regression_tests/adj_cell_rotation/inputs_true.dat b/tests/regression_tests/adj_cell_rotation/inputs_true.dat index 7e2a0cf62..18c0552ce 100644 --- a/tests/regression_tests/adj_cell_rotation/inputs_true.dat +++ b/tests/regression_tests/adj_cell_rotation/inputs_true.dat @@ -1,35 +1,35 @@ - - - + + + - - + + - - - - - - - - - - + + + + + + + + + + eigenvalue 10000 10 5 - + -4.0 -4.0 -4.0 4.0 4.0 4.0 diff --git a/tests/regression_tests/asymmetric_lattice/inputs_true.dat b/tests/regression_tests/asymmetric_lattice/inputs_true.dat index 302ef24c2..ee3d68907 100644 --- a/tests/regression_tests/asymmetric_lattice/inputs_true.dat +++ b/tests/regression_tests/asymmetric_lattice/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - + + + + + - + @@ -47,7 +47,7 @@ - + @@ -62,7 +62,7 @@ - + @@ -77,7 +77,7 @@ - + @@ -92,7 +92,7 @@ - + @@ -107,7 +107,7 @@ - + @@ -122,7 +122,7 @@ - + @@ -135,7 +135,7 @@ - + @@ -149,7 +149,7 @@ - + @@ -157,7 +157,7 @@ - + 1.26 1.26 17 17 @@ -190,25 +190,25 @@ 8 8 8 7 7 7 - - - - - - - - - - - - + + + + + + + + + + + + eigenvalue 100 10 5 - + -32 -32 0 32 32 32 diff --git a/tests/regression_tests/cpp_driver/inputs_true.dat b/tests/regression_tests/cpp_driver/inputs_true.dat index 5d067cb68..fd450428a 100644 --- a/tests/regression_tests/cpp_driver/inputs_true.dat +++ b/tests/regression_tests/cpp_driver/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - + + - - - + + + - - + + 4.0 4.0 2 2 @@ -29,12 +29,12 @@ 2 2 2 2 - - - - - - + + + + + + eigenvalue diff --git a/tests/regression_tests/create_fission_neutrons/inputs_true.dat b/tests/regression_tests/create_fission_neutrons/inputs_true.dat index 9e44a0224..47e8c3830 100644 --- a/tests/regression_tests/create_fission_neutrons/inputs_true.dat +++ b/tests/regression_tests/create_fission_neutrons/inputs_true.dat @@ -1,30 +1,30 @@ - - - - + + + + - - - - - - - + + + + + + + fixed source 100 10 - + -1 -1 -1 1 1 1 - + false diff --git a/tests/regression_tests/dagmc/external/inputs_true.dat b/tests/regression_tests/dagmc/external/inputs_true.dat index 31f4c1f88..8a6c6fe74 100644 --- a/tests/regression_tests/dagmc/external/inputs_true.dat +++ b/tests/regression_tests/dagmc/external/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - - + + + - + eigenvalue 100 5 0 - + -4 -4 -4 4 4 4 diff --git a/tests/regression_tests/dagmc/legacy/inputs_true.dat b/tests/regression_tests/dagmc/legacy/inputs_true.dat index b06516cb1..ad2f8e54d 100644 --- a/tests/regression_tests/dagmc/legacy/inputs_true.dat +++ b/tests/regression_tests/dagmc/legacy/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - - + + + - + eigenvalue 100 5 0 - + -4 -4 -4 4 4 4 diff --git a/tests/regression_tests/dagmc/refl/inputs_true.dat b/tests/regression_tests/dagmc/refl/inputs_true.dat index 979eeb492..58cb9e66f 100644 --- a/tests/regression_tests/dagmc/refl/inputs_true.dat +++ b/tests/regression_tests/dagmc/refl/inputs_true.dat @@ -3,14 +3,14 @@ - + eigenvalue 100 5 0 - + -4 -4 -4 4 4 4 diff --git a/tests/regression_tests/dagmc/universes/inputs_true.dat b/tests/regression_tests/dagmc/universes/inputs_true.dat index 4b5be3612..2fa79d831 100644 --- a/tests/regression_tests/dagmc/universes/inputs_true.dat +++ b/tests/regression_tests/dagmc/universes/inputs_true.dat @@ -1,33 +1,33 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - + + 24.0 24.0 2 2 @@ -36,12 +36,12 @@ 1 1 1 1 - - - - - - + + + + + + eigenvalue diff --git a/tests/regression_tests/dagmc/uwuw/inputs_true.dat b/tests/regression_tests/dagmc/uwuw/inputs_true.dat index d7e4a12aa..01082cb23 100644 --- a/tests/regression_tests/dagmc/uwuw/inputs_true.dat +++ b/tests/regression_tests/dagmc/uwuw/inputs_true.dat @@ -3,14 +3,14 @@ - + eigenvalue 100 5 0 - + -4 -4 -4 4 4 4 diff --git a/tests/regression_tests/deplete_with_transport/last_step_reference_materials.xml b/tests/regression_tests/deplete_with_transport/last_step_reference_materials.xml index f61595dd9..242e2e7db 100644 --- a/tests/regression_tests/deplete_with_transport/last_step_reference_materials.xml +++ b/tests/regression_tests/deplete_with_transport/last_step_reference_materials.xml @@ -1,1049 +1,1049 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + - + - - - + + + diff --git a/tests/regression_tests/diff_tally/inputs_true.dat b/tests/regression_tests/diff_tally/inputs_true.dat index 3ec4154e8..19356b64a 100644 --- a/tests/regression_tests/diff_tally/inputs_true.dat +++ b/tests/regression_tests/diff_tally/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - + + + + + - + @@ -47,7 +47,7 @@ - + @@ -62,7 +62,7 @@ - + @@ -77,7 +77,7 @@ - + @@ -92,7 +92,7 @@ - + @@ -107,7 +107,7 @@ - + @@ -122,7 +122,7 @@ - + @@ -135,7 +135,7 @@ - + @@ -149,8 +149,8 @@ - - + + @@ -174,9 +174,9 @@ - + - + 1.26 1.26 17 17 @@ -277,30 +277,30 @@ 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue 100 3 0 - + -160 -160 -183 160 160 183 @@ -429,10 +429,10 @@ nu-fission scatter 5 - - - - - + + + + + diff --git a/tests/regression_tests/distribmat/inputs_true.dat b/tests/regression_tests/distribmat/inputs_true.dat index ade86999d..35b3b5b9f 100644 --- a/tests/regression_tests/distribmat/inputs_true.dat +++ b/tests/regression_tests/distribmat/inputs_true.dat @@ -2,24 +2,24 @@ - - - + + + - - - + + + - - - + + + - + 2.0 2.0 1 @@ -29,30 +29,30 @@ 11 11 11 11 - - - - - + + + + + eigenvalue 1000 5 0 - + -1 -1 -1 1 1 1 - + 400 400 0 0 0 7 7 - + 400 400 0 0 0 7 7 diff --git a/tests/regression_tests/eigenvalue_genperbatch/inputs_true.dat b/tests/regression_tests/eigenvalue_genperbatch/inputs_true.dat index a3e67d62f..15b810a62 100644 --- a/tests/regression_tests/eigenvalue_genperbatch/inputs_true.dat +++ b/tests/regression_tests/eigenvalue_genperbatch/inputs_true.dat @@ -1,14 +1,14 @@ - - - + + + - + eigenvalue @@ -16,7 +16,7 @@ 7 3 3 - + -4.0 -4.0 -4.0 4.0 4.0 4.0 diff --git a/tests/regression_tests/energy_cutoff/inputs_true.dat b/tests/regression_tests/energy_cutoff/inputs_true.dat index af8f86b67..557cb7a3b 100644 --- a/tests/regression_tests/energy_cutoff/inputs_true.dat +++ b/tests/regression_tests/energy_cutoff/inputs_true.dat @@ -2,28 +2,28 @@ - - + + - - - - - - - + + + + + + + fixed source 100 10 - + -1 -1 -1 1 1 1 - + 4.0 diff --git a/tests/regression_tests/energy_laws/inputs_true.dat b/tests/regression_tests/energy_laws/inputs_true.dat index 4d8e825d1..8c5191217 100644 --- a/tests/regression_tests/energy_laws/inputs_true.dat +++ b/tests/regression_tests/energy_laws/inputs_true.dat @@ -1,18 +1,18 @@ - - - - - - - + + + + + + + - + eigenvalue diff --git a/tests/regression_tests/external_moab/inputs_true.dat b/tests/regression_tests/external_moab/inputs_true.dat index 23b656bce..ed035f897 100644 --- a/tests/regression_tests/external_moab/inputs_true.dat +++ b/tests/regression_tests/external_moab/inputs_true.dat @@ -1,63 +1,63 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 100 10 - + 0.0 0.0 0.0 - + 15000000.0 1.0 - + test_mesh_tets.h5m diff --git a/tests/regression_tests/filter_cellfrom/inputs_true.dat b/tests/regression_tests/filter_cellfrom/inputs_true.dat index b85f63c6e..20d0d69d4 100644 --- a/tests/regression_tests/filter_cellfrom/inputs_true.dat +++ b/tests/regression_tests/filter_cellfrom/inputs_true.dat @@ -1,54 +1,54 @@ - - - - - - - + + + + + + + - - - + + + - - - - - + + + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 2000 15 5 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/filter_cellinstance/inputs_true.dat b/tests/regression_tests/filter_cellinstance/inputs_true.dat index b17cc0eb5..2677d7ad2 100644 --- a/tests/regression_tests/filter_cellinstance/inputs_true.dat +++ b/tests/regression_tests/filter_cellinstance/inputs_true.dat @@ -1,22 +1,22 @@ - - - + + + - - + + - + - + 2 2 4 4 @@ -27,19 +27,19 @@ 3 3 2 3 3 3 3 2 - - - - - - + + + + + + eigenvalue 1000 5 0 - + 0.0 0.0 0.0 diff --git a/tests/regression_tests/filter_energyfun/inputs_true.dat b/tests/regression_tests/filter_energyfun/inputs_true.dat index 4b7b74d28..b7a70290f 100644 --- a/tests/regression_tests/filter_energyfun/inputs_true.dat +++ b/tests/regression_tests/filter_energyfun/inputs_true.dat @@ -1,14 +1,14 @@ - - - + + + - + eigenvalue diff --git a/tests/regression_tests/filter_mesh/inputs_true.dat b/tests/regression_tests/filter_mesh/inputs_true.dat index 4995749bb..10f70a720 100644 --- a/tests/regression_tests/filter_mesh/inputs_true.dat +++ b/tests/regression_tests/filter_mesh/inputs_true.dat @@ -1,28 +1,28 @@ - - - + + + - - + + - - - - - - - - - - + + + + + + + + + + eigenvalue diff --git a/tests/regression_tests/filter_meshborn/inputs_true.dat b/tests/regression_tests/filter_meshborn/inputs_true.dat index 3ba38d56e..a94646ec8 100644 --- a/tests/regression_tests/filter_meshborn/inputs_true.dat +++ b/tests/regression_tests/filter_meshborn/inputs_true.dat @@ -2,19 +2,19 @@ - - + + - + fixed source 2000 8 - + 0.0 -10.0 -10.0 10.0 10.0 10.0 diff --git a/tests/regression_tests/filter_musurface/inputs_true.dat b/tests/regression_tests/filter_musurface/inputs_true.dat index 031f62159..6db8543c2 100644 --- a/tests/regression_tests/filter_musurface/inputs_true.dat +++ b/tests/regression_tests/filter_musurface/inputs_true.dat @@ -1,20 +1,20 @@ - - - + + + - - + + - - + + eigenvalue diff --git a/tests/regression_tests/filter_translations/inputs_true.dat b/tests/regression_tests/filter_translations/inputs_true.dat index 5004c3217..41ae9b6dc 100644 --- a/tests/regression_tests/filter_translations/inputs_true.dat +++ b/tests/regression_tests/filter_translations/inputs_true.dat @@ -1,28 +1,28 @@ - - - + + + - - + + - - - - - - - - - - + + + + + + + + + + eigenvalue @@ -57,10 +57,10 @@ 2 - + 3 - + 4 diff --git a/tests/regression_tests/fixed_source/inputs_true.dat b/tests/regression_tests/fixed_source/inputs_true.dat index 0fdb1466e..a36741775 100644 --- a/tests/regression_tests/fixed_source/inputs_true.dat +++ b/tests/regression_tests/fixed_source/inputs_true.dat @@ -1,21 +1,21 @@ - - - - + + + + - + fixed source 100 10 - + 0.0 0.0 0.0 diff --git a/tests/regression_tests/ifp/inputs_true.dat b/tests/regression_tests/ifp/inputs_true.dat index a3a3f1d77..2d69b29ab 100644 --- a/tests/regression_tests/ifp/inputs_true.dat +++ b/tests/regression_tests/ifp/inputs_true.dat @@ -1,21 +1,21 @@ - - - + + + - + eigenvalue 1000 20 5 - + -10.0 -10.0 -10.0 10.0 10.0 10.0 diff --git a/tests/regression_tests/iso_in_lab/inputs_true.dat b/tests/regression_tests/iso_in_lab/inputs_true.dat index bb6494ada..adfcf7e51 100644 --- a/tests/regression_tests/iso_in_lab/inputs_true.dat +++ b/tests/regression_tests/iso_in_lab/inputs_true.dat @@ -1,44 +1,44 @@ - - - - - - - + + + + + + + U234 U235 U238 Xe135 O16 - - - - - - + + + + + + Zr90 Zr91 Zr92 Zr94 Zr96 - - - - - + + + + + H1 O16 B10 B11 - - - - - + + + + + H1 O16 B10 B11 - + @@ -52,7 +52,7 @@ Fe54 Fe56 Fe57 Fe58 Ni58 Ni60 Mn55 Cr52 C0 Cu63 - + @@ -68,7 +68,7 @@ H1 O16 B10 B11 Fe54 Fe56 Fe57 Fe58 Ni58 Mn55 Cr52 - + @@ -84,7 +84,7 @@ H1 O16 B10 B11 Fe54 Fe56 Fe57 Fe58 Ni58 Mn55 Cr52 - + @@ -100,7 +100,7 @@ H1 O16 B10 B11 Fe54 Fe56 Fe57 Fe58 Ni58 Mn55 Cr52 - + @@ -116,7 +116,7 @@ H1 O16 B10 B11 Fe54 Fe56 Fe57 Fe58 Ni58 Mn55 Cr52 - + @@ -132,7 +132,7 @@ H1 O16 B10 B11 Fe54 Fe56 Fe57 Fe58 Ni58 Mn55 Cr52 - + @@ -146,7 +146,7 @@ H1 O16 B10 B11 Zr90 Zr91 Zr92 Zr94 Zr96 - + @@ -161,8 +161,8 @@ - - + + @@ -186,9 +186,9 @@ - + - + 1.26 1.26 17 17 @@ -289,30 +289,30 @@ 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue 100 10 5 - + -160 -160 -183 160 160 183 diff --git a/tests/regression_tests/lattice_distribmat/False/inputs_true.dat b/tests/regression_tests/lattice_distribmat/False/inputs_true.dat index d39a10369..783989057 100644 --- a/tests/regression_tests/lattice_distribmat/False/inputs_true.dat +++ b/tests/regression_tests/lattice_distribmat/False/inputs_true.dat @@ -1,26 +1,26 @@ - - - - + + + + - - - + + + - - - - - + + + + + 1.0 1.0 1 @@ -53,17 +53,17 @@ 1 - - - - - - - - - - - + + + + + + + + + + + eigenvalue diff --git a/tests/regression_tests/lattice_distribmat/True/inputs_true.dat b/tests/regression_tests/lattice_distribmat/True/inputs_true.dat index 450306a0c..aec3a5400 100644 --- a/tests/regression_tests/lattice_distribmat/True/inputs_true.dat +++ b/tests/regression_tests/lattice_distribmat/True/inputs_true.dat @@ -1,59 +1,59 @@ - - - - + + + + - - - - + + + + - - - - + + + + - - - - + + + + - - - + + + - - - + + + - - - + + + - - - + + + - - - - - + + + + + 1.0 1.0 8 @@ -86,17 +86,17 @@ 8 - - - - - - - - - - - + + + + + + + + + + + eigenvalue diff --git a/tests/regression_tests/lattice_hex_coincident/inputs_true.dat b/tests/regression_tests/lattice_hex_coincident/inputs_true.dat index ac82de0ad..fafc03da1 100644 --- a/tests/regression_tests/lattice_hex_coincident/inputs_true.dat +++ b/tests/regression_tests/lattice_hex_coincident/inputs_true.dat @@ -1,45 +1,45 @@ - + - + - - + + - - - - - + + + + + - - + + - - - - - + + + + + - - - - + + + + - - + + 1.4 3
0.0 0.0
@@ -50,25 +50,25 @@ 2 2 2 - - - - - - - - - - - - + + + + + + + + + + + + eigenvalue 1000 5 2 - + -0.9899494936611666 -0.9899494936611666 0.0 0.9899494936611666 0.9899494936611666 10.0 diff --git a/tests/regression_tests/lattice_hex_x/inputs_true.dat b/tests/regression_tests/lattice_hex_x/inputs_true.dat index 252fbfc0b..b6536c6a8 100644 --- a/tests/regression_tests/lattice_hex_x/inputs_true.dat +++ b/tests/regression_tests/lattice_hex_x/inputs_true.dat @@ -1,32 +1,32 @@ - + - - - + + + - - - - + + + + - - - + + + - - - - - + + + + + @@ -42,8 +42,8 @@ - - + + 1.235 5.0 4
0.0 0.0 5.0
@@ -91,29 +91,29 @@ 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + eigenvalue 1000 10 5 - + -13.62546635287517 -13.62546635287517 0.0 13.62546635287517 13.62546635287517 10.0 diff --git a/tests/regression_tests/lattice_multiple/inputs_true.dat b/tests/regression_tests/lattice_multiple/inputs_true.dat index b249d97c4..06abef582 100644 --- a/tests/regression_tests/lattice_multiple/inputs_true.dat +++ b/tests/regression_tests/lattice_multiple/inputs_true.dat @@ -1,15 +1,15 @@ - - - - + + + + - - - + + + @@ -18,8 +18,8 @@ - - + + 1.2 1.2 1 @@ -37,12 +37,12 @@ 4 4 4 4 - - - - - - + + + + + + eigenvalue diff --git a/tests/regression_tests/lattice_rotated/inputs_true.dat b/tests/regression_tests/lattice_rotated/inputs_true.dat index 1b7c74870..e53b93f93 100644 --- a/tests/regression_tests/lattice_rotated/inputs_true.dat +++ b/tests/regression_tests/lattice_rotated/inputs_true.dat @@ -1,18 +1,18 @@ - - - + + + - - - + + + - - - + + + @@ -22,8 +22,8 @@ - - + + 1.25 @@ -51,18 +51,18 @@ 1 1 1 1 1 1 1 1 - - - - - + + + + + eigenvalue 1000 5 0 - + 0.0 0.0 0.0 diff --git a/tests/regression_tests/mg_basic/inputs_true.dat b/tests/regression_tests/mg_basic/inputs_true.dat index 8c6faaf07..aa2c2fa0a 100644 --- a/tests/regression_tests/mg_basic/inputs_true.dat +++ b/tests/regression_tests/mg_basic/inputs_true.dat @@ -3,29 +3,29 @@ 2g.h5 - + - + - + - + - + - - + + @@ -35,20 +35,20 @@ - - - - - - - + + + + + + + eigenvalue 1000 10 5 - + 0.0 -1000.0 -1000.0 154.90833333333333 1000.0 1000.0 diff --git a/tests/regression_tests/mg_basic_delayed/inputs_true.dat b/tests/regression_tests/mg_basic_delayed/inputs_true.dat index e0bcad15c..cc3f2cfb2 100644 --- a/tests/regression_tests/mg_basic_delayed/inputs_true.dat +++ b/tests/regression_tests/mg_basic_delayed/inputs_true.dat @@ -3,27 +3,27 @@ 2g.h5 - + - + - + - + - + - + @@ -34,20 +34,20 @@ - - - - - - - + + + + + + + eigenvalue 1000 10 5 - + 0.0 -1000.0 -1000.0 154.90833333333333 1000.0 1000.0 diff --git a/tests/regression_tests/mg_convert/inputs_true.dat b/tests/regression_tests/mg_convert/inputs_true.dat index 4e51ec80c..3b1f511e6 100644 --- a/tests/regression_tests/mg_convert/inputs_true.dat +++ b/tests/regression_tests/mg_convert/inputs_true.dat @@ -3,23 +3,23 @@ mgxs.h5 - + - - - - - + + + + + eigenvalue 100 10 5 - + -5 -5 -5 5 5 5 diff --git a/tests/regression_tests/mg_legendre/inputs_true.dat b/tests/regression_tests/mg_legendre/inputs_true.dat index 34ff7b630..81362f20a 100644 --- a/tests/regression_tests/mg_legendre/inputs_true.dat +++ b/tests/regression_tests/mg_legendre/inputs_true.dat @@ -3,21 +3,21 @@ 2g.h5 - + - - + + eigenvalue 1000 10 5 - + 0.0 -1000.0 -1000.0 929.45 1000.0 1000.0 diff --git a/tests/regression_tests/mg_max_order/inputs_true.dat b/tests/regression_tests/mg_max_order/inputs_true.dat index b6d70dc4c..c8f42d1a3 100644 --- a/tests/regression_tests/mg_max_order/inputs_true.dat +++ b/tests/regression_tests/mg_max_order/inputs_true.dat @@ -3,21 +3,21 @@ 2g.h5 - + - - + + eigenvalue 1000 10 5 - + 0.0 -1000.0 -1000.0 929.45 1000.0 1000.0 diff --git a/tests/regression_tests/mg_survival_biasing/inputs_true.dat b/tests/regression_tests/mg_survival_biasing/inputs_true.dat index 6529c60d8..bee69729d 100644 --- a/tests/regression_tests/mg_survival_biasing/inputs_true.dat +++ b/tests/regression_tests/mg_survival_biasing/inputs_true.dat @@ -3,21 +3,21 @@ 2g.h5 - + - - + + eigenvalue 1000 10 5 - + 0.0 -1000.0 -1000.0 929.45 1000.0 1000.0 diff --git a/tests/regression_tests/mg_tallies/inputs_true.dat b/tests/regression_tests/mg_tallies/inputs_true.dat index c526b65a2..f4f154244 100644 --- a/tests/regression_tests/mg_tallies/inputs_true.dat +++ b/tests/regression_tests/mg_tallies/inputs_true.dat @@ -3,21 +3,21 @@ 2g.h5 - + - - + + eigenvalue 1000 10 5 - + 0.0 -1000.0 -1000.0 929.45 1000.0 1000.0 diff --git a/tests/regression_tests/mg_temperature_multi/inputs_true.dat b/tests/regression_tests/mg_temperature_multi/inputs_true.dat index 0c452cd52..b84a6782b 100644 --- a/tests/regression_tests/mg_temperature_multi/inputs_true.dat +++ b/tests/regression_tests/mg_temperature_multi/inputs_true.dat @@ -3,31 +3,31 @@ mgxs.h5 - + - + - - - - - - - - - + + + + + + + + + eigenvalue 1000 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/mgxs_library_ce_to_mg/inputs_true.dat b/tests/regression_tests/mgxs_library_ce_to_mg/inputs_true.dat index 6c071263f..2f6dde1ab 100644 --- a/tests/regression_tests/mgxs_library_ce_to_mg/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_ce_to_mg/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/inputs_true.dat b/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/inputs_true.dat index ad3d50974..e1f330cf9 100644 --- a/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/mgxs_library_condense/inputs_true.dat b/tests/regression_tests/mgxs_library_condense/inputs_true.dat index 8606e9fdd..4451d214c 100644 --- a/tests/regression_tests/mgxs_library_condense/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_condense/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/mgxs_library_correction/inputs_true.dat b/tests/regression_tests/mgxs_library_correction/inputs_true.dat index ea2d1b714..bb463778f 100644 --- a/tests/regression_tests/mgxs_library_correction/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_correction/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/mgxs_library_distribcell/inputs_true.dat b/tests/regression_tests/mgxs_library_distribcell/inputs_true.dat index f1a605334..e3826cc18 100644 --- a/tests/regression_tests/mgxs_library_distribcell/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_distribcell/inputs_true.dat @@ -1,38 +1,38 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - + + + + + + + 1.26 1.26 17 17 @@ -56,19 +56,19 @@ 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - - - - - - + + + + + + eigenvalue 100 10 5 - + -10.71 -10.71 -1 10.71 10.71 1 diff --git a/tests/regression_tests/mgxs_library_hdf5/inputs_true.dat b/tests/regression_tests/mgxs_library_hdf5/inputs_true.dat index 8606e9fdd..4451d214c 100644 --- a/tests/regression_tests/mgxs_library_hdf5/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_hdf5/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/mgxs_library_histogram/inputs_true.dat b/tests/regression_tests/mgxs_library_histogram/inputs_true.dat index 013fcd0fa..94c656418 100644 --- a/tests/regression_tests/mgxs_library_histogram/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_histogram/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/mgxs_library_mesh/inputs_true.dat b/tests/regression_tests/mgxs_library_mesh/inputs_true.dat index 1ecb7a2d3..5a6e8a20a 100644 --- a/tests/regression_tests/mgxs_library_mesh/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_mesh/inputs_true.dat @@ -1,28 +1,28 @@ - - - + + + - - + + - - - - - - - - - - + + + + + + + + + + eigenvalue diff --git a/tests/regression_tests/mgxs_library_no_nuclides/inputs_true.dat b/tests/regression_tests/mgxs_library_no_nuclides/inputs_true.dat index 5cad36b7e..af09268cd 100644 --- a/tests/regression_tests/mgxs_library_no_nuclides/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_no_nuclides/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/mgxs_library_nuclides/inputs_true.dat b/tests/regression_tests/mgxs_library_nuclides/inputs_true.dat index 9b3a22510..c35e57f0e 100644 --- a/tests/regression_tests/mgxs_library_nuclides/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_nuclides/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/mgxs_library_specific_nuclides/inputs_true.dat b/tests/regression_tests/mgxs_library_specific_nuclides/inputs_true.dat index 1372741c9..dd9d1ceb0 100644 --- a/tests/regression_tests/mgxs_library_specific_nuclides/inputs_true.dat +++ b/tests/regression_tests/mgxs_library_specific_nuclides/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 diff --git a/tests/regression_tests/model_xml/adj_cell_rotation_inputs_true.dat b/tests/regression_tests/model_xml/adj_cell_rotation_inputs_true.dat index 7e2a0cf62..18c0552ce 100644 --- a/tests/regression_tests/model_xml/adj_cell_rotation_inputs_true.dat +++ b/tests/regression_tests/model_xml/adj_cell_rotation_inputs_true.dat @@ -1,35 +1,35 @@ - - - + + + - - + + - - - - - - - - - - + + + + + + + + + + eigenvalue 10000 10 5 - + -4.0 -4.0 -4.0 4.0 4.0 4.0 diff --git a/tests/regression_tests/model_xml/energy_laws_inputs_true.dat b/tests/regression_tests/model_xml/energy_laws_inputs_true.dat index 4d8e825d1..8c5191217 100644 --- a/tests/regression_tests/model_xml/energy_laws_inputs_true.dat +++ b/tests/regression_tests/model_xml/energy_laws_inputs_true.dat @@ -1,18 +1,18 @@ - - - - - - - + + + + + + + - + eigenvalue diff --git a/tests/regression_tests/model_xml/lattice_multiple_inputs_true.dat b/tests/regression_tests/model_xml/lattice_multiple_inputs_true.dat index b249d97c4..06abef582 100644 --- a/tests/regression_tests/model_xml/lattice_multiple_inputs_true.dat +++ b/tests/regression_tests/model_xml/lattice_multiple_inputs_true.dat @@ -1,15 +1,15 @@ - - - - + + + + - - - + + + @@ -18,8 +18,8 @@ - - + + 1.2 1.2 1 @@ -37,12 +37,12 @@ 4 4 4 4 - - - - - - + + + + + + eigenvalue diff --git a/tests/regression_tests/model_xml/photon_production_inputs_true.dat b/tests/regression_tests/model_xml/photon_production_inputs_true.dat index 10f0bad98..07eebaa3e 100644 --- a/tests/regression_tests/model_xml/photon_production_inputs_true.dat +++ b/tests/regression_tests/model_xml/photon_production_inputs_true.dat @@ -2,28 +2,28 @@ - - + + - - - - + + + + fixed source 10000 1 - + 0 0 0 - + 14000000.0 1.0 diff --git a/tests/regression_tests/multipole/inputs_true.dat b/tests/regression_tests/multipole/inputs_true.dat index 7bea66930..22a351240 100644 --- a/tests/regression_tests/multipole/inputs_true.dat +++ b/tests/regression_tests/multipole/inputs_true.dat @@ -2,21 +2,21 @@ - - - + + + - - - + + + - + 2.0 2.0 1 @@ -26,18 +26,18 @@ 11 11 11 11 - - - - - + + + + + eigenvalue 1000 5 0 - + -1 -1 -1 1 1 1 diff --git a/tests/regression_tests/ncrystal/inputs_true.dat b/tests/regression_tests/ncrystal/inputs_true.dat index ecbc3c54f..81ee2e312 100644 --- a/tests/regression_tests/ncrystal/inputs_true.dat +++ b/tests/regression_tests/ncrystal/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - + + fixed source 100000 10 - + 0 0 -20 - + 0.012 1.0 diff --git a/tests/regression_tests/periodic/inputs_true.dat b/tests/regression_tests/periodic/inputs_true.dat index 65e1b5ce3..9183db3c4 100644 --- a/tests/regression_tests/periodic/inputs_true.dat +++ b/tests/regression_tests/periodic/inputs_true.dat @@ -2,33 +2,33 @@ - - - + + + - - - + + + - - - - - - - + + + + + + + eigenvalue 1000 4 0 - + 0 0 0 5 5 0 diff --git a/tests/regression_tests/periodic_6fold/inputs_true.dat b/tests/regression_tests/periodic_6fold/inputs_true.dat index f7f413d09..075cffc12 100644 --- a/tests/regression_tests/periodic_6fold/inputs_true.dat +++ b/tests/regression_tests/periodic_6fold/inputs_true.dat @@ -2,30 +2,30 @@ - - - + + + - - - + + + - - - - + + + + eigenvalue 1000 4 0 - + 0 0 0 5 5 0 diff --git a/tests/regression_tests/periodic_hex/inputs_true.dat b/tests/regression_tests/periodic_hex/inputs_true.dat index 188c8dfa9..e65af3d94 100644 --- a/tests/regression_tests/periodic_hex/inputs_true.dat +++ b/tests/regression_tests/periodic_hex/inputs_true.dat @@ -1,19 +1,19 @@ - - - + + + - - - - - - + + + + + + eigenvalue diff --git a/tests/regression_tests/photon_production/inputs_true.dat b/tests/regression_tests/photon_production/inputs_true.dat index 10f0bad98..07eebaa3e 100644 --- a/tests/regression_tests/photon_production/inputs_true.dat +++ b/tests/regression_tests/photon_production/inputs_true.dat @@ -2,28 +2,28 @@ - - + + - - - - + + + + fixed source 10000 1 - + 0 0 0 - + 14000000.0 1.0 diff --git a/tests/regression_tests/photon_production_fission/inputs_true.dat b/tests/regression_tests/photon_production_fission/inputs_true.dat index fa379b39e..11a194e3c 100644 --- a/tests/regression_tests/photon_production_fission/inputs_true.dat +++ b/tests/regression_tests/photon_production_fission/inputs_true.dat @@ -1,21 +1,21 @@ - - - + + + - + eigenvalue 1000 5 2 - + 0 0 0 diff --git a/tests/regression_tests/photon_source/inputs_true.dat b/tests/regression_tests/photon_source/inputs_true.dat index 3d2e05243..adaa5fb42 100644 --- a/tests/regression_tests/photon_source/inputs_true.dat +++ b/tests/regression_tests/photon_source/inputs_true.dat @@ -2,22 +2,22 @@ - - - - - + + + + + - + fixed source 10000 1 - + 0 0 0 diff --git a/tests/regression_tests/pulse_height/inputs_true.dat b/tests/regression_tests/pulse_height/inputs_true.dat index 544ddb097..590928e43 100644 --- a/tests/regression_tests/pulse_height/inputs_true.dat +++ b/tests/regression_tests/pulse_height/inputs_true.dat @@ -2,22 +2,22 @@ - - - + + + - - - - + + + + fixed source 100 5 - + 0.0 0.0 0.0 diff --git a/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat b/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat index 65ffd5af7..30e62a885 100644 --- a/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat +++ b/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 500 10 5 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat b/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat index 725702a49..cd4e92aa1 100644 --- a/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat +++ b/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat @@ -3,32 +3,32 @@ mgxs.h5 - + - + - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + 0.126 0.126 10 10 @@ -53,23 +53,23 @@ 2 2 2 5 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue @@ -80,7 +80,7 @@ 100.0 20.0 - + -1.26 -1.26 -1 1.26 1.26 1 diff --git a/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat index 02be4ea7a..464c89a5d 100644 --- a/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat @@ -2,36 +2,36 @@ mgxs.h5 - - + + - + - + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 @@ -41,7 +41,7 @@ multi-group - + -0.63 -0.63 -1.0 0.63 0.63 1.0 diff --git a/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat index 02be4ea7a..464c89a5d 100644 --- a/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat @@ -2,36 +2,36 @@ mgxs.h5 - - + + - + - + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 @@ -41,7 +41,7 @@ multi-group - + -0.63 -0.63 -1.0 0.63 0.63 1.0 diff --git a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat index 02be4ea7a..464c89a5d 100644 --- a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat @@ -2,36 +2,36 @@ mgxs.h5 - - + + - + - + - - - - - - - - - + + + + + + + + + eigenvalue 100 10 5 - + -0.63 -0.63 -1 0.63 0.63 1 @@ -41,7 +41,7 @@ multi-group - + -0.63 -0.63 -1.0 0.63 0.63 1.0 diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat b/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat index 4d4ed76dc..47325ebd7 100644 --- a/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat +++ b/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat @@ -2,36 +2,36 @@ mgxs.h5 - - + + - + - + - - - - - - - - - + + + + + + + + + eigenvalue 100 20 15 - + -0.63 -0.63 -1 0.63 0.63 1 @@ -41,7 +41,7 @@ multi-group - + -0.63 -0.63 -1.0 0.63 0.63 1.0 diff --git a/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat index d6ca8918c..4b8af76aa 100644 --- a/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 10 5 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat index 7fae491ae..82fe48b61 100644 --- a/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 10 5 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat index 75d84efe9..c4fd06f42 100644 --- a/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 10 5 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat index 6ef3f0871..4085b0c7a 100644 --- a/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 40 20 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat index 805c53fe6..ff085d2fb 100644 --- a/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 40 20 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat index 67c2ffc15..12c4d74ed 100644 --- a/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 30 15 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat index 10b7c74f1..07adb1ff5 100644 --- a/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 30 15 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat index 559cff0f0..ab077ae8a 100644 --- a/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 10 5 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat index 75d84efe9..c4fd06f42 100644 --- a/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 10 5 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat index 0bf4cfdc9..a124b5e3c 100644 --- a/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat @@ -3,34 +3,34 @@ mgxs.h5 - + - + - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + 0.126 0.126 10 10 @@ -71,30 +71,30 @@ 2 12 12 13 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + fixed source 30 125 100 - + 1.134 -1.26 -1.0 1.26 -1.134 1.0 @@ -110,7 +110,7 @@ 40.0 40.0 - + -1.26 -1.26 -1 1.26 1.26 1 diff --git a/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat index f7572a072..cc557afb6 100644 --- a/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat @@ -3,34 +3,34 @@ mgxs.h5 - + - + - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + 0.126 0.126 10 10 @@ -71,30 +71,30 @@ 2 12 12 13 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + fixed source 30 125 100 - + 1.134 -1.26 -1.0 1.26 -1.134 1.0 @@ -110,7 +110,7 @@ 40.0 40.0 - + -1.26 -1.26 -1 1.26 1.26 1 diff --git a/tests/regression_tests/random_ray_halton_samples/inputs_true.dat b/tests/regression_tests/random_ray_halton_samples/inputs_true.dat index 624ab495f..3f058e45c 100644 --- a/tests/regression_tests/random_ray_halton_samples/inputs_true.dat +++ b/tests/regression_tests/random_ray_halton_samples/inputs_true.dat @@ -3,32 +3,32 @@ mgxs.h5 - + - + - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + 0.126 0.126 10 10 @@ -53,23 +53,23 @@ 2 2 2 5 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue @@ -80,7 +80,7 @@ 100.0 20.0 - + -1.26 -1.26 -1 1.26 1.26 1 diff --git a/tests/regression_tests/random_ray_k_eff/inputs_true.dat b/tests/regression_tests/random_ray_k_eff/inputs_true.dat index a2b058f2b..33c9cac33 100644 --- a/tests/regression_tests/random_ray_k_eff/inputs_true.dat +++ b/tests/regression_tests/random_ray_k_eff/inputs_true.dat @@ -3,32 +3,32 @@ mgxs.h5 - + - + - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + 0.126 0.126 10 10 @@ -53,23 +53,23 @@ 2 2 2 5 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue @@ -80,7 +80,7 @@ 100.0 20.0 - + -1.26 -1.26 -1 1.26 1.26 1 diff --git a/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat b/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat index cdc717198..f0822d9f9 100644 --- a/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat +++ b/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat @@ -3,32 +3,32 @@ mgxs.h5 - + - + - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + 0.126 0.126 10 10 @@ -53,23 +53,23 @@ 2 2 2 5 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue @@ -80,7 +80,7 @@ 100.0 20.0 - + -1.26 -1.26 -1 1.26 1.26 1 diff --git a/tests/regression_tests/random_ray_linear/linear/inputs_true.dat b/tests/regression_tests/random_ray_linear/linear/inputs_true.dat index 4df51bad5..006996557 100644 --- a/tests/regression_tests/random_ray_linear/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_linear/linear/inputs_true.dat @@ -3,32 +3,32 @@ mgxs.h5 - + - + - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + 0.126 0.126 10 10 @@ -53,23 +53,23 @@ 2 2 2 5 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue @@ -80,7 +80,7 @@ 100.0 20.0 - + -1.26 -1.26 -1 1.26 1.26 1 diff --git a/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat b/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat index 113771438..81527c479 100644 --- a/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat +++ b/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat @@ -3,32 +3,32 @@ mgxs.h5 - + - + - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + 0.126 0.126 10 10 @@ -53,23 +53,23 @@ 2 2 2 5 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue @@ -80,7 +80,7 @@ 100.0 20.0 - + -1.26 -1.26 -1 1.26 1.26 1 diff --git a/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat b/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat index 9c7cd4ab5..82ad979da 100644 --- a/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat +++ b/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 30 15 - + 2.5 2.5 2.5 @@ -206,7 +206,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_void/flat/inputs_true.dat b/tests/regression_tests/random_ray_void/flat/inputs_true.dat index 617a66053..ea8c22f0b 100644 --- a/tests/regression_tests/random_ray_void/flat/inputs_true.dat +++ b/tests/regression_tests/random_ray_void/flat/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 40 20 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_void/linear/inputs_true.dat b/tests/regression_tests/random_ray_void/linear/inputs_true.dat index 4b6a682d9..a089604ef 100644 --- a/tests/regression_tests/random_ray_void/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_void/linear/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 40 20 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat index 9c15ec97d..089534d74 100644 --- a/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 10 5 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat index 7d05f0978..56507df04 100644 --- a/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 10 5 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat index 301671e6d..0331b562c 100644 --- a/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 10 5 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat index 6440cca04..343833210 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 40 20 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat index fcf93b046..50be43eb3 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 40 20 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat index 1df3204a3..3d64ab978 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 40 20 - + 100.0 1.0 @@ -207,7 +207,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/resonance_scattering/inputs_true.dat b/tests/regression_tests/resonance_scattering/inputs_true.dat index dba4535c2..ebe6a5dbe 100644 --- a/tests/regression_tests/resonance_scattering/inputs_true.dat +++ b/tests/regression_tests/resonance_scattering/inputs_true.dat @@ -1,24 +1,24 @@ - - - - - - + + + + + + - + eigenvalue 1000 10 5 - + -4 -4 -4 4 4 4 diff --git a/tests/regression_tests/salphabeta/inputs_true.dat b/tests/regression_tests/salphabeta/inputs_true.dat index ef0e843c2..56f4be375 100644 --- a/tests/regression_tests/salphabeta/inputs_true.dat +++ b/tests/regression_tests/salphabeta/inputs_true.dat @@ -1,36 +1,36 @@ - - - - - + + + + + - - - - + + + + - - - - - + + + + + - - - - - - - - - - + + + + + + + + + + @@ -40,18 +40,18 @@ - - - - - + + + + + eigenvalue 400 5 0 - + -4 -4 -4 4 4 4 diff --git a/tests/regression_tests/score_current/inputs_true.dat b/tests/regression_tests/score_current/inputs_true.dat index ddbd6c24b..42c2d3df2 100644 --- a/tests/regression_tests/score_current/inputs_true.dat +++ b/tests/regression_tests/score_current/inputs_true.dat @@ -1,28 +1,28 @@ - - - + + + - - + + - - - - - - - - - - + + + + + + + + + + eigenvalue diff --git a/tests/regression_tests/source/inputs_true.dat b/tests/regression_tests/source/inputs_true.dat index e787f24d4..9f10b79d6 100644 --- a/tests/regression_tests/source/inputs_true.dat +++ b/tests/regression_tests/source/inputs_true.dat @@ -1,150 +1,150 @@ - - - + + + - + eigenvalue 1000 10 5 - + - + -4.0 -1.0 3.0 0.2 0.3 0.5 - + -2.0 0.0 2.0 0.2 0.3 0.2 - + -1.0 0.0 1.0 0.5 0.25 0.25 - + - + - + -4.0 -4.0 -4.0 4.0 4.0 4.0 - - + + - + 1.2 -2.3 0.781 - + 1.0 1.3894954943731377 1.93069772888325 2.6826957952797255 3.72759372031494 5.17947467923121 7.196856730011519 10.0 13.894954943731374 19.306977288832496 26.826957952797247 37.2759372031494 51.7947467923121 71.96856730011518 100.0 138.94954943731375 193.06977288832496 268.26957952797244 372.7593720314938 517.9474679231207 719.6856730011514 1000.0 1389.4954943731375 1930.6977288832495 2682.6957952797247 3727.593720314938 5179.474679231207 7196.856730011514 10000.0 13894.95494373136 19306.977288832495 26826.95795279722 37275.93720314938 51794.74679231213 71968.56730011514 100000.0 138949.5494373136 193069.77288832495 268269.5795279722 372759.3720314938 517947.4679231202 719685.6730011514 1000000.0 1389495.494373136 1930697.7288832497 2682695.7952797217 3727593.720314938 5179474.679231202 7196856.730011513 10000000.0 0.0 2.9086439299358713e-08 5.80533561806147e-08 8.67817193689187e-08 1.1515347785771536e-07 1.4305204600565115e-07 1.7036278261198208e-07 1.9697346200185813e-07 2.227747351856934e-07 2.4766057919761985e-07 2.715287327665956e-07 2.9428111652990295e-07 3.1582423606228735e-07 3.360695660646056e-07 3.549339141332686e-07 3.723397626156721e-07 3.882155871468592e-07 4.024961505584776e-07 4.151227709522976e-07 4.260435628367196e-07 4.3521365033538783e-07 4.4259535159179273e-07 4.4815833361210174e-07 4.5187973690993757e-07 4.5374426944091084e-07 4.5374426944091084e-07 4.5187973690993757e-07 4.4815833361210174e-07 4.4259535159179273e-07 4.352136503353879e-07 4.2604356283671966e-07 4.1512277095229767e-07 4.0249615055847764e-07 3.8821558714685926e-07 3.723397626156722e-07 3.5493391413326864e-07 3.360695660646057e-07 3.158242360622874e-07 2.942811165299031e-07 2.715287327665957e-07 2.4766057919762e-07 2.2277473518569352e-07 1.9697346200185819e-07 1.7036278261198226e-07 1.4305204600565126e-07 1.1515347785771556e-07 8.678171936891881e-08 5.805335618061493e-08 2.9086439299358858e-08 5.559621115282002e-23 - - - + + + 0.7071067811865476 0.0 -0.7071067811865475 0.3 0.4 0.3 - + - + 1.0 1.3894954943731377 1.93069772888325 2.6826957952797255 3.72759372031494 5.17947467923121 7.196856730011519 10.0 13.894954943731374 19.306977288832496 26.826957952797247 37.2759372031494 51.7947467923121 71.96856730011518 100.0 138.94954943731375 193.06977288832496 268.26957952797244 372.7593720314938 517.9474679231207 719.6856730011514 1000.0 1389.4954943731375 1930.6977288832495 2682.6957952797247 3727.593720314938 5179.474679231207 7196.856730011514 10000.0 13894.95494373136 19306.977288832495 26826.95795279722 37275.93720314938 51794.74679231213 71968.56730011514 100000.0 138949.5494373136 193069.77288832495 268269.5795279722 372759.3720314938 517947.4679231202 719685.6730011514 1000000.0 1389495.494373136 1930697.7288832497 2682695.7952797217 3727593.720314938 5179474.679231202 7196856.730011513 10000000.0 0.0 2.9086439299358713e-08 5.80533561806147e-08 8.67817193689187e-08 1.1515347785771536e-07 1.4305204600565115e-07 1.7036278261198208e-07 1.9697346200185813e-07 2.227747351856934e-07 2.4766057919761985e-07 2.715287327665956e-07 2.9428111652990295e-07 3.1582423606228735e-07 3.360695660646056e-07 3.549339141332686e-07 3.723397626156721e-07 3.882155871468592e-07 4.024961505584776e-07 4.151227709522976e-07 4.260435628367196e-07 4.3521365033538783e-07 4.4259535159179273e-07 4.4815833361210174e-07 4.5187973690993757e-07 4.5374426944091084e-07 4.5374426944091084e-07 4.5187973690993757e-07 4.4815833361210174e-07 4.4259535159179273e-07 4.352136503353879e-07 4.2604356283671966e-07 4.1512277095229767e-07 4.0249615055847764e-07 3.8821558714685926e-07 3.723397626156722e-07 3.5493391413326864e-07 3.360695660646057e-07 3.158242360622874e-07 2.942811165299031e-07 2.715287327665957e-07 2.4766057919762e-07 2.2277473518569352e-07 1.9697346200185819e-07 1.7036278261198226e-07 1.4305204600565126e-07 1.1515347785771556e-07 8.678171936891881e-08 5.805335618061493e-08 2.9086439299358858e-08 5.559621115282002e-23 - - - - - + + + + + -2.0 0.0 2.0 0.2 0.3 0.2 - + 1.0 1.3894954943731377 1.93069772888325 2.6826957952797255 3.72759372031494 5.17947467923121 7.196856730011519 10.0 13.894954943731374 19.306977288832496 26.826957952797247 37.2759372031494 51.7947467923121 71.96856730011518 100.0 138.94954943731375 193.06977288832496 268.26957952797244 372.7593720314938 517.9474679231207 719.6856730011514 1000.0 1389.4954943731375 1930.6977288832495 2682.6957952797247 3727.593720314938 5179.474679231207 7196.856730011514 10000.0 13894.95494373136 19306.977288832495 26826.95795279722 37275.93720314938 51794.74679231213 71968.56730011514 100000.0 138949.5494373136 193069.77288832495 268269.5795279722 372759.3720314938 517947.4679231202 719685.6730011514 1000000.0 1389495.494373136 1930697.7288832497 2682695.7952797217 3727593.720314938 5179474.679231202 7196856.730011513 10000000.0 0.0 2.9086439299358713e-08 5.80533561806147e-08 8.67817193689187e-08 1.1515347785771536e-07 1.4305204600565115e-07 1.7036278261198208e-07 1.9697346200185813e-07 2.227747351856934e-07 2.4766057919761985e-07 2.715287327665956e-07 2.9428111652990295e-07 3.1582423606228735e-07 3.360695660646056e-07 3.549339141332686e-07 3.723397626156721e-07 3.882155871468592e-07 4.024961505584776e-07 4.151227709522976e-07 4.260435628367196e-07 4.3521365033538783e-07 4.4259535159179273e-07 4.4815833361210174e-07 4.5187973690993757e-07 4.5374426944091084e-07 4.5374426944091084e-07 4.5187973690993757e-07 4.4815833361210174e-07 4.4259535159179273e-07 4.352136503353879e-07 4.2604356283671966e-07 4.1512277095229767e-07 4.0249615055847764e-07 3.8821558714685926e-07 3.723397626156722e-07 3.5493391413326864e-07 3.360695660646057e-07 3.158242360622874e-07 2.942811165299031e-07 2.715287327665957e-07 2.4766057919762e-07 2.2277473518569352e-07 1.9697346200185819e-07 1.7036278261198226e-07 1.4305204600565126e-07 1.1515347785771556e-07 8.678171936891881e-08 5.805335618061493e-08 2.9086439299358858e-08 5.559621115282002e-23 - - - - - + + + + + -2.0 0.0 2.0 0.2 0.3 0.2 - + - + - + 1.0 1.3894954943731377 1.93069772888325 2.6826957952797255 3.72759372031494 5.17947467923121 7.196856730011519 10.0 13.894954943731374 19.306977288832496 26.826957952797247 37.2759372031494 51.7947467923121 71.96856730011518 100.0 138.94954943731375 193.06977288832496 268.26957952797244 372.7593720314938 517.9474679231207 719.6856730011514 1000.0 1389.4954943731375 1930.6977288832495 2682.6957952797247 3727.593720314938 5179.474679231207 7196.856730011514 10000.0 13894.95494373136 19306.977288832495 26826.95795279722 37275.93720314938 51794.74679231213 71968.56730011514 100000.0 138949.5494373136 193069.77288832495 268269.5795279722 372759.3720314938 517947.4679231202 719685.6730011514 1000000.0 1389495.494373136 1930697.7288832497 2682695.7952797217 3727593.720314938 5179474.679231202 7196856.730011513 10000000.0 0.0 2.9086439299358713e-08 5.80533561806147e-08 8.67817193689187e-08 1.1515347785771536e-07 1.4305204600565115e-07 1.7036278261198208e-07 1.9697346200185813e-07 2.227747351856934e-07 2.4766057919761985e-07 2.715287327665956e-07 2.9428111652990295e-07 3.1582423606228735e-07 3.360695660646056e-07 3.549339141332686e-07 3.723397626156721e-07 3.882155871468592e-07 4.024961505584776e-07 4.151227709522976e-07 4.260435628367196e-07 4.3521365033538783e-07 4.4259535159179273e-07 4.4815833361210174e-07 4.5187973690993757e-07 4.5374426944091084e-07 4.5374426944091084e-07 4.5187973690993757e-07 4.4815833361210174e-07 4.4259535159179273e-07 4.352136503353879e-07 4.2604356283671966e-07 4.1512277095229767e-07 4.0249615055847764e-07 3.8821558714685926e-07 3.723397626156722e-07 3.5493391413326864e-07 3.360695660646057e-07 3.158242360622874e-07 2.942811165299031e-07 2.715287327665957e-07 2.4766057919762e-07 2.2277473518569352e-07 1.9697346200185819e-07 1.7036278261198226e-07 1.4305204600565126e-07 1.1515347785771556e-07 8.678171936891881e-08 5.805335618061493e-08 2.9086439299358858e-08 5.559621115282002e-23 - - - + + + 0.7071067811865476 0.0 -0.7071067811865475 0.3 0.4 0.3 - + - + - + - + 1.0 1.3894954943731377 1.93069772888325 2.6826957952797255 3.72759372031494 5.17947467923121 7.196856730011519 10.0 13.894954943731374 19.306977288832496 26.826957952797247 37.2759372031494 51.7947467923121 71.96856730011518 100.0 138.94954943731375 193.06977288832496 268.26957952797244 372.7593720314938 517.9474679231207 719.6856730011514 1000.0 1389.4954943731375 1930.6977288832495 2682.6957952797247 3727.593720314938 5179.474679231207 7196.856730011514 10000.0 13894.95494373136 19306.977288832495 26826.95795279722 37275.93720314938 51794.74679231213 71968.56730011514 100000.0 138949.5494373136 193069.77288832495 268269.5795279722 372759.3720314938 517947.4679231202 719685.6730011514 1000000.0 1389495.494373136 1930697.7288832497 2682695.7952797217 3727593.720314938 5179474.679231202 7196856.730011513 10000000.0 0.0 2.9086439299358713e-08 5.80533561806147e-08 8.67817193689187e-08 1.1515347785771536e-07 1.4305204600565115e-07 1.7036278261198208e-07 1.9697346200185813e-07 2.227747351856934e-07 2.4766057919761985e-07 2.715287327665956e-07 2.9428111652990295e-07 3.1582423606228735e-07 3.360695660646056e-07 3.549339141332686e-07 3.723397626156721e-07 3.882155871468592e-07 4.024961505584776e-07 4.151227709522976e-07 4.260435628367196e-07 4.3521365033538783e-07 4.4259535159179273e-07 4.4815833361210174e-07 4.5187973690993757e-07 4.5374426944091084e-07 4.5374426944091084e-07 4.5187973690993757e-07 4.4815833361210174e-07 4.4259535159179273e-07 4.352136503353879e-07 4.2604356283671966e-07 4.1512277095229767e-07 4.0249615055847764e-07 3.8821558714685926e-07 3.723397626156722e-07 3.5493391413326864e-07 3.360695660646057e-07 3.158242360622874e-07 2.942811165299031e-07 2.715287327665957e-07 2.4766057919762e-07 2.2277473518569352e-07 1.9697346200185819e-07 1.7036278261198226e-07 1.4305204600565126e-07 1.1515347785771556e-07 8.678171936891881e-08 5.805335618061493e-08 2.9086439299358858e-08 5.559621115282002e-23 - diff --git a/tests/regression_tests/source_dlopen/inputs_true.dat b/tests/regression_tests/source_dlopen/inputs_true.dat index 28d1e06e2..9b4601d9f 100644 --- a/tests/regression_tests/source_dlopen/inputs_true.dat +++ b/tests/regression_tests/source_dlopen/inputs_true.dat @@ -2,23 +2,23 @@ - - - - - + + + + + - + fixed source 1000 10 0 - + diff --git a/tests/regression_tests/source_parameterized_dlopen/inputs_true.dat b/tests/regression_tests/source_parameterized_dlopen/inputs_true.dat index 6cf3473f9..088d65ada 100644 --- a/tests/regression_tests/source_parameterized_dlopen/inputs_true.dat +++ b/tests/regression_tests/source_parameterized_dlopen/inputs_true.dat @@ -2,23 +2,23 @@ - - - - - + + + + + - + fixed source 1000 10 0 - + diff --git a/tests/regression_tests/stride/inputs_true.dat b/tests/regression_tests/stride/inputs_true.dat index f93ec33d1..ebae53c05 100644 --- a/tests/regression_tests/stride/inputs_true.dat +++ b/tests/regression_tests/stride/inputs_true.dat @@ -1,21 +1,21 @@ - - - + + + - + eigenvalue 1000 10 5 - + -4 -4 -4 4 4 4 diff --git a/tests/regression_tests/surface_source/inputs_true_read_h5.dat b/tests/regression_tests/surface_source/inputs_true_read_h5.dat index 14a55f0bf..321c11d42 100644 --- a/tests/regression_tests/surface_source/inputs_true_read_h5.dat +++ b/tests/regression_tests/surface_source/inputs_true_read_h5.dat @@ -7,10 +7,10 @@ - - - - + + + + fixed source diff --git a/tests/regression_tests/surface_source/inputs_true_read_mcpl.dat b/tests/regression_tests/surface_source/inputs_true_read_mcpl.dat index b8d8c575a..2ee76f618 100644 --- a/tests/regression_tests/surface_source/inputs_true_read_mcpl.dat +++ b/tests/regression_tests/surface_source/inputs_true_read_mcpl.dat @@ -7,10 +7,10 @@ - - - - + + + + fixed source diff --git a/tests/regression_tests/surface_source/inputs_true_write_h5.dat b/tests/regression_tests/surface_source/inputs_true_write_h5.dat index 5c85de631..10e3af0a7 100644 --- a/tests/regression_tests/surface_source/inputs_true_write_h5.dat +++ b/tests/regression_tests/surface_source/inputs_true_write_h5.dat @@ -7,16 +7,16 @@ - - - - + + + + fixed source 1000 10 - + 0 0 0 diff --git a/tests/regression_tests/surface_source/inputs_true_write_mcpl.dat b/tests/regression_tests/surface_source/inputs_true_write_mcpl.dat index c55223324..e9758144d 100644 --- a/tests/regression_tests/surface_source/inputs_true_write_mcpl.dat +++ b/tests/regression_tests/surface_source/inputs_true_write_mcpl.dat @@ -7,16 +7,16 @@ - - - - + + + + fixed source 1000 10 - + 0 0 0 diff --git a/tests/regression_tests/surface_source_write/case-01/inputs_true.dat b/tests/regression_tests/surface_source_write/case-01/inputs_true.dat index 7368debd5..2a67b03dd 100644 --- a/tests/regression_tests/surface_source_write/case-01/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-01/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-02/inputs_true.dat b/tests/regression_tests/surface_source_write/case-02/inputs_true.dat index 12f15499f..527f076b9 100644 --- a/tests/regression_tests/surface_source_write/case-02/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-02/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-03/inputs_true.dat b/tests/regression_tests/surface_source_write/case-03/inputs_true.dat index cd0f7deda..58c4e0a24 100644 --- a/tests/regression_tests/surface_source_write/case-03/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-03/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-04/inputs_true.dat b/tests/regression_tests/surface_source_write/case-04/inputs_true.dat index ac3c03e37..46701aea7 100644 --- a/tests/regression_tests/surface_source_write/case-04/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-04/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-05/inputs_true.dat b/tests/regression_tests/surface_source_write/case-05/inputs_true.dat index 143e85200..c420d797c 100644 --- a/tests/regression_tests/surface_source_write/case-05/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-05/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-06/inputs_true.dat b/tests/regression_tests/surface_source_write/case-06/inputs_true.dat index f2dc7ea35..e02d5e90c 100644 --- a/tests/regression_tests/surface_source_write/case-06/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-06/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-07/inputs_true.dat b/tests/regression_tests/surface_source_write/case-07/inputs_true.dat index a6107d16f..a4588c8d0 100644 --- a/tests/regression_tests/surface_source_write/case-07/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-07/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-08/inputs_true.dat b/tests/regression_tests/surface_source_write/case-08/inputs_true.dat index b87e2b207..ecf3a6a2e 100644 --- a/tests/regression_tests/surface_source_write/case-08/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-08/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-09/inputs_true.dat b/tests/regression_tests/surface_source_write/case-09/inputs_true.dat index f4f6ebd87..5d60f9dbe 100644 --- a/tests/regression_tests/surface_source_write/case-09/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-09/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-10/inputs_true.dat b/tests/regression_tests/surface_source_write/case-10/inputs_true.dat index 372e5c011..1940826c2 100644 --- a/tests/regression_tests/surface_source_write/case-10/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-10/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-11/inputs_true.dat b/tests/regression_tests/surface_source_write/case-11/inputs_true.dat index d5401dc87..a4feff1b1 100644 --- a/tests/regression_tests/surface_source_write/case-11/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-11/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-12/inputs_true.dat b/tests/regression_tests/surface_source_write/case-12/inputs_true.dat index cb8f87741..c069f425c 100644 --- a/tests/regression_tests/surface_source_write/case-12/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-12/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-13/inputs_true.dat b/tests/regression_tests/surface_source_write/case-13/inputs_true.dat index 23bbf0455..2a93fdb4d 100644 --- a/tests/regression_tests/surface_source_write/case-13/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-13/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-14/inputs_true.dat b/tests/regression_tests/surface_source_write/case-14/inputs_true.dat index 29acd94f2..893f8ddc1 100644 --- a/tests/regression_tests/surface_source_write/case-14/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-14/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-15/inputs_true.dat b/tests/regression_tests/surface_source_write/case-15/inputs_true.dat index c775f2f52..875a2fb0b 100644 --- a/tests/regression_tests/surface_source_write/case-15/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-15/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-16/inputs_true.dat b/tests/regression_tests/surface_source_write/case-16/inputs_true.dat index 969a8f31e..347855e90 100644 --- a/tests/regression_tests/surface_source_write/case-16/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-16/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-17/inputs_true.dat b/tests/regression_tests/surface_source_write/case-17/inputs_true.dat index 0a65db510..95d0a6712 100644 --- a/tests/regression_tests/surface_source_write/case-17/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-17/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-18/inputs_true.dat b/tests/regression_tests/surface_source_write/case-18/inputs_true.dat index 89df27b47..807c72ae6 100644 --- a/tests/regression_tests/surface_source_write/case-18/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-18/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-19/inputs_true.dat b/tests/regression_tests/surface_source_write/case-19/inputs_true.dat index 3ea7dbffe..42aa78a09 100644 --- a/tests/regression_tests/surface_source_write/case-19/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-19/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-20/inputs_true.dat b/tests/regression_tests/surface_source_write/case-20/inputs_true.dat index c3c768a3d..4c7a3f11d 100644 --- a/tests/regression_tests/surface_source_write/case-20/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-20/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-21/inputs_true.dat b/tests/regression_tests/surface_source_write/case-21/inputs_true.dat index 5dae8374d..71f9aae6a 100644 --- a/tests/regression_tests/surface_source_write/case-21/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-21/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-a01/inputs_true.dat b/tests/regression_tests/surface_source_write/case-a01/inputs_true.dat index 5cec1b76f..e9840be87 100644 --- a/tests/regression_tests/surface_source_write/case-a01/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-a01/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-d01/inputs_true.dat b/tests/regression_tests/surface_source_write/case-d01/inputs_true.dat index b5452080c..04703acfe 100644 --- a/tests/regression_tests/surface_source_write/case-d01/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-d01/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - - + + + - + eigenvalue 100 5 1 - + -4 -4 -20 4 4 20 diff --git a/tests/regression_tests/surface_source_write/case-d02/inputs_true.dat b/tests/regression_tests/surface_source_write/case-d02/inputs_true.dat index d6ca4143c..d8b4e6803 100644 --- a/tests/regression_tests/surface_source_write/case-d02/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-d02/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - - + + + - + eigenvalue 100 5 1 - + -4 -4 -20 4 4 20 diff --git a/tests/regression_tests/surface_source_write/case-d03/inputs_true.dat b/tests/regression_tests/surface_source_write/case-d03/inputs_true.dat index ba326c978..d769184aa 100644 --- a/tests/regression_tests/surface_source_write/case-d03/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-d03/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - - + + + - + eigenvalue 100 5 1 - + -4 -4 -20 4 4 20 diff --git a/tests/regression_tests/surface_source_write/case-d04/inputs_true.dat b/tests/regression_tests/surface_source_write/case-d04/inputs_true.dat index c309dd155..abefc2692 100644 --- a/tests/regression_tests/surface_source_write/case-d04/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-d04/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - - + + + - + eigenvalue 100 5 1 - + -4 -4 -20 4 4 20 diff --git a/tests/regression_tests/surface_source_write/case-d05/inputs_true.dat b/tests/regression_tests/surface_source_write/case-d05/inputs_true.dat index c49703f83..8b46b2b4e 100644 --- a/tests/regression_tests/surface_source_write/case-d05/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-d05/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - - + + + - + eigenvalue 100 5 1 - + -4 -4 -20 4 4 20 diff --git a/tests/regression_tests/surface_source_write/case-d06/inputs_true.dat b/tests/regression_tests/surface_source_write/case-d06/inputs_true.dat index 48db2c30d..ca52cf455 100644 --- a/tests/regression_tests/surface_source_write/case-d06/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-d06/inputs_true.dat @@ -1,26 +1,26 @@ - - - + + + - - - + + + - + eigenvalue 100 5 1 - + -4 -4 -20 4 4 20 diff --git a/tests/regression_tests/surface_source_write/case-d07/inputs_true.dat b/tests/regression_tests/surface_source_write/case-d07/inputs_true.dat index e2897125b..40c439fe6 100644 --- a/tests/regression_tests/surface_source_write/case-d07/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-d07/inputs_true.dat @@ -1,40 +1,40 @@ - - - + + + - - - + + + - + - - - - - - - - - - - - - + + + + + + + + + + + + + eigenvalue 100 5 1 - + -4 -4 -20 4 4 20 diff --git a/tests/regression_tests/surface_source_write/case-d08/inputs_true.dat b/tests/regression_tests/surface_source_write/case-d08/inputs_true.dat index 185b8629b..c81d21b97 100644 --- a/tests/regression_tests/surface_source_write/case-d08/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-d08/inputs_true.dat @@ -1,40 +1,40 @@ - - - + + + - - - + + + - + - - - - - - - - - - - - - + + + + + + + + + + + + + eigenvalue 100 5 1 - + -4 -4 -20 4 4 20 diff --git a/tests/regression_tests/surface_source_write/case-e01/inputs_true.dat b/tests/regression_tests/surface_source_write/case-e01/inputs_true.dat index ac3c03e37..46701aea7 100644 --- a/tests/regression_tests/surface_source_write/case-e01/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-e01/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-e02/inputs_true.dat b/tests/regression_tests/surface_source_write/case-e02/inputs_true.dat index a6107d16f..a4588c8d0 100644 --- a/tests/regression_tests/surface_source_write/case-e02/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-e02/inputs_true.dat @@ -1,47 +1,47 @@ - - - - - - - + + + + + + + - - - + + + - + - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_source_write/case-e03/inputs_true.dat b/tests/regression_tests/surface_source_write/case-e03/inputs_true.dat index 23bbf0455..2a93fdb4d 100644 --- a/tests/regression_tests/surface_source_write/case-e03/inputs_true.dat +++ b/tests/regression_tests/surface_source_write/case-e03/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - + + + - - - - - - - - - - + + + + + + + + + + eigenvalue 100 5 1 - + -2.0 -2.0 -2.0 2.0 2.0 2.0 diff --git a/tests/regression_tests/surface_tally/inputs_true.dat b/tests/regression_tests/surface_tally/inputs_true.dat index 192c2e89f..2b070c5a3 100644 --- a/tests/regression_tests/surface_tally/inputs_true.dat +++ b/tests/regression_tests/surface_tally/inputs_true.dat @@ -1,35 +1,35 @@ - - - - - + + + + + - - - - + + + + - - - - - - - - + + + + + + + + eigenvalue 1000 10 0 - + -0.62992 -0.62992 -1 0.62992 0.62992 1 diff --git a/tests/regression_tests/tallies/inputs_true.dat b/tests/regression_tests/tallies/inputs_true.dat index 2ce36c5df..40829f865 100644 --- a/tests/regression_tests/tallies/inputs_true.dat +++ b/tests/regression_tests/tallies/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - + + + + + - + @@ -47,7 +47,7 @@ - + @@ -62,7 +62,7 @@ - + @@ -77,7 +77,7 @@ - + @@ -92,7 +92,7 @@ - + @@ -107,7 +107,7 @@ - + @@ -122,7 +122,7 @@ - + @@ -135,7 +135,7 @@ - + @@ -149,8 +149,8 @@ - - + + @@ -174,9 +174,9 @@ - + - + 1.26 1.26 17 17 @@ -277,30 +277,30 @@ 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue 400 5 0 - + -160 -160 -183 160 160 183 @@ -342,7 +342,7 @@ 4 - + 4 diff --git a/tests/regression_tests/tally_aggregation/inputs_true.dat b/tests/regression_tests/tally_aggregation/inputs_true.dat index 9f4f95655..7351b230c 100644 --- a/tests/regression_tests/tally_aggregation/inputs_true.dat +++ b/tests/regression_tests/tally_aggregation/inputs_true.dat @@ -1,24 +1,24 @@ - - - - - - + + + + + + - - - + + + - + 1.2 1.2 1 @@ -28,11 +28,11 @@ 1 1 1 1 - - - - - + + + + + eigenvalue diff --git a/tests/regression_tests/tally_arithmetic/inputs_true.dat b/tests/regression_tests/tally_arithmetic/inputs_true.dat index 7669b4d03..2b5234c34 100644 --- a/tests/regression_tests/tally_arithmetic/inputs_true.dat +++ b/tests/regression_tests/tally_arithmetic/inputs_true.dat @@ -1,24 +1,24 @@ - - - - - + + + + + - - - + + + - - + + eigenvalue diff --git a/tests/regression_tests/tally_slice_merge/inputs_true.dat b/tests/regression_tests/tally_slice_merge/inputs_true.dat index 7159d833a..7a992cc39 100644 --- a/tests/regression_tests/tally_slice_merge/inputs_true.dat +++ b/tests/regression_tests/tally_slice_merge/inputs_true.dat @@ -1,40 +1,40 @@ - - - - - - - + + + + + + + - - - - - - + + + + + + - - - - - + + + + + - - - - - + + + + + - + @@ -47,7 +47,7 @@ - + @@ -62,7 +62,7 @@ - + @@ -77,7 +77,7 @@ - + @@ -92,7 +92,7 @@ - + @@ -107,7 +107,7 @@ - + @@ -122,7 +122,7 @@ - + @@ -135,7 +135,7 @@ - + @@ -149,8 +149,8 @@ - - + + @@ -174,9 +174,9 @@ - + - + 1.26 1.26 17 17 @@ -277,30 +277,30 @@ 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + eigenvalue 100 10 5 - + -160 -160 -183 160 160 183 diff --git a/tests/regression_tests/time_cutoff/inputs_true.dat b/tests/regression_tests/time_cutoff/inputs_true.dat index 7d3e94f50..e1102d475 100644 --- a/tests/regression_tests/time_cutoff/inputs_true.dat +++ b/tests/regression_tests/time_cutoff/inputs_true.dat @@ -4,13 +4,13 @@ - + fixed source 100 10 - + 0.0 0.0 0.0 diff --git a/tests/regression_tests/torus/inputs_true.dat b/tests/regression_tests/torus/inputs_true.dat index a5c7a8d7a..df4af1443 100644 --- a/tests/regression_tests/torus/inputs_true.dat +++ b/tests/regression_tests/torus/inputs_true.dat @@ -1,13 +1,13 @@ - - - + + + - - + + @@ -15,15 +15,15 @@ - - - - - - - - - + + + + + + + + + eigenvalue diff --git a/tests/regression_tests/torus/large_major/inputs_true.dat b/tests/regression_tests/torus/large_major/inputs_true.dat index fa7deb29a..513a8c67e 100644 --- a/tests/regression_tests/torus/large_major/inputs_true.dat +++ b/tests/regression_tests/torus/large_major/inputs_true.dat @@ -2,27 +2,27 @@ - - + + - - + + - - - + + + fixed source 1000 10 - + -1000.0 0 0 diff --git a/tests/regression_tests/trigger_statepoint_restart/inputs_true.dat b/tests/regression_tests/trigger_statepoint_restart/inputs_true.dat index 6f0b629eb..01755ad8b 100644 --- a/tests/regression_tests/trigger_statepoint_restart/inputs_true.dat +++ b/tests/regression_tests/trigger_statepoint_restart/inputs_true.dat @@ -1,14 +1,14 @@ - - - + + + - + eigenvalue diff --git a/tests/regression_tests/triso/inputs_true.dat b/tests/regression_tests/triso/inputs_true.dat index 37f37af78..c96684568 100644 --- a/tests/regression_tests/triso/inputs_true.dat +++ b/tests/regression_tests/triso/inputs_true.dat @@ -1,38 +1,38 @@ - - - - - - + + + + + + - - + + - - + + - - - - - + + + + + - - + + - - + + @@ -42,171 +42,171 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + @@ -253,187 +253,187 @@ 24 25 26 21 22 23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue 100 4 0 - + 0.0 0.0 0.0 diff --git a/tests/regression_tests/unstructured_mesh/inputs_true.dat b/tests/regression_tests/unstructured_mesh/inputs_true.dat index 07486d3e0..e7a485b4d 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_hexes.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true0.dat b/tests/regression_tests/unstructured_mesh/inputs_true0.dat index c6b28d890..2508c25b3 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true0.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true0.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets_w_holes.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true1.dat b/tests/regression_tests/unstructured_mesh/inputs_true1.dat index 40183c89b..04bbdb4b2 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true1.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true1.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true10.dat b/tests/regression_tests/unstructured_mesh/inputs_true10.dat index 81dfbdc52..169f0a6b4 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true10.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true10.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets_w_holes.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true11.dat b/tests/regression_tests/unstructured_mesh/inputs_true11.dat index b224a3ebc..8163750ca 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true11.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true11.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true12.dat b/tests/regression_tests/unstructured_mesh/inputs_true12.dat index a18aee627..be0655e98 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true12.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true12.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets_w_holes.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true13.dat b/tests/regression_tests/unstructured_mesh/inputs_true13.dat index 0e9123c90..42c0cc122 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true13.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true13.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true14.dat b/tests/regression_tests/unstructured_mesh/inputs_true14.dat index 9d4db4904..a27c7445d 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true14.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true14.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets_w_holes.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true15.dat b/tests/regression_tests/unstructured_mesh/inputs_true15.dat index eab97b952..c69bd15d0 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true15.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true15.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true2.dat b/tests/regression_tests/unstructured_mesh/inputs_true2.dat index 3521ac7b8..ba9d477b5 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true2.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true2.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets_w_holes.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true3.dat b/tests/regression_tests/unstructured_mesh/inputs_true3.dat index a376b401d..d840bfa09 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true3.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true3.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true4.dat b/tests/regression_tests/unstructured_mesh/inputs_true4.dat index 843632fdd..db8e37177 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true4.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true4.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - - + + + + + + + - - - - + + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source - 100 + 1000 10 - - - + + + 1.0 1.0 @@ -56,34 +56,33 @@ 0.0 1.0 - 15000000.0 1.0 - + 10 10 10 -10.0 -10.0 -10.0 10.0 10.0 10.0 - - test_mesh_tets_w_holes.exo + + test_mesh_tets_w_holes.e - - 9 + + 1 - - 10 + + 2 - - 9 + + 1 flux tracklength - - 10 + + 2 flux tracklength diff --git a/tests/regression_tests/unstructured_mesh/inputs_true5.dat b/tests/regression_tests/unstructured_mesh/inputs_true5.dat index dc9129d98..b2bbc7e16 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true5.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true5.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - - + + + + + + + - - - - + + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source - 100 + 1000 10 - - - + + + 1.0 1.0 @@ -56,34 +56,33 @@ 0.0 1.0 - 15000000.0 1.0 - + 10 10 10 -10.0 -10.0 -10.0 10.0 10.0 10.0 - - test_mesh_tets.exo + + test_mesh_tets.e - - 11 + + 1 - - 12 + + 2 - - 11 + + 1 flux tracklength - - 12 + + 2 flux tracklength diff --git a/tests/regression_tests/unstructured_mesh/inputs_true6.dat b/tests/regression_tests/unstructured_mesh/inputs_true6.dat index 82bc30703..d6ad0d98d 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true6.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true6.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - - + + + + + + + - - - - + + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source - 100 + 1000 10 - - - + + + 1.0 1.0 @@ -56,34 +56,33 @@ 0.0 1.0 - 15000000.0 1.0 - + 10 10 10 -10.0 -10.0 -10.0 10.0 10.0 10.0 - - test_mesh_tets_w_holes.exo + + test_mesh_tets_w_holes.e - - 13 + + 1 - - 14 + + 2 - - 13 + + 1 flux tracklength - - 14 + + 2 flux tracklength diff --git a/tests/regression_tests/unstructured_mesh/inputs_true7.dat b/tests/regression_tests/unstructured_mesh/inputs_true7.dat index b982c40d0..924790a8c 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true7.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true7.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - - + + + + + + + - - - - + + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source - 100 + 1000 10 - - - + + + 1.0 1.0 @@ -56,34 +56,33 @@ 0.0 1.0 - 15000000.0 1.0 - + 10 10 10 -10.0 -10.0 -10.0 10.0 10.0 10.0 - - test_mesh_tets.exo + + test_mesh_tets.e - - 15 + + 1 - - 16 + + 2 - - 15 + + 1 flux tracklength - - 16 + + 2 flux tracklength diff --git a/tests/regression_tests/unstructured_mesh/inputs_true8.dat b/tests/regression_tests/unstructured_mesh/inputs_true8.dat index 7994e1add..c04beb211 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true8.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true8.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets_w_holes.e diff --git a/tests/regression_tests/unstructured_mesh/inputs_true9.dat b/tests/regression_tests/unstructured_mesh/inputs_true9.dat index 4fff123d7..111898ff2 100644 --- a/tests/regression_tests/unstructured_mesh/inputs_true9.dat +++ b/tests/regression_tests/unstructured_mesh/inputs_true9.dat @@ -1,54 +1,54 @@ - - - + + + - - - - - - + + + + + + - - - + + + - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + fixed source 1000 10 - - - + + + 1.0 1.0 @@ -67,7 +67,7 @@ -10.0 -10.0 -10.0 10.0 10.0 10.0 - + test_mesh_tets.e diff --git a/tests/regression_tests/void/inputs_true.dat b/tests/regression_tests/void/inputs_true.dat index 7fee0779e..cd2d14206 100644 --- a/tests/regression_tests/void/inputs_true.dat +++ b/tests/regression_tests/void/inputs_true.dat @@ -2,8 +2,8 @@ - - + + @@ -58,62 +58,62 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + fixed source 1000 3 - + 0.0 0.0 0.0 diff --git a/tests/regression_tests/volume_calc/inputs_true.dat b/tests/regression_tests/volume_calc/inputs_true.dat index e3a8162e3..ed7024c57 100644 --- a/tests/regression_tests/volume_calc/inputs_true.dat +++ b/tests/regression_tests/volume_calc/inputs_true.dat @@ -2,27 +2,27 @@ - - - - + + + + - - - - + + + + - - - - - + + + + + volume @@ -53,7 +53,7 @@ 100 -1.0 -1.0 -6.0 1.0 1.0 6.0 - + material @@ -61,7 +61,7 @@ 100 -1.0 -1.0 -6.0 1.0 1.0 6.0 - + cell @@ -69,7 +69,7 @@ 100 -1.0 -1.0 -6.0 1.0 1.0 6.0 - + diff --git a/tests/regression_tests/volume_calc/inputs_true_mg.dat b/tests/regression_tests/volume_calc/inputs_true_mg.dat index 2ace5cd3c..127566084 100644 --- a/tests/regression_tests/volume_calc/inputs_true_mg.dat +++ b/tests/regression_tests/volume_calc/inputs_true_mg.dat @@ -3,26 +3,26 @@ mg_lib.h5 - - - - + + + + - - - - + + + + - - - - - + + + + + volume @@ -54,7 +54,7 @@ 100 -1.0 -1.0 -6.0 1.0 1.0 6.0 - + material @@ -62,7 +62,7 @@ 100 -1.0 -1.0 -6.0 1.0 1.0 6.0 - + cell @@ -70,7 +70,7 @@ 100 -1.0 -1.0 -6.0 1.0 1.0 6.0 - + diff --git a/tests/regression_tests/weightwindows/inputs_true.dat b/tests/regression_tests/weightwindows/inputs_true.dat index 91fec4af9..eb9393179 100644 --- a/tests/regression_tests/weightwindows/inputs_true.dat +++ b/tests/regression_tests/weightwindows/inputs_true.dat @@ -2,39 +2,39 @@ - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + - - + + fixed source 200 2 - + 0.001 0.001 0.001 diff --git a/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat index 586bbb120..448b4b145 100644 --- a/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 90 10 5 - + 100.0 1.0 @@ -222,7 +222,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat index ffb2ac112..d82aa6fae 100644 --- a/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 750 30 20 - + 100.0 1.0 @@ -222,7 +222,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 diff --git a/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat index 6aa91ca79..9e4b21d27 100644 --- a/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat @@ -3,24 +3,24 @@ mgxs.h5 - + - + - + - - - - - + + + + + 2.5 2.5 2.5 12 12 12 @@ -182,19 +182,19 @@ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 - - - - - - + + + + + + fixed source 750 30 20 - + 100.0 1.0 @@ -222,7 +222,7 @@ 500.0 100.0 - + 0.0 0.0 0.0 30.0 30.0 30.0 From e36c0aef2f9603cec8ad3b171b7667ed9ab773ff Mon Sep 17 00:00:00 2001 From: Boris Polania Date: Fri, 8 Aug 2025 07:09:24 -0700 Subject: [PATCH 089/373] Add stat:sum field to MCPL files for proper weight normalization (#3522) Co-authored-by: Paul Romano --- include/openmc/mcpl_interface.h | 13 ++- src/mcpl_interface.cpp | 36 +++++++ tests/cpp_unit_tests/CMakeLists.txt | 1 + tests/cpp_unit_tests/test_mcpl_stat_sum.cpp | 108 ++++++++++++++++++++ tests/unit_tests/test_mcpl_stat_sum.py | 69 +++++++++++++ 5 files changed, 225 insertions(+), 2 deletions(-) create mode 100644 tests/cpp_unit_tests/test_mcpl_stat_sum.cpp create mode 100644 tests/unit_tests/test_mcpl_stat_sum.py diff --git a/include/openmc/mcpl_interface.h b/include/openmc/mcpl_interface.h index f7323e10a..a76d72e64 100644 --- a/include/openmc/mcpl_interface.h +++ b/include/openmc/mcpl_interface.h @@ -19,8 +19,17 @@ namespace openmc { //! \return Vector of source sites vector mcpl_source_sites(std::string path); -//! Write an MCPL source file -// +//! Write an MCPL source file with stat:sum metadata +//! +//! This function writes particle data to an MCPL file. For MCPL >= 2.1.0, +//! it includes a stat:sum field (key: "openmc_np1") containing the total +//! number of source particles, which is essential for proper file merging +//! and weight normalization when using MCPL files with McStas/McXtrace. +//! +//! The stat:sum field follows the crash-safety pattern: +//! - Initially set to -1 when opening (indicates incomplete file) +//! - Updated with actual particle count before closing +//! //! \param[in] filename Path to MCPL file //! \param[in] source_bank Vector of SourceSites to write to file for this //! MPI rank. diff --git a/src/mcpl_interface.cpp b/src/mcpl_interface.cpp index 13915c3b8..b8e780710 100644 --- a/src/mcpl_interface.cpp +++ b/src/mcpl_interface.cpp @@ -67,6 +67,8 @@ using mcpl_hdr_set_srcname_fpt = void (*)( using mcpl_add_particle_fpt = void (*)( mcpl_outfile_t* outfile_handle, const mcpl_particle_repr_t* particle); using mcpl_close_outfile_fpt = void (*)(mcpl_outfile_t* outfile_handle); +using mcpl_hdr_add_stat_sum_fpt = void (*)( + mcpl_outfile_t* outfile_handle, const char* key, double value); namespace openmc { @@ -110,6 +112,7 @@ struct McplApi { mcpl_hdr_set_srcname_fpt hdr_set_srcname; mcpl_add_particle_fpt add_particle; mcpl_close_outfile_fpt close_outfile; + mcpl_hdr_add_stat_sum_fpt hdr_add_stat_sum; explicit McplApi(LibraryHandleType lib_handle) { @@ -147,6 +150,15 @@ struct McplApi { load_symbol_platform("mcpl_add_particle")); close_outfile = reinterpret_cast( load_symbol_platform("mcpl_close_outfile")); + + // Try to load mcpl_hdr_add_stat_sum (available in MCPL >= 2.1.0) + // Set to nullptr if not available for graceful fallback + try { + hdr_add_stat_sum = reinterpret_cast( + load_symbol_platform("mcpl_hdr_add_stat_sum")); + } catch (const std::runtime_error&) { + hdr_add_stat_sum = nullptr; + } } }; @@ -498,12 +510,36 @@ void write_mcpl_source_point(const char* filename, span source_bank, "OpenMC {}.{}.{}", VERSION_MAJOR, VERSION_MINOR, VERSION_RELEASE); } g_mcpl_api->hdr_set_srcname(file_id, src_line.c_str()); + + // Initialize stat:sum with -1 to indicate incomplete file (issue #3514) + // This follows MCPL >= 2.1.0 convention for tracking simulation statistics + // The -1 value indicates "not available" if file creation is interrupted + if (g_mcpl_api->hdr_add_stat_sum) { + // Using key "openmc_np1" following tkittel's recommendation + // Initial value of -1 prevents misleading values in case of crashes + g_mcpl_api->hdr_add_stat_sum(file_id, "openmc_np1", -1.0); + } } write_mcpl_source_bank_internal(file_id, source_bank, bank_index); if (mpi::master) { if (file_id) { + // Update stat:sum with actual particle count before closing (issue #3514) + // This represents the original number of source particles in the + // simulation (not the number of particles in the file) + if (g_mcpl_api->hdr_add_stat_sum) { + // Calculate total source particles from active batches + // Per issue #3514: this should be the original number of source + // particles, not the number written to the file + int64_t total_source_particles = + static_cast(settings::n_batches - settings::n_inactive) * + settings::gen_per_batch * settings::n_particles; + // Update with actual count - this overwrites the initial -1 value + g_mcpl_api->hdr_add_stat_sum( + file_id, "openmc_np1", static_cast(total_source_particles)); + } + g_mcpl_api->close_outfile(file_id); } } diff --git a/tests/cpp_unit_tests/CMakeLists.txt b/tests/cpp_unit_tests/CMakeLists.txt index f0f5f2853..8fedc2daa 100644 --- a/tests/cpp_unit_tests/CMakeLists.txt +++ b/tests/cpp_unit_tests/CMakeLists.txt @@ -4,6 +4,7 @@ set(TEST_NAMES test_tally test_interpolate test_math + test_mcpl_stat_sum # Add additional unit test files here ) diff --git a/tests/cpp_unit_tests/test_mcpl_stat_sum.cpp b/tests/cpp_unit_tests/test_mcpl_stat_sum.cpp new file mode 100644 index 000000000..909830e03 --- /dev/null +++ b/tests/cpp_unit_tests/test_mcpl_stat_sum.cpp @@ -0,0 +1,108 @@ +#include +#include +#include +#include + +#include "openmc/bank.h" +#include "openmc/mcpl_interface.h" + +// Test the MCPL stat:sum functionality (issue #3514) +TEST_CASE("MCPL stat:sum field") +{ + // Check if MCPL interface is available + if (!openmc::is_mcpl_interface_available()) { + SKIP("MCPL library not available"); + } + + SECTION("stat:sum field is written to MCPL files") + { + // Create a temporary filename + std::string filename = "test_stat_sum.mcpl"; + + // Create some test particles + std::vector source_bank(100); + std::vector bank_index = {0, 100}; // 100 particles total + + // Initialize test particles + for (int i = 0; i < 100; ++i) { + source_bank[i].particle = openmc::ParticleType::neutron; + source_bank[i].r = {i * 0.1, i * 0.2, i * 0.3}; + source_bank[i].u = {0.0, 0.0, 1.0}; + source_bank[i].E = 2.0e6; // 2 MeV + source_bank[i].time = 0.0; + source_bank[i].wgt = 1.0; + } + + // Write the MCPL file + openmc::write_mcpl_source_point(filename.c_str(), source_bank, bank_index); + + // Verify the file was created + FILE* f = std::fopen(filename.c_str(), "r"); + REQUIRE(f != nullptr); + std::fclose(f); + + // Read the file back to check stat:sum + // Note: This would require mcpl_open_file and checking the header + // Since we can't easily read MCPL headers in C++ without the full MCPL API, + // we rely on the Python test to verify the actual content + + // Clean up + std::remove(filename.c_str()); + } + + SECTION("stat:sum uses correct particle count") + { + std::string filename = "test_count.mcpl"; + + // Test with different particle counts + std::vector test_counts = {1, 10, 100, 1000}; + + for (int count : test_counts) { + std::vector source_bank(count); + std::vector bank_index = {0, count}; + + // Initialize particles + for (int i = 0; i < count; ++i) { + source_bank[i].particle = openmc::ParticleType::neutron; + source_bank[i].r = {0.0, 0.0, 0.0}; + source_bank[i].u = {0.0, 0.0, 1.0}; + source_bank[i].E = 1.0e6; + source_bank[i].time = 0.0; + source_bank[i].wgt = 1.0; + } + + // Write MCPL file + openmc::write_mcpl_source_point( + filename.c_str(), source_bank, bank_index); + + // The stat:sum should equal count (verified by Python test) + // Here we just verify the file was created successfully + FILE* f = std::fopen(filename.c_str(), "r"); + REQUIRE(f != nullptr); + std::fclose(f); + + // Clean up + std::remove(filename.c_str()); + } + } + + SECTION("stat:sum handles empty particle bank") + { + std::string filename = "test_empty.mcpl"; + + // Create empty particle bank + std::vector source_bank; + std::vector bank_index = {0}; + + // This should still create a valid MCPL file with stat:sum = 0 + openmc::write_mcpl_source_point(filename.c_str(), source_bank, bank_index); + + // Verify file was created + FILE* f = std::fopen(filename.c_str(), "r"); + REQUIRE(f != nullptr); + std::fclose(f); + + // Clean up + std::remove(filename.c_str()); + } +} diff --git a/tests/unit_tests/test_mcpl_stat_sum.py b/tests/unit_tests/test_mcpl_stat_sum.py new file mode 100644 index 000000000..b69192956 --- /dev/null +++ b/tests/unit_tests/test_mcpl_stat_sum.py @@ -0,0 +1,69 @@ +"""Test for MCPL stat:sum functionality""" + +from pathlib import Path +import shutil + +import pytest +import openmc + + +@pytest.mark.skipif(shutil.which("mcpl-config") is None, reason="MCPL is not available.") +def test_mcpl_stat_sum_field(run_in_tmpdir): + """Test that MCPL files contain proper stat:sum field with particle count. + + This test verifies that when OpenMC creates MCPL source files, they contain + the stat:sum field. Since MCPL functions are not exposed in the Python API, + this test creates an actual OpenMC simulation to generate MCPL files and + then checks their content. + """ + + mcpl = pytest.importorskip("mcpl") + + # Create a minimal working model that will generate MCPL files + model = openmc.examples.pwr_pin_cell() + model.settings.batches = 5 + model.settings.inactive = 2 + model.settings.particles = 1000 + model.settings.sourcepoint = {'mcpl': True, 'separate': True} + + # Run a short simulation to generate MCPL files + model.run(output=False) + + # Find the generated MCPL file (from the last batch) + mcpl_file = Path('source.5.mcpl') + assert mcpl_file.exists(), "No MCPL files were generated" + + # Open and verify the stat:sum field exists + with mcpl.MCPLFile(mcpl_file) as f: + # Check if stat:sum field exists using convenience property + if hasattr(f, 'stat_sum'): + # Use the convenience .stat_sum property directly + stat_sum_dict = f.stat_sum + assert 'openmc_np1' in stat_sum_dict, "openmc_np1 key not found in stat_sum" + stat_sum_value = int(stat_sum_dict['openmc_np1']) + else: + # Fallback to checking comments for older MCPL versions + comments = f.comments + + # Check for stat:sum in comments (MCPL stores these as comments) + stat_sum_value = None + + for comment in comments: + if 'stat:sum:openmc_np1' in comment: + # Extract the value + parts = comment.split(':') + if len(parts) >= 4: + stat_sum_value = int(parts[3].strip()) + break + else: + pytest.skip("stat:sum field not found - may be running with MCPL < 2.1.0") + + # Verify the stat:sum value is reasonable + assert stat_sum_value != -1, "stat:sum was not updated from initial -1 value" + + # In eigenvalue mode, active batches generate source particles + active_batches = model.settings.batches - model.settings.inactive # 3 active batches + expected_particles = active_batches * model.settings.particles # 3000 total + + assert stat_sum_value == expected_particles, \ + f"stat:sum value {stat_sum_value} doesn't match expected {expected_particles}" From a11021cd07bf43b2ea3070222cd916a737b6ed80 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 8 Aug 2025 20:47:55 +0300 Subject: [PATCH 090/373] Consistent XML parsing using functions from _xml module (#3517) Co-authored-by: Paul Romano --- openmc/_xml.py | 14 ++-- openmc/cell.py | 22 +++--- openmc/dagmc.py | 8 +- openmc/data/library.py | 10 +-- openmc/deplete/chain.py | 3 +- openmc/deplete/nuclide.py | 34 +++++---- openmc/filter.py | 49 ++++++------- openmc/filter_expansion.py | 31 ++++---- openmc/lattice.py | 21 +++--- openmc/material.py | 43 ++++++----- openmc/mesh.py | 42 +++++------ openmc/plots.py | 137 +++++++++++++++++------------------ openmc/settings.py | 55 +++++++------- openmc/source.py | 12 +-- openmc/stats/multivariate.py | 34 ++++----- openmc/stats/univariate.py | 25 +++---- openmc/surface.py | 13 ++-- openmc/tallies.py | 35 +++++---- openmc/tally_derivative.py | 9 ++- openmc/trigger.py | 11 +-- openmc/volume.py | 11 +-- openmc/weight_windows.py | 15 ++-- 22 files changed, 313 insertions(+), 321 deletions(-) diff --git a/openmc/_xml.py b/openmc/_xml.py index 05412128d..758d80525 100644 --- a/openmc/_xml.py +++ b/openmc/_xml.py @@ -64,8 +64,8 @@ def get_text(elem, name, default=None): -def get_elem_tuple(elem, name, dtype=int): - """Helper function to get a tuple of values from an elem +def get_elem_list(elem, name, dtype=int): + """Helper function to get a list of values from an elem Parameters ---------- @@ -78,9 +78,9 @@ def get_elem_tuple(elem, name, dtype=int): Returns ------- - tuple of dtype - Data read from the tuple + list of dtype + Data read from the list """ - subelem = elem.find(name) - if subelem is not None: - return tuple([dtype(x) for x in subelem.text.split()]) + text = get_text(elem, name) + if text is not None: + return [dtype(x) for x in text.split()] diff --git a/openmc/cell.py b/openmc/cell.py index cd0573e8b..672afe095 100644 --- a/openmc/cell.py +++ b/openmc/cell.py @@ -8,7 +8,7 @@ from uncertainties import UFloat import openmc import openmc.checkvalue as cv -from ._xml import get_text +from ._xml import get_elem_list, get_text from .mixin import IDManagerMixin from .plots import add_plot_params from .region import Region, Complement @@ -689,9 +689,8 @@ class Cell(IDManagerMixin): c = cls(cell_id, name) # Assign material/distributed materials or fill - mat_text = get_text(elem, 'material') - if mat_text is not None: - mat_ids = mat_text.split() + mat_ids = get_elem_list(elem, 'material', str) + if mat_ids is not None: if len(mat_ids) > 1: c.fill = [materials[i] for i in mat_ids] else: @@ -706,19 +705,18 @@ class Cell(IDManagerMixin): c.region = Region.from_expression(region, surfaces) # Check for other attributes - t = get_text(elem, 'temperature') - if t is not None: - if ' ' in t: - c.temperature = [float(t_i) for t_i in t.split()] + temperature = get_elem_list(elem, 'temperature', float) + if temperature is not None: + if len(temperature) > 1: + c.temperature = temperature else: - c.temperature = float(t) + c.temperature = temperature[0] v = get_text(elem, 'volume') if v is not None: c.volume = float(v) for key in ('temperature', 'rotation', 'translation'): - value = get_text(elem, key) - if value is not None: - values = [float(x) for x in value.split()] + values = get_elem_list(elem, key, float) + if values is not None: if key == 'rotation' and len(values) == 9: values = np.array(values).reshape(3, 3) setattr(c, key, values) diff --git a/openmc/dagmc.py b/openmc/dagmc.py index 2486f7516..d1265be26 100644 --- a/openmc/dagmc.py +++ b/openmc/dagmc.py @@ -8,7 +8,7 @@ import warnings import openmc import openmc.checkvalue as cv -from ._xml import get_text +from ._xml import get_elem_list, get_text from .checkvalue import check_type, check_value from .surface import _BOUNDARY_TYPES from .bounding_box import BoundingBox @@ -468,8 +468,8 @@ class DAGMCUniverse(openmc.UniverseBase): if name is not None: out.name = name - out.auto_geom_ids = bool(elem.get('auto_geom_ids')) - out.auto_mat_ids = bool(elem.get('auto_mat_ids')) + out.auto_geom_ids = bool(get_text(elem, "auto_geom_ids")) + out.auto_mat_ids = bool(get_text(elem, "auto_mat_ids")) el_mat_override = elem.find('material_overrides') if el_mat_override is not None: @@ -480,7 +480,7 @@ class DAGMCUniverse(openmc.UniverseBase): out._material_overrides = {} for elem in el_mat_override.findall('cell_override'): cell_id = int(get_text(elem, 'id')) - mat_ids = get_text(elem, 'material_ids').split(' ') + mat_ids = get_elem_list(elem, "material_ids", str) or [] mat_objs = [mats[mat_id] for mat_id in mat_ids] out._material_overrides[cell_id] = mat_objs diff --git a/openmc/data/library.py b/openmc/data/library.py index bec538c06..b49757b0d 100644 --- a/openmc/data/library.py +++ b/openmc/data/library.py @@ -5,7 +5,7 @@ import h5py import lxml.etree as ET import openmc -from openmc._xml import clean_indentation +from openmc._xml import get_elem_list, get_text, clean_indentation class DataLibrary(list): @@ -172,9 +172,9 @@ class DataLibrary(list): directory = os.path.dirname(path) for lib_element in root.findall('library'): - filename = os.path.join(directory, lib_element.attrib['path']) - filetype = lib_element.attrib['type'] - materials = lib_element.attrib['materials'].split() + filename = os.path.join(directory, get_text(lib_element, "path")) + filetype = get_text(lib_element, "type") + materials = get_elem_list(lib_element, "materials", str) or [] library = {'path': filename, 'type': filetype, 'materials': materials} data.libraries.append(library) @@ -182,7 +182,7 @@ class DataLibrary(list): # get depletion chain data dep_node = root.find("depletion_chain") if dep_node is not None: - filename = os.path.join(directory, dep_node.attrib['path']) + filename = os.path.join(directory, get_text(dep_node, "path")) library = {'path': filename, 'type': 'depletion_chain', 'materials': []} data.libraries.append(library) diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 8e24f716b..f1a23317f 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -22,6 +22,7 @@ from openmc.checkvalue import check_type, check_greater_than, PathLike from openmc.data import gnds_name, zam from openmc.exceptions import DataError from .nuclide import FissionYieldDistribution, Nuclide +from .._xml import get_text import openmc.data @@ -553,7 +554,7 @@ class Chain: root = ET.parse(str(filename)) for i, nuclide_elem in enumerate(root.findall('nuclide')): - this_q = fission_q.get(nuclide_elem.get("name")) + this_q = fission_q.get(get_text(nuclide_elem, "name")) nuc = Nuclide.from_xml(nuclide_elem, root, this_q) chain.add_nuclide(nuc) diff --git a/openmc/deplete/nuclide.py b/openmc/deplete/nuclide.py index 60e3e5317..958814834 100644 --- a/openmc/deplete/nuclide.py +++ b/openmc/deplete/nuclide.py @@ -14,6 +14,7 @@ import numpy as np from openmc.checkvalue import check_type from openmc.stats import Univariate +from .._xml import get_elem_list, get_text __all__ = [ "DecayTuple", "ReactionTuple", "Nuclide", "FissionYield", @@ -225,38 +226,39 @@ class Nuclide: """ nuc = cls() - nuc.name = element.get('name') + nuc.name = get_text(element, "name") # Check for half-life - if 'half_life' in element.attrib: - nuc.half_life = float(element.get('half_life')) - nuc.decay_energy = float(element.get('decay_energy', '0')) + half_life = get_text(element, "half_life") + if half_life is not None: + nuc.half_life = float(half_life) + nuc.decay_energy = float(get_text(element, "decay_energy", 0.0)) # Check for decay paths for decay_elem in element.iter('decay'): - d_type = decay_elem.get('type') - target = decay_elem.get('target') + d_type = get_text(decay_elem, "type") + target = get_text(decay_elem, "target") if target is not None and target.lower() == "nothing": target = None - branching_ratio = float(decay_elem.get('branching_ratio')) + branching_ratio = float(get_text(decay_elem, "branching_ratio")) nuc.decay_modes.append(DecayTuple(d_type, target, branching_ratio)) # Check for sources for src_elem in element.iter('source'): - particle = src_elem.get('particle') + particle = get_text(src_elem, "particle") distribution = Univariate.from_xml_element(src_elem) nuc.sources[particle] = distribution # Check for reaction paths for reaction_elem in element.iter('reaction'): - r_type = reaction_elem.get('type') - Q = float(reaction_elem.get('Q', '0')) - branching_ratio = float(reaction_elem.get('branching_ratio', '1')) + r_type = get_text(reaction_elem, "type") + Q = float(get_text(reaction_elem, "Q", 0.0)) + branching_ratio = float(get_text(reaction_elem, "branching_ratio", 1.0)) # If the type is not fission, get target and Q value, otherwise # just set null values if r_type != 'fission': - target = reaction_elem.get('target') + target = get_text(reaction_elem, "target") if target is not None and target.lower() == "nothing": target = None else: @@ -271,7 +273,7 @@ class Nuclide: fpy_elem = element.find('neutron_fission_yields') if fpy_elem is not None: # Check for use of FPY from other nuclide - parent = fpy_elem.get('parent') + parent = get_text(fpy_elem, "parent") if parent is not None: assert root is not None fpy_elem = root.find( @@ -529,9 +531,9 @@ class FissionYieldDistribution(Mapping): """ all_yields = {} for yield_elem in element.iter("fission_yields"): - energy = float(yield_elem.get("energy")) - products = yield_elem.find("products").text.split() - yields = map(float, yield_elem.find("data").text.split()) + energy = float(get_text(yield_elem, "energy")) + products = get_elem_list(yield_elem, "products", str) or [] + yields = get_elem_list(yield_elem, "data", float) or [] # Get a map of products to their corresponding yield all_yields[energy] = dict(zip(products, yields)) diff --git a/openmc/filter.py b/openmc/filter.py index 53fec898f..6a666d2a0 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -17,7 +17,7 @@ from .material import Material from .mixin import IDManagerMixin from .surface import Surface from .universe import UniverseBase -from ._xml import get_text +from ._xml import get_elem_list, get_text _FILTER_TYPES = ( @@ -259,17 +259,15 @@ class Filter(IDManagerMixin, metaclass=FilterMeta): Filter object """ - filter_type = elem.get('type') - if filter_type is None: - filter_type = elem.find('type').text + filter_type = get_text(elem, "type") # If the filter type matches this class's short_name, then # there is no overridden from_xml_element method if filter_type == cls.short_name.lower(): # Get bins from element -- the default here works for any filters # that just store a list of bins that can be represented as integers - filter_id = int(elem.get('id')) - bins = [int(x) for x in get_text(elem, 'bins').split()] + filter_id = int(get_text(elem, "id")) + bins = get_elem_list(elem, "bins", int) or [] return cls(bins, filter_id=filter_id) # Search through all subclasses and find the one matching the HDF5 @@ -701,8 +699,8 @@ class CellInstanceFilter(Filter): @classmethod def from_xml_element(cls, elem, **kwargs): - filter_id = int(elem.get('id')) - bins = [int(x) for x in get_text(elem, 'bins').split()] + filter_id = int(get_text(elem, "id")) + bins = get_elem_list(elem, "bins", int) or [] cell_instances = list(zip(bins[::2], bins[1::2])) return cls(cell_instances, filter_id=filter_id) @@ -784,8 +782,8 @@ class ParticleFilter(Filter): @classmethod def from_xml_element(cls, elem, **kwargs): - filter_id = int(elem.get('id')) - bins = get_text(elem, 'bins').split() + filter_id = int(get_text(elem, "id")) + bins = get_elem_list(elem, "bins", str) or [] return cls(bins, filter_id=filter_id) @@ -1004,12 +1002,12 @@ class MeshFilter(Filter): def from_xml_element(cls, elem: ET.Element, **kwargs) -> MeshFilter: mesh_id = int(get_text(elem, 'bins')) mesh_obj = kwargs['meshes'][mesh_id] - filter_id = int(elem.get('id')) + filter_id = int(get_text(elem, "id")) out = cls(mesh_obj, filter_id=filter_id) - translation = elem.get('translation') + translation = get_elem_list(elem, "translation", float) or [] if translation: - out.translation = [float(x) for x in translation.split()] + out.translation = translation return out @@ -1149,16 +1147,16 @@ class MeshMaterialFilter(MeshFilter): @classmethod def from_xml_element(cls, elem: ET.Element, **kwargs) -> MeshMaterialFilter: - filter_id = int(elem.get('id')) - mesh_id = int(elem.get('mesh')) + filter_id = int(get_text(elem, "id")) + mesh_id = int(get_text(elem, "mesh")) mesh_obj = kwargs['meshes'][mesh_id] - bins = [int(x) for x in get_text(elem, 'bins').split()] + bins = get_elem_list(elem, "bins", int) or [] bins = list(zip(bins[::2], bins[1::2])) out = cls(mesh_obj, bins, filter_id=filter_id) - translation = elem.get('translation') + translation = get_elem_list(elem, "translation", float) or [] if translation: - out.translation = [float(x) for x in translation.split()] + out.translation = translation return out @classmethod @@ -1557,8 +1555,8 @@ class RealFilter(Filter): @classmethod def from_xml_element(cls, elem, **kwargs): - filter_id = int(elem.get('id')) - bins = [float(x) for x in get_text(elem, 'bins').split()] + filter_id = int(get_text(elem, "id")) + bins = get_elem_list(elem, "bins", float) or [] return cls(bins, filter_id=filter_id) @@ -2447,12 +2445,13 @@ class EnergyFunctionFilter(Filter): @classmethod def from_xml_element(cls, elem, **kwargs): - filter_id = int(elem.get('id')) - energy = [float(x) for x in get_text(elem, 'energy').split()] - y = [float(x) for x in get_text(elem, 'y').split()] + filter_id = int(get_text(elem, "id")) + energy = get_elem_list(elem, "energy", float) or [] + y = get_elem_list(elem, "y", float) or [] out = cls(energy, y, filter_id=filter_id) - if elem.find('interpolation') is not None: - out.interpolation = elem.find('interpolation').text + interpolation = get_text(elem, "interpolation") + if interpolation is not None: + out.interpolation = interpolation return out def can_merge(self, other): diff --git a/openmc/filter_expansion.py b/openmc/filter_expansion.py index cdb2f20e0..b79c8fc79 100644 --- a/openmc/filter_expansion.py +++ b/openmc/filter_expansion.py @@ -4,6 +4,7 @@ import lxml.etree as ET import openmc.checkvalue as cv from .filter import Filter +from ._xml import get_text class ExpansionFilter(Filter): @@ -49,8 +50,8 @@ class ExpansionFilter(Filter): @classmethod def from_xml_element(cls, elem, **kwargs): - filter_id = int(elem.get('id')) - order = int(elem.find('order').text) + filter_id = int(get_text(elem, "id")) + order = int(get_text(elem, "order")) return cls(order, filter_id=filter_id) def merge(self, other): @@ -263,11 +264,11 @@ class SpatialLegendreFilter(ExpansionFilter): @classmethod def from_xml_element(cls, elem, **kwargs): - filter_id = int(elem.get('id')) - order = int(elem.find('order').text) - axis = elem.find('axis').text - minimum = float(elem.find('min').text) - maximum = float(elem.find('max').text) + filter_id = int(get_text(elem, "id")) + order = int(get_text(elem, "order")) + axis = get_text(elem, "axis") + minimum = float(get_text(elem, "min")) + maximum = float(get_text(elem, "max")) return cls(order, axis, minimum, maximum, filter_id=filter_id) @@ -362,10 +363,10 @@ class SphericalHarmonicsFilter(ExpansionFilter): @classmethod def from_xml_element(cls, elem, **kwargs): - filter_id = int(elem.get('id')) - order = int(elem.find('order').text) + filter_id = int(get_text(elem, "id")) + order = int(get_text(elem, "order")) filter = cls(order, filter_id=filter_id) - filter.cosine = elem.get('cosine') + filter.cosine = get_text(elem, "cosine") return filter @@ -518,11 +519,11 @@ class ZernikeFilter(ExpansionFilter): @classmethod def from_xml_element(cls, elem, **kwargs): - filter_id = int(elem.get('id')) - order = int(elem.find('order').text) - x = float(elem.find('x').text) - y = float(elem.find('y').text) - r = float(elem.find('r').text) + filter_id = int(get_text(elem, "id")) + order = int(get_text(elem, "order")) + x = float(get_text(elem, "x")) + y = float(get_text(elem, "y")) + r = float(get_text(elem, "r")) return cls(order, x, y, r, filter_id=filter_id) diff --git a/openmc/lattice.py b/openmc/lattice.py index 518068560..f0e8b40b0 100644 --- a/openmc/lattice.py +++ b/openmc/lattice.py @@ -10,7 +10,7 @@ import numpy as np import openmc import openmc.checkvalue as cv -from ._xml import get_text +from ._xml import get_elem_list, get_text from .mixin import IDManagerMixin @@ -959,18 +959,17 @@ class RectLattice(Lattice): lat_id = int(get_text(elem, 'id')) name = get_text(elem, 'name') lat = cls(lat_id, name) - lat.lower_left = [float(i) - for i in get_text(elem, 'lower_left').split()] - lat.pitch = [float(i) for i in get_text(elem, 'pitch').split()] + lat.lower_left = get_elem_list(elem, "lower_left", float) + lat.pitch = get_elem_list(elem, "pitch", float) outer = get_text(elem, 'outer') if outer is not None: lat.outer = get_universe(int(outer)) # Get array of universes - dimension = get_text(elem, 'dimension').split() + dimension = get_elem_list(elem, 'dimension', int) shape = np.array(dimension, dtype=int)[::-1] - uarray = np.array([get_universe(int(i)) for i in - get_text(elem, 'universes').split()]) + universes = get_elem_list(elem, 'universes', int) + uarray = np.array([get_universe(u) for u in universes]) uarray.shape = shape lat.universes = uarray return lat @@ -1530,8 +1529,8 @@ class HexLattice(Lattice): lat_id = int(get_text(elem, 'id')) name = get_text(elem, 'name') lat = cls(lat_id, name) - lat.center = [float(i) for i in get_text(elem, 'center').split()] - lat.pitch = [float(i) for i in get_text(elem, 'pitch').split()] + lat.center = get_elem_list(elem, "center", float) + lat.pitch = get_elem_list(elem, "pitch", float) lat.orientation = get_text(elem, 'orientation', 'y') outer = get_text(elem, 'outer') if outer is not None: @@ -1548,8 +1547,8 @@ class HexLattice(Lattice): univs = [deepcopy(univs) for i in range(n_axial)] # Get flat array of universes - uarray = np.array([get_universe(int(i)) for i in - get_text(elem, 'universes').split()]) + universes = get_elem_list(elem, "universes", int) + uarray = np.array([get_universe(u) for u in universes]) # Fill nested lists j = 0 diff --git a/openmc/material.py b/openmc/material.py index db67b709c..0afe5b670 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -17,7 +17,7 @@ import h5py import openmc import openmc.data import openmc.checkvalue as cv -from ._xml import clean_indentation +from ._xml import clean_indentation, get_elem_list, get_text from .mixin import IDManagerMixin from .utility_funcs import input_path from . import waste @@ -1672,50 +1672,55 @@ class Material(IDManagerMixin): Material generated from XML element """ - mat_id = int(elem.get('id')) + mat_id = int(get_text(elem, 'id')) + # Add NCrystal material from cfg string - if "cfg" in elem.attrib: - cfg = elem.get("cfg") + cfg = get_text(elem, "cfg") + if cfg is not None: return Material.from_ncrystal(cfg, material_id=mat_id) mat = cls(mat_id) - mat.name = elem.get('name') + mat.name = get_text(elem, 'name') - if "temperature" in elem.attrib: - mat.temperature = float(elem.get("temperature")) + temperature = get_text(elem, "temperature") + if temperature is not None: + mat.temperature = float(temperature) - if 'volume' in elem.attrib: - mat.volume = float(elem.get('volume')) + volume = get_text(elem, "volume") + if volume is not None: + mat.volume = float(volume) # Get each nuclide for nuclide in elem.findall('nuclide'): - name = nuclide.attrib['name'] + name = get_text(nuclide, "name") if 'ao' in nuclide.attrib: mat.add_nuclide(name, float(nuclide.attrib['ao'])) elif 'wo' in nuclide.attrib: mat.add_nuclide(name, float(nuclide.attrib['wo']), 'wo') # Get depletable attribute - mat.depletable = elem.get('depletable') in ('true', '1') + depletable = get_text(elem, "depletable") + mat.depletable = depletable in ('true', '1') # Get each S(a,b) table for sab in elem.findall('sab'): - fraction = float(sab.get('fraction', 1.0)) - mat.add_s_alpha_beta(sab.get('name'), fraction) + fraction = float(get_text(sab, "fraction", 1.0)) + name = get_text(sab, "name") + mat.add_s_alpha_beta(name, fraction) # Get total material density density = elem.find('density') - units = density.get('units') + units = get_text(density, "units") if units == 'sum': mat.set_density(units) else: - value = float(density.get('value')) + value = float(get_text(density, 'value')) mat.set_density(units, value) # Check for isotropic scattering nuclides - isotropic = elem.find('isotropic') + isotropic = get_elem_list(elem, "isotropic", str) if isotropic is not None: - mat.isotropic = isotropic.text.split() + mat.isotropic = isotropic return mat @@ -1982,9 +1987,9 @@ class Materials(cv.CheckedList): materials.append(Material.from_xml_element(material)) # Check for cross sections settings - xs = elem.find('cross_sections') + xs = get_text(elem, "cross_sections") if xs is not None: - materials.cross_sections = xs.text + materials.cross_sections = xs return materials diff --git a/openmc/mesh.py b/openmc/mesh.py index 339702884..2e9abd1b6 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -16,7 +16,7 @@ import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike from openmc.utility_funcs import change_directory -from ._xml import get_text +from ._xml import get_elem_list, get_text from .mixin import IDManagerMixin from .surface import _BOUNDARY_TYPES from .utility_funcs import input_path @@ -1187,21 +1187,21 @@ class RegularMesh(StructuredMesh): mesh_id = int(get_text(elem, 'id')) mesh = cls(mesh_id=mesh_id) - dimension = get_text(elem, 'dimension') + dimension = get_elem_list(elem, "dimension", int) if dimension is not None: - mesh.dimension = [int(x) for x in dimension.split()] + mesh.dimension = dimension - lower_left = get_text(elem, 'lower_left') + lower_left = get_elem_list(elem, "lower_left", float) if lower_left is not None: - mesh.lower_left = [float(x) for x in lower_left.split()] + mesh.lower_left = lower_left - upper_right = get_text(elem, 'upper_right') + upper_right = get_elem_list(elem, "upper_right", float) if upper_right is not None: - mesh.upper_right = [float(x) for x in upper_right.split()] + mesh.upper_right = upper_right - width = get_text(elem, 'width') + width = get_elem_list(elem, "width", float) if width is not None: - mesh.width = [float(x) for x in width.split()] + mesh.width = width return mesh @@ -1507,9 +1507,9 @@ class RectilinearMesh(StructuredMesh): """ mesh_id = int(get_text(elem, 'id')) mesh = cls(mesh_id=mesh_id) - mesh.x_grid = [float(x) for x in get_text(elem, 'x_grid').split()] - mesh.y_grid = [float(y) for y in get_text(elem, 'y_grid').split()] - mesh.z_grid = [float(z) for z in get_text(elem, 'z_grid').split()] + mesh.x_grid = get_elem_list(elem, "x_grid", float) + mesh.y_grid = get_elem_list(elem, "y_grid", float) + mesh.z_grid = get_elem_list(elem, "z_grid", float) return mesh @@ -1923,10 +1923,10 @@ class CylindricalMesh(StructuredMesh): mesh_id = int(get_text(elem, 'id')) mesh = cls( - r_grid = [float(x) for x in get_text(elem, "r_grid").split()], - phi_grid = [float(x) for x in get_text(elem, "phi_grid").split()], - z_grid = [float(x) for x in get_text(elem, "z_grid").split()], - origin = [float(x) for x in get_text(elem, "origin", default=[0., 0., 0.]).split()], + r_grid = get_elem_list(elem, "r_grid", float), + phi_grid = get_elem_list(elem, "phi_grid", float), + z_grid = get_elem_list(elem, "z_grid", float), + origin = get_elem_list(elem, "origin", float) or [0., 0., 0.], mesh_id=mesh_id, ) @@ -2296,10 +2296,10 @@ class SphericalMesh(StructuredMesh): mesh_id = int(get_text(elem, 'id')) mesh = cls( mesh_id=mesh_id, - r_grid = [float(x) for x in get_text(elem, "r_grid").split()], - theta_grid = [float(x) for x in get_text(elem, "theta_grid").split()], - phi_grid = [float(x) for x in get_text(elem, "phi_grid").split()], - origin = [float(x) for x in get_text(elem, "origin", default=[0., 0., 0.]).split()], + r_grid = get_elem_list(elem, "r_grid", float), + theta_grid = get_elem_list(elem, "theta_grid", float), + phi_grid = get_elem_list(elem, "phi_grid", float), + origin = get_elem_list(elem, "origin", float) or [0., 0., 0.], ) return mesh @@ -2842,7 +2842,7 @@ class UnstructuredMesh(MeshBase): filename = get_text(elem, 'filename') library = get_text(elem, 'library') length_multiplier = float(get_text(elem, 'length_multiplier', 1.0)) - options = elem.get('options') + options = get_text(elem, "options") return cls(filename, library, mesh_id, '', length_multiplier, options) diff --git a/openmc/plots.py b/openmc/plots.py index 34dde84e4..072a9a319 100644 --- a/openmc/plots.py +++ b/openmc/plots.py @@ -10,7 +10,7 @@ import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike -from ._xml import clean_indentation, get_elem_tuple, get_text +from ._xml import clean_indentation, get_elem_list, get_text from .mixin import IDManagerMixin _BASES = {'xy', 'xz', 'yz'} @@ -944,64 +944,61 @@ class Plot(PlotBase): Plot object """ - plot_id = int(elem.get("id")) + plot_id = int(get_text(elem, "id")) name = get_text(elem, 'name', '') plot = cls(plot_id, name) if "filename" in elem.keys(): - plot.filename = elem.get("filename") - plot.color_by = elem.get("color_by") - plot.type = elem.get("type") + plot.filename = get_text(elem, "filename") + plot.color_by = get_text(elem, "color_by") + plot.type = get_text(elem, "type") if plot.type == 'slice': - plot.basis = elem.get("basis") + plot.basis = get_text(elem, "basis") - plot.origin = get_elem_tuple(elem, "origin", float) - plot.width = get_elem_tuple(elem, "width", float) - plot.pixels = get_elem_tuple(elem, "pixels") - plot._background = get_elem_tuple(elem, "background") + plot.origin = tuple(get_elem_list(elem, "origin", float)) + plot.width = tuple(get_elem_list(elem, "width", float)) + plot.pixels = tuple(get_elem_list(elem, "pixels")) + background = get_elem_list(elem, "background") + if background is not None: + plot._background = tuple(background) # Set plot colors colors = {} for color_elem in elem.findall("color"): - uid = int(color_elem.get("id")) - colors[uid] = tuple([int(x) - for x in color_elem.get("rgb").split()]) + uid = int(get_text(color_elem, "id")) + colors[uid] = tuple(get_elem_list(color_elem, "rgb", int)) plot.colors = colors # Set masking information mask_elem = elem.find("mask") if mask_elem is not None: - plot.mask_components = [ - int(x) for x in mask_elem.get("components").split()] - background = mask_elem.get("background") + plot.mask_components = get_elem_list(mask_elem, "components", int) + background = get_elem_list(mask_elem, "background", int) if background is not None: - plot.mask_background = tuple( - [int(x) for x in background.split()]) + plot.mask_background = tuple(background) # show overlaps - overlap_elem = elem.find("show_overlaps") - if overlap_elem is not None: - plot.show_overlaps = (overlap_elem.text in ('true', '1')) - overlap_color = get_elem_tuple(elem, "overlap_color") + overlap = get_text(elem, "show_overlaps") + if overlap is not None: + plot.show_overlaps = (overlap in ('true', '1')) + overlap_color = get_elem_list(elem, "overlap_color", int) if overlap_color is not None: - plot.overlap_color = overlap_color + plot.overlap_color = tuple(overlap_color) # Set universe level - level = elem.find("level") + level = get_text(elem, "level") if level is not None: - plot.level = int(level.text) + plot.level = int(level) # Set meshlines mesh_elem = elem.find("meshlines") if mesh_elem is not None: - meshlines = {'type': mesh_elem.get('meshtype')} + meshlines = {'type': get_text(mesh_elem, "meshtype")} if 'id' in mesh_elem.keys(): - meshlines['id'] = int(mesh_elem.get('id')) + meshlines['id'] = int(get_text(mesh_elem, "id")) if 'linewidth' in mesh_elem.keys(): - meshlines['linewidth'] = int(mesh_elem.get('linewidth')) + meshlines['linewidth'] = int(get_text(mesh_elem, "linewidth")) if 'color' in mesh_elem.keys(): - meshlines['color'] = tuple( - [int(x) for x in mesh_elem.get('color').split()] - ) + meshlines['color'] = tuple(get_elem_list(mesh_elem, "color", int)) plot.meshlines = meshlines return plot @@ -1259,38 +1256,39 @@ class RayTracePlot(PlotBase): None """ - if "filename" in elem.keys(): - self.filename = elem.get("filename") - self.color_by = elem.get("color_by") + filename = get_text(elem, "filename") + if filename is not None: + self.filename = filename + self.color_by = get_text(elem, "color_by") - horizontal_fov = elem.find("horizontal_field_of_view") + horizontal_fov = get_text(elem, "horizontal_field_of_view") if horizontal_fov is not None: - self.horizontal_field_of_view = float(horizontal_fov.text) + self.horizontal_field_of_view = float(horizontal_fov) - if (tmp := elem.find("orthographic_width")) is not None: - self.orthographic_width = float(tmp) + orthographic_width = get_text(elem, "orthographic_width") + if orthographic_width is not None: + self.orthographic_width = float(orthographic_width) - self.pixels = get_elem_tuple(elem, "pixels") - self.camera_position = get_elem_tuple(elem, "camera_position", float) - self.look_at = get_elem_tuple(elem, "look_at", float) + self.pixels = tuple(get_elem_list(elem, "pixels", int)) + self.camera_position = tuple(get_elem_list(elem, "camera_position", float)) + self.look_at = tuple(get_elem_list(elem, "look_at", float)) - if elem.find("background") is not None: - self.background = get_elem_tuple(elem, "background") + background = get_elem_list(elem, "background", int) + if background is not None: + self.background = tuple(background) # Set masking information if (mask_elem := elem.find("mask")) is not None: - mask_components = [int(x) - for x in mask_elem.get("components").split()] + mask_components = get_elem_list(mask_elem, "components", int) # TODO: set mask components(needs geometry information) - background = mask_elem.get("background") + background = get_elem_list(mask_elem, "background", int) if background is not None: - self.mask_background = tuple( - [int(x) for x in background.split()]) + self.mask_background = tuple(background) # Set universe level - level = elem.find("level") + level = get_text(elem, "level") if level is not None: - self.level = int(level.text) + self.level = int(level) class WireframeRayTracePlot(RayTracePlot): @@ -1515,7 +1513,7 @@ class WireframeRayTracePlot(RayTracePlot): """ - plot_id = int(elem.get("id")) + plot_id = int(get_text(elem, "id")) plot_name = get_text(elem, 'name', '') plot = cls(plot_id, plot_name) plot.type = "wireframe_raytrace" @@ -1523,19 +1521,18 @@ class WireframeRayTracePlot(RayTracePlot): plot._read_xml_attributes(elem) # Attempt to get wireframe thickness.May not be present - wireframe_thickness = elem.find("wireframe_thickness") + wireframe_thickness = get_text(elem, "wireframe_thickness") if wireframe_thickness is not None: - plot.wireframe_thickness = int(wireframe_thickness.text) - wireframe_color = elem.get("wireframe_color") + plot.wireframe_thickness = int(wireframe_thickness) + wireframe_color = get_elem_list(elem, "wireframe_color", int) if wireframe_color: - plot.wireframe_color = [int(item) for item in wireframe_color] + plot.wireframe_color = wireframe_color # Set plot colors for color_elem in elem.findall("color"): - uid = int(color_elem.get("id")) - plot.colors[uid] = tuple(int(i) - for i in get_text(color_elem, 'rgb').split()) - plot.xs[uid] = float(color_elem.get("xs")) + uid = int(get_text(color_elem, "id")) + plot.colors[uid] = tuple(get_elem_list(color_elem, "rgb", int)) + plot.xs[uid] = float(get_text(color_elem, "xs")) return plot @@ -1693,15 +1690,17 @@ class SolidRayTracePlot(RayTracePlot): def _read_phong_attributes(self, elem): """Read attributes specific to the Phong plot from an XML element""" - if elem.find('light_position') is not None: - self.light_position = get_elem_tuple(elem, 'light_position', float) + light_position = get_elem_list(elem, 'light_position', float) + if light_position is not None: + self.light_position = tuple(light_position) - diffuse_fraction = elem.find('diffuse_fraction') + diffuse_fraction = get_text(elem, "diffuse_fraction") if diffuse_fraction is not None: - self.diffuse_fraction = float(diffuse_fraction.text) + self.diffuse_fraction = float(diffuse_fraction) - if elem.find('opaque_ids') is not None: - self.opaque_domains = list(get_elem_tuple(elem, 'opaque_ids', int)) + opaque_domains = get_elem_list(elem, 'opaque_ids', int) + if opaque_domains is not None: + self.opaque_domains = opaque_domains @classmethod def from_xml_element(cls, elem): @@ -1719,7 +1718,7 @@ class SolidRayTracePlot(RayTracePlot): """ - plot_id = int(elem.get("id")) + plot_id = int(get_text(elem, "id")) plot_name = get_text(elem, 'name', '') plot = cls(plot_id, plot_name) plot.type = "solid_raytrace" @@ -1729,8 +1728,8 @@ class SolidRayTracePlot(RayTracePlot): # Set plot colors for color_elem in elem.findall("color"): - uid = color_elem.get("id") - plot.colors[uid] = get_elem_tuple(color_elem, "rgb") + uid = get_text(color_elem, "id") + plot.colors[uid] = tuple(get_elem_list(color_elem, "rgb", int)) return plot @@ -1897,7 +1896,7 @@ class Plots(cv.CheckedList): # Generate each plot plots = cls() for e in elem.findall('plot'): - plot_type = e.get('type') + plot_type = get_text(e, "type") if plot_type == 'wireframe_raytrace': plots.append(WireframeRayTracePlot.from_xml_element(e)) elif plot_type == 'solid_raytrace': diff --git a/openmc/settings.py b/openmc/settings.py index 327faf544..ce3743ff5 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -11,7 +11,7 @@ import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike from openmc.stats.multivariate import MeshSpatial -from ._xml import clean_indentation, get_text +from ._xml import clean_indentation, get_elem_list, get_text from .mesh import _read_meshes, RegularMesh, MeshBase from .source import SourceBase, MeshSource, IndependentSource from .utility_funcs import input_path @@ -1791,23 +1791,21 @@ class Settings: def _statepoint_from_xml_element(self, root): elem = root.find('state_point') if elem is not None: - text = get_text(elem, 'batches') - if text is not None: - self.statepoint['batches'] = [int(x) for x in text.split()] + batches = get_elem_list(elem, "batches", int) + if batches is not None: + self.statepoint['batches'] = batches def _sourcepoint_from_xml_element(self, root): elem = root.find('source_point') if elem is not None: for key in ('separate', 'write', 'overwrite_latest', 'batches', 'mcpl'): - value = get_text(elem, key) - if value is not None: - if key in ('separate', 'write', 'mcpl'): - value = value in ('true', '1') - elif key == 'overwrite_latest': - value = value in ('true', '1') + if key in ('separate', 'write', 'mcpl', 'overwrite_latest'): + value = get_text(elem, key) in ('true', '1') + if key == 'overwrite_latest': key = 'overwrite' - else: - value = [int(x) for x in value.split()] + else: + value = get_elem_list(elem, key, int) + if value is not None: self.sourcepoint[key] = value def _surf_source_read_from_xml_element(self, root): @@ -1824,11 +1822,12 @@ class Settings: if elem is None: return for key in ('surface_ids', 'max_particles', 'max_source_files', 'mcpl', 'cell', 'cellto', 'cellfrom'): - value = get_text(elem, key) + if key == 'surface_ids': + value = get_elem_list(elem, key, int) + else: + value = get_text(elem, key) if value is not None: - if key == 'surface_ids': - value = [int(x) for x in value.split()] - elif key == 'mcpl': + if key == 'mcpl': value = value in ('true', '1') elif key in ('max_particles', 'max_source_files', 'cell', 'cellfrom', 'cellto'): value = int(value) @@ -1958,22 +1957,21 @@ class Settings: text = get_text(root, 'temperature_method') if text is not None: self.temperature['method'] = text - text = get_text(root, 'temperature_range') + text = get_elem_list(root, "temperature_range", float) if text is not None: - self.temperature['range'] = [float(x) for x in text.split()] + self.temperature['range'] = text text = get_text(root, 'temperature_multipole') if text is not None: self.temperature['multipole'] = text in ('true', '1') def _trace_from_xml_element(self, root): - text = get_text(root, 'trace') + text = get_elem_list(root, "trace", int) if text is not None: - self.trace = [int(x) for x in text.split()] + self.trace = text def _track_from_xml_element(self, root): - text = get_text(root, 'track') - if text is not None: - values = [int(x) for x in text.split()] + values = get_elem_list(root, "track", int) + if values is not None: self.track = list(zip(values[::3], values[1::3], values[2::3])) def _ufs_mesh_from_xml_element(self, root, meshes): @@ -1990,14 +1988,15 @@ class Settings: if elem is not None: keys = ('enable', 'method', 'energy_min', 'energy_max', 'nuclides') for key in keys: - value = get_text(elem, key) + if key == 'nuclides': + value = get_elem_list(elem, key, str) + else: + value = get_text(elem, key) if value is not None: if key == 'enable': value = value in ('true', '1') elif key in ('energy_min', 'energy_max'): value = float(value) - elif key == 'nuclides': - value = value.split() self.resonance_scattering[key] = value def _create_fission_neutrons_from_xml_element(self, root): @@ -2109,8 +2108,8 @@ class Settings: mesh = MeshBase.from_xml_element(mesh_elem) domains = [] for domain_elem in mesh_elem.findall('domain'): - domain_id = int(domain_elem.get('id')) - domain_type = domain_elem.get('type') + domain_id = int(get_text(domain_elem, "id")) + domain_type = get_text(domain_elem, "type") if domain_type == 'material': domain = openmc.Material(domain_id) elif domain_type == 'cell': diff --git a/openmc/source.py b/openmc/source.py index 87e734e9a..c463ccb27 100644 --- a/openmc/source.py +++ b/openmc/source.py @@ -18,7 +18,7 @@ import openmc.checkvalue as cv from openmc.checkvalue import PathLike from openmc.stats.multivariate import UnitSphere, Spatial from openmc.stats.univariate import Univariate -from ._xml import get_text +from ._xml import get_elem_list, get_text from .mesh import MeshBase, StructuredMesh, UnstructuredMesh from .utility_funcs import input_path @@ -210,7 +210,7 @@ class SourceBase(ABC): constraints = {} domain_type = get_text(elem, "domain_type") if domain_type is not None: - domain_ids = [int(x) for x in get_text(elem, "domain_ids").split()] + domain_ids = get_elem_list(elem, "domain_ids", int) # Instantiate some throw-away domains that are used by the # constructor to assign IDs @@ -224,13 +224,13 @@ class SourceBase(ABC): domains = [openmc.Universe(uid) for uid in domain_ids] constraints['domains'] = domains - time_bounds = get_text(elem, "time_bounds") + time_bounds = get_elem_list(elem, "time_bounds", float) if time_bounds is not None: - constraints['time_bounds'] = [float(x) for x in time_bounds.split()] + constraints['time_bounds'] = time_bounds - energy_bounds = get_text(elem, "energy_bounds") + energy_bounds = get_elem_list(elem, "energy_bounds", float) if energy_bounds is not None: - constraints['energy_bounds'] = [float(x) for x in energy_bounds.split()] + constraints['energy_bounds'] = energy_bounds fissionable = get_text(elem, "fissionable") if fissionable is not None: diff --git a/openmc/stats/multivariate.py b/openmc/stats/multivariate.py index cd474fa9b..222d2d18a 100644 --- a/openmc/stats/multivariate.py +++ b/openmc/stats/multivariate.py @@ -10,7 +10,7 @@ import numpy as np import openmc import openmc.checkvalue as cv -from .._xml import get_text +from .._xml import get_elem_list, get_text from ..mesh import MeshBase from .univariate import PowerLaw, Uniform, Univariate @@ -152,9 +152,9 @@ class PolarAzimuthal(UnitSphere): """ mu_phi = cls() - uvw = get_text(elem, 'reference_uvw') + uvw = get_elem_list(elem, "reference_uvw", float) if uvw is not None: - mu_phi.reference_uvw = [float(x) for x in uvw.split()] + mu_phi.reference_uvw = uvw mu_phi.mu = Univariate.from_xml_element(elem.find('mu')) mu_phi.phi = Univariate.from_xml_element(elem.find('phi')) return mu_phi @@ -246,9 +246,9 @@ class Monodirectional(UnitSphere): """ monodirectional = cls() - uvw = get_text(elem, 'reference_uvw') + uvw = get_elem_list(elem, "reference_uvw", float) if uvw is not None: - monodirectional.reference_uvw = [float(x) for x in uvw.split()] + monodirectional.reference_uvw = uvw return monodirectional @@ -504,7 +504,7 @@ class SphericalIndependent(Spatial): r = Univariate.from_xml_element(elem.find('r')) cos_theta = Univariate.from_xml_element(elem.find('cos_theta')) phi = Univariate.from_xml_element(elem.find('phi')) - origin = [float(x) for x in elem.get('origin').split()] + origin = get_elem_list(elem, "origin", float) return cls(r, cos_theta, phi, origin=origin) @@ -626,7 +626,7 @@ class CylindricalIndependent(Spatial): r = Univariate.from_xml_element(elem.find('r')) phi = Univariate.from_xml_element(elem.find('phi')) z = Univariate.from_xml_element(elem.find('z')) - origin = [float(x) for x in elem.get('origin').split()] + origin = get_elem_list(elem, "origin", float) return cls(r, phi, z, origin=origin) @@ -743,18 +743,14 @@ class MeshSpatial(Spatial): """ - mesh_id = int(elem.get('mesh_id')) + mesh_id = int(get_text(elem, "mesh_id")) # check if this mesh has been read in from another location already if mesh_id not in meshes: raise ValueError(f'Could not locate mesh with ID "{mesh_id}"') - volume_normalized = elem.get("volume_normalized") volume_normalized = get_text(elem, 'volume_normalized').lower() == 'true' - strengths = get_text(elem, 'strengths') - if strengths is not None: - strengths = [float(b) for b in get_text(elem, 'strengths').split()] - + strengths = get_elem_list(elem, 'strengths', float) return cls(meshes[mesh_id], strengths, volume_normalized) @@ -860,12 +856,10 @@ class PointCloud(Spatial): """ - coord_data = get_text(elem, 'coords') - positions = np.array([float(b) for b in coord_data.split()]).reshape((-1, 3)) + coord_data = get_elem_list(elem, 'coords', float) + positions = np.array(coord_data).reshape((-1, 3)) - strengths = get_text(elem, 'strengths') - if strengths is not None: - strengths = [float(b) for b in strengths.split()] + strengths = get_elem_list(elem, 'strengths', float) return cls(positions, strengths) @@ -979,7 +973,7 @@ class Box(Spatial): """ only_fissionable = get_text(elem, 'type') == 'fission' - params = [float(x) for x in get_text(elem, 'parameters').split()] + params = get_elem_list(elem, "parameters", float) lower_left = params[:len(params)//2] upper_right = params[len(params)//2:] return cls(lower_left, upper_right, only_fissionable) @@ -1046,7 +1040,7 @@ class Point(Spatial): Point distribution generated from XML element """ - xyz = [float(x) for x in get_text(elem, 'parameters').split()] + xyz = get_elem_list(elem, "parameters", float) return cls(xyz) diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index e0475bf78..28d5e87ef 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -12,7 +12,7 @@ import numpy as np from scipy.integrate import trapezoid import openmc.checkvalue as cv -from .._xml import get_text +from .._xml import get_elem_list, get_text from ..mixin import EqualityMixin _INTERPOLATION_SCHEMES = { @@ -57,8 +57,7 @@ class Univariate(EqualityMixin, ABC): return Normal.from_xml_element(elem) elif distribution == 'muir': # Support older files where Muir had its own class - params = [float(x) for x in get_text(elem, 'parameters').split()] - return muir(*params) + return muir(*get_elem_list(elem, "parameters", float)) elif distribution == 'tabular': return Tabular.from_xml_element(elem) elif distribution == 'legendre': @@ -240,7 +239,7 @@ class Discrete(Univariate): Discrete distribution generated from XML element """ - params = [float(x) for x in get_text(elem, 'parameters').split()] + params = get_elem_list(elem, "parameters", float) x = params[:len(params)//2] p = params[len(params)//2:] return cls(x, p) @@ -448,8 +447,8 @@ class Uniform(Univariate): Uniform distribution generated from XML element """ - params = get_text(elem, 'parameters').split() - return cls(*map(float, params)) + params = get_elem_list(elem, "parameters", float) + return cls(*params) class PowerLaw(Univariate): @@ -557,8 +556,8 @@ class PowerLaw(Univariate): Distribution generated from XML element """ - params = get_text(elem, 'parameters').split() - return cls(*map(float, params)) + params = get_elem_list(elem, "parameters", float) + return cls(*params) class Maxwell(Univariate): @@ -737,8 +736,8 @@ class Watt(Univariate): Watt distribution generated from XML element """ - params = get_text(elem, 'parameters').split() - return cls(*map(float, params)) + params = get_elem_list(elem, "parameters", float) + return cls(*params) class Normal(Univariate): @@ -827,8 +826,8 @@ class Normal(Univariate): Normal distribution generated from XML element """ - params = get_text(elem, 'parameters').split() - return cls(*map(float, params)) + params = get_elem_list(elem, "parameters", float) + return cls(*params) def muir(e0: float, m_rat: float, kt: float): @@ -1115,7 +1114,7 @@ class Tabular(Univariate): """ interpolation = get_text(elem, 'interpolation') - params = [float(x) for x in get_text(elem, 'parameters').split()] + params = get_elem_list(elem, "parameters", float) m = (len(params) + 1)//2 # +1 for when len(params) is odd x = params[:m] p = params[m:] diff --git a/openmc/surface.py b/openmc/surface.py index 840c3125d..4839783ff 100644 --- a/openmc/surface.py +++ b/openmc/surface.py @@ -13,6 +13,7 @@ from .checkvalue import check_type, check_value, check_length, check_greater_tha from .mixin import IDManagerMixin, IDWarning from .region import Region, Intersection, Union from .bounding_box import BoundingBox +from ._xml import get_elem_list, get_text _BOUNDARY_TYPES = {'transmission', 'vacuum', 'reflective', 'periodic', 'white'} @@ -451,17 +452,17 @@ class Surface(IDManagerMixin, ABC): """ # Determine appropriate class - surf_type = elem.get('type') + surf_type = get_text(elem, "type") cls = _SURFACE_CLASSES[surf_type] # Determine ID, boundary type, boundary albedo, coefficients kwargs = {} - kwargs['surface_id'] = int(elem.get('id')) - kwargs['boundary_type'] = elem.get('boundary', 'transmission') + kwargs['surface_id'] = int(get_text(elem, "id")) + kwargs['boundary_type'] = get_text(elem, "boundary", "transmission") if kwargs['boundary_type'] in _ALBEDO_BOUNDARIES: - kwargs['albedo'] = float(elem.get('albedo', 1.0)) - kwargs['name'] = elem.get('name') - coeffs = [float(x) for x in elem.get('coeffs').split()] + kwargs['albedo'] = float(get_text(elem, "albedo", 1.0)) + kwargs['name'] = get_text(elem, "name") + coeffs = get_elem_list(elem, "coeffs", float) kwargs.update(dict(zip(cls._coeff_keys, coeffs))) return cls(**kwargs) diff --git a/openmc/tallies.py b/openmc/tallies.py index 3a5b42519..075b1e991 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -15,7 +15,7 @@ import scipy.sparse as sps import openmc import openmc.checkvalue as cv -from ._xml import clean_indentation, get_text +from ._xml import clean_indentation, get_elem_list, get_text from .mixin import IDManagerMixin from .mesh import MeshBase @@ -1006,8 +1006,8 @@ class Tally(IDManagerMixin): Tally object """ - tally_id = int(elem.get('id')) - name = elem.get('name', '') + tally_id = int(get_text(elem, "id")) + name = get_text(elem, "name", "") tally = cls(tally_id=tally_id, name=name) text = get_text(elem, 'multiply_density') @@ -1015,25 +1015,24 @@ class Tally(IDManagerMixin): tally.multiply_density = text in ('true', '1') # Read filters - filters_elem = elem.find('filters') - if filters_elem is not None: - filter_ids = [int(x) for x in filters_elem.text.split()] + filter_ids = get_elem_list(elem, "filters", int) + if filter_ids is not None: tally.filters = [kwargs['filters'][uid] for uid in filter_ids] # Read nuclides - nuclides_elem = elem.find('nuclides') - if nuclides_elem is not None: - tally.nuclides = nuclides_elem.text.split() + nuclides = get_elem_list(elem, "nuclides", str) + if nuclides is not None: + tally.nuclides = nuclides # Read scores - scores_elem = elem.find('scores') - if scores_elem is not None: - tally.scores = scores_elem.text.split() + scores = get_elem_list(elem, "scores", str) + if scores is not None: + tally.scores = scores # Set estimator - estimator_elem = elem.find('estimator') - if estimator_elem is not None: - tally.estimator = estimator_elem.text + estimator = get_text(elem, "estimator") + if estimator is not None: + tally.estimator = estimator # Read triggers tally.triggers = [ @@ -1042,9 +1041,9 @@ class Tally(IDManagerMixin): ] # Read tally derivative - deriv_elem = elem.find('derivative') - if deriv_elem is not None: - deriv_id = int(deriv_elem.text) + deriv = get_text(elem, "derivative") + if deriv is not None: + deriv_id = int(deriv) tally.derivative = kwargs['derivatives'][deriv_id] return tally diff --git a/openmc/tally_derivative.py b/openmc/tally_derivative.py index ff918c1b3..f7ba5dce5 100644 --- a/openmc/tally_derivative.py +++ b/openmc/tally_derivative.py @@ -4,6 +4,7 @@ import lxml.etree as ET import openmc.checkvalue as cv from .mixin import EqualityMixin, IDManagerMixin +from ._xml import get_text class TallyDerivative(EqualityMixin, IDManagerMixin): @@ -122,8 +123,8 @@ class TallyDerivative(EqualityMixin, IDManagerMixin): Tally derivative object """ - derivative_id = int(elem.get("id")) - variable = elem.get("variable") - material = int(elem.get("material")) - nuclide = elem.get("nuclide") if variable == "nuclide_density" else None + derivative_id = int(get_text(elem, "id")) + variable = get_text(elem, "variable") + material = int(get_text(elem, "material")) + nuclide = get_text(elem, "nuclide") if variable == "nuclide_density" else None return cls(derivative_id, variable, material, nuclide) diff --git a/openmc/trigger.py b/openmc/trigger.py index be2537e3a..70b6b7a03 100644 --- a/openmc/trigger.py +++ b/openmc/trigger.py @@ -5,6 +5,7 @@ import lxml.etree as ET import openmc.checkvalue as cv from .mixin import EqualityMixin +from ._xml import get_elem_list, get_text class Trigger(EqualityMixin): @@ -129,16 +130,16 @@ class Trigger(EqualityMixin): """ # Generate trigger object - trigger_type = elem.get("type") - threshold = float(elem.get("threshold")) - ignore_zeros = str(elem.get("ignore_zeros", "false")).lower() + trigger_type = get_text(elem, "type") + threshold = float(get_text(elem, "threshold")) + ignore_zeros = str(get_text(elem, "ignore_zeros", "false")).lower() # Try to convert to bool. Let Trigger error out on instantiation. ignore_zeros = ignore_zeros in ('true', '1') trigger = cls(trigger_type, threshold, ignore_zeros) # Add scores if present - scores = elem.get("scores") + scores = get_elem_list(elem, "scores", str) if scores is not None: - trigger.scores = scores.split() + trigger.scores = scores return trigger diff --git a/openmc/volume.py b/openmc/volume.py index df19def1e..c44adf98a 100644 --- a/openmc/volume.py +++ b/openmc/volume.py @@ -10,7 +10,7 @@ from uncertainties import ufloat import openmc import openmc.checkvalue as cv -from openmc._xml import get_text +from openmc._xml import get_elem_list, get_text _VERSION_VOLUME = 1 @@ -375,13 +375,10 @@ class VolumeCalculation: """ domain_type = get_text(elem, "domain_type") - domain_ids = get_text(elem, "domain_ids").split() - ids = [int(x) for x in domain_ids] + ids = get_elem_list(elem, "domain_ids", int) samples = int(get_text(elem, "samples")) - lower_left = get_text(elem, "lower_left").split() - lower_left = tuple([float(x) for x in lower_left]) - upper_right = get_text(elem, "upper_right").split() - upper_right = tuple([float(x) for x in upper_right]) + lower_left = tuple(get_elem_list(elem, "lower_left", float)) + upper_right = tuple(get_elem_list(elem, "upper_right", float)) # Instantiate some throw-away domains that are used by the constructor # to assign IDs diff --git a/openmc/weight_windows.py b/openmc/weight_windows.py index 90856ebab..5d52a579a 100644 --- a/openmc/weight_windows.py +++ b/openmc/weight_windows.py @@ -14,7 +14,7 @@ from openmc.filter import _PARTICLES from openmc.mesh import MeshBase, RectilinearMesh, CylindricalMesh, SphericalMesh, UnstructuredMesh import openmc.checkvalue as cv from openmc.checkvalue import PathLike -from ._xml import get_text, clean_indentation +from ._xml import get_elem_list, get_text, clean_indentation from .mixin import IDManagerMixin from .utility_funcs import change_directory @@ -379,9 +379,9 @@ class WeightWindows(IDManagerMixin): mesh = meshes[mesh_id] # Read all other parameters - lower_ww_bounds = [float(l) for l in get_text(elem, 'lower_ww_bounds').split()] - upper_ww_bounds = [float(u) for u in get_text(elem, 'upper_ww_bounds').split()] - e_bounds = [float(b) for b in get_text(elem, 'energy_bounds').split()] + lower_ww_bounds = get_elem_list(elem, "lower_ww_bounds", float) + upper_ww_bounds = get_elem_list(elem, "upper_ww_bounds", float) + e_bounds = get_elem_list(elem, "energy_bounds", float) particle_type = get_text(elem, 'particle_type') survival_ratio = float(get_text(elem, 'survival_ratio')) @@ -730,11 +730,8 @@ class WeightWindowGenerator: mesh_id = int(get_text(elem, 'mesh')) mesh = meshes[mesh_id] - - if (energy_bounds := get_text(elem, 'energy_bounds')) is not None: - energy_bounds = [float(x) for x in energy_bounds.split()] - else: - energy_bounds = None + + energy_bounds = get_elem_list(elem, "energy_bounds, float") particle_type = get_text(elem, 'particle_type') wwg = cls(mesh, energy_bounds, particle_type) From a34365396e8bd66698f5481474ebf17a5ed30d14 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Mon, 11 Aug 2025 18:51:45 +0300 Subject: [PATCH 091/373] Remove unused special accessors for tallies (#3527) --- include/openmc/tallies/tally.h | 2 -- src/tallies/tally.cpp | 4 ---- 2 files changed, 6 deletions(-) diff --git a/include/openmc/tallies/tally.h b/include/openmc/tallies/tally.h index 48f678ced..8c088c460 100644 --- a/include/openmc/tallies/tally.h +++ b/include/openmc/tallies/tally.h @@ -169,10 +169,8 @@ public: // We need to have quick access to some filters. The following gives indices // for various filters that could be in the tally or C_NONE if they are not // present. - int energy_filter_ {C_NONE}; int energyout_filter_ {C_NONE}; int delayedgroup_filter_ {C_NONE}; - int cell_filter_ {C_NONE}; vector triggers_; diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index e737f79d3..ba1838602 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -487,10 +487,6 @@ void Tally::add_filter(Filter* filter) energyout_filter_ = filters_.size(); } else if (filter->type() == FilterType::DELAYED_GROUP) { delayedgroup_filter_ = filters_.size(); - } else if (filter->type() == FilterType::CELL) { - cell_filter_ = filters_.size(); - } else if (filter->type() == FilterType::ENERGY) { - energy_filter_ = filters_.size(); } filters_.push_back(filter_idx); } From f8fa751da0437ddf42a1f4873e5162a6fcb1c51e Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 13 Aug 2025 15:41:39 +0200 Subject: [PATCH 092/373] Adding 616 group structure (#3531) --- openmc/mgxs/__init__.py | 94 ++++++++++++++++++++++++++++++++++++++++- src/particle.cpp | 2 +- 2 files changed, 94 insertions(+), 2 deletions(-) diff --git a/openmc/mgxs/__init__.py b/openmc/mgxs/__init__.py index 901c1eabb..f8de84b37 100644 --- a/openmc/mgxs/__init__.py +++ b/openmc/mgxs/__init__.py @@ -21,7 +21,7 @@ GROUP_STRUCTURES = {} - "ECCO-1968_" designed for fine group reactor cell calculations for fast, intermediate and thermal reactor applications ([SAR1990]_) - activation_ energy group structures "VITAMIN-J-42", "VITAMIN-J-175", - "TRIPOLI-315", "CCFE-709_" and "UKAEA-1102_" + "TRIPOLI-315", "LLNL-616", "CCFE-709_" and "UKAEA-1102_" .. _CASMO: http://large.stanford.edu/courses/2013/ph241/dalvi1/docs/c5.physor2006.pdf .. _SCALE44: https://www-nds.iaea.org/publications/indc/indc-czr-0001.pdf @@ -31,6 +31,7 @@ GROUP_STRUCTURES = {} .. _SHEM-361: http://merlin.polymtl.ca/downloads/FP214.pdf .. _activation: https://fispact.ukaea.uk/wiki/Keyword:GETXS .. _VITAMIN-J-42: https://www.oecd-nea.org/dbdata/nds_jefreports/jefreport-10.pdf +.. _LLNL-616: https://fispact.ukaea.uk/manual/user_manual.pdf .. _CCFE-709: https://fispact.ukaea.uk/wiki/CCFE-709_group_structure .. _UKAEA-1102: https://fispact.ukaea.uk/wiki/UKAEA-1102_group_structure .. _ECCO-1968: https://serpent.vtt.fi/mediawiki/index.php/ECCO_1968-group_structure @@ -346,6 +347,97 @@ GROUP_STRUCTURES['SHEM-361'] = np.array([ 4.06569e+06, 4.96585e+06, 6.06530e+06, 6.70319e+06, 7.40817e+06, 8.18730e+06, 9.04836e+06, 9.99999e+06, 1.16183e+07, 1.38403e+07, 1.49182e+07, 1.96403e+07]) +GROUP_STRUCTURES['LLNL-616'] = np.array([ + 1.0000e-5, 1.0471e-5, 1.0965e-5, 1.1482e-5, 1.2023e-5, 1.2589e-5, 1.3183e-5, + 1.3804e-5, 1.4454e-5, 1.5136e-5, 1.5849e-5, 1.6596e-5, 1.7378e-5, 1.8197e-5, + 1.9055e-5, 1.9953e-5, 2.0893e-5, 2.1878e-5, 2.2909e-5, 2.3988e-5, 2.5119e-5, + 2.6303e-5, 2.7542e-5, 2.8840e-5, 3.0200e-5, 3.1623e-5, 3.3113e-5, 3.4674e-5, + 3.6308e-5, 3.8019e-5, 3.9811e-5, 4.1687e-5, 4.3652e-5, 4.5709e-5, 4.7863e-5, + 5.0119e-5, 5.2481e-5, 5.4954e-5, 5.7544e-5, 6.0256e-5, 6.3096e-5, 6.6069e-5, + 6.9183e-5, 7.2444e-5, 7.5858e-5, 7.9433e-5, 8.3176e-5, 8.7096e-5, 9.1201e-5, + 9.5499e-5, 1.0000e-4, 1.0471e-4, 1.0965e-4, 1.1482e-4, 1.2023e-4, 1.2589e-4, + 1.3183e-4, 1.3804e-4, 1.4454e-4, 1.5136e-4, 1.5849e-4, 1.6596e-4, 1.7378e-4, + 1.8197e-4, 1.9055e-4, 1.9953e-4, 2.0893e-4, 2.1878e-4, 2.2909e-4, 2.3988e-4, + 2.5119e-4, 2.6303e-4, 2.7542e-4, 2.8840e-4, 3.0200e-4, 3.1623e-4, 3.3113e-4, + 3.4674e-4, 3.6308e-4, 3.8019e-4, 3.9811e-4, 4.1687e-4, 4.3652e-4, 4.5709e-4, + 4.7863e-4, 5.0119e-4, 5.2481e-4, 5.4954e-4, 5.7544e-4, 6.0256e-4, 6.3096e-4, + 6.6069e-4, 6.9183e-4, 7.2444e-4, 7.5858e-4, 7.9433e-4, 8.3176e-4, 8.7096e-4, + 9.1201e-4, 9.5499e-4, 1.0000e-3, 1.0471e-3, 1.0965e-3, 1.1482e-3, 1.2023e-3, + 1.2589e-3, 1.3183e-3, 1.3804e-3, 1.4454e-3, 1.5136e-3, 1.5849e-3, 1.6596e-3, + 1.7378e-3, 1.8197e-3, 1.9055e-3, 1.9953e-3, 2.0893e-3, 2.1878e-3, 2.2909e-3, + 2.3988e-3, 2.5119e-3, 2.6303e-3, 2.7542e-3, 2.8840e-3, 3.0200e-3, 3.1623e-3, + 3.3113e-3, 3.4674e-3, 3.6308e-3, 3.8019e-3, 3.9811e-3, 4.1687e-3, 4.3652e-3, + 4.5709e-3, 4.7863e-3, 5.0119e-3, 5.2481e-3, 5.4954e-3, 5.7544e-3, 6.0256e-3, + 6.3096e-3, 6.6069e-3, 6.9183e-3, 7.2444e-3, 7.5858e-3, 7.9433e-3, 8.3176e-3, + 8.7096e-3, 9.1201e-3, 9.5499e-3, 1.0000e-2, 1.0471e-2, 1.0965e-2, 1.1482e-2, + 1.2023e-2, 1.2589e-2, 1.3183e-2, 1.3804e-2, 1.4454e-2, 1.5136e-2, 1.5849e-2, + 1.6596e-2, 1.7378e-2, 1.8197e-2, 1.9055e-2, 1.9953e-2, 2.0893e-2, 2.1878e-2, + 2.2909e-2, 2.3988e-2, 2.5119e-2, 2.6303e-2, 2.7542e-2, 2.8840e-2, 3.0200e-2, + 3.1623e-2, 3.3113e-2, 3.4674e-2, 3.6308e-2, 3.8019e-2, 3.9811e-2, 4.1687e-2, + 4.3652e-2, 4.5709e-2, 4.7863e-2, 5.0119e-2, 5.2481e-2, 5.4954e-2, 5.7544e-2, + 6.0256e-2, 6.3096e-2, 6.6069e-2, 6.9183e-2, 7.2444e-2, 7.5858e-2, 7.9433e-2, + 8.3176e-2, 8.7096e-2, 9.1201e-2, 9.5499e-2, 1.0000e-1, 1.0471e-1, 1.0965e-1, + 1.1482e-1, 1.2023e-1, 1.2589e-1, 1.3183e-1, 1.3804e-1, 1.4454e-1, 1.5136e-1, + 1.5849e-1, 1.6596e-1, 1.7378e-1, 1.8197e-1, 1.9055e-1, 1.9953e-1, 2.0893e-1, + 2.1878e-1, 2.2909e-1, 2.3988e-1, 2.5119e-1, 2.6303e-1, 2.7542e-1, 2.8840e-1, + 3.0200e-1, 3.1623e-1, 3.3113e-1, 3.4674e-1, 3.6308e-1, 3.8019e-1, 3.9811e-1, + 4.1687e-1, 4.3652e-1, 4.5709e-1, 4.7863e-1, 5.0119e-1, 5.2481e-1, 5.4954e-1, + 5.7544e-1, 6.0256e-1, 6.3096e-1, 6.6069e-1, 6.9183e-1, 7.2444e-1, 7.5858e-1, + 7.9433e-1, 8.3176e-1, 8.7096e-1, 9.1201e-1, 9.5499e-1, 1.0000e0, 1.0471e0, + 1.0965e0, 1.1482e0, 1.2023e0, 1.2589e0, 1.3183e0, 1.3804e0, 1.4454e0, + 1.5136e0, 1.5849e0, 1.6596e0, 1.7378e0, 1.8197e0, 1.9055e0, 1.9953e0, + 2.0893e0, 2.1878e0, 2.2909e0, 2.3988e0, 2.5119e0, 2.6303e0, 2.7542e0, + 2.8840e0, 3.0200e0, 3.1623e0, 3.3113e0, 3.4674e0, 3.6308e0, 3.8019e0, + 3.9811e0, 4.1687e0, 4.3652e0, 4.5709e0, 4.7863e0, 5.0119e0, 5.2481e0, + 5.4954e0, 5.7544e0, 6.0256e0, 6.3096e0, 6.6069e0, 6.9183e0, 7.2444e0, + 7.5858e0, 7.9433e0, 8.3176e0, 8.7096e0, 9.1201e0, 9.5499e0, 1.0000e1, + 1.0471e1, 1.0965e1, 1.1482e1, 1.2023e1, 1.2589e1, 1.3183e1, 1.3804e1, + 1.4454e1, 1.5136e1, 1.5849e1, 1.6596e1, 1.7378e1, 1.8197e1, 1.9055e1, + 1.9953e1, 2.0893e1, 2.1878e1, 2.2909e1, 2.3988e1, 2.5119e1, 2.6303e1, + 2.7542e1, 2.8840e1, 3.0200e1, 3.1623e1, 3.3113e1, 3.4674e1, 3.6308e1, + 3.8019e1, 3.9811e1, 4.1687e1, 4.3652e1, 4.5709e1, 4.7863e1, 5.0119e1, + 5.2481e1, 5.4954e1, 5.7544e1, 6.0256e1, 6.3096e1, 6.6069e1, 6.9183e1, + 7.2444e1, 7.5858e1, 7.9433e1, 8.3176e1, 8.7096e1, 9.1201e1, 9.5499e1, + 1.0000e2, 1.0471e2, 1.0965e2, 1.1482e2, 1.2023e2, 1.2589e2, 1.3183e2, + 1.3804e2, 1.4454e2, 1.5136e2, 1.5849e2, 1.6596e2, 1.7378e2, 1.8197e2, + 1.9055e2, 1.9953e2, 2.0893e2, 2.1878e2, 2.2909e2, 2.3988e2, 2.5119e2, + 2.6303e2, 2.7542e2, 2.8840e2, 3.0200e2, 3.1623e2, 3.3113e2, 3.4674e2, + 3.6308e2, 3.8019e2, 3.9811e2, 4.1687e2, 4.3652e2, 4.5709e2, 4.7863e2, + 5.0119e2, 5.2481e2, 5.4954e2, 5.7544e2, 6.0256e2, 6.3096e2, 6.6069e2, + 6.9183e2, 7.2444e2, 7.5858e2, 7.9433e2, 8.3176e2, 8.7096e2, 9.1201e2, + 9.5499e2, 1.0000e3, 1.0471e3, 1.0965e3, 1.1482e3, 1.2023e3, 1.2589e3, + 1.3183e3, 1.3804e3, 1.4454e3, 1.5136e3, 1.5849e3, 1.6596e3, 1.7378e3, + 1.8197e3, 1.9055e3, 1.9953e3, 2.0893e3, 2.1878e3, 2.2909e3, 2.3988e3, + 2.5119e3, 2.6303e3, 2.7542e3, 2.8840e3, 3.0200e3, 3.1623e3, 3.3113e3, + 3.4674e3, 3.6308e3, 3.8019e3, 3.9811e3, 4.1687e3, 4.3652e3, 4.5709e3, + 4.7863e3, 5.0119e3, 5.2481e3, 5.4954e3, 5.7544e3, 6.0256e3, 6.3096e3, + 6.6069e3, 6.9183e3, 7.2444e3, 7.5858e3, 7.9433e3, 8.3176e3, 8.7096e3, + 9.1201e3, 9.5499e3, 1.0000e4, 1.0471e4, 1.0965e4, 1.1482e4, 1.2023e4, + 1.2589e4, 1.3183e4, 1.3804e4, 1.4454e4, 1.5136e4, 1.5849e4, 1.6596e4, + 1.7378e4, 1.8197e4, 1.9055e4, 1.9953e4, 2.0893e4, 2.1878e4, 2.2909e4, + 2.3988e4, 2.5119e4, 2.6303e4, 2.7542e4, 2.8840e4, 3.0200e4, 3.1623e4, + 3.3113e4, 3.4674e4, 3.6308e4, 3.8019e4, 3.9811e4, 4.1687e4, 4.3652e4, + 4.5709e4, 4.7863e4, 5.0119e4, 5.2481e4, 5.4954e4, 5.7544e4, 6.0256e4, + 6.3096e4, 6.6069e4, 6.9183e4, 7.2444e4, 7.5858e4, 7.9433e4, 8.3176e4, + 8.7096e4, 9.1201e4, 9.5499e4, 1.0000e5, 1.0471e5, 1.0965e5, 1.1482e5, + 1.2023e5, 1.2589e5, 1.3183e5, 1.3804e5, 1.4454e5, 1.5136e5, 1.5849e5, + 1.6596e5, 1.7378e5, 1.8197e5, 1.9055e5, 1.9953e5, 2.0893e5, 2.1878e5, + 2.2909e5, 2.3988e5, 2.5119e5, 2.6303e5, 2.7542e5, 2.8840e5, 3.0200e5, + 3.1623e5, 3.3113e5, 3.4674e5, 3.6308e5, 3.8019e5, 3.9811e5, 4.1687e5, + 4.3652e5, 4.5709e5, 4.7863e5, 5.0119e5, 5.2481e5, 5.4954e5, 5.7544e5, + 6.0256e5, 6.3096e5, 6.6069e5, 6.9183e5, 7.2444e5, 7.5858e5, 7.9433e5, + 8.3176e5, 8.7096e5, 9.1201e5, 9.5499e5, 1.0000e6, 1.0471e6, 1.0965e6, + 1.1482e6, 1.2023e6, 1.2589e6, 1.3183e6, 1.3804e6, 1.4454e6, 1.5136e6, + 1.5849e6, 1.6596e6, 1.7378e6, 1.8197e6, 1.9055e6, 1.9953e6, 2.0893e6, + 2.1878e6, 2.2909e6, 2.3988e6, 2.5119e6, 2.6303e6, 2.7542e6, 2.8840e6, + 3.0200e6, 3.1623e6, 3.3113e6, 3.4674e6, 3.6308e6, 3.8019e6, 3.9811e6, + 4.1687e6, 4.3652e6, 4.5709e6, 4.7863e6, 5.0119e6, 5.2481e6, 5.4954e6, + 5.7544e6, 6.0256e6, 6.3096e6, 6.6069e6, 6.9183e6, 7.2444e6, 7.5858e6, + 7.9433e6, 8.3176e6, 8.7096e6, 9.1201e6, 9.5499e6, 1.0000e7, 1.0471e7, + 1.0965e7, 1.1482e7, 1.2023e7, 1.2589e7, 1.3183e7, 1.3804e7, 1.4454e7, + 1.5136e7, 1.5849e7, 1.6596e7, 1.7378e7, 1.8197e7, 1.9055e7, 1.9953e7, + 2.0000e7 +]) GROUP_STRUCTURES['CCFE-709'] = np.array([ 1.e-5, 1.0471e-5, 1.0965e-5, 1.1482e-5, 1.2023e-5, 1.2589e-5, 1.3183e-5, 1.3804e-5, 1.4454e-5, 1.5136e-5, diff --git a/src/particle.cpp b/src/particle.cpp index 118b084b0..7a003feb9 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -105,7 +105,7 @@ void Particle::split(double wgt) bank.E = settings::run_CE ? E() : g(); bank.time = time(); - // Convert signed index to a singed surface ID + // Convert signed index to a signed surface ID if (surface() == SURFACE_NONE) { bank.surf_id = SURFACE_NONE; } else { From 14d51e0ebaa4de3f122ec85478002d559245fabc Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 14 Aug 2025 20:26:27 +0200 Subject: [PATCH 093/373] more helpful error message for dose_coefficients (#3534) --- openmc/data/effective_dose/dose.py | 7 ++++++- tests/unit_tests/test_data_dose.py | 20 ++++++++++++++++++++ 2 files changed, 26 insertions(+), 1 deletion(-) diff --git a/openmc/data/effective_dose/dose.py b/openmc/data/effective_dose/dose.py index c7f458d1c..d49043b0a 100644 --- a/openmc/data/effective_dose/dose.py +++ b/openmc/data/effective_dose/dose.py @@ -82,7 +82,12 @@ def dose_coefficients(particle, geometry='AP', data_source='icrp116'): cv.check_value('data_source', data_source, {'icrp74', 'icrp116'}) if (data_source, particle) not in _FILES: - raise ValueError(f"{particle} has no dose data in data source {data_source}.") + available_particles = sorted({p for (ds, p) in _FILES if ds == data_source}) + msg = ( + f"'{particle}' has no dose data in data source {data_source}. " + f"Available particles for {data_source} are: {available_particles}" + ) + raise ValueError(msg) elif (data_source, particle) not in _DOSE_TABLES: _load_dose_icrp(data_source, particle) diff --git a/tests/unit_tests/test_data_dose.py b/tests/unit_tests/test_data_dose.py index 2d80cf838..4f1880014 100644 --- a/tests/unit_tests/test_data_dose.py +++ b/tests/unit_tests/test_data_dose.py @@ -41,3 +41,23 @@ def test_dose_coefficients(): dose_coefficients('neutron', 'ZZ') with raises(ValueError): dose_coefficients('neutron', data_source='icrp7000') + with raises(ValueError) as excinfo: + dose_coefficients("photons", data_source="icrp116") + expected_particles = [ + "electron", + "helium", + "mu+", + "mu-", + "neutron", + "photon", + "photon kerma", + "pi+", + "pi-", + "positron", + "proton", + ] + expected_msg = ( + "'photons' has no dose data in data source icrp116. " + f"Available particles for icrp116 are: {expected_particles}" + ) + assert str(excinfo.value) == expected_msg From 75b581301256c3c77676f798883d993917c1d221 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Mon, 18 Aug 2025 15:42:38 +0200 Subject: [PATCH 094/373] Use cached property for openmc.data.Decay.sources (#3535) Co-authored-by: Paul Romano --- openmc/data/decay.py | 12 +++--------- 1 file changed, 3 insertions(+), 9 deletions(-) diff --git a/openmc/data/decay.py b/openmc/data/decay.py index 66acb2212..1a11d3614 100644 --- a/openmc/data/decay.py +++ b/openmc/data/decay.py @@ -1,4 +1,5 @@ from collections.abc import Iterable +from functools import cached_property from io import StringIO from math import log import re @@ -339,7 +340,6 @@ class Decay(EqualityMixin): self.modes = [] self.spectra = {} self.average_energies = {} - self._sources = None # Get head record items = get_head_record(file_obj) @@ -506,14 +506,9 @@ class Decay(EqualityMixin): """ return cls(ev_or_filename) - @property + @cached_property def sources(self): """Radioactive decay source distributions""" - # If property has been computed already, return it - # TODO: Replace with functools.cached_property when support is Python 3.9+ - if self._sources is not None: - return self._sources - sources = {} name = self.nuclide['name'] decay_constant = self.decay_constant.n @@ -571,8 +566,7 @@ class Decay(EqualityMixin): merged_sources[particle_type] = combine_distributions( dist_list, [1.0]*len(dist_list)) - self._sources = merged_sources - return self._sources + return merged_sources _DECAY_PHOTON_ENERGY = {} From c5a71738642244a5d7a27898dd0491f1e3966a6c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?R=C3=A9mi=20Delaporte-Mathurin?= <40028739+RemDelaporteMathurin@users.noreply.github.com> Date: Mon, 18 Aug 2025 10:34:12 -0400 Subject: [PATCH 095/373] Avoid duplicate materials written to XML (#3536) Co-authored-by: Paul Romano --- openmc/material.py | 2 +- tests/unit_tests/test_materials.py | 16 ++++++++++++++++ 2 files changed, 17 insertions(+), 1 deletion(-) diff --git a/openmc/material.py b/openmc/material.py index 0afe5b670..c7b954b66 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -1927,7 +1927,7 @@ class Materials(cv.CheckedList): file.write(ET.tostring(element, encoding="unicode")) # Write the elements. - for material in sorted(self, key=lambda x: x.id): + for material in sorted(set(self), key=lambda x: x.id): element = material.to_xml_element(nuclides_to_ignore=nuclides_to_ignore) clean_indentation(element, level=level+1) element.tail = element.tail.strip(' ') diff --git a/tests/unit_tests/test_materials.py b/tests/unit_tests/test_materials.py index 6c8c59fc9..03484e2b6 100644 --- a/tests/unit_tests/test_materials.py +++ b/tests/unit_tests/test_materials.py @@ -61,3 +61,19 @@ def test_materials_deplete(): # Ni59 is one of the main activation product of Ni60 in the first irradiation # step. It then decays in the second cooling step (flux = 0) assert Ni59_mat_1_step_1 > 0.0 and Ni59_mat_1_step_1 > Ni59_mat_1_step_2 + + +def test_export_duplicate_materials_to_xml(run_in_tmpdir): + """ + Test exporting Materials to xml with a duplicate and checking that only + unique entities are exported. + """ + my_mat = openmc.Material(name="my_mat") + my_mat2 = openmc.Material(name="my_mat2") + + materials = openmc.Materials([my_mat, my_mat2, my_mat]) + + materials.export_to_xml("materials.xml") + + materials_in = openmc.Materials.from_xml("materials.xml") + assert len(materials_in) == 2 From 68e894c4b01cfdc027b8961a0f02be987bb44c53 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Mon, 18 Aug 2025 16:40:54 +0200 Subject: [PATCH 096/373] Fix a bug in time cutoff behavior (#3526) --- src/particle.cpp | 77 ++++++++----------- src/physics_mg.cpp | 1 + .../time_cutoff/results_true.dat | 4 +- tests/unit_tests/test_mesh.py | 2 +- 4 files changed, 37 insertions(+), 47 deletions(-) diff --git a/src/particle.cpp b/src/particle.cpp index 7a003feb9..a0f1d66bd 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -44,34 +44,30 @@ namespace openmc { double Particle::speed() const { - // Determine mass in eV/c^2 - double mass; - switch (this->type()) { - case ParticleType::neutron: - mass = MASS_NEUTRON_EV; - break; - case ParticleType::photon: - mass = 0.0; - break; - case ParticleType::electron: - case ParticleType::positron: - mass = MASS_ELECTRON_EV; - break; - } - - if (this->E() < 1.0e-9 * mass) { - // If the energy is much smaller than the mass, revert to non-relativistic - // formula. The 1e-9 criterion is specifically chosen as the point below - // which the error from using the non-relativistic formula is less than the - // round-off eror when using the relativistic formula (see analysis at - // https://gist.github.com/paulromano/da3b473fe3df33de94b265bdff0c7817) - return C_LIGHT * std::sqrt(2 * this->E() / mass); + if (settings::run_CE) { + // Determine mass in eV/c^2 + double mass; + switch (this->type()) { + case ParticleType::neutron: + mass = MASS_NEUTRON_EV; + break; + case ParticleType::photon: + mass = 0.0; + break; + case ParticleType::electron: + case ParticleType::positron: + mass = MASS_ELECTRON_EV; + break; + } + // Equivalent to C * sqrt(1-(m/(m+E))^2) without problem at E<E() * (this->E() + 2 * mass)) / + (this->E() + mass); } else { - // Calculate inverse of Lorentz factor - const double inv_gamma = mass / (this->E() + mass); - - // Calculate speed via v = c * sqrt(1 - γ^-2) - return C_LIGHT * std::sqrt(1 - inv_gamma * inv_gamma); + auto& macro_xs = data::mg.macro_xs_[this->material()]; + int macro_t = this->mg_xs_cache().t; + int macro_a = macro_xs.get_angle_index(this->u()); + return 1.0 / macro_xs.get_xs(MgxsType::INVERSE_VELOCITY, this->g(), nullptr, + nullptr, nullptr, macro_t, macro_a); } } @@ -241,8 +237,14 @@ void Particle::event_advance() collision_distance() = -std::log(prn(current_seed())) / macro_xs().total; } - // Select smaller of the two distances - double distance = std::min(boundary().distance(), collision_distance()); + double speed = this->speed(); + double time_cutoff = settings::time_cutoff[static_cast(type())]; + double distance_cutoff = + (time_cutoff < INFTY) ? (time_cutoff - time()) * speed : INFTY; + + // Select smaller of the three distances + double distance = + std::min({boundary().distance(), collision_distance(), distance_cutoff}); // Advance particle in space and time // Short-term solution until the surface source is revised and we can use @@ -250,23 +252,10 @@ void Particle::event_advance() for (int j = 0; j < n_coord(); ++j) { coord(j).r() += distance * coord(j).u(); } - double dt = distance / this->speed(); + double dt = distance / speed; this->time() += dt; this->lifetime() += dt; - // Kill particle if its time exceeds the cutoff - bool hit_time_boundary = false; - double time_cutoff = settings::time_cutoff[static_cast(type())]; - if (time() > time_cutoff) { - double dt = time() - time_cutoff; - time() = time_cutoff; - lifetime() = time_cutoff; - - double push_back_distance = speed() * dt; - this->move_distance(-push_back_distance); - hit_time_boundary = true; - } - // Score track-length tallies if (!model::active_tracklength_tallies.empty()) { score_tracklength_tally(*this, distance); @@ -284,7 +273,7 @@ void Particle::event_advance() } // Set particle weight to zero if it hit the time boundary - if (hit_time_boundary) { + if (distance == distance_cutoff) { wgt() = 0.0; } } diff --git a/src/physics_mg.cpp b/src/physics_mg.cpp index c97a3d6f3..5ebef9c14 100644 --- a/src/physics_mg.cpp +++ b/src/physics_mg.cpp @@ -137,6 +137,7 @@ void create_fission_sites(Particle& p) SourceSite site; site.r = p.r(); site.particle = ParticleType::neutron; + site.time = p.time(); site.wgt = 1. / weight; site.parent_id = p.id(); site.progeny_id = p.n_progeny()++; diff --git a/tests/regression_tests/time_cutoff/results_true.dat b/tests/regression_tests/time_cutoff/results_true.dat index 1cafceb77..d3d5e1b3c 100644 --- a/tests/regression_tests/time_cutoff/results_true.dat +++ b/tests/regression_tests/time_cutoff/results_true.dat @@ -1,5 +1,5 @@ tally 1: -2.000000E+03 -4.000000E+05 +1.383148E+02 +1.913099E+03 0.000000E+00 0.000000E+00 diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index 3c8e988c0..67ca4028e 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -620,7 +620,7 @@ def test_mesh_material_volumes_serialize(): assert new_volumes.by_element(3) == [(2, 1.0)] -def test_raytrace_mesh_infinite_loop(): +def test_raytrace_mesh_infinite_loop(run_in_tmpdir): # Create a model with one large spherical cell sphere = openmc.Sphere(r=100, boundary_type='vacuum') cell = openmc.Cell(region=-sphere) From e878aeb82ff240478e3079787a1f94ea5ac58e7f Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 21 Aug 2025 11:14:21 +0200 Subject: [PATCH 097/373] not printing nuclides with 0 percent to terminal (option 2 ) (#3448) --- openmc/deplete/stepresult.py | 2 +- tests/unit_tests/test_deplete_resultslist.py | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/openmc/deplete/stepresult.py b/openmc/deplete/stepresult.py index 7c86b8645..1a26cbe34 100644 --- a/openmc/deplete/stepresult.py +++ b/openmc/deplete/stepresult.py @@ -233,7 +233,7 @@ class StepResult: ) from e for nuc, _ in sorted(self.index_nuc.items(), key=lambda x: x[1]): atoms = self[0, mat_id, nuc] - if atoms < 0.0: + if atoms <= 0.0: continue atom_per_bcm = atoms / vol * 1e-24 material.add_nuclide(nuc, atom_per_bcm) diff --git a/tests/unit_tests/test_deplete_resultslist.py b/tests/unit_tests/test_deplete_resultslist.py index b22a78650..308eccf7b 100644 --- a/tests/unit_tests/test_deplete_resultslist.py +++ b/tests/unit_tests/test_deplete_resultslist.py @@ -220,5 +220,4 @@ def test_stepresult_get_material(res): # Spot check number densities densities = mat1.get_nuclide_atom_densities() assert densities['Xe135'] == pytest.approx(1e-14) - assert densities['I135'] == pytest.approx(1e-21) assert densities['U234'] == pytest.approx(1.00506e-05) From 5e3249f0063e1bb9c2fd69d3b7542b4106d20baa Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 21 Aug 2025 13:13:50 -0800 Subject: [PATCH 098/373] fix tests that accidentaly got broken (#3543) --- tests/unit_tests/test_material.py | 7 ++++--- tests/unit_tests/test_materials.py | 9 +++++---- 2 files changed, 9 insertions(+), 7 deletions(-) diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index eae814a75..2e3724272 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -738,11 +738,12 @@ def test_material_deplete(): chain_file=chain, ) - for material in depleted_material: + for i_step, material in enumerate(depleted_material): assert isinstance(material, openmc.Material) - assert len(material.get_nuclides()) > len(pristine_material.get_nuclides()) + if i_step > 0: + assert len(material.get_nuclides()) > len(pristine_material.get_nuclides()) - Co58_mat_1_step_0 = depleted_material[0].get_nuclide_atom_densities("Co58")["Co58"] + Co58_mat_1_step_0 = depleted_material[0].get_nuclide_atom_densities("Co58").get("Co58", 0.0) Co58_mat_1_step_1 = depleted_material[1].get_nuclide_atom_densities("Co58")["Co58"] Co58_mat_1_step_2 = depleted_material[2].get_nuclide_atom_densities("Co58")["Co58"] diff --git a/tests/unit_tests/test_materials.py b/tests/unit_tests/test_materials.py index 03484e2b6..5a382b777 100644 --- a/tests/unit_tests/test_materials.py +++ b/tests/unit_tests/test_materials.py @@ -38,13 +38,14 @@ def test_materials_deplete(): assert list(depleted_material.keys()) == [pristine_material_1.id, pristine_material_2.id] for mat_id, materials in depleted_material.items(): - for material in materials: + for i_step, material in enumerate(materials): assert isinstance(material, openmc.Material) - assert len(material.get_nuclides()) > 1 + if i_step > 0: + assert len(material.get_nuclides()) > 1 assert mat_id == material.id mats = depleted_material[pristine_material_1.id] - Co58_mat_1_step_0 = mats[0].get_nuclide_atom_densities("Co58")["Co58"] + Co58_mat_1_step_0 = mats[0].get_nuclide_atom_densities("Co58").get("Co58", 0.0) Co58_mat_1_step_1 = mats[1].get_nuclide_atom_densities("Co58")["Co58"] Co58_mat_1_step_2 = mats[2].get_nuclide_atom_densities("Co58")["Co58"] @@ -53,7 +54,7 @@ def test_materials_deplete(): # It then decays in the second cooling step (flux = 0) assert Co58_mat_1_step_1 > 0.0 and Co58_mat_1_step_1 > Co58_mat_1_step_2 - Ni59_mat_1_step_0 = mats[0].get_nuclide_atom_densities("Ni59")["Ni59"] + Ni59_mat_1_step_0 = mats[0].get_nuclide_atom_densities("Ni59").get("Ni59", 0.0) Ni59_mat_1_step_1 = mats[1].get_nuclide_atom_densities("Ni59")["Ni59"] Ni59_mat_1_step_2 = mats[2].get_nuclide_atom_densities("Ni59")["Ni59"] From d1df80a210f94a9b68194310e1e540a863b2ce8c Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 22 Aug 2025 06:58:39 -0800 Subject: [PATCH 099/373] Leverage particle.move_distance in event advance (#3544) --- src/particle.cpp | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/src/particle.cpp b/src/particle.cpp index a0f1d66bd..fb41d82e9 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -247,11 +247,7 @@ void Particle::event_advance() std::min({boundary().distance(), collision_distance(), distance_cutoff}); // Advance particle in space and time - // Short-term solution until the surface source is revised and we can use - // this->move_distance(distance) - for (int j = 0; j < n_coord(); ++j) { - coord(j).r() += distance * coord(j).u(); - } + this->move_distance(distance); double dt = distance / speed; this->time() += dt; this->lifetime() += dt; From b14eff47603dbc1e52fbef11cced930bbc6869b2 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 27 Aug 2025 22:28:11 +0300 Subject: [PATCH 100/373] fix broken CI (#3551) --- .github/workflows/format-check.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/format-check.yml b/.github/workflows/format-check.yml index cef14ca2c..c2ceb88e2 100644 --- a/.github/workflows/format-check.yml +++ b/.github/workflows/format-check.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v4 - - uses: cpp-linter/cpp-linter-action@v2 + - uses: cpp-linter/cpp-linter-action@v2.16.0 id: linter env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} From 2a278c93a67e6666c4408b752fd9c4f0e91e7cfe Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 28 Aug 2025 02:18:06 +0300 Subject: [PATCH 101/373] Revert "fix broken CI" (#3554) --- .github/workflows/format-check.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/format-check.yml b/.github/workflows/format-check.yml index c2ceb88e2..cef14ca2c 100644 --- a/.github/workflows/format-check.yml +++ b/.github/workflows/format-check.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v4 - - uses: cpp-linter/cpp-linter-action@v2.16.0 + - uses: cpp-linter/cpp-linter-action@v2 id: linter env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} From 5529731e2f7933b3386a854db24edf3e2e535a44 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 29 Aug 2025 15:06:33 +0300 Subject: [PATCH 102/373] Refactor endf_data to be a fixture (#3539) --- openmc/config.py | 16 +++---- tests/conftest.py | 6 ++- tests/unit_tests/test_data_decay.py | 9 ++-- tests/unit_tests/test_data_kalbach_mann.py | 7 +-- tests/unit_tests/test_data_misc.py | 2 +- tests/unit_tests/test_data_multipole.py | 10 ++-- tests/unit_tests/test_data_neutron.py | 56 ++++++++-------------- tests/unit_tests/test_data_photon.py | 7 ++- tests/unit_tests/test_data_thermal.py | 22 ++++----- tests/unit_tests/test_deplete_chain.py | 10 ++-- 10 files changed, 59 insertions(+), 86 deletions(-) diff --git a/openmc/config.py b/openmc/config.py index d61fb2d31..e75973495 100644 --- a/openmc/config.py +++ b/openmc/config.py @@ -193,12 +193,12 @@ def _default_config() -> _Config: """ config = _Config() - if "OPENMC_CROSS_SECTIONS" in os.environ: - config['cross_sections'] = os.environ["OPENMC_CROSS_SECTIONS"] - if "OPENMC_MG_CROSS_SECTIONS" in os.environ: - config['mg_cross_sections'] = os.environ["OPENMC_MG_CROSS_SECTIONS"] - chain_file = os.environ.get("OPENMC_CHAIN_FILE") - xs_path = config.get('cross_sections') + for key,var in _Config._PATH_KEYS.items(): + if var in os.environ: + config[key] = os.environ[var] + + chain_file = config.get("chain_file") + xs_path = config.get("cross_sections") if chain_file is None and xs_path is not None and xs_path.exists(): try: data = DataLibrary.from_xml(xs_path) @@ -209,10 +209,8 @@ def _default_config() -> _Config: else: for lib in reversed(data.libraries): if lib['type'] == 'depletion_chain': - chain_file = xs_path.parent / lib['path'] + config['chain_file'] = xs_path.parent / lib['path'] break - if chain_file is not None: - config['chain_file'] = chain_file return config diff --git a/tests/conftest.py b/tests/conftest.py index cd86da539..fa6718502 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,3 +1,4 @@ +import os import pytest import openmc @@ -28,7 +29,10 @@ def run_in_tmpdir(tmpdir): yield finally: orig.chdir() - + +@pytest.fixture(scope="module") +def endf_data(): + return os.environ['OPENMC_ENDF_DATA'] @pytest.fixture(scope='session', autouse=True) def resolve_paths(): diff --git a/tests/unit_tests/test_data_decay.py b/tests/unit_tests/test_data_decay.py index 8900e7eac..de8d90a43 100644 --- a/tests/unit_tests/test_data_decay.py +++ b/tests/unit_tests/test_data_decay.py @@ -17,25 +17,22 @@ def ufloat_close(a, b): @pytest.fixture(scope='module') -def nb90(): +def nb90(endf_data): """Nb90 decay data.""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'decay', 'dec-041_Nb_090.endf') return openmc.data.Decay.from_endf(filename) @pytest.fixture(scope='module') -def ba137m(): +def ba137m(endf_data): """Ba137_m1 decay data.""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'decay', 'dec-056_Ba_137m1.endf') return openmc.data.Decay.from_endf(filename) @pytest.fixture(scope='module') -def u235_yields(): +def u235_yields(endf_data): """U235 fission product yield data.""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'nfy', 'nfy-092_U_235.endf') return openmc.data.FissionProductYields.from_endf(filename) diff --git a/tests/unit_tests/test_data_kalbach_mann.py b/tests/unit_tests/test_data_kalbach_mann.py index 3b837af7d..5d06669f7 100644 --- a/tests/unit_tests/test_data_kalbach_mann.py +++ b/tests/unit_tests/test_data_kalbach_mann.py @@ -7,6 +7,7 @@ import pytest import numpy as np +import openmc from openmc.data import IncidentNeutron from openmc.data.kalbach_mann import _separation_energy, _AtomicRepresentation from openmc.data import kalbach_slope @@ -129,7 +130,7 @@ def test_kalbach_slope(): ('Hg204.h5', 'n-080_Hg_204.endf') ] ) -def test_comparison_slope_hdf5(hdf5_filename, endf_filename): +def test_comparison_slope_hdf5(hdf5_filename, endf_filename, endf_data): """Test the calculation of the Kalbach-Mann slope done by OpenMC by comparing it to HDF5 data. The test is based on the first product of MT=5 (neutron). The isotopes tested have been selected because the @@ -147,13 +148,13 @@ def test_comparison_slope_hdf5(hdf5_filename, endf_filename): """ # HDF5 data - hdf5_directory = Path(os.environ['OPENMC_CROSS_SECTIONS']).parent + hdf5_directory = Path(openmc.config.get('cross_sections')).parent hdf5_data = IncidentNeutron.from_hdf5(hdf5_directory / hdf5_filename) hdf5_product = hdf5_data[5].products[0] hdf5_distribution = hdf5_product.distribution[0] # ENDF data - endf_directory = Path(os.environ['OPENMC_ENDF_DATA']) + endf_directory = Path(endf_data) endf_path = endf_directory / 'neutrons' / endf_filename endf_data = IncidentNeutron.from_endf(endf_path) endf_product = endf_data[5].products[0] diff --git a/tests/unit_tests/test_data_misc.py b/tests/unit_tests/test_data_misc.py index b65c704af..14db68913 100644 --- a/tests/unit_tests/test_data_misc.py +++ b/tests/unit_tests/test_data_misc.py @@ -30,7 +30,7 @@ def test_data_library(tmpdir): assert os.path.exists(filename) new_lib = openmc.data.DataLibrary() - directory = os.path.dirname(os.environ['OPENMC_CROSS_SECTIONS']) + directory = os.path.dirname(openmc.config.get('cross_sections')) new_lib.register_file(os.path.join(directory, 'H1.h5')) assert new_lib[-1]['type'] == 'neutron' new_lib.register_file(os.path.join(directory, 'c_Zr_in_ZrH.h5')) diff --git a/tests/unit_tests/test_data_multipole.py b/tests/unit_tests/test_data_multipole.py index bc7136a97..105099bb9 100644 --- a/tests/unit_tests/test_data_multipole.py +++ b/tests/unit_tests/test_data_multipole.py @@ -8,14 +8,14 @@ import openmc.data @pytest.fixture(scope='module') def u235(): - directory = pathlib.Path(os.environ['OPENMC_CROSS_SECTIONS']).parent + directory = pathlib.Path(openmc.config.get('cross_sections')).parent u235 = directory / 'wmp' / '092235.h5' return openmc.data.WindowedMultipole.from_hdf5(u235) @pytest.fixture(scope='module') def b10(): - directory = pathlib.Path(os.environ['OPENMC_CROSS_SECTIONS']).parent + directory = pathlib.Path(openmc.config.get('cross_sections')).parent b10 = directory / 'wmp' / '005010.h5' return openmc.data.WindowedMultipole.from_hdf5(b10) @@ -48,17 +48,15 @@ def test_export_to_hdf5(tmpdir, u235): assert os.path.exists(filename) -def test_from_endf(): +def test_from_endf(endf_data): pytest.importorskip('vectfit') - endf_data = os.environ['OPENMC_ENDF_DATA'] endf_file = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') assert openmc.data.WindowedMultipole.from_endf( endf_file, log=True, wmp_options={"n_win": 400, "n_cf": 3}) -def test_from_endf_search(): +def test_from_endf_search(endf_data): pytest.importorskip('vectfit') - endf_data = os.environ['OPENMC_ENDF_DATA'] endf_file = os.path.join(endf_data, 'neutrons', 'n-095_Am_244.endf') assert openmc.data.WindowedMultipole.from_endf( endf_file, log=True, wmp_options={"search": True, 'rtol':1e-2}) diff --git a/tests/unit_tests/test_data_neutron.py b/tests/unit_tests/test_data_neutron.py index db6ae1eb8..d43d93ae5 100644 --- a/tests/unit_tests/test_data_neutron.py +++ b/tests/unit_tests/test_data_neutron.py @@ -14,128 +14,113 @@ _TEMPERATURES = [300., 600., 900.] @pytest.fixture(scope='module') def pu239(): """Pu239 HDF5 data.""" - directory = os.path.dirname(os.environ['OPENMC_CROSS_SECTIONS']) + directory = os.path.dirname(openmc.config.get('cross_sections')) filename = os.path.join(directory, 'Pu239.h5') return openmc.data.IncidentNeutron.from_hdf5(filename) @pytest.fixture(scope='module') -def xe135(): +def xe135(endf_data): """Xe135 ENDF data (contains SLBW resonance range)""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-054_Xe_135.endf') return openmc.data.IncidentNeutron.from_endf(filename) @pytest.fixture(scope='module') -def sm150(): +def sm150(endf_data): """Sm150 ENDF data (contains MLBW resonance range)""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-062_Sm_150.endf') return openmc.data.IncidentNeutron.from_endf(filename) @pytest.fixture(scope='module') -def gd154(): +def gd154(endf_data): """Gd154 ENDF data (contains Reich Moore resonance range and reosnance covariance with LCOMP=1).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-064_Gd_154.endf') return openmc.data.IncidentNeutron.from_endf(filename, covariance=True) @pytest.fixture(scope='module') -def cl35(): +def cl35(endf_data): """Cl35 ENDF data (contains RML resonance range)""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-017_Cl_035.endf') return openmc.data.IncidentNeutron.from_endf(filename) @pytest.fixture(scope='module') -def am241(): +def am241(endf_data): """Am241 ENDF data (contains Madland-Nix fission energy distribution).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-095_Am_241.endf') return openmc.data.IncidentNeutron.from_endf(filename) @pytest.fixture(scope='module') -def u233(): +def u233(endf_data): """U233 ENDF data (contains Watt fission energy distribution).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-092_U_233.endf') return openmc.data.IncidentNeutron.from_endf(filename) @pytest.fixture(scope='module') -def u236(): +def u236(endf_data): """U236 ENDF data (contains Watt fission energy distribution).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-092_U_236.endf') return openmc.data.IncidentNeutron.from_endf(filename) @pytest.fixture(scope='module') -def na22(): +def na22(endf_data): """Na22 ENDF data (contains evaporation spectrum).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-011_Na_022.endf') return openmc.data.IncidentNeutron.from_endf(filename) @pytest.fixture(scope='module') -def na23(): +def na23(endf_data): """Na23 ENDF data (contains MLBW resonance covariance with LCOMP=0).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-011_Na_023.endf') return openmc.data.IncidentNeutron.from_endf(filename, covariance=True) @pytest.fixture(scope='module') -def be9(): +def be9(endf_data): """Be9 ENDF data (contains laboratory angle-energy distribution).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-004_Be_009.endf') return openmc.data.IncidentNeutron.from_endf(filename) @pytest.fixture(scope='module') -def h2(): - endf_data = os.environ['OPENMC_ENDF_DATA'] +def h2(endf_data): endf_file = os.path.join(endf_data, 'neutrons', 'n-001_H_002.endf') return openmc.data.IncidentNeutron.from_njoy( endf_file, temperatures=_TEMPERATURES) @pytest.fixture(scope='module') -def am244(): - endf_data = os.environ['OPENMC_ENDF_DATA'] +def am244(endf_data): endf_file = os.path.join(endf_data, 'neutrons', 'n-095_Am_244.endf') return openmc.data.IncidentNeutron.from_njoy(endf_file) @pytest.fixture(scope='module') -def ti50(): +def ti50(endf_data): """Ti50 ENDF data (contains Multi-level Breit-Wigner resonance range and resonance covariance with LCOMP=1).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-022_Ti_050.endf') return openmc.data.IncidentNeutron.from_endf(filename, covariance=True) @pytest.fixture(scope='module') -def cf252(): +def cf252(endf_data): """Cf252 ENDF data (contains RM resonance covariance with LCOMP=0).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-098_Cf_252.endf') return openmc.data.IncidentNeutron.from_endf(filename, covariance=True) @pytest.fixture(scope='module') -def th232(): +def th232(endf_data): """Th232 ENDF data (contains RM resonance covariance with LCOMP=2).""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'neutrons', 'n-090_Th_232.endf') return openmc.data.IncidentNeutron.from_endf(filename, covariance=True) @@ -453,8 +438,7 @@ def test_laboratory(be9): @needs_njoy -def test_correlated(tmpdir): - endf_data = os.environ['OPENMC_ENDF_DATA'] +def test_correlated(tmpdir, endf_data): endf_file = os.path.join(endf_data, 'neutrons', 'n-014_Si_030.endf') si30 = openmc.data.IncidentNeutron.from_njoy(endf_file, heatr=False) @@ -480,8 +464,7 @@ def test_nbody(tmpdir, h2): @needs_njoy -def test_ace_convert(run_in_tmpdir): - endf_data = os.environ['OPENMC_ENDF_DATA'] +def test_ace_convert(run_in_tmpdir, endf_data): filename = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') ace_ascii = 'ace_ascii' ace_binary = 'ace_binary' @@ -515,8 +498,7 @@ def test_ace_table_types(): @needs_njoy -def test_high_temperature(): - endf_data = os.environ['OPENMC_ENDF_DATA'] +def test_high_temperature(endf_data): endf_file = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') # Ensure that from_njoy works when given a high temperature diff --git a/tests/unit_tests/test_data_photon.py b/tests/unit_tests/test_data_photon.py index 010ac1f35..98b180f52 100644 --- a/tests/unit_tests/test_data_photon.py +++ b/tests/unit_tests/test_data_photon.py @@ -9,9 +9,8 @@ import openmc.data @pytest.fixture(scope='module') -def elements_endf(): +def elements_endf(endf_data): """Dictionary of element ENDF data indexed by atomic symbol.""" - endf_data = os.environ['OPENMC_ENDF_DATA'] elements = {'H': 1, 'O': 8, 'Al': 13, 'Cu': 29, 'Ag': 47, 'U': 92, 'Pu': 94} data = {} for symbol, Z in elements.items(): @@ -145,8 +144,8 @@ def test_export_to_hdf5(tmpdir, element): element2.export_to_hdf5(filename, 'w') -def test_photodat_only(run_in_tmpdir): - endf_dir = Path(os.environ['OPENMC_ENDF_DATA']) +def test_photodat_only(run_in_tmpdir, endf_data): + endf_dir = Path(endf_data) photoatomic_file = endf_dir / 'photoat' / 'photoat-001_H_000.endf' data = openmc.data.IncidentPhoton.from_endf(photoatomic_file) data.export_to_hdf5('tmp.h5', 'w') diff --git a/tests/unit_tests/test_data_thermal.py b/tests/unit_tests/test_data_thermal.py index c9fd9045b..c444d0c58 100644 --- a/tests/unit_tests/test_data_thermal.py +++ b/tests/unit_tests/test_data_thermal.py @@ -13,7 +13,7 @@ from . import needs_njoy @pytest.fixture(scope='module') def h2o(): """H in H2O thermal scattering data.""" - directory = os.path.dirname(os.environ['OPENMC_CROSS_SECTIONS']) + directory = os.path.dirname(openmc.config.get('cross_sections')) filename = os.path.join(directory, 'c_H_in_H2O.h5') return openmc.data.ThermalScattering.from_hdf5(filename) @@ -21,15 +21,14 @@ def h2o(): @pytest.fixture(scope='module') def graphite(): """Graphite thermal scattering data.""" - directory = os.path.dirname(os.environ['OPENMC_CROSS_SECTIONS']) + directory = os.path.dirname(openmc.config.get('cross_sections')) filename = os.path.join(directory, 'c_Graphite.h5') return openmc.data.ThermalScattering.from_hdf5(filename) @pytest.fixture(scope='module') -def h2o_njoy(): +def h2o_njoy(endf_data): """H in H2O generated using NJOY.""" - endf_data = os.environ['OPENMC_ENDF_DATA'] path_h1 = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') path_h2o = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinH2O.endf') return openmc.data.ThermalScattering.from_njoy( @@ -37,17 +36,15 @@ def h2o_njoy(): @pytest.fixture(scope='module') -def hzrh(): +def hzrh(endf_data): """H in ZrH thermal scattering data.""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinZrH.endf') return openmc.data.ThermalScattering.from_endf(filename, divide_incoherent_elastic=True) @pytest.fixture(scope='module') -def hzrh_njoy(): +def hzrh_njoy(endf_data): """H in ZrH generated using NJOY.""" - endf_data = os.environ['OPENMC_ENDF_DATA'] path_h1 = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') path_hzrh = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinZrH.endf') with_endf_data = openmc.data.ThermalScattering.from_njoy( @@ -60,9 +57,8 @@ def hzrh_njoy(): @pytest.fixture(scope='module') -def sio2(): +def sio2(endf_data): """SiO2 thermal scattering data.""" - endf_data = os.environ['OPENMC_ENDF_DATA'] filename = os.path.join(endf_data, 'thermal_scatt', 'tsl-SiO2.endf') return openmc.data.ThermalScattering.from_endf(filename, divide_incoherent_elastic=True) @@ -102,8 +98,7 @@ def test_graphite_xs(graphite): assert elastic([1e-3, 1.0]) == pytest.approx([0.0, 0.62586153]) @needs_njoy -def test_graphite_njoy(): - endf_data = os.environ['OPENMC_ENDF_DATA'] +def test_graphite_njoy(endf_data): path_c0 = os.path.join(endf_data, 'neutrons', 'n-006_C_000.endf') path_gr = os.path.join(endf_data, 'thermal_scatt', 'tsl-graphite.endf') graphite = openmc.data.ThermalScattering.from_njoy( @@ -141,8 +136,7 @@ def test_continuous_dist(h2o_njoy): assert isinstance(dist, openmc.data.IncoherentInelasticAE) -def test_h2o_endf(): - endf_data = os.environ['OPENMC_ENDF_DATA'] +def test_h2o_endf(endf_data): filename = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinH2O.endf') h2o = openmc.data.ThermalScattering.from_endf(filename, divide_incoherent_elastic=True) assert not h2o.elastic diff --git a/tests/unit_tests/test_deplete_chain.py b/tests/unit_tests/test_deplete_chain.py index bd5cc2263..e90b61022 100644 --- a/tests/unit_tests/test_deplete_chain.py +++ b/tests/unit_tests/test_deplete_chain.py @@ -54,11 +54,11 @@ def simple_chain(): @pytest.fixture(scope='module') -def endf_chain(): - endf_data = Path(os.environ['OPENMC_ENDF_DATA']) - decay_data = (endf_data / 'decay').glob('*.endf') - fpy_data = (endf_data / 'nfy').glob('*.endf') - neutron_data = (endf_data / 'neutrons').glob('*.endf') +def endf_chain(endf_data): + endf_dir = Path(endf_data) + decay_data = (endf_dir / 'decay').glob('*.endf') + fpy_data = (endf_dir / 'nfy').glob('*.endf') + neutron_data = (endf_dir / 'neutrons').glob('*.endf') return Chain.from_endf(decay_data, fpy_data, neutron_data) From ec15803d4134e7e72384801ce08b03b45608d6ba Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Sat, 30 Aug 2025 03:39:45 +0200 Subject: [PATCH 103/373] adding ecco 33 (#3556) --- openmc/mgxs/__init__.py | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/openmc/mgxs/__init__.py b/openmc/mgxs/__init__.py index f8de84b37..5de85afb0 100644 --- a/openmc/mgxs/__init__.py +++ b/openmc/mgxs/__init__.py @@ -18,6 +18,8 @@ GROUP_STRUCTURES = {} ([ZAL1999]_ and [REARDEN2013]_) - "MPACT-X" (where X is 51 (PWR), 60 (BWR), 69 (Magnox)) from the MPACT_ reactor physics code ([KIM2019]_ and [KIM2020]_) +- "ECCO-33" intended for fast reactor criticality benchmarks. It’s derived as a + subset of VITAMIN‑J - "ECCO-1968_" designed for fine group reactor cell calculations for fast, intermediate and thermal reactor applications ([SAR1990]_) - activation_ energy group structures "VITAMIN-J-42", "VITAMIN-J-175", @@ -25,6 +27,7 @@ GROUP_STRUCTURES = {} .. _CASMO: http://large.stanford.edu/courses/2013/ph241/dalvi1/docs/c5.physor2006.pdf .. _SCALE44: https://www-nds.iaea.org/publications/indc/indc-czr-0001.pdf +.. _ECCO-33: https://serpent.vtt.fi/mediawiki/index.php/ECCO_33-group_structure .. _SCALE252: https://oecd-nea.org/science/wpncs/amct/workingarea/meeting2013/EGAMCT2013_08.pdf .. _MPACT: https://vera.ornl.gov/mpact/ .. _XMAS-172: https://www-nds.iaea.org/wimsd/energy.htm @@ -81,6 +84,16 @@ GROUP_STRUCTURES['CASMO-25'] = np.array([ 0., 3.e-2, 5.8e-2, 1.4e-1, 2.8e-1, 3.5e-1, 6.25e-1, 9.72e-1, 1.02, 1.097, 1.15, 1.855, 4., 9.877, 1.5968e1, 1.4873e2, 5.53e3, 9.118e3, 1.11e5, 5.e5, 8.21e5, 1.353e6, 2.231e6, 3.679e6, 6.0655e6, 2.e7]) +GROUP_STRUCTURES['ECCO-33'] = np.array([ + 1.0000100000E-05, 1.0000000000E-01, 5.4000000000E-01, 4.0000000000E+00, + 8.3152870000E+00, 1.3709590000E+01, 2.2603290000E+01, 4.0169000000E+01, + 6.7904050000E+01, 9.1660880000E+01, 1.4862540000E+02, 3.0432480000E+02, + 4.5399930000E+02, 7.4851830000E+02, 1.2340980000E+03, 2.0346840000E+03, + 3.3546260000E+03, 5.5308440000E+03, 9.1188200000E+03, 1.5034390000E+04, + 2.4787520000E+04, 4.0867710000E+04, 6.7379470000E+04, 1.1109000000E+05, + 1.8315640000E+05, 3.0197380000E+05, 4.9787070000E+05, 8.2085000000E+05, + 1.3533530000E+06, 2.2313020000E+06, 3.6787940000E+06, 6.0653070000E+06, + 1.0000000000E+07, 1.9640330000E+07]) GROUP_STRUCTURES['CASMO-40'] = np.array([ 0., 1.5e-2, 3.e-2, 4.2e-2, 5.8e-2, 8.e-2, 1.e-1, 1.4e-1, 1.8e-1, 2.2e-1, 2.8e-1, 3.5e-1, 6.25e-1, 8.5e-1, 9.5e-1, From 00edc77691c60411cf00431fdc6788f8fceb886a Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Sat, 30 Aug 2025 05:39:46 +0200 Subject: [PATCH 104/373] Change test order to run unit tests first. (#3533) Co-authored-by: Paul Romano --- openmc/cell.py | 6 +++--- openmc/config.py | 6 +++--- tests/unit_tests/test_config.py | 5 +++-- tools/ci/gha-script.sh | 4 ++-- 4 files changed, 11 insertions(+), 10 deletions(-) diff --git a/openmc/cell.py b/openmc/cell.py index 672afe095..88aaebc8f 100644 --- a/openmc/cell.py +++ b/openmc/cell.py @@ -567,10 +567,10 @@ class Cell(IDManagerMixin): .. versionadded:: 0.14.0 """ # Create dummy universe but preserve used_ids - next_id = openmc.Universe.next_id + next_id = openmc.UniverseBase.next_id u = openmc.Universe(cells=[self]) - openmc.Universe.used_ids.remove(u.id) - openmc.Universe.next_id = next_id + openmc.UniverseBase.used_ids.remove(u.id) + openmc.UniverseBase.next_id = next_id return u.plot(*args, **kwargs) def create_xml_subelement(self, xml_element, memo=None): diff --git a/openmc/config.py b/openmc/config.py index e75973495..23d8e23a7 100644 --- a/openmc/config.py +++ b/openmc/config.py @@ -178,7 +178,7 @@ class _Config(MutableMapping): self[key] = previous_value -def _default_config() -> _Config: +def _default_config(**kwargs) -> _Config: """Create a configuration initialized from environment variables. This function checks for OPENMC_CROSS_SECTIONS, OPENMC_MG_CROSS_SECTIONS, @@ -192,11 +192,11 @@ def _default_config() -> _Config: A new configuration object. """ - config = _Config() + config = _Config(kwargs) for key,var in _Config._PATH_KEYS.items(): if var in os.environ: config[key] = os.environ[var] - + chain_file = config.get("chain_file") xs_path = config.get("cross_sections") if chain_file is None and xs_path is not None and xs_path.exists(): diff --git a/tests/unit_tests/test_config.py b/tests/unit_tests/test_config.py index 242c59b5e..45e6a7e5a 100644 --- a/tests/unit_tests/test_config.py +++ b/tests/unit_tests/test_config.py @@ -13,6 +13,7 @@ def reset_config_and_env(): """A fixture to ensure each test has a clean config, env, and CWD.""" original_env = dict(os.environ) original_cwd = os.getcwd() + original_resolve_paths = openmc.config["resolve_paths"] # Reset environment variables that affect config for key in ['OPENMC_CROSS_SECTIONS', 'OPENMC_MG_CROSS_SECTIONS', 'OPENMC_CHAIN_FILE']: @@ -25,13 +26,13 @@ def reset_config_and_env(): try: yield finally: - # Restore environment and CWD + # Restore environment, CWD and resolve_paths os.environ.clear() os.environ.update(original_env) os.chdir(original_cwd) # Restore config one last time for safety between modules - openmc.config = _default_config() + openmc.config = _default_config(resolve_paths=original_resolve_paths) def test_config_basics(): diff --git a/tools/ci/gha-script.sh b/tools/ci/gha-script.sh index c7c634ffa..c0f754c32 100755 --- a/tools/ci/gha-script.sh +++ b/tools/ci/gha-script.sh @@ -14,5 +14,5 @@ if [[ $EVENT == 'y' ]]; then args="${args} --event " fi -# Run regression and unit tests -pytest --cov=openmc -v $args tests +# Run unit tests and then regression tests +pytest --cov=openmc -v $args tests/unit_tests tests/regression_tests From eaed4009873e6dc28e0aa0794209be2857552163 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 3 Sep 2025 05:52:27 +0200 Subject: [PATCH 105/373] Fixed a bug in plotting cross sections with S(a,b) data (#3558) --- openmc/plotter.py | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/openmc/plotter.py b/openmc/plotter.py index 85c4963a7..693cdaca4 100644 --- a/openmc/plotter.py +++ b/openmc/plotter.py @@ -413,7 +413,8 @@ def _calculate_cexs_nuclide(this, types, temperature=294., sab_name=None, # Prep S(a,b) data if needed if sab_name: - sab = openmc.data.ThermalScattering.from_hdf5(sab_name) + sab = openmc.data.ThermalScattering.from_hdf5( + library.get_by_material(sab_name, data_type='thermal')['path']) # Obtain the nearest temperature if strT in sab.temperatures: sabT = strT @@ -640,14 +641,13 @@ def _calculate_cexs_elem_mat(this, types, temperature=294., sab = openmc.data.ThermalScattering.from_hdf5( library.get_by_material(sab_name, data_type='thermal')['path']) for nuc in sab.nuclides: - sabs[nuc] = library.get_by_material(sab_name, - data_type='thermal')['path'] + sabs[nuc] = sab_name else: if sab_name: - sab = openmc.data.ThermalScattering.from_hdf5(sab_name) + sab = openmc.data.ThermalScattering.from_hdf5( + library.get_by_material(sab_name, data_type='thermal')['path']) for nuc in sab.nuclides: - sabs[nuc] = library.get_by_material(sab_name, - data_type='thermal')['path'] + sabs[nuc] = sab_name # Now we can create the data sets to be plotted xs = {} @@ -655,8 +655,8 @@ def _calculate_cexs_elem_mat(this, types, temperature=294., for nuclide in nuclides.items(): name = nuclide[0] nuc = nuclide[1] - sab_tab = sabs[name] - temp_E, temp_xs = calculate_cexs(nuc, types, T, sab_tab, cross_sections, + sab_name = sabs[name] + temp_E, temp_xs = calculate_cexs(nuc, types, T, sab_name, cross_sections, ncrystal_cfg=ncrystal_cfg ) E.append(temp_E) From 5918564727a34ac7bb071ceafe1a7bf4d50542d7 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Wed, 3 Sep 2025 11:35:11 -0500 Subject: [PATCH 106/373] Bump up tolerance for flaky activation test (#3560) --- tests/unit_tests/test_deplete_activation.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/tests/unit_tests/test_deplete_activation.py b/tests/unit_tests/test_deplete_activation.py index 6afea8c9f..cbe00d680 100644 --- a/tests/unit_tests/test_deplete_activation.py +++ b/tests/unit_tests/test_deplete_activation.py @@ -45,7 +45,7 @@ ENERGIES = np.logspace(log10(1e-5), log10(2e7), 100) @pytest.mark.parametrize("reaction_rate_mode,reaction_rate_opts,tolerance", [ ("direct", {}, 1e-5), - ("flux", {'energies': ENERGIES}, 0.01), + ("flux", {'energies': ENERGIES}, 0.1), ("flux", {'energies': ENERGIES, 'reactions': ['(n,gamma)']}, 1e-5), ("flux", {'energies': ENERGIES, 'reactions': ['(n,gamma)'], 'nuclides': ['W186', 'H3']}, 1e-2), ]) @@ -61,11 +61,10 @@ def test_activation(run_in_tmpdir, model, reaction_rate_mode, reaction_rate_opts w186 = openmc.deplete.Nuclide('W186') w186.add_reaction('(n,gamma)', None, 0.0, 1.0) chain.add_nuclide(w186) - chain.export_to_xml('test_chain.xml') # Create transport operator op = openmc.deplete.CoupledOperator( - model, 'test_chain.xml', + model, chain, normalization_mode="source-rate", reaction_rate_mode=reaction_rate_mode, reaction_rate_opts=reaction_rate_opts, From 366509051381db89a3a6a7b3346e3b339e8af0af Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Fri, 5 Sep 2025 06:34:49 -0500 Subject: [PATCH 107/373] Do not apply boundary conditions when initialized in volume calculation mode (#3562) --- src/particle.cpp | 3 ++- tests/unit_tests/test_mesh.py | 27 +++++++++++++++++++++++++++ 2 files changed, 29 insertions(+), 1 deletion(-) diff --git a/src/particle.cpp b/src/particle.cpp index fb41d82e9..fd4df14c3 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -544,7 +544,8 @@ void Particle::cross_surface(const Surface& surf) #endif // Handle any applicable boundary conditions. - if (surf.bc_ && settings::run_mode != RunMode::PLOTTING) { + if (surf.bc_ && settings::run_mode != RunMode::PLOTTING && + settings::run_mode != RunMode::VOLUME) { surf.bc_->handle_particle(*this, surf); return; } diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index 67ca4028e..1930e3264 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -620,6 +620,33 @@ def test_mesh_material_volumes_serialize(): assert new_volumes.by_element(3) == [(2, 1.0)] +def test_mesh_material_volumes_boundary_conditions(sphere_model): + """Test the material volumes method using a regular mesh + that overlaps with a vacuum boundary condition.""" + + mesh = openmc.SphericalMesh.from_domain(sphere_model.geometry, dimension=(1, 1, 1)) + # extend mesh beyond the outer sphere surface to test rays crossing the boundary condition + mesh.r_grid[-1] += 5.0 + + # add a new cell to the modelthat occupies the outside of the sphere + sphere_surfaces = list(filter(lambda s: isinstance(s, openmc.Sphere), + sphere_model.geometry.get_all_surfaces().values())) + outer_cell = openmc.Cell(region=+sphere_surfaces[0]) + sphere_model.geometry.root_universe.add_cell(outer_cell) + + volumes = mesh.material_volumes(sphere_model, (0, 100, 100)) + sphere_volume = 4/3*np.pi*25**3 + mats = sphere_model.materials + expected_volumes = [(mats[0].id, 0.25*sphere_volume), + (mats[1].id, 0.25*sphere_volume), + (mats[2].id, 0.5*sphere_volume), + (None, 4/3*np.pi*mesh.r_grid[-1]**3 - sphere_volume)] + + for evaluated, expected in zip(volumes.by_element(0), expected_volumes): + assert evaluated[0] == expected[0] + assert evaluated[1] == pytest.approx(expected[1], rel=1e-2) + + def test_raytrace_mesh_infinite_loop(run_in_tmpdir): # Create a model with one large spherical cell sphere = openmc.Sphere(r=100, boundary_type='vacuum') From ca4295748d1b547ea3e5d9c8fb1ec55b64809289 Mon Sep 17 00:00:00 2001 From: Robert Carlsen Date: Wed, 10 Sep 2025 20:13:28 -0600 Subject: [PATCH 108/373] depletion: fix performance of chain matrix construction (#3567) Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> --- openmc/deplete/chain.py | 28 +++++++++++++++++----------- 1 file changed, 17 insertions(+), 11 deletions(-) diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index f1a23317f..ac5c02aa5 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -627,9 +627,15 @@ class Chain: """ reactions = set() - # Use DOK matrix as intermediate representation for matrix n = len(self) - matrix = sp.dok_matrix((n, n)) + + # we accumulate indices and value entries for everything and create the matrix + # in one step at the end to avoid expensive index checks scipy otherwise does. + rows, cols, vals = [], [], [] + def setval(i, j, val): + rows.append(i) + cols.append(j) + vals.append(val) if fission_yields is None: fission_yields = self.get_default_fission_yields() @@ -639,7 +645,7 @@ class Chain: if nuc.half_life is not None: decay_constant = math.log(2) / nuc.half_life if decay_constant != 0.0: - matrix[i, i] -= decay_constant + setval(i, i, -decay_constant) # Gain from radioactive decay if nuc.n_decay_modes != 0: @@ -650,19 +656,19 @@ class Chain: if branch_val != 0.0: if target is not None: k = self.nuclide_dict[target] - matrix[k, i] += branch_val + setval(k, i, branch_val) # Produce alphas and protons from decay if 'alpha' in decay_type: k = self.nuclide_dict.get('He4') if k is not None: count = decay_type.count('alpha') - matrix[k, i] += count * branch_val + setval(k, i, count * branch_val) elif 'p' in decay_type: k = self.nuclide_dict.get('H1') if k is not None: count = decay_type.count('p') - matrix[k, i] += count * branch_val + setval(k, i, count * branch_val) if nuc.name in rates.index_nuc: # Extract all reactions for this nuclide in this cell @@ -679,13 +685,13 @@ class Chain: if r_type not in reactions: reactions.add(r_type) if path_rate != 0.0: - matrix[i, i] -= path_rate + setval(i, i, -path_rate) # Gain term; allow for total annihilation for debug purposes if r_type != 'fission': if target is not None and path_rate != 0.0: k = self.nuclide_dict[target] - matrix[k, i] += path_rate * br + setval(k, i, path_rate * br) # Determine light nuclide production, e.g., (n,d) should # produce H2 @@ -693,20 +699,20 @@ class Chain: for light_nuc in light_nucs: k = self.nuclide_dict.get(light_nuc) if k is not None: - matrix[k, i] += path_rate * br + setval(k, i, path_rate * br) else: for product, y in fission_yields[nuc.name].items(): yield_val = y * path_rate if yield_val != 0.0: k = self.nuclide_dict[product] - matrix[k, i] += yield_val + setval(k, i, yield_val) # Clear set of reactions reactions.clear() # Return CSC representation instead of DOK - return matrix.tocsc() + return sp.csc_matrix((vals, (rows, cols)), shape=(n, n)) def form_rr_term(self, tr_rates, current_timestep, mats): """Function to form the transfer rate term matrices. From c7175289eb0f801b38b7b684a5ddd4803261f66a Mon Sep 17 00:00:00 2001 From: Jack Fletcher <115663563+j-fletcher@users.noreply.github.com> Date: Thu, 11 Sep 2025 08:57:02 -0400 Subject: [PATCH 109/373] PowerLaw raises an error if sampling interval contains negative values (#3542) --- openmc/stats/univariate.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index 28d5e87ef..d6cf19f2b 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -480,6 +480,9 @@ class PowerLaw(Univariate): """ def __init__(self, a: float = 0.0, b: float = 1.0, n: float = 0.): + if a >= b: + raise ValueError( + "Lower bound of sampling interval must be less than upper bound.") self.a = a self.b = b self.n = n @@ -494,6 +497,9 @@ class PowerLaw(Univariate): @a.setter def a(self, a): cv.check_type('interval lower bound', a, Real) + if a < 0: + raise ValueError( + "PowerLaw sampling is restricted to positive-valued intervals.") self._a = a @property @@ -503,6 +509,9 @@ class PowerLaw(Univariate): @b.setter def b(self, b): cv.check_type('interval upper bound', b, Real) + if b < 0: + raise ValueError( + "PowerLaw sampling is restricted to positive-valued intervals.") self._b = b @property From afd9d0607445f00c6de97b1ff866521c319722b0 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 12 Sep 2025 22:23:17 +0200 Subject: [PATCH 110/373] Fixed a bug when combining TimeFilter, MeshFilter, and tracklength estimator (#3525) Co-authored-by: Paul Romano --- include/openmc/tallies/tally.h | 10 ++++ include/openmc/tallies/tally_scoring.h | 10 ++++ src/particle.cpp | 5 ++ src/tallies/tally.cpp | 80 ++++++++++++++++++++----- src/tallies/tally_scoring.cpp | 59 ++++++++++++++++-- tests/unit_tests/test_mesh.py | 83 +++++++++++++++++++++++++- 6 files changed, 227 insertions(+), 20 deletions(-) diff --git a/include/openmc/tallies/tally.h b/include/openmc/tallies/tally.h index 8c088c460..3beeb9d5a 100644 --- a/include/openmc/tallies/tally.h +++ b/include/openmc/tallies/tally.h @@ -203,11 +203,14 @@ extern vector> tallies; extern vector active_tallies; extern vector active_analog_tallies; extern vector active_tracklength_tallies; +extern vector active_timed_tracklength_tallies; extern vector active_collision_tallies; extern vector active_meshsurf_tallies; extern vector active_surface_tallies; extern vector active_pulse_height_tallies; extern vector pulse_height_cells; +extern vector time_grid; + } // namespace model namespace simulation { @@ -239,6 +242,13 @@ void read_tallies_xml(pugi::xml_node root); //! batch to a new random variable void accumulate_tallies(); +//! Determine distance to next time boundary +// +//! \param time Current time of particle +//! \param speed Speed of particle +//! \return Distance to next time boundary (or INFTY if none) +double distance_to_time_boundary(double time, double speed); + //! Determine which tallies should be active void setup_active_tallies(); diff --git a/include/openmc/tallies/tally_scoring.h b/include/openmc/tallies/tally_scoring.h index 28f1f1622..c3ab779e6 100644 --- a/include/openmc/tallies/tally_scoring.h +++ b/include/openmc/tallies/tally_scoring.h @@ -91,6 +91,16 @@ void score_analog_tally_mg(Particle& p); //! \param distance The distance in [cm] traveled by the particle void score_tracklength_tally(Particle& p, double distance); +//! Score time filtered tallies using a tracklength estimate of the flux. +// +//! This is triggered at every event (surface crossing, lattice crossing, or +//! collision) and thus cannot be done for tallies that require post-collision +//! information. +// +//! \param p The particle being tracked +//! \param total_distance The distance in [cm] traveled by the particle +void score_timed_tracklength_tally(Particle& p, double total_distance); + //! Score surface or mesh-surface tallies for particle currents. // //! \param p The particle being tracked diff --git a/src/particle.cpp b/src/particle.cpp index fd4df14c3..f25ada02c 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -252,6 +252,11 @@ void Particle::event_advance() this->time() += dt; this->lifetime() += dt; + // Score timed track-length tallies + if (!model::active_timed_tracklength_tallies.empty()) { + score_timed_tracklength_tally(*this, distance); + } + // Score track-length tallies if (!model::active_tracklength_tallies.empty()) { score_tracklength_tally(*this, distance); diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index ba1838602..ae0bffe6e 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -27,10 +27,12 @@ #include "openmc/tallies/filter_legendre.h" #include "openmc/tallies/filter_mesh.h" #include "openmc/tallies/filter_meshborn.h" +#include "openmc/tallies/filter_meshmaterial.h" #include "openmc/tallies/filter_meshsurface.h" #include "openmc/tallies/filter_particle.h" #include "openmc/tallies/filter_sph_harm.h" #include "openmc/tallies/filter_surface.h" +#include "openmc/tallies/filter_time.h" #include "openmc/xml_interface.h" #include "xtensor/xadapt.hpp" @@ -38,9 +40,10 @@ #include "xtensor/xview.hpp" #include -#include // for max +#include // for max, set_union #include -#include // for size_t +#include // for size_t +#include // for back_inserter #include namespace openmc { @@ -56,11 +59,13 @@ vector> tallies; vector active_tallies; vector active_analog_tallies; vector active_tracklength_tallies; +vector active_timed_tracklength_tallies; vector active_collision_tallies; vector active_meshsurf_tallies; vector active_surface_tallies; vector active_pulse_height_tallies; vector pulse_height_cells; +vector time_grid; } // namespace model namespace simulation { @@ -243,8 +248,8 @@ Tally::Tally(pugi::xml_node node) for (int score : scores_) { switch (score) { case SCORE_PULSE_HEIGHT: - fatal_error( - "For pulse-height tallies, photon transport needs to be activated."); + fatal_error("For pulse-height tallies, photon transport needs to be " + "activated."); break; } } @@ -318,7 +323,8 @@ Tally::Tally(pugi::xml_node node) if (has_energyout && i_nuc == -1) { fatal_error(fmt::format( "Error on tally {}: Cannot use a " - "'nuclide_density' or 'temperature' derivative on a tally with an " + "'nuclide_density' or 'temperature' derivative on a tally with " + "an " "outgoing energy filter and 'total' nuclide rate. Instead, tally " "each nuclide in the material individually.", id_)); @@ -493,9 +499,9 @@ void Tally::add_filter(Filter* filter) void Tally::set_strides() { - // Set the strides. Filters are traversed in reverse so that the last filter - // has the shortest stride in memory and the first filter has the longest - // stride. + // Set the strides. Filters are traversed in reverse so that the last + // filter has the shortest stride in memory and the first filter has the + // longest stride. auto n = filters_.size(); strides_.resize(n, 0); int stride = 1; @@ -551,7 +557,8 @@ void Tally::set_scores(const vector& scores) // Iterate over the given scores. for (auto score_str : scores) { - // Make sure a delayed group filter wasn't used with an incompatible score. + // Make sure a delayed group filter wasn't used with an incompatible + // score. if (delayedgroup_filter_ != C_NONE) { if (score_str != "delayed-nu-fission" && score_str != "decay-rate") fatal_error("Cannot tally " + score_str + "with a delayedgroup filter"); @@ -984,8 +991,8 @@ void reduce_tally_results() } } - // Note that global tallies are *always* reduced even when no_reduce option is - // on. + // Note that global tallies are *always* reduced even when no_reduce option + // is on. // Get view of global tally values auto& gt = simulation::global_tallies; @@ -1064,21 +1071,59 @@ void accumulate_tallies() } } +double distance_to_time_boundary(double time, double speed) +{ + if (model::time_grid.empty()) { + return INFTY; + } else if (time >= model::time_grid.back()) { + return INFTY; + } else { + double next_time = + *std::upper_bound(model::time_grid.begin(), model::time_grid.end(), time); + return (next_time - time) * speed; + } +} + +//! Add new points to the global time grid +// +//! \param grid Vector of new time points to add +void add_to_time_grid(vector grid) +{ + if (grid.empty()) + return; + + // Create new vector with enough space to hold old and new grid points + vector merged; + merged.reserve(model::time_grid.size() + grid.size()); + + // Merge and remove duplicates + std::set_union(model::time_grid.begin(), model::time_grid.end(), grid.begin(), + grid.end(), std::back_inserter(merged)); + + // Swap in the new grid + model::time_grid.swap(merged); +} + void setup_active_tallies() { model::active_tallies.clear(); model::active_analog_tallies.clear(); model::active_tracklength_tallies.clear(); + model::active_timed_tracklength_tallies.clear(); model::active_collision_tallies.clear(); model::active_meshsurf_tallies.clear(); model::active_surface_tallies.clear(); model::active_pulse_height_tallies.clear(); + model::time_grid.clear(); for (auto i = 0; i < model::tallies.size(); ++i) { const auto& tally {*model::tallies[i]}; if (tally.active_) { model::active_tallies.push_back(i); + bool mesh_present = (tally.get_filter() || + tally.get_filter()); + auto time_filter = tally.get_filter(); switch (tally.type_) { case TallyType::VOLUME: @@ -1087,7 +1132,12 @@ void setup_active_tallies() model::active_analog_tallies.push_back(i); break; case TallyEstimator::TRACKLENGTH: - model::active_tracklength_tallies.push_back(i); + if (time_filter && mesh_present) { + model::active_timed_tracklength_tallies.push_back(i); + add_to_time_grid(time_filter->bins()); + } else { + model::active_tracklength_tallies.push_back(i); + } break; case TallyEstimator::COLLISION: model::active_collision_tallies.push_back(i); @@ -1123,10 +1173,12 @@ void free_memory_tally() model::active_tallies.clear(); model::active_analog_tallies.clear(); model::active_tracklength_tallies.clear(); + model::active_timed_tracklength_tallies.clear(); model::active_collision_tallies.clear(); model::active_meshsurf_tallies.clear(); model::active_surface_tallies.clear(); model::active_pulse_height_tallies.clear(); + model::time_grid.clear(); model::tally_map.clear(); } @@ -1465,8 +1517,8 @@ extern "C" int openmc_tally_get_n_realizations(int32_t index, int32_t* n) return 0; } -//! \brief Returns a pointer to a tally results array along with its shape. This -//! allows a user to obtain in-memory tally results from Python directly. +//! \brief Returns a pointer to a tally results array along with its shape. +//! This allows a user to obtain in-memory tally results from Python directly. extern "C" int openmc_tally_results( int32_t index, double** results, size_t* shape) { diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index e73fb90f3..04b047b64 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -2404,15 +2404,13 @@ void score_analog_tally_mg(Particle& p) match.bins_present_ = false; } -void score_tracklength_tally(Particle& p, double distance) +void score_tracklength_tally_general( + Particle& p, double flux, const vector& tallies) { - // Determine the tracklength estimate of the flux - double flux = p.wgt() * distance; - // Set 'none' value for log union grid index int i_log_union = C_NONE; - for (auto i_tally : model::active_tracklength_tallies) { + for (auto i_tally : tallies) { const Tally& tally {*model::tallies[i_tally]}; // Initialize an iterator over valid filter bin combinations. If there are @@ -2481,6 +2479,57 @@ void score_tracklength_tally(Particle& p, double distance) match.bins_present_ = false; } +void score_timed_tracklength_tally(Particle& p, double total_distance) +{ + double speed = p.speed(); + double total_dt = total_distance / speed; + + // save particle last state + auto time_last = p.time_last(); + auto r_last = p.r_last(); + + // move particle back + p.move_distance(-total_distance); + p.time() -= total_dt; + p.lifetime() -= total_dt; + + double distance_traveled = 0.0; + while (distance_traveled < total_distance) { + + double distance = std::min(distance_to_time_boundary(p.time(), speed), + total_distance - distance_traveled); + double dt = distance / speed; + + // Save particle last state for tracklength tallies + p.time_last() = p.time(); + p.r_last() = p.r(); + + // Advance particle in space and time + p.move_distance(distance); + p.time() += dt; + p.lifetime() += dt; + + // Determine the tracklength estimate of the flux + double flux = p.wgt() * distance; + + score_tracklength_tally_general( + p, flux, model::active_timed_tracklength_tallies); + distance_traveled += distance; + } + + p.time_last() = time_last; + p.r_last() = r_last; +} + +void score_tracklength_tally(Particle& p, double distance) +{ + + // Determine the tracklength estimate of the flux + double flux = p.wgt() * distance; + + score_tracklength_tally_general(p, flux, model::active_tracklength_tallies); +} + void score_collision_tally(Particle& p) { // Determine the collision estimate of the flux diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index 1930e3264..f0f289408 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -3,10 +3,12 @@ from tempfile import TemporaryDirectory from pathlib import Path import numpy as np +from scipy.stats import chi2 import pytest import openmc import openmc.lib from openmc.utility_funcs import change_directory +from uncertainties.unumpy import uarray, nominal_values, std_devs @pytest.mark.parametrize("val_left,val_right", [(0, 0), (-1., -1.), (2.0, 2)]) @@ -481,7 +483,7 @@ def test_umesh(run_in_tmpdir, simple_umesh, export_type): np.testing.assert_almost_equal(mean, ref_data) # attempt to apply a dataset with an improper size to a VTK write - with pytest.raises(ValueError, match='Cannot apply dataset "mean"') as e: + with pytest.raises(ValueError, match='Cannot apply dataset "mean"'): simple_umesh.write_data_to_vtk(datasets={'mean': ref_data[:-2]}, filename=filename) def test_mesh_get_homogenized_materials(): @@ -678,3 +680,82 @@ def test_raytrace_mesh_infinite_loop(run_in_tmpdir): # Run the model; this should not cause an infinite loop model.run() + + +def test_filter_time_mesh(run_in_tmpdir): + """Test combination of TimeFilter and MeshFilter""" + + # Define material + mat = openmc.Material() + mat.add_nuclide('Fe56', 1.0) + mat.set_density('g/cm3', 7.8) + + # Define geometry + surf_Z1 = openmc.XPlane(x0=-1e10, boundary_type="reflective") + surf_Z2 = openmc.XPlane(x0=1e10, boundary_type="reflective") + cell_F = openmc.Cell(fill=mat, region=+surf_Z1 & -surf_Z2) + model = openmc.Model() + model.geometry = openmc.Geometry([cell_F]) + + # Define settings + model.settings.run_mode = "fixed source" + model.settings.particles = 1000 + model.settings.batches = 20 + model.settings.output = {"tallies": False} + model.settings.cutoff = {"time_neutron": 1e-7} + + # Define tallies + + # Create a mesh filter that can be used in a tally + mesh = openmc.RegularMesh() + mesh.dimension = (21, 1, 1) + mesh.lower_left = (-20.5, -1e10, -1e10) + mesh.upper_right = (20.5, 1e10, 1e10) + time_grid = np.linspace(0.0, 1e-7, 21) + + mesh_filter = openmc.MeshFilter(mesh) + time_filter = openmc.TimeFilter(time_grid) + + # Now use the mesh filter in a tally and indicate what scores are desired + tally1 = openmc.Tally(name="collision") + tally1.estimator = "collision" + tally1.filters = [time_filter, mesh_filter] + tally1.scores = ["flux"] + tally2 = openmc.Tally(name="tracklength") + tally2.estimator = "tracklength" + tally2.filters = [time_filter, mesh_filter] + tally2.scores = ["flux"] + model.tallies = openmc.Tallies([tally1, tally2]) + + # Run and post-process + model.run(apply_tally_results=True) + + # Get radial flux distribution + flux_collision = tally1.mean.ravel() + flux_collision_unc = tally1.std_dev.ravel() + flux_tracklength = tally2.mean.ravel() + flux_tracklength_unc = tally2.std_dev.ravel() + + # Construct arrays with uncertainties + collision = uarray(flux_collision, flux_collision_unc) + tracklength = uarray(flux_tracklength, flux_tracklength_unc) + delta = collision - tracklength + + # Compute differences and standard deviations + diff = nominal_values(delta) + std_dev = std_devs(delta) + + # Exclude zero-uncertainty bins + mask = std_dev > 0.0 + dof = int(np.sum(mask)) + + # Global chi-square consistency test between collision and tracklength + # estimators. Target false positive rate ~1e-4 (1 in 10,000) + z = diff[mask] / std_dev[mask] + chi2_stat = np.sum(z * z) + alpha = 1.0e-4 + crit = chi2.ppf(1 - alpha, dof) + assert chi2_stat < crit, ( + f"Collision vs tracklength tallies disagree: chi2={chi2_stat:.2f} " + f">= {crit=:.2f} ({dof=}, {alpha=})" + ) From 607f6babe5c7fc1a441082fb355e7f30f182e72d Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Thu, 18 Sep 2025 23:11:06 -0500 Subject: [PATCH 111/373] Add distributed cell densities (#3546) Co-authored-by: Patrick Shriwise Co-authored-by: Paul Romano --- docs/source/capi/index.rst | 29 ++- docs/source/io_formats/properties.rst | 3 +- docs/source/io_formats/summary.rst | 3 +- include/openmc/capi.h | 4 + include/openmc/cell.h | 25 +++ include/openmc/constants.h | 4 +- include/openmc/geometry_aux.h | 6 + include/openmc/material.h | 7 + include/openmc/particle_data.h | 8 + openmc/cell.py | 43 ++++- openmc/lib/cell.py | 46 +++++ openmc/model/model.py | 16 +- src/cell.cpp | 178 +++++++++++++++++- src/geometry.cpp | 4 +- src/geometry_aux.cpp | 29 +++ src/initialize.cpp | 9 + src/material.cpp | 4 +- src/mgxs.cpp | 8 +- src/particle.cpp | 7 +- src/physics.cpp | 4 +- src/tallies/tally_scoring.cpp | 33 ++-- tests/regression_tests/cpp_driver/driver.cpp | 18 +- .../cpp_driver/results_true.dat | 22 +-- .../regression_tests/dagmc/external/main.cpp | 3 + .../lattice_distribrho/__init__.py | 0 .../lattice_distribrho/inputs_true.dat | 40 ++++ .../lattice_distribrho/results_true.dat | 2 + .../lattice_distribrho/test.py | 51 +++++ .../multipole/results_true.dat | 1 + tests/unit_tests/test_cell.py | 23 +++ tests/unit_tests/test_lib.py | 23 +++ tests/unit_tests/test_model.py | 6 +- 32 files changed, 607 insertions(+), 52 deletions(-) create mode 100644 tests/regression_tests/lattice_distribrho/__init__.py create mode 100644 tests/regression_tests/lattice_distribrho/inputs_true.dat create mode 100644 tests/regression_tests/lattice_distribrho/results_true.dat create mode 100644 tests/regression_tests/lattice_distribrho/test.py diff --git a/docs/source/capi/index.rst b/docs/source/capi/index.rst index d9ac0d1e0..2583d51df 100644 --- a/docs/source/capi/index.rst +++ b/docs/source/capi/index.rst @@ -84,6 +84,17 @@ Functions :return: Return status (negative if an error occurred) :rtype: int +.. c:function:: int openmc_cell_get_density(int32_t index, const int32_t* instance, double* density) + + Get the density of a cell + + :param int32_t index: Index in the cells array + :param int32_t* instance: Which instance of the cell. If a null pointer is passed, the density + multiplier of the first instance is returned. + :param double* density: Density of the cell in [g/cm3] + :return: Return status (negative if an error occurred) + :rtype: int + .. c:function:: int openmc_cell_set_fill(int32_t index, int type, int32_t n, const int32_t* indices) Set the fill for a cell @@ -113,8 +124,22 @@ Functions :param double T: Temperature in Kelvin :param instance: Which instance of the cell. To set the temperature for all instances, pass a null pointer. - :param set_contained: If the cell is not filled by a material, whether to set the temperatures - of all filled cells + :param bool set_contained: If the cell is not filled by a material, whether + to set the temperatures of all filled cells + :type instance: const int32_t* + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_cell_set_density(index index, double density, const int32_t* instance, bool set_contained) + + Set the density of a cell. + + :param int32_t index: Index in the cells array + :param double density: Density of the cell in [g/cm3] + :param instance: Which instance of the cell. To set the density multiplier for all + instances, pass a null pointer. + :param bool set_contained: If the cell is not filled by a material, whether + to set the density multiplier of all filled cells :type instance: const int32_t* :return: Return status (negative if an error occurred) :rtype: int diff --git a/docs/source/io_formats/properties.rst b/docs/source/io_formats/properties.rst index 5030e78f3..4cc5da379 100644 --- a/docs/source/io_formats/properties.rst +++ b/docs/source/io_formats/properties.rst @@ -4,7 +4,7 @@ Properties File Format ====================== -The current version of the properties file format is 1.0. +The current version of the properties file format is 1.1. **/** @@ -25,6 +25,7 @@ The current version of the properties file format is 1.0. **/geometry/cells/cell /** :Datasets: - **temperature** (*double[]*) -- Temperature of the cell in [K]. + - **density** (*double[]*) -- Density of the cell in [g/cm3]. **/materials/** diff --git a/docs/source/io_formats/summary.rst b/docs/source/io_formats/summary.rst index 7d3ab94d9..64ca68b9c 100644 --- a/docs/source/io_formats/summary.rst +++ b/docs/source/io_formats/summary.rst @@ -4,7 +4,7 @@ Summary File Format =================== -The current version of the summary file format is 6.0. +The current version of the summary file format is 6.1. **/** @@ -38,6 +38,7 @@ The current version of the summary file format is 6.0. is an array if the cell uses distributed materials, otherwise it is a scalar. - **temperature** (*double[]*) -- Temperature of the cell in Kelvin. + - **density** (*double[]*) -- Density of the cell in [g/cm3]. - **translation** (*double[3]*) -- Translation applied to the fill universe. This dataset is present only if fill_type is set to 'universe'. diff --git a/include/openmc/capi.h b/include/openmc/capi.h index 54257d093..d8041ef41 100644 --- a/include/openmc/capi.h +++ b/include/openmc/capi.h @@ -17,6 +17,8 @@ int openmc_cell_get_fill( int openmc_cell_get_id(int32_t index, int32_t* id); int openmc_cell_get_temperature( int32_t index, const int32_t* instance, double* T); +int openmc_cell_get_density( + int32_t index, const int32_t* instance, double* rho); int openmc_cell_get_translation(int32_t index, double xyz[]); int openmc_cell_get_rotation(int32_t index, double rot[], size_t* n); int openmc_cell_get_name(int32_t index, const char** name); @@ -27,6 +29,8 @@ int openmc_cell_set_fill( int openmc_cell_set_id(int32_t index, int32_t id); int openmc_cell_set_temperature( int32_t index, double T, const int32_t* instance, bool set_contained = false); +int openmc_cell_set_density(int32_t index, double rho, const int32_t* instance, + bool set_contained = false); int openmc_cell_set_translation(int32_t index, const double xyz[]); int openmc_cell_set_rotation(int32_t index, const double rot[], size_t rot_len); int openmc_dagmc_universe_get_cell_ids( diff --git a/include/openmc/cell.h b/include/openmc/cell.h index e9fcfe391..9dfe2339a 100644 --- a/include/openmc/cell.h +++ b/include/openmc/cell.h @@ -216,6 +216,18 @@ public: //! \return Temperature in [K] double temperature(int32_t instance = -1) const; + //! Get the density multiplier of a cell instance + //! \param[in] instance Instance index. If -1 is given, the density multiplier + //! for the first instance is returned. + //! \return Density multiplier + double density_mult(int32_t instance = -1) const; + + //! Get the density of a cell instance in g/cm3 + //! \param[in] instance Instance index. If -1 is given, the density + //! for the first instance is returned. + //! \return Density in [g/cm3] + double density(int32_t instance = -1) const; + //! Set the temperature of a cell instance //! \param[in] T Temperature in [K] //! \param[in] instance Instance index. If -1 is given, the temperature for @@ -226,6 +238,16 @@ public: void set_temperature( double T, int32_t instance = -1, bool set_contained = false); + //! Set the density of a cell instance + //! \param[in] density Density [g/cm3] + //! \param[in] instance Instance index. If -1 is given, the density + //! for all instances is set. + //! \param[in] set_contained If this cell is not filled with a material, + //! collect all contained cells with material fills and set their + //! densities. + void set_density( + double density, int32_t instance = -1, bool set_contained = false); + int32_t n_instances() const; //! Set the rotation matrix of a cell instance @@ -334,6 +356,9 @@ public: //! T. The units are sqrt(eV). vector sqrtkT_; + //! \brief Unitless density multiplier(s) within this cell. + vector density_mult_; + //! \brief Neighboring cells in the same universe. NeighborList neighbors_; diff --git a/include/openmc/constants.h b/include/openmc/constants.h index ae7056079..df13da370 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -28,11 +28,11 @@ constexpr int HDF5_VERSION[] {3, 0}; constexpr array VERSION_STATEPOINT {18, 1}; constexpr array VERSION_PARTICLE_RESTART {2, 0}; constexpr array VERSION_TRACK {3, 0}; -constexpr array VERSION_SUMMARY {6, 0}; +constexpr array VERSION_SUMMARY {6, 1}; constexpr array VERSION_VOLUME {1, 0}; constexpr array VERSION_VOXEL {2, 0}; constexpr array VERSION_MGXS_LIBRARY {1, 0}; -constexpr array VERSION_PROPERTIES {1, 0}; +constexpr array VERSION_PROPERTIES {1, 1}; constexpr array VERSION_WEIGHT_WINDOWS {1, 0}; // ============================================================================ diff --git a/include/openmc/geometry_aux.h b/include/openmc/geometry_aux.h index f60f2d649..4dafdea5c 100644 --- a/include/openmc/geometry_aux.h +++ b/include/openmc/geometry_aux.h @@ -37,6 +37,12 @@ void adjust_indices(); void assign_temperatures(); +//============================================================================== +//! Finalize densities (compute density multipliers). +//============================================================================== + +void finalize_cell_densities(); + //============================================================================== //! \brief Obtain a list of temperatures that each nuclide/thermal scattering //! table appears at in the model. Later, this list is used to determine the diff --git a/include/openmc/material.h b/include/openmc/material.h index fe587a86f..e36946c71 100644 --- a/include/openmc/material.h +++ b/include/openmc/material.h @@ -99,6 +99,13 @@ public: //---------------------------------------------------------------------------- // Accessors + //! Get the atom density in [atom/b-cm] + //! \return Density in [atom/b-cm] + double atom_density(int32_t i, double rho_multiplier = 1.0) const + { + return atom_density_(i) * rho_multiplier; + } + //! Get density in [atom/b-cm] //! \return Density in [atom/b-cm] double density() const { return density_; } diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index ec393845f..1a22f5837 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -389,6 +389,11 @@ public: const double& sqrtkT() const { return sqrtkT_; } double& sqrtkT_last() { return sqrtkT_last_; } + // density multiplier of the current and last cell + double& density_mult() { return density_mult_; } + const double& density_mult() const { return density_mult_; } + double& density_mult_last() { return density_mult_last_; } + private: int64_t id_ {-1}; //!< Unique ID @@ -417,6 +422,9 @@ private: double sqrtkT_ {-1.0}; //!< sqrt(k_Boltzmann * temperature) in eV double sqrtkT_last_ {0.0}; //!< last temperature + double density_mult_ {1.0}; //!< density multiplier + double density_mult_last_ {1.0}; //!< last density multiplier + #ifdef OPENMC_DAGMC_ENABLED moab::DagMC::RayHistory history_; Direction last_dir_; diff --git a/openmc/cell.py b/openmc/cell.py index 88aaebc8f..82a034b1c 100644 --- a/openmc/cell.py +++ b/openmc/cell.py @@ -72,6 +72,10 @@ class Cell(IDManagerMixin): temperature : float or iterable of float Temperature of the cell in Kelvin. Multiple temperatures can be given to give each distributed cell instance a unique temperature. + density : float or iterable of float + Density of the cell in [g/cm3]. Multiple densities can be given to give + each distributed cell instance a unique density. Densities set here will + override the density set on materials used to fill the cell. translation : Iterable of float If the cell is filled with a universe, this array specifies a vector that is used to translate (shift) the universe. @@ -109,6 +113,7 @@ class Cell(IDManagerMixin): self._rotation = None self._rotation_matrix = None self._temperature = None + self._density = None self._translation = None self._paths = None self._num_instances = None @@ -141,6 +146,7 @@ class Cell(IDManagerMixin): if self.fill_type == 'material': string += '\t{0: <15}=\t{1}\n'.format('Temperature', self.temperature) + string += '\t{0: <15}=\t{1}\n'.format('Density', self.density) string += '{: <16}=\t{}\n'.format('\tTranslation', self.translation) string += '{: <16}=\t{}\n'.format('\tVolume', self.volume) @@ -257,6 +263,30 @@ class Cell(IDManagerMixin): else: self._temperature = temperature + @property + def density(self): + return self._density + + @density.setter + def density(self, density): + # Make sure densities are greater than zero + cv.check_type('cell density', density, (Iterable, Real), none_ok=True) + if isinstance(density, Iterable): + cv.check_type('cell density', density, Iterable, Real) + for rho in density: + cv.check_greater_than('cell density', rho, 0.0, True) + elif isinstance(density, Real): + cv.check_greater_than('cell density', density, 0.0, True) + + # If this cell is filled with a universe or lattice, propagate + # densities to all cells contained. Otherwise, simply assign it. + if self.fill_type in ('universe', 'lattice'): + for c in self.get_all_cells().values(): + if c.fill_type == 'material': + c._density = density + else: + self._density = density + @property def translation(self): return self._translation @@ -525,6 +555,8 @@ class Cell(IDManagerMixin): clone.volume = self.volume if self.temperature is not None: clone.temperature = self.temperature + if self.density is not None: + clone.density = self.density if self.translation is not None: clone.translation = self.translation if self.rotation is not None: @@ -650,6 +682,12 @@ class Cell(IDManagerMixin): else: element.set("temperature", str(self.temperature)) + if self.density is not None: + if isinstance(self.density, Iterable): + element.set("density", ' '.join(str(t) for t in self.density)) + else: + element.set("density", str(self.density)) + if self.translation is not None: element.set("translation", ' '.join(map(str, self.translation))) @@ -711,10 +749,13 @@ class Cell(IDManagerMixin): c.temperature = temperature else: c.temperature = temperature[0] + density = get_elem_list(elem, 'density', float) + if density is not None: + c.density = density if len(density) > 1 else density[0] v = get_text(elem, 'volume') if v is not None: c.volume = float(v) - for key in ('temperature', 'rotation', 'translation'): + for key in ('temperature', 'density', 'rotation', 'translation'): values = get_elem_list(elem, key, float) if values is not None: if key == 'rotation' and len(values) == 9: diff --git a/openmc/lib/cell.py b/openmc/lib/cell.py index 971a24cba..dfd09d2f9 100644 --- a/openmc/lib/cell.py +++ b/openmc/lib/cell.py @@ -34,6 +34,10 @@ _dll.openmc_cell_get_temperature.argtypes = [ c_int32, POINTER(c_int32), POINTER(c_double)] _dll.openmc_cell_get_temperature.restype = c_int _dll.openmc_cell_get_temperature.errcheck = _error_handler +_dll.openmc_cell_get_density.argtypes = [ + c_int32, POINTER(c_int32), POINTER(c_double)] +_dll.openmc_cell_get_density.restype = c_int +_dll.openmc_cell_get_density.errcheck = _error_handler _dll.openmc_cell_get_name.argtypes = [c_int32, POINTER(c_char_p)] _dll.openmc_cell_get_name.restype = c_int _dll.openmc_cell_get_name.errcheck = _error_handler @@ -58,6 +62,10 @@ _dll.openmc_cell_set_temperature.argtypes = [ c_int32, c_double, POINTER(c_int32), c_bool] _dll.openmc_cell_set_temperature.restype = c_int _dll.openmc_cell_set_temperature.errcheck = _error_handler +_dll.openmc_cell_set_density.argtypes = [ + c_int32, c_double, POINTER(c_int32), c_bool] +_dll.openmc_cell_set_density.restype = c_int +_dll.openmc_cell_set_density.errcheck = _error_handler _dll.openmc_cell_set_translation.argtypes = [c_int32, POINTER(c_double)] _dll.openmc_cell_set_translation.restype = c_int _dll.openmc_cell_set_translation.errcheck = _error_handler @@ -236,6 +244,44 @@ class Cell(_FortranObjectWithID): _dll.openmc_cell_set_temperature(self._index, T, instance, set_contained) + def get_density(self, instance: int | None = None): + """Get the density of a cell in [g/cm3] + + Parameters + ---------- + instance : int or None + Which instance of the cell + + """ + + if instance is not None: + instance = c_int32(instance) + + rho = c_double() + _dll.openmc_cell_get_density(self._index, instance, rho) + return rho.value + + def set_density(self, rho: float, instance: int | None = None, + set_contained: bool = False): + """Set the density of a cell + + Parameters + ---------- + rho : float + Density of the cell in [g/cm3] + instance : int or None + Which instance of the cell + set_contained : bool + If cell is not filled by a material, whether to set the density + of all filled cells + + """ + + if instance is not None: + instance = c_int32(instance) + + _dll.openmc_cell_set_density(self._index, rho, instance, set_contained) + @property def translation(self): translation = np.zeros(3) diff --git a/openmc/model/model.py b/openmc/model/model.py index 03fdcda1f..59e6fa511 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -633,7 +633,7 @@ class Model: raise ValueError("Number of cells in properties file doesn't " "match current model.") - # Update temperatures for cells filled with materials + # Update temperatures and densities for cells filled with materials for name, group in cells_group.items(): cell_id = int(name.split()[1]) cell = cells[cell_id] @@ -648,6 +648,20 @@ class Model: else: lib_cell.set_temperature(temperature[0]) + if group['density']: + density = group['density'][()] + if density.size > 1: + cell.density = [rho for rho in density] + else: + cell.density = density + if self.is_initialized: + lib_cell = openmc.lib.cells[cell_id] + if density.size > 1: + for i, rho in enumerate(density): + lib_cell.set_density(rho, i) + else: + lib_cell.set_density(density[0]) + # Make sure number of materials matches mats_group = fh['materials'] n_cells = mats_group.attrs['n_materials'] diff --git a/src/cell.cpp b/src/cell.cpp index d838bfbb4..e2479994a 100644 --- a/src/cell.cpp +++ b/src/cell.cpp @@ -101,6 +101,25 @@ double Cell::temperature(int32_t instance) const } } +double Cell::density_mult(int32_t instance) const +{ + if (instance >= 0) { + return density_mult_.size() == 1 ? density_mult_.at(0) + : density_mult_.at(instance); + } else { + return density_mult_[0]; + } +} + +double Cell::density(int32_t instance) const +{ + const int32_t mat_index = material(instance); + if (mat_index == MATERIAL_VOID) + return 0.0; + + return density_mult(instance) * model::materials[mat_index]->density_gpcc(); +} + void Cell::set_temperature(double T, int32_t instance, bool set_contained) { if (settings::temperature_method == TemperatureMethod::INTERPOLATION) { @@ -151,6 +170,47 @@ void Cell::set_temperature(double T, int32_t instance, bool set_contained) } } +void Cell::set_density(double density, int32_t instance, bool set_contained) +{ + if (type_ != Fill::MATERIAL && !set_contained) { + fatal_error( + fmt::format("Attempted to set the density multiplier of cell {} " + "which is not filled by a material.", + id_)); + } + + if (type_ == Fill::MATERIAL) { + const int32_t mat_index = material(instance); + if (mat_index == MATERIAL_VOID) + return; + + if (instance >= 0) { + // If density multiplier vector is not big enough, resize it first + if (density_mult_.size() != n_instances()) + density_mult_.resize(n_instances(), density_mult_[0]); + + // Set density multiplier for the corresponding instance + density_mult_.at(instance) = + density / model::materials[mat_index]->density_gpcc(); + } else { + // Set density multiplier for all instances + for (auto& x : density_mult_) { + x = density / model::materials[mat_index]->density_gpcc(); + } + } + } else { + auto contained_cells = this->get_contained_cells(instance); + for (const auto& entry : contained_cells) { + auto& cell = model::cells[entry.first]; + assert(cell->type_ == Fill::MATERIAL); + auto& instances = entry.second; + for (auto instance : instances) { + cell->set_density(density, instance); + } + } + } +} + void Cell::export_properties_hdf5(hid_t group) const { // Create a group for this cell. @@ -162,6 +222,15 @@ void Cell::export_properties_hdf5(hid_t group) const temps.push_back(sqrtkT_val * sqrtkT_val / K_BOLTZMANN); write_dataset(cell_group, "temperature", temps); + // Write density for one or more cell instances + if (type_ == Fill::MATERIAL && material_.size() > 0) { + vector density; + for (int32_t i = 0; i < density_mult_.size(); ++i) + density.push_back(this->density(i)); + + write_dataset(cell_group, "density", density); + } + close_group(cell_group); } @@ -176,7 +245,7 @@ void Cell::import_properties_hdf5(hid_t group) // Ensure number of temperatures makes sense auto n_temps = temps.size(); if (n_temps > 1 && n_temps != n_instances()) { - throw std::runtime_error(fmt::format( + fatal_error(fmt::format( "Number of temperatures for cell {} doesn't match number of instances", id_)); } @@ -188,6 +257,25 @@ void Cell::import_properties_hdf5(hid_t group) this->set_temperature(temps[i], i); } + // Read densities + if (object_exists(cell_group, "density")) { + vector density; + read_dataset(cell_group, "density", density); + + // Ensure number of densities makes sense + auto n_density = density.size(); + if (n_density > 1 && n_density != n_instances()) { + fatal_error(fmt::format("Number of densities for cell {} " + "doesn't match number of instances", + id_)); + } + + // Set densities. + for (int32_t i = 0; i < n_density; ++i) { + this->set_density(density[i], i); + } + } + close_group(cell_group); } @@ -227,6 +315,8 @@ void Cell::to_hdf5(hid_t cell_group) const temps.push_back(sqrtkT_val * sqrtkT_val / K_BOLTZMANN); write_dataset(group, "temperature", temps); + write_dataset(group, "density_mult", density_mult_); + } else if (type_ == Fill::UNIVERSE) { write_dataset(group, "fill_type", "universe"); write_dataset(group, "fill", model::universes[fill_]->id_); @@ -344,6 +434,44 @@ CSGCell::CSGCell(pugi::xml_node cell_node) } } + // Read the density element which can be distributed similar to temperature. + // These get assigned to the density multiplier, requiring a division by + // the material density. + // Note: calculating the actual density multiplier is deferred until materials + // are finalized. density_mult_ contains the true density in the meantime. + if (check_for_node(cell_node, "density")) { + density_mult_ = get_node_array(cell_node, "density"); + density_mult_.shrink_to_fit(); + + // Make sure this is a material-filled cell. + if (material_.size() == 0) { + fatal_error(fmt::format( + "Cell {} was specified with a density but no material. Density" + "specification is only valid for cells filled with a material.", + id_)); + } + + // Make sure this is a non-void material. + for (auto mat_id : material_) { + if (mat_id == MATERIAL_VOID) { + fatal_error(fmt::format( + "Cell {} was specified with a density, but contains a void " + "material. Density specification is only valid for cells " + "filled with a non-void material.", + id_)); + } + } + + // Make sure all densities are non-negative and greater than zero. + for (auto rho : density_mult_) { + if (rho <= 0) { + fatal_error(fmt::format( + "Cell {} was specified with a density less than or equal to zero", + id_)); + } + } + } + // Read the region specification. std::string region_spec; if (check_for_node(cell_node, "region")) { @@ -1129,6 +1257,24 @@ extern "C" int openmc_cell_set_temperature( return 0; } +extern "C" int openmc_cell_set_density( + int32_t index, double density, const int32_t* instance, bool set_contained) +{ + if (index < 0 || index >= model::cells.size()) { + strcpy(openmc_err_msg, "Index in cells array is out of bounds."); + return OPENMC_E_OUT_OF_BOUNDS; + } + + int32_t instance_index = instance ? *instance : -1; + try { + model::cells[index]->set_density(density, instance_index, set_contained); + } catch (const std::exception& e) { + set_errmsg(e.what()); + return OPENMC_E_UNASSIGNED; + } + return 0; +} + extern "C" int openmc_cell_get_temperature( int32_t index, const int32_t* instance, double* T) { @@ -1147,6 +1293,36 @@ extern "C" int openmc_cell_get_temperature( return 0; } +extern "C" int openmc_cell_get_density( + int32_t index, const int32_t* instance, double* density) +{ + if (index < 0 || index >= model::cells.size()) { + strcpy(openmc_err_msg, "Index in cells array is out of bounds."); + return OPENMC_E_OUT_OF_BOUNDS; + } + + int32_t instance_index = instance ? *instance : -1; + try { + if (model::cells[index]->type_ != Fill::MATERIAL) { + fatal_error( + fmt::format("Cell {}, instance {} is not filled with a material.", + model::cells[index]->id_, instance_index)); + } + + int32_t mat_index = model::cells[index]->material(instance_index); + if (mat_index == MATERIAL_VOID) { + *density = 0.0; + } else { + *density = model::cells[index]->density_mult(instance_index) * + model::materials[mat_index]->density_gpcc(); + } + } catch (const std::exception& e) { + set_errmsg(e.what()); + return OPENMC_E_UNASSIGNED; + } + return 0; +} + //! Get the bounding box of a cell extern "C" int openmc_cell_bounding_box( const int32_t index, double* llc, double* urc) diff --git a/src/geometry.cpp b/src/geometry.cpp index df4850891..5ff15097b 100644 --- a/src/geometry.cpp +++ b/src/geometry.cpp @@ -172,11 +172,13 @@ bool find_cell_inner( p.cell_instance() = cell_instance_at_level(p, p.n_coord() - 1); } - // Set the material and temperature. + // Set the material, temperature and density multiplier. p.material_last() = p.material(); p.material() = c.material(p.cell_instance()); p.sqrtkT_last() = p.sqrtkT(); p.sqrtkT() = c.sqrtkT(p.cell_instance()); + p.density_mult_last() = p.density_mult(); + p.density_mult() = c.density_mult(p.cell_instance()); return true; diff --git a/src/geometry_aux.cpp b/src/geometry_aux.cpp index 51732cf8b..8a145fb1f 100644 --- a/src/geometry_aux.cpp +++ b/src/geometry_aux.cpp @@ -195,6 +195,24 @@ void assign_temperatures() //============================================================================== +void finalize_cell_densities() +{ + for (auto& c : model::cells) { + // Convert to density multipliers. + if (!c->density_mult_.empty()) { + for (int32_t instance = 0; instance < c->density_mult_.size(); + ++instance) { + c->density_mult_[instance] /= + model::materials[c->material(instance)]->density_gpcc(); + } + } else { + c->density_mult_ = {1.0}; + } + } +} + +//============================================================================== + void get_temperatures( vector>& nuc_temps, vector>& thermal_temps) { @@ -362,6 +380,17 @@ void prepare_distribcell(const std::vector* user_distribcells) c.id_, c.sqrtkT_.size(), c.n_instances())); } } + + if (c.density_mult_.size() > 1) { + if (c.density_mult_.size() != c.n_instances()) { + fatal_error(fmt::format("Cell {} was specified with {} density " + "multipliers but has {} distributed " + "instances. The number of density multipliers " + "must equal one or the number " + "of instances.", + c.id_, c.density_mult_.size(), c.n_instances())); + } + } } // Search through universes for material cells and assign each one a diff --git a/src/initialize.cpp b/src/initialize.cpp index 2da78137d..36f326116 100644 --- a/src/initialize.cpp +++ b/src/initialize.cpp @@ -401,6 +401,10 @@ bool read_model_xml() // Finalize cross sections having assigned temperatures finalize_cross_sections(); + // Compute cell density multipliers now that material densities + // have been finalized (from geometry_aux.h) + finalize_cell_densities(); + if (check_for_node(root, "tallies")) read_tallies_xml(root.child("tallies")); @@ -441,6 +445,11 @@ void read_separate_xml_files() // Finalize cross sections having assigned temperatures finalize_cross_sections(); + + // Compute cell density multipliers now that material densities + // have been finalized (from geometry_aux.h) + finalize_cell_densities(); + read_tallies_xml(); // Initialize distribcell_filters diff --git a/src/material.cpp b/src/material.cpp index 32384ddf1..54caa3840 100644 --- a/src/material.cpp +++ b/src/material.cpp @@ -890,7 +890,7 @@ void Material::calculate_neutron_xs(Particle& p) const // ADD TO MACROSCOPIC CROSS SECTION // Copy atom density of nuclide in material - double atom_density = atom_density_(i); + double atom_density = this->atom_density(i, p.density_mult()); // Add contributions to cross sections p.macro_xs().total += atom_density * micro.total; @@ -925,7 +925,7 @@ void Material::calculate_photon_xs(Particle& p) const // ADD TO MACROSCOPIC CROSS SECTION // Copy atom density of nuclide in material - double atom_density = atom_density_(i); + double atom_density = this->atom_density(i, p.density_mult()); // Add contributions to material macroscopic cross sections p.macro_xs().total += atom_density * micro.total; diff --git a/src/mgxs.cpp b/src/mgxs.cpp index a88d2c196..a2c479f21 100644 --- a/src/mgxs.cpp +++ b/src/mgxs.cpp @@ -617,10 +617,12 @@ void Mgxs::calculate_xs(Particle& p) } int temperature = p.mg_xs_cache().t; int angle = p.mg_xs_cache().a; - p.macro_xs().total = xs[temperature].total(angle, p.g()); - p.macro_xs().absorption = xs[temperature].absorption(angle, p.g()); + p.macro_xs().total = xs[temperature].total(angle, p.g()) * p.density_mult(); + p.macro_xs().absorption = + xs[temperature].absorption(angle, p.g()) * p.density_mult(); p.macro_xs().nu_fission = - fissionable ? xs[temperature].nu_fission(angle, p.g()) : 0.; + fissionable ? xs[temperature].nu_fission(angle, p.g()) * p.density_mult() + : 0.; } //============================================================================== diff --git a/src/particle.cpp b/src/particle.cpp index f25ada02c..f5ad45d80 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -200,7 +200,8 @@ void Particle::event_calculate_xs() // Calculate microscopic and macroscopic cross sections if (material() != MATERIAL_VOID) { if (settings::run_CE) { - if (material() != material_last() || sqrtkT() != sqrtkT_last()) { + if (material() != material_last() || sqrtkT() != sqrtkT_last() || + density_mult() != density_mult_last()) { // If the material is the same as the last material and the // temperature hasn't changed, we don't need to lookup cross // sections again. @@ -564,9 +565,10 @@ void Particle::cross_surface(const Surface& surf) int32_t i_cell = next_cell(surface_index(), cell_last(n_coord() - 1), lowest_coord().universe()) - 1; - // save material and temp + // save material, temperature, and density multiplier material_last() = material(); sqrtkT_last() = sqrtkT(); + density_mult_last() = density_mult(); // set new cell value lowest_coord().cell() = i_cell; auto& cell = model::cells[i_cell]; @@ -577,6 +579,7 @@ void Particle::cross_surface(const Surface& surf) material() = cell->material(cell_instance()); sqrtkT() = cell->sqrtkT(cell_instance()); + density_mult() = cell->density_mult(cell_instance()); return; } #endif diff --git a/src/physics.cpp b/src/physics.cpp index 3c06e543d..8ad1b99d7 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -496,7 +496,7 @@ int sample_nuclide(Particle& p) for (int i = 0; i < n; ++i) { // Get atom density int i_nuclide = mat->nuclide_[i]; - double atom_density = mat->atom_density_[i]; + double atom_density = mat->atom_density(i, p.density_mult()); // Increment probability to compare to cutoff prob += atom_density * p.neutron_xs(i_nuclide).total; @@ -521,7 +521,7 @@ int sample_element(Particle& p) for (int i = 0; i < mat->element_.size(); ++i) { // Find atom density int i_element = mat->element_[i]; - double atom_density = mat->atom_density_[i]; + double atom_density = mat->atom_density(i, p.density_mult()); // Determine microscopic cross section double sigma = atom_density * p.photon_xs(i_element).total; diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 04b047b64..f078a5c6e 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -233,7 +233,7 @@ double score_fission_q(const Particle& p, int score_bin, const Tally& tally, double score {0.0}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); const Nuclide& nuc {*data::nuclides[j_nuclide]}; score += get_nuc_fission_q(nuc, p, score_bin) * atom_density * p.neutron_xs(j_nuclide).fission; @@ -696,7 +696,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, const Material& material {*model::materials[p.material()]}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); score += p.neutron_xs(j_nuclide).fission * data::nuclides[j_nuclide]->nu( E, ReactionProduct::EmissionMode::prompt) * @@ -743,7 +743,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, const Material& material {*model::materials[p.material()]}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); // Tally each delayed group bin individually for (auto d_bin = 0; d_bin < filt.n_bins(); ++d_bin) { auto d = filt.groups()[d_bin]; @@ -763,7 +763,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, const Material& material {*model::materials[p.material()]}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); score += p.neutron_xs(j_nuclide).fission * data::nuclides[j_nuclide]->nu( E, ReactionProduct::EmissionMode::delayed) * @@ -824,7 +824,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, const Material& material {*model::materials[p.material()]}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); const auto& nuc {*data::nuclides[j_nuclide]}; if (nuc.fissionable_) { const auto& rxn {*nuc.fission_rx_[0]}; @@ -849,7 +849,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, const Material& material {*model::materials[p.material()]}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); const auto& nuc {*data::nuclides[j_nuclide]}; if (nuc.fissionable_) { const auto& rxn {*nuc.fission_rx_[0]}; @@ -893,7 +893,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, const Material& material {*model::materials[p.material()]}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); const auto& nuc {*data::nuclides[j_nuclide]}; if (nuc.fissionable_) { const auto& rxn {*nuc.fission_rx_[0]}; @@ -924,7 +924,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, const Material& material {*model::materials[p.material()]}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); if (p.neutron_xs(j_nuclide).elastic == CACHE_INVALID) data::nuclides[j_nuclide]->calculate_elastic_xs(p); score += p.neutron_xs(j_nuclide).elastic * atom_density * flux; @@ -1025,7 +1025,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, const Material& material {*model::materials[p.material()]}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); score += p.neutron_xs(j_nuclide).reaction[m] * atom_density * flux; } } @@ -1079,7 +1079,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, const Material& material {*model::materials[p.material()]}; for (auto i = 0; i < material.nuclide_.size(); ++i) { auto j_nuclide = material.nuclide_[i]; - auto atom_density = material.atom_density_(i); + auto atom_density = material.atom_density(i, p.density_mult()); score += get_nuclide_xs(p, j_nuclide, score_bin) * atom_density * flux; } @@ -2383,7 +2383,8 @@ void score_analog_tally_mg(Particle& p) model::materials[p.material()]->mat_nuclide_index_[i_nuclide]; if (j == C_NONE) continue; - atom_density = model::materials[p.material()]->atom_density_(j); + atom_density = + model::materials[p.material()]->atom_density(j, p.density_mult()); } score_general_mg(p, i_tally, i * tally.scores_.size(), filter_index, @@ -2449,8 +2450,9 @@ void score_tracklength_tally_general( atom_density = 1.0; } } else { - atom_density = - tally.multiply_density() ? mat->atom_density_(j) : 1.0; + atom_density = tally.multiply_density() + ? mat->atom_density(j, p.density_mult()) + : 1.0; } } } @@ -2579,8 +2581,9 @@ void score_collision_tally(Particle& p) atom_density = 1.0; } } else { - atom_density = - tally.multiply_density() ? mat->atom_density_(j) : 1.0; + atom_density = tally.multiply_density() + ? mat->atom_density(j, p.density_mult()) + : 1.0; } } diff --git a/tests/regression_tests/cpp_driver/driver.cpp b/tests/regression_tests/cpp_driver/driver.cpp index 48ed7f317..a99c97b64 100644 --- a/tests/regression_tests/cpp_driver/driver.cpp +++ b/tests/regression_tests/cpp_driver/driver.cpp @@ -15,14 +15,16 @@ using namespace openmc; -int main(int argc, char** argv) { +int main(int argc, char** argv) +{ #ifdef OPENMC_MPI MPI_Comm world {MPI_COMM_WORLD}; int err = openmc_init(argc, argv, &world); #else int err = openmc_init(argc, argv, nullptr); #endif - if (err) fatal_error(openmc_err_msg); + if (err) + fatal_error(openmc_err_msg); // create a new cell filter auto cell_filter = Filter::create(); @@ -30,7 +32,7 @@ int main(int argc, char** argv) { // add all cells to the cell filter std::vector cell_indices; for (auto& entry : openmc::model::cell_map) { - cell_indices.push_back(entry.second); + cell_indices.push_back(entry.second); } // enable distribcells offsets for all cells prepare_distribcell(&cell_indices); @@ -39,7 +41,6 @@ int main(int argc, char** argv) { std::sort(cell_indices.begin(), cell_indices.end()); cell_filter->set_cells(cell_indices); - // create a new tally auto tally = Tally::create(); std::vector filters = {cell_filter}; @@ -60,14 +61,19 @@ int main(int argc, char** argv) { } } - // set a higher temperature for only one of the lattice cells (ID is 4 in the model) + // set a higher temperature for only one of the lattice cells (ID is 4 in the + // model) model::cells[model::cell_map[4]]->set_temperature(400.0, 3, true); + // set the density of another lattice cell to 2 + model::cells[model::cell_map[4]]->set_density(2.0, 2, true); + // the summary file will be used to check that // temperatures were set correctly so clear // error output can be provided #ifdef OPENMC_MPI - if (openmc::mpi::master) openmc::write_summary(); + if (openmc::mpi::master) + openmc::write_summary(); #else openmc::write_summary(); #endif diff --git a/tests/regression_tests/cpp_driver/results_true.dat b/tests/regression_tests/cpp_driver/results_true.dat index c2b0b8d6f..26f07842c 100644 --- a/tests/regression_tests/cpp_driver/results_true.dat +++ b/tests/regression_tests/cpp_driver/results_true.dat @@ -1,13 +1,13 @@ k-combined: -1.933305E+00 1.300360E-02 +1.953962E+00 1.828426E-02 tally 1: -9.552846E+01 -1.019358E+03 -2.887973E+01 -9.308509E+01 -9.732441E+01 -1.059022E+03 -2.217326E+02 -5.486892E+03 -2.217326E+02 -5.486892E+03 +9.607953E+01 +1.031898E+03 +2.853683E+01 +9.085469E+01 +9.745011E+01 +1.058928E+03 +2.220665E+02 +5.496813E+03 +2.220665E+02 +5.496813E+03 diff --git a/tests/regression_tests/dagmc/external/main.cpp b/tests/regression_tests/dagmc/external/main.cpp index 3765cf79a..e78ab03fa 100644 --- a/tests/regression_tests/dagmc/external/main.cpp +++ b/tests/regression_tests/dagmc/external/main.cpp @@ -100,6 +100,9 @@ int main(int argc, char* argv[]) } } + // Finalize cell densities + openmc::finalize_cell_densities(); + // Run OpenMC openmc_err = openmc_run(); if (openmc_err) diff --git a/tests/regression_tests/lattice_distribrho/__init__.py b/tests/regression_tests/lattice_distribrho/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/lattice_distribrho/inputs_true.dat b/tests/regression_tests/lattice_distribrho/inputs_true.dat new file mode 100644 index 000000000..5031bea6e --- /dev/null +++ b/tests/regression_tests/lattice_distribrho/inputs_true.dat @@ -0,0 +1,40 @@ + + + + + + + + + + + + + + + + + + + + + 1.0 1.0 + 2 2 + -1.0 -1.0 + +1 1 +1 1 + + + + + + + + + eigenvalue + 1000 + 10 + 5 + + diff --git a/tests/regression_tests/lattice_distribrho/results_true.dat b/tests/regression_tests/lattice_distribrho/results_true.dat new file mode 100644 index 000000000..d7094f4e3 --- /dev/null +++ b/tests/regression_tests/lattice_distribrho/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +1.904471E+00 5.255549E-03 diff --git a/tests/regression_tests/lattice_distribrho/test.py b/tests/regression_tests/lattice_distribrho/test.py new file mode 100644 index 000000000..ec94fe96b --- /dev/null +++ b/tests/regression_tests/lattice_distribrho/test.py @@ -0,0 +1,51 @@ +import openmc +import pytest + +from tests.testing_harness import PyAPITestHarness + + +@pytest.fixture +def model(): + model = openmc.Model() + + uo2 = openmc.Material(name='UO2') + uo2.set_density('g/cm3', 10.0) + uo2.add_nuclide('U235', 1.0) + uo2.add_nuclide('O16', 2.0) + water = openmc.Material(name='light water') + water.add_nuclide('H1', 2.0) + water.add_nuclide('O16', 1.0) + water.set_density('g/cm3', 1.0) + water.add_s_alpha_beta('c_H_in_H2O') + model.materials.extend([uo2, water]) + + cyl = openmc.ZCylinder(r=0.4) + pin = openmc.model.pin([cyl], [uo2, water]) + d = 1.0 + + lattice = openmc.RectLattice() + lattice.lower_left = (-d, -d) + lattice.pitch = (d, d) + lattice.universes = [[pin, pin], + [pin, pin]] + box = openmc.model.RectangularPrism( + 2.0 * d, 2.0 * d, + origin=(0.0, 0.0), + boundary_type='reflective' + ) + + pin.cells[1].density = [10.0, 20.0, 10.0, 20.0] + + model.geometry = openmc.Geometry([openmc.Cell(fill=lattice, region=-box)]) + model.geometry.merge_surfaces = True + + model.settings.batches = 10 + model.settings.inactive = 5 + model.settings.particles = 1000 + + return model + + +def test_lattice_checkerboard(model): + harness = PyAPITestHarness('statepoint.10.h5', model) + harness.main() diff --git a/tests/regression_tests/multipole/results_true.dat b/tests/regression_tests/multipole/results_true.dat index 8e82655ce..8eb75b894 100644 --- a/tests/regression_tests/multipole/results_true.dat +++ b/tests/regression_tests/multipole/results_true.dat @@ -38,5 +38,6 @@ Cell Region = -1 Rotation = None Temperature = [500. 700. 0. 800.] + Density = None Translation = None Volume = None diff --git a/tests/unit_tests/test_cell.py b/tests/unit_tests/test_cell.py index 95c8249bb..60b205818 100644 --- a/tests/unit_tests/test_cell.py +++ b/tests/unit_tests/test_cell.py @@ -126,6 +126,29 @@ def test_temperature(cell_with_lattice): c.temperature = (300., 600., 900.) +def test_densities(cell_with_lattice): + # Make sure density propagates through universes + m = openmc.Material() + s = openmc.XPlane() + c1 = openmc.Cell(fill=m, region=+s) + c2 = openmc.Cell(fill=m, region=-s) + u1 = openmc.Universe(cells=[c1, c2]) + c = openmc.Cell(fill=u1) + + c.density = 1. + assert c1.density == 1. + assert c2.density == 1. + with pytest.raises(ValueError): + c.density = -1. + c.density = None + assert c1.density == None + assert c2.density == None + + # distributed density + cells, _, _, _ = cell_with_lattice + c = cells[0] + c.density = (1., 2., 3.) + def test_rotation(): u = openmc.Universe() c = openmc.Cell(fill=u) diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index 8ab35335f..8080ce894 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -159,6 +159,29 @@ def test_properties_temperature(lib_init): assert cell.get_temperature() == pytest.approx(200.0) +def test_cell_density(lib_init): + cell = openmc.lib.cells[1] + cell.set_density(1.5, 0) + assert cell.get_density(0) == pytest.approx(1.5) + cell.set_density(2.0) + assert cell.get_density() == pytest.approx(2.0) + + +def test_properties_cell_density(lib_init): + # Cell density should be 2.0 from above test + cell = openmc.lib.cells[1] + assert cell.get_density() == pytest.approx(2.0) + + # Export properties and change density + openmc.lib.export_properties('properties.h5') + cell.set_density(3.0) + assert cell.get_density() == pytest.approx(3.0) + + # Import properties and check that density is restored + openmc.lib.import_properties('properties.h5') + assert cell.get_density() == pytest.approx(2.0) + + def test_new_cell(lib_init): with pytest.raises(exc.AllocationError): openmc.lib.Cell(1) diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index 6e4dec00f..12f0df6c9 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -251,10 +251,11 @@ def test_import_properties(run_in_tmpdir, mpi_intracomm): model = openmc.examples.pwr_pin_cell() model.init_lib(output=False, intracomm=mpi_intracomm) - # Change fuel temperature and density and export properties + # Change cell fuel temperature, density, material density and export properties cell = openmc.lib.cells[1] cell.set_temperature(600.0) cell.fill.set_density(5.0, 'g/cm3') + cell.set_density(10.0) openmc.lib.export_properties(output=False) # Import properties to existing model @@ -264,9 +265,11 @@ def test_import_properties(run_in_tmpdir, mpi_intracomm): # First python cell = model.geometry.get_all_cells()[1] assert cell.temperature == [600.0] + assert cell.density == [pytest.approx(10.0, 1e-5)] assert cell.fill.get_mass_density() == pytest.approx(5.0) # Now C assert openmc.lib.cells[1].get_temperature() == 600. + assert openmc.lib.cells[1].get_density() == pytest.approx(10.0, 1e-5) assert openmc.lib.materials[1].get_density('g/cm3') == pytest.approx(5.0) # Clear the C API @@ -283,6 +286,7 @@ def test_import_properties(run_in_tmpdir, mpi_intracomm): ) cell = model_with_properties.geometry.get_all_cells()[1] assert cell.temperature == [600.0] + assert cell.density == [pytest.approx(10.0, 1e-5)] assert cell.fill.get_mass_density() == pytest.approx(5.0) From 007ac8148bcda4911edb0191df762fa7ef3c5b8e Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 18 Sep 2025 23:27:41 -0500 Subject: [PATCH 112/373] Allow newer Sphinx version and fix docbuild warnings (#3571) --- docs/source/conf.py | 2 -- openmc/deplete/abc.py | 9 +++++---- openmc/deplete/integrators.py | 1 - openmc/mgxs/mgxs.py | 5 +++-- openmc/plots.py | 6 ++++-- pyproject.toml | 4 ++-- 6 files changed, 14 insertions(+), 13 deletions(-) diff --git a/docs/source/conf.py b/docs/source/conf.py index 8aeff5cdc..826c20022 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -121,9 +121,7 @@ pygments_style = 'tango' # -- Options for HTML output --------------------------------------------------- # The theme to use for HTML and HTML Help pages -import sphinx_rtd_theme html_theme = 'sphinx_rtd_theme' -html_theme_path = [sphinx_rtd_theme.get_html_theme_path()] html_baseurl = "https://docs.openmc.org/en/stable/" html_logo = '_images/openmc_logo.png' diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index e6d4c1512..c5a6219c7 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -12,6 +12,7 @@ from copy import deepcopy from inspect import signature from numbers import Real, Integral from pathlib import Path +from textwrap import dedent import time from typing import Optional, Union, Sequence from warnings import warn @@ -526,7 +527,7 @@ class Integrator(ABC): r"""Abstract class for solving the time-integration for depletion """ - _params = r""" + _params = dedent(r""" Parameters ---------- operator : openmc.deplete.abc.TransportOperator @@ -617,7 +618,7 @@ class Integrator(ABC): .. versionadded:: 0.15.3 - """ + """) def __init__( self, @@ -1020,7 +1021,7 @@ class SIIntegrator(Integrator): the number of particles used in initial transport calculation """ - _params = r""" + _params = dedent(r""" Parameters ---------- operator : openmc.deplete.abc.TransportOperator @@ -1108,7 +1109,7 @@ class SIIntegrator(Integrator): .. versionadded:: 0.12 - """ + """) def __init__( self, diff --git a/openmc/deplete/integrators.py b/openmc/deplete/integrators.py index 000cb2c41..7c543a6cb 100644 --- a/openmc/deplete/integrators.py +++ b/openmc/deplete/integrators.py @@ -22,7 +22,6 @@ class PredictorIntegrator(Integrator): .. math:: \mathbf{n}_{i+1} = \exp\left(h\mathbf{A}(\mathbf{n}_i) \right) \mathbf{n}_i - """ _num_stages = 1 diff --git a/openmc/mgxs/mgxs.py b/openmc/mgxs/mgxs.py index 1bc7f9387..b8f2b8d3f 100644 --- a/openmc/mgxs/mgxs.py +++ b/openmc/mgxs/mgxs.py @@ -2,6 +2,7 @@ import copy from numbers import Integral import os import warnings +from textwrap import dedent import h5py import numpy as np @@ -164,7 +165,7 @@ class MGXS: """ - _params = """ + _params = dedent(""" Parameters ---------- domain : openmc.Material or openmc.Cell or openmc.Universe or openmc.RegularMesh @@ -251,7 +252,7 @@ class MGXS: .. versionadded:: 0.13.1 - """ + """) # Store whether or not the number density should be removed for microscopic # values of this data diff --git a/openmc/plots.py b/openmc/plots.py index 072a9a319..e9130f0be 100644 --- a/openmc/plots.py +++ b/openmc/plots.py @@ -1,6 +1,7 @@ from collections.abc import Iterable, Mapping from numbers import Integral, Real from pathlib import Path +from textwrap import dedent import h5py import lxml.etree as ET @@ -167,7 +168,8 @@ _SVG_COLORS = { 'yellowgreen': (154, 205, 50) } -_PLOT_PARAMS = """ +_PLOT_PARAMS = dedent("""\ + Parameters ---------- origin : iterable of float @@ -249,7 +251,7 @@ _PLOT_PARAMS = """ ------- matplotlib.axes.Axes Axes containing resulting image -""" +""") # Decorator for consistently adding plot parameters to docstrings (Model.plot, diff --git a/pyproject.toml b/pyproject.toml index 6e8ed798e..7705de8da 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -41,12 +41,12 @@ dependencies = [ [project.optional-dependencies] depletion-mpi = ["mpi4py"] docs = [ - "sphinx==5.0.2", + "sphinx", "sphinxcontrib-katex", "sphinx-numfig", "jupyter", "sphinxcontrib-svg2pdfconverter", - "sphinx-rtd-theme==1.0.0" + "sphinx-rtd-theme" ] test = ["packaging", "pytest", "pytest-cov", "colorama", "openpyxl"] ci = ["cpp-coveralls", "coveralls"] From ecb0a3361f600594984b72ce37e33cd7650497b6 Mon Sep 17 00:00:00 2001 From: Ilham Variansyah Date: Fri, 19 Sep 2025 15:10:08 +0700 Subject: [PATCH 113/373] Combing for fission site sampling, and delayed neutron emission time (#2992) Co-authored-by: Gavin Ridley Co-authored-by: Paul Romano --- docs/source/methods/neutron_physics.rst | 19 +- examples/pincell_pulsed/run_pulse.py | 101 + include/openmc/settings.h | 1 + openmc/settings.py | 27 + src/eigenvalue.cpp | 106 +- src/finalize.cpp | 1 + src/physics.cpp | 20 +- src/physics_mg.cpp | 20 +- src/settings.cpp | 6 + src/tallies/tally_scoring.cpp | 3 +- .../adj_cell_rotation/results_true.dat | 2 +- .../albedo_box/results_true.dat | 2 +- .../asymmetric_lattice/results_true.dat | 2 +- .../cmfd_feed/results_true.dat | 612 +-- .../cmfd_feed_2g/results_true.dat | 538 +-- .../results_true.dat | 562 +-- .../cmfd_feed_ng/results_true.dat | 680 ++-- .../cmfd_feed_rectlin/results_true.dat | 778 ++-- .../cmfd_feed_ref_d/results_true.dat | 562 +-- .../cmfd_feed_rolling_window/results_true.dat | 562 +-- .../cmfd_nofeed/results_true.dat | 610 +-- .../cmfd_restart/results_true.dat | 612 +-- .../complex_cell/results_true.dat | 16 +- .../confidence_intervals/results_true.dat | 6 +- .../cpp_driver/results_true.dat | 22 +- .../dagmc/external/results_true.dat | 6 +- .../dagmc/legacy/results_true.dat | 6 +- .../dagmc/refl/results_true.dat | 6 +- .../dagmc/universes/inputs_true.dat | 8 + .../dagmc/universes/results_true.dat | 18 +- .../regression_tests/dagmc/universes/test.py | 134 +- .../regression_tests/density/results_true.dat | 2 +- .../test_reference_coupled_days.h5 | Bin 36048 -> 36048 bytes .../test_reference_coupled_hours.h5 | Bin 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files changed, 11472 insertions(+), 11352 deletions(-) create mode 100644 examples/pincell_pulsed/run_pulse.py delete mode 100644 tests/regression_tests/statepoint_batch/__init__.py delete mode 100644 tests/regression_tests/statepoint_batch/geometry.xml delete mode 100644 tests/regression_tests/statepoint_batch/materials.xml delete mode 100644 tests/regression_tests/statepoint_batch/results_true.dat delete mode 100644 tests/regression_tests/statepoint_batch/settings.xml delete mode 100644 tests/regression_tests/statepoint_batch/test.py create mode 100644 tests/unit_tests/test_statepoint_batches.py diff --git a/docs/source/methods/neutron_physics.rst b/docs/source/methods/neutron_physics.rst index fe8b8ad85..2b797e3db 100644 --- a/docs/source/methods/neutron_physics.rst +++ b/docs/source/methods/neutron_physics.rst @@ -290,7 +290,10 @@ create and store fission sites for the following generation. First, the average number of prompt and delayed neutrons must be determined to decide whether the secondary neutrons will be prompt or delayed. This is important because delayed neutrons have a markedly different spectrum from prompt neutrons, one that has a -lower average energy of emission. The total number of neutrons emitted +lower average energy of emission. Furthermore, in simulations where tracking +time of neutrons is important, we need to consider the emission time delay of +the secondary neutrons, which is dependent on the decay constant of the +delayed neutron precursor. The total number of neutrons emitted :math:`\nu_t` is given as a function of incident energy in the ENDF format. Two representations exist for :math:`\nu_t`. The first is a polynomial of order :math:`N` with coefficients :math:`c_0,c_1,\dots,c_N`. If :math:`\nu_t` has this @@ -306,8 +309,8 @@ interpolation law. The number of prompt neutrons released per fission event :math:`\nu_p` is also given as a function of incident energy and can be specified in a polynomial or tabular format. The number of delayed neutrons released per fission event :math:`\nu_d` can only be specified in a tabular -format. In practice, we only need to determine :math:`nu_t` and -:math:`nu_d`. Once these have been determined, we can calculated the delayed +format. In practice, we only need to determine :math:`\nu_t` and +:math:`\nu_d`. Once these have been determined, we can calculate the delayed neutron fraction .. math:: @@ -335,8 +338,14 @@ neutrons. Otherwise, we produce :math:`\lfloor \nu \rfloor + 1` neutrons. Then, for each fission site produced, we sample the outgoing angle and energy according to the algorithms given in :ref:`sample-angle` and :ref:`sample-energy` respectively. If the neutron is to be born delayed, then -there is an extra step of sampling a delayed neutron precursor group since they -each have an associated secondary energy distribution. +there is an extra step of sampling a delayed neutron precursor group to get the +associated secondary energy distribution and the decay constant +:math:`\lambda`, which is needed to sample the emission delay time :math:`t_d`: + +.. math:: + :label: sample-delay-time + + t_d = -\frac{\ln \xi}{\lambda}. The sampled outgoing angle and energy of fission neutrons along with the position of the collision site are stored in an array called the fission diff --git a/examples/pincell_pulsed/run_pulse.py b/examples/pincell_pulsed/run_pulse.py new file mode 100644 index 000000000..b6a61ad3d --- /dev/null +++ b/examples/pincell_pulsed/run_pulse.py @@ -0,0 +1,101 @@ +import matplotlib.pyplot as plt +import numpy as np +import openmc + +############################################################################### +# Create materials for the problem + +uo2 = openmc.Material(name="UO2 fuel at 2.4% wt enrichment") +uo2.set_density("g/cm3", 10.29769) +uo2.add_element("U", 1.0, enrichment=2.4) +uo2.add_element("O", 2.0) + +helium = openmc.Material(name="Helium for gap") +helium.set_density("g/cm3", 0.001598) +helium.add_element("He", 2.4044e-4) + +zircaloy = openmc.Material(name="Zircaloy 4") +zircaloy.set_density("g/cm3", 6.55) +zircaloy.add_element("Sn", 0.014, "wo") +zircaloy.add_element("Fe", 0.00165, "wo") +zircaloy.add_element("Cr", 0.001, "wo") +zircaloy.add_element("Zr", 0.98335, "wo") + +borated_water = openmc.Material(name="Borated water") +borated_water.set_density("g/cm3", 0.740582) +borated_water.add_element("B", 2.0e-4) # 3x the original pincell +borated_water.add_element("H", 5.0e-2) +borated_water.add_element("O", 2.4e-2) +borated_water.add_s_alpha_beta("c_H_in_H2O") + +############################################################################### +# Define problem geometry + +# Create cylindrical surfaces +fuel_or = openmc.ZCylinder(r=0.39218, name="Fuel OR") +clad_ir = openmc.ZCylinder(r=0.40005, name="Clad IR") +clad_or = openmc.ZCylinder(r=0.45720, name="Clad OR") + +# Create a region represented as the inside of a rectangular prism +pitch = 1.25984 +box = openmc.model.RectangularPrism(pitch, pitch, boundary_type="reflective") + +# Create cells, mapping materials to regions +fuel = openmc.Cell(fill=uo2, region=-fuel_or) +gap = openmc.Cell(fill=helium, region=+fuel_or & -clad_ir) +clad = openmc.Cell(fill=zircaloy, region=+clad_ir & -clad_or) +water = openmc.Cell(fill=borated_water, region=+clad_or & -box) + +# Create a model and assign geometry +model = openmc.Model() +model.geometry = openmc.Geometry([fuel, gap, clad, water]) + +############################################################################### +# Define problem settings + +# Set the mode +model.settings.run_mode = "fixed source" + +# Indicate how many batches and particles to run +model.settings.batches = 10 +model.settings.particles = 10000 + +# Set time cutoff (we only care about t < 100 seconds, see tally below) +model.settings.cutoff = {"time_neutron": 100} + +# Create the neutron pulse source (by default, isotropic direction, t=0) +space = openmc.stats.Point() # At the origin (0, 0, 0) +energy = openmc.stats.delta_function(14.1e6) # At 14.1 MeV +model.settings.source = openmc.IndependentSource(space=space, energy=energy) + +############################################################################### +# Define tallies + +# Create time filter +t_grid = np.insert(np.logspace(-6, 2, 100), 0, 0.0) +time_filter = openmc.TimeFilter(t_grid) + +# Tally for total neutron density in time +density_tally = openmc.Tally(name="Density") +density_tally.filters = [time_filter] +density_tally.scores = ["inverse-velocity"] + +# Add tallies to model +model.tallies = openmc.Tallies([density_tally]) + + +# Run the model +model.run(apply_tally_results=True) + +# Bin-averaged result +density_mean = density_tally.mean.ravel() / np.diff(t_grid) + +# Plot particle density versus time +fig, ax = plt.subplots() +ax.stairs(density_mean, t_grid) +ax.set_xscale("log") +ax.set_yscale("log") +ax.set_xlabel("Time [s]") +ax.set_ylabel("Total density") +ax.grid() +plt.show() diff --git a/include/openmc/settings.h b/include/openmc/settings.h index 069d94c3b..999b1b83f 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -150,6 +150,7 @@ extern double source_rejection_fraction; //!< Minimum fraction of source sites extern int max_history_splits; //!< maximum number of particle splits for weight windows +extern int max_secondaries; //!< maximum number of secondaries in the bank extern int64_t ssw_max_particles; //!< maximum number of particles to be //!< banked on surfaces per process extern int64_t ssw_max_files; //!< maximum number of surface source files diff --git a/openmc/settings.py b/openmc/settings.py index ce3743ff5..7bbc31c19 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -128,6 +128,10 @@ class Settings: Maximum number of times a particle can split during a history .. versionadded:: 0.13 + max_secondaries : int + Maximum secondary bank size + + .. versionadded:: 0.15.3 max_tracks : int Maximum number of tracks written to a track file (per MPI process). @@ -431,6 +435,7 @@ class Settings: self._weight_window_checkpoints = {} self._max_history_splits = None self._max_tracks = None + self._max_secondaries = None self._use_decay_photons = None self._random_ray = {} @@ -1137,6 +1142,16 @@ class Settings: cv.check_greater_than('max particle splits', value, 0) self._max_history_splits = value + @property + def max_secondaries(self) -> int: + return self._max_secondaries + + @max_secondaries.setter + def max_secondaries(self, value: int): + cv.check_type('maximum secondary bank size', value, Integral) + cv.check_greater_than('max secondary bank size', value, 0) + self._max_secondaries = value + @property def max_tracks(self) -> int: return self._max_tracks @@ -1673,6 +1688,11 @@ class Settings: elem = ET.SubElement(root, "max_history_splits") elem.text = str(self._max_history_splits) + def _create_max_secondaries_subelement(self, root): + if self._max_secondaries is not None: + elem = ET.SubElement(root, "max_secondaries") + elem.text = str(self._max_secondaries) + def _create_max_tracks_subelement(self, root): if self._max_tracks is not None: elem = ET.SubElement(root, "max_tracks") @@ -2073,6 +2093,11 @@ class Settings: if text is not None: self.max_history_splits = int(text) + def _max_secondaries_from_xml_element(self, root): + text = get_text(root, 'max_secondaries') + if text is not None: + self.max_secondaries = int(text) + def _max_tracks_from_xml_element(self, root): text = get_text(root, 'max_tracks') if text is not None: @@ -2194,6 +2219,7 @@ class Settings: self._create_weight_window_checkpoints_subelement(element) self._create_max_history_splits_subelement(element) self._create_max_tracks_subelement(element) + self._create_max_secondaries_subelement(element) self._create_random_ray_subelement(element, mesh_memo) self._create_use_decay_photons_subelement(element) self._create_source_rejection_fraction_subelement(element) @@ -2302,6 +2328,7 @@ class Settings: settings._weight_window_checkpoints_from_xml_element(elem) settings._max_history_splits_from_xml_element(elem) settings._max_tracks_from_xml_element(elem) + settings._max_secondaries_from_xml_element(elem) settings._random_ray_from_xml_element(elem) settings._use_decay_photons_from_xml_element(elem) settings._source_rejection_fraction_from_xml_element(elem) diff --git a/src/eigenvalue.cpp b/src/eigenvalue.cpp index 2685bbe98..a2120a006 100644 --- a/src/eigenvalue.cpp +++ b/src/eigenvalue.cpp @@ -127,30 +127,8 @@ void synchronize_bank() "No fission sites banked on MPI rank " + std::to_string(mpi::rank)); } - // Make sure all processors start at the same point for random sampling. Then - // skip ahead in the sequence using the starting index in the 'global' - // fission bank for each processor. - - int64_t id = simulation::total_gen + overall_generation(); - uint64_t seed = init_seed(id, STREAM_TRACKING); - advance_prn_seed(start, &seed); - - // Determine how many fission sites we need to sample from the source bank - // and the probability for selecting a site. - - int64_t sites_needed; - if (total < settings::n_particles) { - sites_needed = settings::n_particles % total; - } else { - sites_needed = settings::n_particles; - } - double p_sample = static_cast(sites_needed) / total; - simulation::time_bank_sample.start(); - // ========================================================================== - // SAMPLE N_PARTICLES FROM FISSION BANK AND PLACE IN TEMP_SITES - // Allocate temporary source bank -- we don't really know how many fission // sites were created, so overallocate by a factor of 3 int64_t index_temp = 0; @@ -165,33 +143,38 @@ void synchronize_bank() temp_delayed_groups, temp_lifetimes, 3 * simulation::work_per_rank); } - for (int64_t i = 0; i < simulation::fission_bank.size(); i++) { - const auto& site = simulation::fission_bank[i]; + // ========================================================================== + // SAMPLE N_PARTICLES FROM FISSION BANK AND PLACE IN TEMP_SITES - // If there are less than n_particles particles banked, automatically add - // int(n_particles/total) sites to temp_sites. For example, if you need - // 1000 and 300 were banked, this would add 3 source sites per banked site - // and the remaining 100 would be randomly sampled. - if (total < settings::n_particles) { - for (int64_t j = 1; j <= settings::n_particles / total; ++j) { - temp_sites[index_temp] = site; - if (settings::ifp_on) { - copy_ifp_data_from_fission_banks( - i, temp_delayed_groups[index_temp], temp_lifetimes[index_temp]); - } - ++index_temp; - } - } + // We use Uniform Combing method to exactly get the targeted particle size + // [https://doi.org/10.1080/00295639.2022.2091906] - // Randomly sample sites needed - if (prn(&seed) < p_sample) { - temp_sites[index_temp] = site; - if (settings::ifp_on) { - copy_ifp_data_from_fission_banks( - i, temp_delayed_groups[index_temp], temp_lifetimes[index_temp]); - } - ++index_temp; + // Make sure all processors use the same random number seed. + int64_t id = simulation::total_gen + overall_generation(); + uint64_t seed = init_seed(id, STREAM_TRACKING); + + // Comb specification + double teeth_distance = static_cast(total) / settings::n_particles; + double teeth_offset = prn(&seed) * teeth_distance; + + // First and last hitting tooth + int64_t end = start + simulation::fission_bank.size(); + int64_t tooth_start = std::ceil((start - teeth_offset) / teeth_distance); + int64_t tooth_end = std::floor((end - teeth_offset) / teeth_distance) + 1; + + // Locally comb particles in fission_bank + double tooth = tooth_start * teeth_distance + teeth_offset; + for (int64_t i = tooth_start; i < tooth_end; i++) { + int64_t idx = std::floor(tooth) - start; + temp_sites[index_temp] = simulation::fission_bank[idx]; + if (settings::ifp_on) { + copy_ifp_data_from_fission_banks( + idx, temp_delayed_groups[index_temp], temp_lifetimes[index_temp]); } + ++index_temp; + + // Next tooth + tooth += teeth_distance; } // At this point, the sampling of source sites is done and now we need to @@ -217,37 +200,6 @@ void synchronize_bank() finish = index_temp; #endif - // Now that the sampling is complete, we need to ensure that we have exactly - // n_particles source sites. The way this is done in a reproducible manner is - // to adjust only the source sites on the last processor. - - if (mpi::rank == mpi::n_procs - 1) { - if (finish > settings::n_particles) { - // If we have extra sites sampled, we will simply discard the extra - // ones on the last processor - index_temp = settings::n_particles - start; - - } else if (finish < settings::n_particles) { - // If we have too few sites, repeat sites from the very end of the - // fission bank - sites_needed = settings::n_particles - finish; - // TODO: sites_needed > simulation::fission_bank.size() or other test to - // make sure we don't need info from other proc - for (int i = 0; i < sites_needed; ++i) { - int i_bank = simulation::fission_bank.size() - sites_needed + i; - temp_sites[index_temp] = simulation::fission_bank[i_bank]; - if (settings::ifp_on) { - copy_ifp_data_from_fission_banks(i_bank, - temp_delayed_groups[index_temp], temp_lifetimes[index_temp]); - } - ++index_temp; - } - } - - // the last processor should not be sending sites to right - finish = simulation::work_index[mpi::rank + 1]; - } - simulation::time_bank_sample.stop(); simulation::time_bank_sendrecv.start(); diff --git a/src/finalize.cpp b/src/finalize.cpp index e38b0b251..25b471a8b 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -92,6 +92,7 @@ int openmc_finalize() settings::max_lost_particles = 10; settings::max_order = 0; settings::max_particles_in_flight = 100000; + settings::max_secondaries = 10000; settings::max_particle_events = 1'000'000; settings::max_history_splits = 10'000'000; settings::max_tracks = 1000; diff --git a/src/physics.cpp b/src/physics.cpp index 8ad1b99d7..f667fd586 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -115,7 +115,7 @@ void sample_neutron_reaction(Particle& p) // Make sure particle population doesn't grow out of control for // subcritical multiplication problems. - if (p.secondary_bank().size() >= 10000) { + if (p.secondary_bank().size() >= settings::max_secondaries) { fatal_error( "The secondary particle bank appears to be growing without " "bound. You are likely running a subcritical multiplication problem " @@ -210,13 +210,23 @@ void create_fission_sites(Particle& p, int i_nuclide, const Reaction& rx) site.particle = ParticleType::neutron; site.time = p.time(); site.wgt = 1. / weight; - site.parent_id = p.id(); - site.progeny_id = p.n_progeny()++; site.surf_id = 0; // Sample delayed group and angle/energy for fission reaction sample_fission_neutron(i_nuclide, rx, &site, p); + // Reject site if it exceeds time cutoff + if (site.delayed_group > 0) { + double t_cutoff = settings::time_cutoff[static_cast(site.particle)]; + if (site.time > t_cutoff) { + continue; + } + } + + // Set parent and progeny IDs + site.parent_id = p.id(); + site.progeny_id = p.n_progeny()++; + // Store fission site in bank if (use_fission_bank) { int64_t idx = simulation::fission_bank.thread_safe_append(site); @@ -1069,6 +1079,10 @@ void sample_fission_neutron( // set the delayed group for the particle born from fission site->delayed_group = group; + // Sample time of emission based on decay constant of precursor + double decay_rate = rx.products_[site->delayed_group].decay_rate_; + site->time -= std::log(prn(p.current_seed())) / decay_rate; + } else { // ==================================================================== // PROMPT NEUTRON SAMPLED diff --git a/src/physics_mg.cpp b/src/physics_mg.cpp index 5ebef9c14..4c28cb179 100644 --- a/src/physics_mg.cpp +++ b/src/physics_mg.cpp @@ -139,8 +139,6 @@ void create_fission_sites(Particle& p) site.particle = ParticleType::neutron; site.time = p.time(); site.wgt = 1. / weight; - site.parent_id = p.id(); - site.progeny_id = p.n_progeny()++; // Sample the cosine of the angle, assuming fission neutrons are emitted // isotropically @@ -165,6 +163,24 @@ void create_fission_sites(Particle& p) // of the code, 0 is prompt. site.delayed_group = dg + 1; + // If delayed product production, sample time of emission + if (dg != -1) { + auto& macro_xs = data::mg.macro_xs_[p.material()]; + double decay_rate = + macro_xs.get_xs(MgxsType::DECAY_RATE, 0, nullptr, nullptr, &dg, 0, 0); + site.time -= std::log(prn(p.current_seed())) / decay_rate; + + // Reject site if it exceeds time cutoff + double t_cutoff = settings::time_cutoff[static_cast(site.particle)]; + if (site.time > t_cutoff) { + continue; + } + } + + // Set parent and progeny ID + site.parent_id = p.id(); + site.progeny_id = p.n_progeny()++; + // Store fission site in bank if (use_fission_bank) { int64_t idx = simulation::fission_bank.thread_safe_append(site); diff --git a/src/settings.cpp b/src/settings.cpp index afa42a3c5..03d42bb9d 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -114,6 +114,7 @@ int max_order {0}; int n_log_bins {8000}; int n_batches; int n_max_batches; +int max_secondaries {10000}; int max_history_splits {10'000'000}; int max_tracks {1000}; ResScatMethod res_scat_method {ResScatMethod::rvs}; @@ -1144,6 +1145,11 @@ void read_settings_xml(pugi::xml_node root) weight_windows_on = get_node_value_bool(root, "weight_windows_on"); } + if (check_for_node(root, "max_secondaries")) { + settings::max_secondaries = + std::stoi(get_node_value(root, "max_secondaries")); + } + if (check_for_node(root, "max_history_splits")) { settings::max_history_splits = std::stoi(get_node_value(root, "max_history_splits")); diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index f078a5c6e..0df80a239 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -1624,8 +1624,7 @@ void score_general_mg(Particle& p, int i_tally, int start_index, tally.estimator_ == TallyEstimator::COLLISION) { if (settings::survival_biasing) { // Determine weight that was absorbed - wgt_absorb = p.wgt_last() * p.neutron_xs(p.event_nuclide()).absorption / - p.neutron_xs(p.event_nuclide()).total; + wgt_absorb = p.wgt_last() * p.macro_xs().absorption / p.macro_xs().total; // Then we either are alive and had a scatter (and so g changed), // or are dead and g did not change diff --git a/tests/regression_tests/adj_cell_rotation/results_true.dat b/tests/regression_tests/adj_cell_rotation/results_true.dat index b3df12e71..ddb1546b5 100644 --- a/tests/regression_tests/adj_cell_rotation/results_true.dat +++ b/tests/regression_tests/adj_cell_rotation/results_true.dat @@ -1,2 +1,2 @@ k-combined: -4.403987E-01 1.514158E-03 +4.368327E-01 1.953533E-03 diff --git a/tests/regression_tests/albedo_box/results_true.dat b/tests/regression_tests/albedo_box/results_true.dat index 0f571f245..dca80abcd 100644 --- a/tests/regression_tests/albedo_box/results_true.dat +++ b/tests/regression_tests/albedo_box/results_true.dat @@ -1,2 +1,2 @@ k-combined: -1.590800E+00 4.251788E-03 +1.593206E+00 2.925742E-03 diff --git a/tests/regression_tests/asymmetric_lattice/results_true.dat b/tests/regression_tests/asymmetric_lattice/results_true.dat index 741327d80..3d6b610a6 100644 --- a/tests/regression_tests/asymmetric_lattice/results_true.dat +++ b/tests/regression_tests/asymmetric_lattice/results_true.dat @@ -1 +1 @@ -b0ca1fb0436732188b1a199b3250ca9a33782f8fc379b0f7ff9c582e0c794b0a0470df063cafd0b05e802b26f61eaaf9ff5c0a8a672a933246acf49eed3ebf9f \ No newline at end of file +cc76769636be4f681137598cf366e978d7347425a1dfa1b293d17a28381b2b62595fb7f0d2f126dd06972ff9e79089a18dd53aba45fa2b1f316515b91fe6495a \ No newline at end of file diff --git a/tests/regression_tests/cmfd_feed/results_true.dat b/tests/regression_tests/cmfd_feed/results_true.dat index f5f22d9ac..1ef9624d4 100644 --- a/tests/regression_tests/cmfd_feed/results_true.dat +++ b/tests/regression_tests/cmfd_feed/results_true.dat @@ -1,117 +1,117 @@ k-combined: -1.164262E+00 9.207592E-03 +1.181723E+00 9.944883E-03 tally 1: -1.156972E+01 -1.339924E+01 -2.136306E+01 -4.567185E+01 -2.859527E+01 -8.195821E+01 -3.470754E+01 -1.207851E+02 -3.766403E+01 -1.422263E+02 -3.778821E+01 -1.432660E+02 -3.573197E+01 -1.278854E+02 -2.849979E+01 -8.135515E+01 -2.073803E+01 -4.303374E+01 -1.112117E+01 -1.242944E+01 +1.169899E+01 +1.373251E+01 +2.142380E+01 +4.605511E+01 +2.968085E+01 +8.838716E+01 +3.561418E+01 +1.271206E+02 +3.777783E+01 +1.428817E+02 +3.805832E+01 +1.450213E+02 +3.439836E+01 +1.184892E+02 +2.852438E+01 +8.161896E+01 +2.088423E+01 +4.376204E+01 +1.076670E+01 +1.168108E+01 tally 2: -2.388054E+01 -2.875255E+01 -1.667791E+01 -1.403426E+01 -4.224771E+01 -8.942109E+01 -2.993088E+01 -4.490335E+01 -5.689839E+01 -1.625557E+02 -4.043633E+01 -8.212299E+01 -6.764024E+01 -2.297126E+02 -4.807902E+01 -1.161468E+02 -7.314835E+01 -2.684645E+02 -5.203584E+01 -1.359261E+02 -7.375727E+01 -2.733105E+02 -5.252944E+01 -1.386205E+02 -6.909571E+01 -2.397721E+02 -4.922548E+01 -1.217465E+02 -5.685978E+01 -1.621746E+02 -4.051938E+01 -8.237277E+01 -4.185562E+01 -8.784067E+01 -2.983570E+01 -4.467414E+01 -2.238373E+01 -2.520356E+01 -1.566758E+01 -1.234103E+01 +2.321241E+01 +2.702156E+01 +1.620912E+01 +1.317752E+01 +4.197404E+01 +8.845008E+01 +2.982666E+01 +4.469221E+01 +5.810089E+01 +1.695857E+02 +4.134123E+01 +8.588866E+01 +6.982488E+01 +2.447068E+02 +4.966939E+01 +1.238763E+02 +7.428421E+01 +2.767613E+02 +5.287955E+01 +1.403163E+02 +7.447402E+01 +2.785012E+02 +5.324628E+01 +1.423393E+02 +6.895164E+01 +2.381937E+02 +4.916366E+01 +1.211701E+02 +5.679253E+01 +1.617881E+02 +4.043125E+01 +8.204061E+01 +4.218618E+01 +8.933666E+01 +2.978592E+01 +4.456592E+01 +2.196426E+01 +2.435867E+01 +1.525576E+01 +1.175879E+01 tally 3: -1.609520E+01 -1.307542E+01 -1.033429E+00 -5.510889E-02 -2.877073E+01 -4.149542E+01 -1.964219E+00 -1.954692E-01 -3.896816E+01 -7.629752E+01 -2.484053E+00 -3.103733E-01 -4.634285E+01 -1.079367E+02 -2.974750E+00 -4.468223E-01 -5.007964E+01 -1.259202E+02 -3.181802E+00 -5.103621E-01 -5.058915E+01 -1.286193E+02 -3.249442E+00 -5.337712E-01 -4.744464E+01 -1.131026E+02 -3.067644E+00 -4.736335E-01 -3.900632E+01 -7.634433E+01 -2.443552E+00 -3.028060E-01 -2.874166E+01 -4.146375E+01 -1.810421E+00 -1.671667E-01 -1.509222E+01 -1.145579E+01 -1.014919E+00 -5.391053E-02 +1.563788E+01 +1.226528E+01 +1.053289E+00 +5.666942E-02 +2.870755E+01 +4.139654E+01 +1.838017E+00 +1.710528E-01 +3.978616E+01 +7.955764E+01 +2.560657E+00 +3.334449E-01 +4.780385E+01 +1.147770E+02 +3.139243E+00 +4.967628E-01 +5.106650E+01 +1.308704E+02 +3.170056E+00 +5.078920E-01 +5.123992E+01 +1.318586E+02 +3.211706E+00 +5.205979E-01 +4.729862E+01 +1.121695E+02 +3.068662E+00 +4.749488E-01 +3.898816E+01 +7.630564E+01 +2.516911E+00 +3.199696E-01 +2.865357E+01 +4.125742E+01 +1.852314E+00 +1.741116E-01 +1.467340E+01 +1.088460E+01 +9.268633E-01 +4.450662E-02 tally 4: -3.148231E+00 -4.974555E-01 +3.029754E+00 +4.613561E-01 0.000000E+00 0.000000E+00 -2.805439E+00 -3.982239E-01 -5.574031E+00 -1.561105E+00 +2.832501E+00 +4.049252E-01 +5.517243E+00 +1.527794E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -128,14 +128,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.574031E+00 -1.561105E+00 -2.805439E+00 -3.982239E-01 -5.171038E+00 -1.344877E+00 -7.372031E+00 -2.725420E+00 +5.517243E+00 +1.527794E+00 +2.832501E+00 +4.049252E-01 +5.117178E+00 +1.316972E+00 +7.333303E+00 +2.701677E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -152,14 +152,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.372031E+00 -2.725420E+00 -5.171038E+00 -1.344877E+00 -6.946847E+00 -2.424850E+00 -8.496610E+00 -3.627542E+00 +7.333303E+00 +2.701677E+00 +5.117178E+00 +1.316972E+00 +7.248464E+00 +2.641591E+00 +8.817788E+00 +3.905530E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -176,14 +176,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.496610E+00 -3.627542E+00 -6.946847E+00 -2.424850E+00 -8.479501E+00 -3.607280E+00 -9.261869E+00 -4.305912E+00 +8.817788E+00 +3.905530E+00 +7.248464E+00 +2.641591E+00 +8.646465E+00 +3.749847E+00 +9.460948E+00 +4.495388E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -200,14 +200,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.261869E+00 -4.305912E+00 -8.479501E+00 -3.607280E+00 -9.232858E+00 -4.278432E+00 -9.306384E+00 -4.348594E+00 +9.460948E+00 +4.495388E+00 +8.646465E+00 +3.749847E+00 +9.379341E+00 +4.415049E+00 +9.278640E+00 +4.320720E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -224,14 +224,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.306384E+00 -4.348594E+00 -9.232858E+00 -4.278432E+00 -9.299764E+00 -4.347828E+00 -8.511976E+00 -3.639893E+00 +9.278640E+00 +4.320720E+00 +9.379341E+00 +4.415049E+00 +9.465746E+00 +4.498591E+00 +8.656146E+00 +3.760545E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -248,14 +248,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.511976E+00 -3.639893E+00 -9.299764E+00 -4.347828E+00 -8.726086E+00 -3.819567E+00 -7.147277E+00 -2.562747E+00 +8.656146E+00 +3.760545E+00 +9.465746E+00 +4.498591E+00 +8.589782E+00 +3.700308E+00 +6.996002E+00 +2.456935E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -272,14 +272,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.147277E+00 -2.562747E+00 -8.726086E+00 -3.819567E+00 -7.218790E+00 -2.612243E+00 -5.018287E+00 -1.263077E+00 +6.996002E+00 +2.456935E+00 +8.589782E+00 +3.700308E+00 +7.352050E+00 +2.714808E+00 +5.105164E+00 +1.312559E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -296,14 +296,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.018287E+00 -1.263077E+00 -7.218790E+00 -2.612243E+00 -5.443494E+00 -1.487018E+00 -2.732334E+00 -3.773047E-01 +5.105164E+00 +1.312559E+00 +7.352050E+00 +2.714808E+00 +5.442756E+00 +1.486776E+00 +2.697305E+00 +3.675580E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -320,12 +320,12 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.732334E+00 -3.773047E-01 -5.443494E+00 -1.487018E+00 -3.044773E+00 -4.655756E-01 +2.697305E+00 +3.675580E-01 +5.442756E+00 +1.486776E+00 +3.017025E+00 +4.571443E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -345,144 +345,144 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: -1.609029E+01 -1.306718E+01 -2.230601E+00 -2.559496E-01 -2.876780E+01 -4.148686E+01 -3.835952E+00 -7.456562E-01 -3.895738E+01 -7.625344E+01 -4.841024E+00 -1.197335E+00 -4.633595E+01 -1.079043E+02 -6.236821E+00 -1.963311E+00 -5.007472E+01 -1.258967E+02 -6.749745E+00 -2.297130E+00 -5.058336E+01 -1.285894E+02 -6.727612E+00 -2.315656E+00 -4.743869E+01 -1.130735E+02 -6.338193E+00 -2.042159E+00 -3.899838E+01 -7.631289E+01 -5.187573E+00 -1.359733E+00 -2.873434E+01 -4.144233E+01 -3.815610E+00 -7.367619E-01 -1.509020E+01 -1.145268E+01 -2.125767E+00 -2.341894E-01 +1.563588E+01 +1.226217E+01 +2.209027E+00 +2.507131E-01 +2.870034E+01 +4.137550E+01 +3.726620E+00 +7.021948E-01 +3.977762E+01 +7.952285E+01 +5.304975E+00 +1.427333E+00 +4.779747E+01 +1.147456E+02 +6.528302E+00 +2.151715E+00 +5.105366E+01 +1.308037E+02 +6.986782E+00 +2.467487E+00 +5.123380E+01 +1.318264E+02 +6.845633E+00 +2.383542E+00 +4.729296E+01 +1.121433E+02 +6.252695E+00 +1.977351E+00 +3.898236E+01 +7.628315E+01 +5.461495E+00 +1.528579E+00 +2.864576E+01 +4.123538E+01 +3.857301E+00 +7.581323E-01 +1.467047E+01 +1.088031E+01 +2.277024E+00 +2.679801E-01 cmfd indices 1.000000E+01 1.000000E+00 1.000000E+00 1.000000E+00 k cmfd -1.129918E+00 -1.143848E+00 -1.147976E+00 -1.151534E+00 -1.152378E+00 -1.148219E+00 -1.150402E+00 -1.154647E+00 -1.156159E+00 -1.160048E+00 -1.167441E+00 -1.168163E+00 -1.168629E+00 -1.164120E+00 -1.165051E+00 -1.169177E+00 +1.169107E+00 +1.175079E+00 +1.173912E+00 +1.175368E+00 +1.174026E+00 +1.181745E+00 +1.182261E+00 +1.183559E+00 +1.178691E+00 +1.179222E+00 +1.179017E+00 +1.172979E+00 +1.175043E+00 +1.173458E+00 +1.174152E+00 +1.171451E+00 cmfd entropy -3.224769E+00 -3.225945E+00 -3.227421E+00 -3.226174E+00 -3.224429E+00 -3.227049E+00 -3.230710E+00 -3.230315E+00 -3.226825E+00 -3.226655E+00 -3.226588E+00 -3.224155E+00 -3.223246E+00 -3.222640E+00 -3.223920E+00 -3.222838E+00 +3.207640E+00 +3.210547E+00 +3.212218E+00 +3.209573E+00 +3.211619E+00 +3.212126E+00 +3.213163E+00 +3.214288E+00 +3.215737E+00 +3.213677E+00 +3.214925E+00 +3.215612E+00 +3.216708E+00 +3.221454E+00 +3.219048E+00 +3.218387E+00 cmfd balance -3.90454E-03 -4.08089E-03 -3.46511E-03 -4.09535E-03 -2.62009E-03 -2.23559E-03 -2.54033E-03 -2.12799E-03 -2.25864E-03 -1.85766E-03 -1.49916E-03 -1.63471E-03 -1.48377E-03 -1.59800E-03 -1.37354E-03 -1.32853E-03 +4.88208E-03 +4.75139E-03 +3.15783E-03 +3.67091E-03 +2.99797E-03 +2.91060E-03 +2.06576E-03 +1.83482E-03 +1.56292E-03 +1.58659E-03 +2.32986E-03 +1.47376E-03 +1.46673E-03 +1.22627E-03 +1.31963E-03 +1.26456E-03 cmfd dominance ratio -5.539E-01 -5.537E-01 -5.536E-01 -5.515E-01 -5.512E-01 -5.514E-01 -5.518E-01 -5.507E-01 -5.500E-01 -5.497E-01 -5.477E-01 -5.461E-01 -5.444E-01 -5.445E-01 -5.454E-01 +5.467E-01 +5.453E-01 +5.458E-01 +5.436E-01 +5.442E-01 +5.406E-01 +5.401E-01 +5.413E-01 +4.995E-01 +5.396E-01 +5.409E-01 +5.414E-01 +5.423E-01 +5.456E-01 +5.442E-01 5.441E-01 cmfd openmc source comparison -9.875240E-03 -1.106163E-02 -9.847628E-03 -6.065921E-03 -5.772039E-03 -4.615656E-03 -4.244331E-03 -3.694299E-03 -3.545814E-03 -3.213063E-03 -3.467537E-03 -3.383489E-03 -3.697591E-03 -3.937358E-03 -3.369124E-03 -3.190359E-03 +9.587418E-03 +8.150978E-03 +6.677661E-03 +6.334727E-03 +5.153692E-03 +5.082964E-03 +4.633153E-03 +4.037383E-03 +3.528742E-03 +4.559089E-03 +3.517370E-03 +3.306117E-03 +2.913809E-03 +1.906045E-03 +1.932794E-03 +1.711341E-03 cmfd source -4.360494E-02 -8.397599E-02 -1.074181E-01 -1.294531E-01 -1.385611E-01 -1.407934E-01 -1.325191E-01 -1.044311E-01 -7.660359E-02 -4.263941E-02 +4.496492E-02 +7.869674E-02 +1.100280E-01 +1.354045E-01 +1.363339E-01 +1.380533E-01 +1.314512E-01 +1.077480E-01 +7.847306E-02 +3.884630E-02 diff --git a/tests/regression_tests/cmfd_feed_2g/results_true.dat b/tests/regression_tests/cmfd_feed_2g/results_true.dat index 2b61d9f4e..e66eae13c 100644 --- a/tests/regression_tests/cmfd_feed_2g/results_true.dat +++ b/tests/regression_tests/cmfd_feed_2g/results_true.dat @@ -1,112 +1,112 @@ k-combined: -1.035567E+00 9.463160E-03 +1.027434E+00 6.509170E-03 tally 1: -1.146535E+02 -1.315267E+03 -1.157458E+02 -1.340166E+03 -1.140491E+02 -1.301364E+03 -1.146589E+02 -1.315433E+03 +1.162758E+02 +1.352562E+03 +1.138125E+02 +1.295815E+03 +1.143712E+02 +1.308316E+03 +1.150293E+02 +1.323834E+03 tally 2: -4.319968E+01 -9.360083E+01 -6.373035E+01 -2.038056E+02 -1.889646E+02 -1.812892E+03 -1.024866E+02 -5.254528E+02 -4.323262E+01 -9.360200E+01 -6.363111E+01 -2.028178E+02 -1.849746E+02 -1.711533E+03 -1.034532E+02 -5.352768E+02 -4.296541E+01 -9.249656E+01 -6.346919E+01 -2.018659E+02 -1.888697E+02 -1.812037E+03 -1.025707E+02 -5.262261E+02 -4.691085E+01 -1.269707E+02 -6.299377E+01 -1.990497E+02 -1.853864E+02 -1.719984E+03 -1.023015E+02 -5.235858E+02 +4.284580E+01 +9.207089E+01 +6.335165E+01 +2.014931E+02 +1.894187E+02 +1.818190E+03 +1.033212E+02 +5.340768E+02 +4.282771E+01 +9.186295E+01 +6.295029E+01 +1.983895E+02 +1.834276E+02 +1.684375E+03 +1.022482E+02 +5.228403E+02 +4.330690E+01 +9.402038E+01 +6.395965E+01 +2.053163E+02 +1.851113E+02 +1.714198E+03 +1.030809E+02 +5.314535E+02 +4.337097E+01 +9.426435E+01 +6.417590E+01 +2.063443E+02 +1.846817E+02 +1.706518E+03 +1.027233E+02 +5.279582E+02 tally 3: -6.034963E+01 -1.827718E+02 +5.992726E+01 +1.803120E+02 0.000000E+00 0.000000E+00 -1.865665E-02 -4.244195E-05 -4.170941E+00 -8.769372E-01 -3.453368E+00 -5.989168E-01 +2.172646E-02 +4.414237E-05 +4.181401E+00 +8.912796E-01 +3.536506E+00 +6.287425E-01 0.000000E+00 0.000000E+00 -9.743205E+01 -4.749420E+02 -8.570316E-01 -3.807993E-02 -6.005903E+01 -1.807233E+02 +9.824432E+01 +4.828691E+02 +9.116848E-01 +4.231247E-02 +5.955090E+01 +1.775522E+02 0.000000E+00 0.000000E+00 -1.885450E-02 -3.653402E-05 -4.323863E+00 -9.447512E-01 -3.465465E+00 -6.022861E-01 +1.893222E-02 +3.288000E-05 +4.048183E+00 +8.291130E-01 +3.384041E+00 +5.742363E-01 0.000000E+00 0.000000E+00 -9.843481E+01 -4.846158E+02 -9.048150E-01 -4.205551E-02 -5.996660E+01 -1.802150E+02 +9.734253E+01 +4.738861E+02 +9.157632E-01 +4.329280E-02 +6.045835E+01 +1.835255E+02 0.000000E+00 0.000000E+00 -1.221444E-02 -2.263445E-05 -4.301287E+00 -9.309882E-01 -3.456076E+00 -5.992144E-01 +1.501842E-02 +1.896931E-05 +4.289989E+00 +9.251538E-01 +3.481357E+00 +6.071667E-01 0.000000E+00 0.000000E+00 -9.761231E+01 -4.765834E+02 -8.434644E-01 -3.728180E-02 -5.961891E+01 -1.783106E+02 +9.799829E+01 +4.803591E+02 +8.899390E-01 +4.078750E-02 +6.064531E+01 +1.842746E+02 0.000000E+00 0.000000E+00 -1.500709E-02 -3.541280E-05 -4.155669E+00 -8.713442E-01 -3.455342E+00 -6.006426E-01 +1.495496E-02 +3.082640E-05 +4.321537E+00 +9.371611E-01 +3.453767E+00 +5.983727E-01 0.000000E+00 0.000000E+00 -9.726798E+01 -4.733393E+02 -9.202611E-01 -4.390503E-02 +9.771776E+01 +4.777781E+02 +8.975444E-01 +4.157471E-02 tally 4: 0.000000E+00 0.000000E+00 @@ -116,14 +116,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.943264E+00 -4.008855E+00 -3.661063E+01 -6.704808E+01 -8.945553E+00 -4.011707E+00 -3.696832E+01 -6.835286E+01 +8.840487E+00 +3.915792E+00 +3.700362E+01 +6.851588E+01 +8.756789E+00 +3.844443E+00 +3.672366E+01 +6.747174E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -132,14 +132,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.844569E+00 -3.924591E+00 -3.666726E+01 -6.726522E+01 -8.769637E+00 -3.855006E+00 -3.654115E+01 -6.680777E+01 +8.860460E+00 +3.940908E+00 +3.704658E+01 +6.864069E+01 +8.832046E+00 +3.916611E+00 +3.736239E+01 +6.982147E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -156,14 +156,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.945553E+00 -4.011707E+00 -3.696832E+01 -6.835286E+01 -8.943264E+00 -4.008855E+00 -3.661063E+01 -6.704808E+01 +8.756789E+00 +3.844443E+00 +3.672366E+01 +6.747174E+01 +8.840487E+00 +3.915792E+00 +3.700362E+01 +6.851588E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -180,14 +180,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.648474E+00 -3.752219E+00 -3.689442E+01 -6.808997E+01 -8.757378E+00 -3.850408E+00 -3.716920E+01 -6.909715E+01 +8.892576E+00 +3.964978E+00 +3.703525E+01 +6.860645E+01 +8.824229E+00 +3.906925E+00 +3.685909E+01 +6.796123E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -212,22 +212,22 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.783669E+00 -3.870748E+00 -3.687358E+01 -6.802581E+01 -8.755250E+00 -3.846298E+00 -3.660278E+01 -6.704349E+01 -8.769637E+00 -3.855006E+00 -3.654115E+01 -6.680777E+01 -8.844569E+00 -3.924591E+00 -3.666726E+01 -6.726522E+01 +9.050876E+00 +4.111409E+00 +3.656082E+01 +6.687580E+01 +9.042402E+00 +4.105842E+00 +3.687247E+01 +6.801050E+01 +8.832046E+00 +3.916611E+00 +3.736239E+01 +6.982147E+01 +8.860460E+00 +3.940908E+00 +3.704658E+01 +6.864069E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -252,14 +252,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.755250E+00 -3.846298E+00 -3.660278E+01 -6.704349E+01 -8.783669E+00 -3.870748E+00 -3.687358E+01 -6.802581E+01 +9.042402E+00 +4.105842E+00 +3.687247E+01 +6.801050E+01 +9.050876E+00 +4.111409E+00 +3.656082E+01 +6.687580E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -268,14 +268,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.757378E+00 -3.850408E+00 -3.716920E+01 -6.909715E+01 -8.648474E+00 -3.752219E+00 -3.689442E+01 -6.808997E+01 +8.824229E+00 +3.906925E+00 +3.685909E+01 +6.796123E+01 +8.892576E+00 +3.964978E+00 +3.703525E+01 +6.860645E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -301,133 +301,133 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: -6.036829E+01 -1.828885E+02 -1.008777E+02 -5.091033E+02 -1.353211E+01 -9.188155E+00 -4.618716E+01 -1.067410E+02 -6.007789E+01 -1.808371E+02 -1.018892E+02 -5.192269E+02 -1.357961E+01 -9.247052E+00 -4.618560E+01 -1.067058E+02 -5.997882E+01 -1.802895E+02 -1.010597E+02 -5.108478E+02 -1.374955E+01 -9.502494E+00 -4.619500E+01 -1.067547E+02 -5.963392E+01 -1.783999E+02 -1.007134E+02 -5.074700E+02 -1.319398E+01 -8.734106E+00 -4.586295E+01 -1.052870E+02 +5.994898E+01 +1.804403E+02 +1.017670E+02 +5.181130E+02 +1.354160E+01 +9.220935E+00 +4.648971E+01 +1.081636E+02 +5.956983E+01 +1.776668E+02 +1.007226E+02 +5.073592E+02 +1.347883E+01 +9.120344E+00 +4.609907E+01 +1.063127E+02 +6.047337E+01 +1.836168E+02 +1.014777E+02 +5.150557E+02 +1.390508E+01 +9.722899E+00 +4.629251E+01 +1.072027E+02 +6.066027E+01 +1.843661E+02 +1.011648E+02 +5.120629E+02 +1.365982E+01 +9.372236E+00 +4.602994E+01 +1.060579E+02 cmfd indices 2.000000E+00 2.000000E+00 1.000000E+00 2.000000E+00 k cmfd -1.018115E+00 -1.022665E+00 -1.020323E+00 -1.020653E+00 -1.021036E+00 -1.020623E+00 -1.021482E+00 -1.025450E+00 -1.027292E+00 -1.028065E+00 -1.027065E+00 -1.024275E+00 -1.025309E+00 -1.026039E+00 -1.026700E+00 -1.023865E+00 +1.013488E+00 +1.024396E+00 +1.015533E+00 +1.009319E+00 +1.012726E+00 +1.014831E+00 +1.021757E+00 +1.022002E+00 +1.023619E+00 +1.020953E+00 +1.023910E+00 +1.027657E+00 +1.024501E+00 +1.023838E+00 +1.025464E+00 +1.022802E+00 cmfd entropy -1.998965E+00 -1.999214E+00 -1.999348E+00 -1.999366E+00 -1.999564E+00 -1.999453E+00 -1.999533E+00 -1.999630E+00 -1.999739E+00 -1.999588E+00 -1.999581E+00 -1.999719E+00 -1.999773E+00 -1.999764E+00 -1.999821E+00 -1.999843E+00 +1.998974E+00 +1.998742E+00 +1.999128E+00 +1.998952E+00 +1.998951E+00 +1.999439E+00 +1.999626E+00 +1.999826E+00 +1.999513E+00 +1.999451E+00 +1.999514E+00 +1.999590E+00 +1.999563E+00 +1.999604E+00 +1.999742E+00 +1.999736E+00 cmfd balance -5.73174E-04 -7.55398E-04 -1.46671E-03 -6.39625E-04 -8.19008E-04 -1.93449E-03 -1.15900E-03 -1.01690E-03 -5.62788E-04 -6.90450E-04 -6.01060E-04 -5.73418E-04 -4.37190E-04 -4.82966E-04 -4.09700E-04 -3.45096E-04 +9.79896E-04 +4.24873E-04 +8.05696E-04 +1.92071E-03 +3.70731E-04 +2.81424E-04 +8.28991E-04 +6.12217E-04 +5.29185E-04 +4.97799E-04 +3.09154E-04 +1.73703E-04 +2.56689E-04 +2.64938E-04 +1.96305E-04 +1.82702E-04 cmfd dominance ratio -6.264E-03 -6.142E-03 -5.987E-03 -6.082E-03 -5.895E-03 -5.939E-03 -5.910E-03 -5.948E-03 -6.013E-03 -6.017E-03 -6.024E-03 -6.008E-03 -5.976E-03 -5.987E-03 -5.967E-03 -5.929E-03 +6.304E-03 +6.246E-03 +6.159E-03 +6.249E-03 +6.101E-03 +6.155E-03 +6.010E-03 +6.177E-03 +6.349E-03 +6.241E-03 +6.244E-03 +6.249E-03 +6.270E-03 +6.272E-03 +6.278E-03 +6.290E-03 cmfd openmc source comparison -4.832872E-05 -6.552342E-05 -7.516800E-05 -7.916087E-05 -9.022260E-05 -8.574478E-05 -7.891622E-05 -7.281636E-05 -7.750571E-05 -6.565408E-05 -6.078665E-05 -5.834343E-05 -4.758176E-05 -5.723990E-05 -4.994116E-05 -4.116808E-05 +4.046094E-05 +5.979431E-05 +3.836521E-05 +4.577591E-05 +5.012911E-05 +2.114677E-05 +2.074571E-05 +3.042280E-05 +2.408163E-05 +2.434542E-05 +1.190699E-05 +9.499301E-06 +2.354221E-05 +2.937924E-05 +1.889875E-05 +1.913866E-05 cmfd source -2.455663E-01 -2.553511E-01 -2.512257E-01 -2.478570E-01 +2.489706E-01 +2.426801E-01 +2.532142E-01 +2.551351E-01 0.000000E+00 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/cmfd_feed_expanding_window/results_true.dat b/tests/regression_tests/cmfd_feed_expanding_window/results_true.dat index 8fd8cdbb8..b39f82f96 100644 --- a/tests/regression_tests/cmfd_feed_expanding_window/results_true.dat +++ b/tests/regression_tests/cmfd_feed_expanding_window/results_true.dat @@ -1,117 +1,117 @@ k-combined: -1.167865E+00 7.492213E-03 +1.170835E+00 5.423480E-03 tally 1: -1.146860E+01 -1.318884E+01 -2.161527E+01 -4.685283E+01 -2.951158E+01 -8.733566E+01 -3.521610E+01 -1.242821E+02 -3.774236E+01 -1.426501E+02 -3.727918E+01 -1.391158E+02 -3.377176E+01 -1.143839E+02 -2.904497E+01 -8.452907E+01 -2.090871E+01 -4.384549E+01 -1.078642E+01 -1.168086E+01 +1.205100E+01 +1.456707E+01 +2.183882E+01 +4.781179E+01 +2.844010E+01 +8.102358E+01 +3.356334E+01 +1.130832E+02 +3.660829E+01 +1.344973E+02 +3.697740E+01 +1.371500E+02 +3.400119E+01 +1.160196E+02 +2.839868E+01 +8.083199E+01 +2.140398E+01 +4.615447E+01 +1.118179E+01 +1.262942E+01 tally 2: -1.136810E+00 -1.292338E+00 -7.987303E-01 -6.379700E-01 -2.266938E+00 -5.139009E+00 -1.613483E+00 -2.603328E+00 -3.046349E+00 -9.280239E+00 -2.182459E+00 -4.763126E+00 -3.568068E+00 -1.273111E+01 -2.532456E+00 -6.413333E+00 -3.989504E+00 -1.591614E+01 -2.848301E+00 -8.112818E+00 -3.853133E+00 -1.484663E+01 -2.718493E+00 -7.390202E+00 -3.478138E+00 -1.209745E+01 -2.467281E+00 -6.087476E+00 -2.952220E+00 -8.715605E+00 -2.103261E+00 -4.423706E+00 -1.917459E+00 -3.676649E+00 -1.378369E+00 -1.899902E+00 -1.048240E+00 -1.098807E+00 -7.511947E-01 -5.642934E-01 +1.218245E+00 +1.484121E+00 +8.387442E-01 +7.034918E-01 +2.142134E+00 +4.588738E+00 +1.526727E+00 +2.330895E+00 +2.736157E+00 +7.486556E+00 +1.973921E+00 +3.896363E+00 +3.606244E+00 +1.300500E+01 +2.537580E+00 +6.439313E+00 +3.668958E+00 +1.346126E+01 +2.599095E+00 +6.755294E+00 +3.647982E+00 +1.330777E+01 +2.539750E+00 +6.450332E+00 +3.118921E+00 +9.727669E+00 +2.186447E+00 +4.780549E+00 +2.881110E+00 +8.300795E+00 +2.042635E+00 +4.172360E+00 +2.045602E+00 +4.184486E+00 +1.458384E+00 +2.126884E+00 +1.022124E+00 +1.044738E+00 +7.112678E-01 +5.059018E-01 tally 3: -7.701233E-01 -5.930898E-01 -4.481585E-02 -2.008461E-03 -1.547307E+00 -2.394158E+00 -1.226539E-01 -1.504398E-02 -2.106373E+00 -4.436806E+00 -1.450618E-01 -2.104294E-02 -2.437654E+00 -5.942157E+00 -1.521380E-01 -2.314598E-02 -2.754639E+00 -7.588038E+00 -1.745460E-01 -3.046629E-02 -2.623852E+00 -6.884601E+00 -1.851602E-01 -3.428432E-02 -2.376886E+00 -5.649588E+00 -1.615729E-01 -2.610582E-02 -2.021856E+00 -4.087900E+00 -1.533174E-01 -2.350622E-02 -1.333190E+00 -1.777397E+00 -7.076188E-02 -5.007243E-03 -7.258527E-01 -5.268622E-01 -3.656030E-02 -1.336656E-03 +8.048428E-01 +6.477720E-01 +6.603741E-02 +4.360940E-03 +1.466886E+00 +2.151755E+00 +1.002354E-01 +1.004713E-02 +1.909238E+00 +3.645189E+00 +1.202824E-01 +1.446786E-02 +2.443130E+00 +5.968886E+00 +1.627351E-01 +2.648270E-02 +2.492602E+00 +6.213064E+00 +1.910368E-01 +3.649506E-02 +2.437262E+00 +5.940245E+00 +1.568389E-01 +2.459843E-02 +2.104091E+00 +4.427200E+00 +1.450465E-01 +2.103848E-02 +1.965900E+00 +3.864762E+00 +1.367918E-01 +1.871199E-02 +1.402871E+00 +1.968047E+00 +1.061316E-01 +1.126391E-02 +6.832689E-01 +4.668565E-01 +4.599034E-02 +2.115112E-03 tally 4: -1.667432E-01 -2.780328E-02 +1.497312E-01 +2.241943E-02 0.000000E+00 0.000000E+00 -1.292567E-01 -1.670730E-02 -2.813370E-01 -7.915052E-02 +1.535839E-01 +2.358801E-02 +2.882052E-01 +8.306225E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -128,14 +128,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.813370E-01 -7.915052E-02 -1.292567E-01 -1.670730E-02 -2.670549E-01 -7.131835E-02 -4.055324E-01 -1.644566E-01 +2.882052E-01 +8.306225E-02 +1.535839E-01 +2.358801E-02 +2.526805E-01 +6.384743E-02 +3.616220E-01 +1.307705E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -152,14 +152,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.055324E-01 -1.644566E-01 -2.670549E-01 -7.131835E-02 -3.848125E-01 -1.480807E-01 -4.809430E-01 -2.313062E-01 +3.616220E-01 +1.307705E-01 +2.526805E-01 +6.384743E-02 +3.594306E-01 +1.291904E-01 +4.229730E-01 +1.789062E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -176,14 +176,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.809430E-01 -2.313062E-01 -3.848125E-01 -1.480807E-01 -4.543918E-01 -2.064719E-01 -5.106133E-01 -2.607260E-01 +4.229730E-01 +1.789062E-01 +3.594306E-01 +1.291904E-01 +3.973299E-01 +1.578711E-01 +4.255879E-01 +1.811250E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -200,14 +200,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.106133E-01 -2.607260E-01 -4.543918E-01 -2.064719E-01 -4.543120E-01 -2.063994E-01 -4.626328E-01 -2.140291E-01 +4.255879E-01 +1.811250E-01 +3.973299E-01 +1.578711E-01 +4.633933E-01 +2.147333E-01 +4.672837E-01 +2.183540E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -224,14 +224,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.626328E-01 -2.140291E-01 -4.543120E-01 -2.063994E-01 -4.827759E-01 -2.330726E-01 -4.442622E-01 -1.973689E-01 +4.672837E-01 +2.183540E-01 +4.633933E-01 +2.147333E-01 +4.251073E-01 +1.807162E-01 +3.842922E-01 +1.476805E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -248,14 +248,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.442622E-01 -1.973689E-01 -4.827759E-01 -2.330726E-01 -4.630420E-01 -2.144079E-01 -3.886524E-01 -1.510507E-01 +3.842922E-01 +1.476805E-01 +4.251073E-01 +1.807162E-01 +4.045096E-01 +1.636280E-01 +3.192860E-01 +1.019436E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -272,14 +272,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.886524E-01 -1.510507E-01 -4.630420E-01 -2.144079E-01 -3.535870E-01 -1.250237E-01 -2.530312E-01 -6.402478E-02 +3.192860E-01 +1.019436E-01 +4.045096E-01 +1.636280E-01 +3.738326E-01 +1.397508E-01 +2.598153E-01 +6.750398E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -296,14 +296,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.530312E-01 -6.402478E-02 -3.535870E-01 -1.250237E-01 -2.465524E-01 -6.078808E-02 -1.197152E-01 -1.433173E-02 +2.598153E-01 +6.750398E-02 +3.738326E-01 +1.397508E-01 +2.453191E-01 +6.018146E-02 +1.098964E-01 +1.207721E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -320,12 +320,12 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -1.197152E-01 -1.433173E-02 -2.465524E-01 -6.078808E-02 -1.369631E-01 -1.875888E-02 +1.098964E-01 +1.207721E-02 +2.453191E-01 +6.018146E-02 +1.458094E-01 +2.126039E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -345,119 +345,119 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: -7.701233E-01 -5.930898E-01 -1.386250E-01 -1.921688E-02 -1.547307E+00 -2.394158E+00 -2.630277E-01 -6.918357E-02 -2.106373E+00 -4.436806E+00 -2.807880E-01 -7.884187E-02 -2.435849E+00 -5.933361E+00 -3.322060E-01 -1.103608E-01 -2.753634E+00 -7.582501E+00 -3.825922E-01 -1.463768E-01 -2.623852E+00 -6.884601E+00 -3.888710E-01 -1.512206E-01 -2.376886E+00 -5.649588E+00 -3.196217E-01 -1.021581E-01 -2.021856E+00 -4.087900E+00 -2.897881E-01 -8.397715E-02 -1.333190E+00 -1.777397E+00 -1.627110E-01 -2.647486E-02 -7.258527E-01 -5.268622E-01 -9.348666E-02 -8.739755E-03 +8.048428E-01 +6.477720E-01 +1.018934E-01 +1.038226E-02 +1.466886E+00 +2.151755E+00 +1.414681E-01 +2.001322E-02 +1.909238E+00 +3.645189E+00 +2.450211E-01 +6.003535E-02 +2.443130E+00 +5.968886E+00 +3.360056E-01 +1.128997E-01 +2.492602E+00 +6.213064E+00 +3.266277E-01 +1.066856E-01 +2.437262E+00 +5.940245E+00 +2.878100E-01 +8.283461E-02 +2.104091E+00 +4.427200E+00 +3.440457E-01 +1.183675E-01 +1.965900E+00 +3.864762E+00 +2.880615E-01 +8.297945E-02 +1.401955E+00 +1.965478E+00 +1.646479E-01 +2.710892E-02 +6.832689E-01 +4.668565E-01 +1.147413E-01 +1.316557E-02 cmfd indices 1.000000E+01 1.000000E+00 1.000000E+00 1.000000E+00 k cmfd -1.149077E+00 -1.156751E+00 -1.158648E+00 -1.159506E+00 -1.156567E+00 -1.160259E+00 -1.150345E+00 -1.149846E+00 -1.151606E+00 -1.164544E+00 -1.174648E+00 +1.181376E+00 +1.176656E+00 +1.161939E+00 +1.163552E+00 +1.163035E+00 +1.170382E+00 +1.160597E+00 +1.154301E+00 +1.159007E+00 +1.148290E+00 +1.157088E+00 cmfd entropy -3.216173E+00 -3.228717E+00 -3.220402E+00 -3.214352E+00 -3.215636E+00 -3.213599E+00 -3.212854E+00 -3.213131E+00 -3.213196E+00 -3.205474E+00 -3.202869E+00 +3.246419E+00 +3.246511E+00 +3.252247E+00 +3.240919E+00 +3.237600E+00 +3.233990E+00 +3.234226E+00 +3.229356E+00 +3.224272E+00 +3.225381E+00 +3.226778E+00 cmfd balance -3.08825E-03 -1.42345E-03 -1.21253E-03 -1.17694E-03 -1.05901E-03 -9.29611E-04 -1.35587E-03 -1.13579E-03 -1.14964E-03 -1.29313E-03 -1.46566E-03 +4.18486E-03 +1.72126E-03 +1.10899E-03 +1.88170E-03 +1.31646E-03 +1.34128E-03 +1.57944E-03 +2.11251E-03 +1.79912E-03 +1.86000E-03 +1.47765E-03 cmfd dominance ratio 5.524E-01 -5.614E-01 -5.522E-01 -5.487E-01 -5.482E-01 -5.446E-01 -5.437E-01 -5.429E-01 -5.407E-01 -5.380E-01 -5.377E-01 +5.597E-01 +5.622E-01 +5.544E-01 +5.541E-01 +5.519E-01 +5.532E-01 +5.550E-01 +5.484E-01 +5.497E-01 +5.500E-01 cmfd openmc source comparison -1.586045E-02 -6.953134E-03 -6.860419E-03 -6.198467E-03 -5.142854E-03 -4.373354E-03 -5.564831E-03 -4.184765E-03 -1.867780E-03 -2.734784E-03 -2.523985E-03 +1.905464E-03 +4.145126E-03 +2.465876E-03 +2.346755E-03 +1.848120E-03 +3.263822E-03 +3.641639E-03 +4.031509E-03 +4.999010E-03 +6.640746E-03 +5.691414E-03 cmfd source -4.241440E-02 -8.226026E-02 -1.180811E-01 -1.328433E-01 -1.412410E-01 -1.424902E-01 -1.269340E-01 -1.096490E-01 -6.953251E-02 -3.455422E-02 +4.951338E-02 +8.478025E-02 +1.083132E-01 +1.301432E-01 +1.341190E-01 +1.445825E-01 +1.255119E-01 +1.063303E-01 +7.830158E-02 +3.840469E-02 diff --git a/tests/regression_tests/cmfd_feed_ng/results_true.dat b/tests/regression_tests/cmfd_feed_ng/results_true.dat index 153238bfe..4ea1515f1 100644 --- a/tests/regression_tests/cmfd_feed_ng/results_true.dat +++ b/tests/regression_tests/cmfd_feed_ng/results_true.dat @@ -1,208 +1,208 @@ k-combined: -1.005987E+00 1.354263E-02 +1.008852E+00 9.028695E-03 tally 1: -1.140273E+02 -1.301245E+03 -1.147962E+02 -1.319049E+03 -1.151426E+02 -1.326442E+03 -1.149265E+02 -1.321518E+03 +1.151271E+02 +1.325871E+03 +1.143934E+02 +1.309051E+03 +1.142507E+02 +1.306616E+03 +1.140242E+02 +1.300786E+03 tally 2: -3.462748E+01 -7.542476E+01 -5.129219E+01 -1.658142E+02 -1.034704E+01 -6.730603E+00 -8.672967E+00 -4.715295E+00 -1.344669E+02 -1.132019E+03 -7.262519E+01 -3.300787E+02 -3.447358E+01 -7.459545E+01 -5.075836E+01 -1.619570E+02 -1.080516E+01 -7.366369E+00 -8.908065E+00 -4.991975E+00 -1.354224E+02 -1.146824E+03 -7.300078E+01 -3.332531E+02 -3.432298E+01 -7.388666E+01 -5.096378E+01 -1.627979E+02 -1.053664E+01 -7.029789E+00 -8.826624E+00 -4.904429E+00 -1.388389E+02 -1.207280E+03 -7.376623E+01 -3.403211E+02 -4.383841E+01 -1.943331E+02 -5.165881E+01 -1.675923E+02 -1.059646E+01 -7.048052E+00 -8.763673E+00 -4.823505E+00 -1.378179E+02 -1.188104E+03 -7.431708E+01 -3.453746E+02 +3.403617E+01 +7.260478E+01 +5.031678E+01 +1.588977E+02 +1.003700E+01 +6.373741E+00 +8.514575E+00 +4.571811E+00 +1.413036E+02 +1.264708E+03 +7.321799E+01 +3.353408E+02 +3.354839E+01 +7.052647E+01 +4.895930E+01 +1.501243E+02 +9.972495E+00 +6.271276E+00 +8.436263E+00 +4.481319E+00 +1.353506E+02 +1.146040E+03 +7.309382E+01 +3.341751E+02 +3.389861E+01 +7.205501E+01 +5.005946E+01 +1.571210E+02 +1.041650E+01 +6.810868E+00 +8.839753E+00 +4.897617E+00 +1.344145E+02 +1.130242E+03 +7.270373E+01 +3.307223E+02 +3.347928E+01 +7.040185E+01 +4.940585E+01 +1.535767E+02 +9.898649E+00 +6.175319E+00 +8.406032E+00 +4.442856E+00 +1.374544E+02 +1.182191E+03 +7.334301E+01 +3.365399E+02 tally 3: -4.858880E+01 -1.488705E+02 +4.755532E+01 +1.419592E+02 0.000000E+00 0.000000E+00 -8.148667E-03 -1.337050E-05 +1.628248E-02 +3.680742E-05 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -3.347376E+00 -7.045574E-01 -2.433484E+00 -3.727266E-01 +3.347160E+00 +7.104290E-01 +2.453669E+00 +3.797470E-01 0.000000E+00 0.000000E+00 -6.095478E+00 -2.332622E+00 +5.925795E+00 +2.220734E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.235421E-01 -1.205155E-03 -3.647699E-01 -8.953589E-03 +9.542527E-02 +1.118856E-03 +3.018759E-01 +6.371059E-03 0.000000E+00 0.000000E+00 -2.673965E+00 -4.517972E-01 +2.501316E+00 +3.938401E-01 0.000000E+00 0.000000E+00 -6.841105E+01 -2.929195E+02 -5.902473E-01 -2.307683E-02 -4.792291E+01 -1.444397E+02 +6.926265E+01 +3.001504E+02 +6.765221E-01 +2.991787E-02 +4.605523E+01 +1.328435E+02 0.000000E+00 0.000000E+00 -2.183275E-02 -8.061011E-05 +1.687782E-02 +3.921162E-05 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -3.435826E+00 -7.480244E-01 -2.450829E+00 -3.800327E-01 +3.481608E+00 +7.705602E-01 +2.439374E+00 +3.779705E-01 0.000000E+00 0.000000E+00 -6.331358E+00 -2.530492E+00 +5.855806E+00 +2.162361E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.012941E-01 -8.217580E-04 -2.981274E-01 -5.863186E-03 +1.016677E-01 +9.263706E-04 +3.264878E-01 +7.385168E-03 0.000000E+00 0.000000E+00 -2.535628E+00 -4.048310E-01 +2.519730E+00 +3.986182E-01 0.000000E+00 0.000000E+00 -6.912003E+01 -2.987684E+02 -5.984862E-01 -2.386115E-02 -4.822881E+01 -1.458309E+02 +6.920950E+01 +2.996184E+02 +5.985719E-01 +2.368062E-02 +4.730723E+01 +1.403550E+02 0.000000E+00 0.000000E+00 -1.525590E-02 -3.794082E-05 +6.800415E-03 +1.163614E-05 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -3.314494E+00 -6.944527E-01 -2.424209E+00 -3.691360E-01 +3.347607E+00 +7.085691E-01 +2.556997E+00 +4.109118E-01 0.000000E+00 0.000000E+00 -6.254897E+00 -2.474317E+00 +6.171063E+00 +2.391770E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.112542E-01 -1.051688E-03 -3.234880E-01 -7.156753E-03 +7.942016E-02 +5.628747E-04 +3.456912E-01 +7.940086E-03 0.000000E+00 0.000000E+00 -2.474142E+00 -3.837496E-01 +2.684459E+00 +4.546338E-01 0.000000E+00 0.000000E+00 -6.987095E+01 -3.053358E+02 -5.928782E-01 -2.368116E-02 -4.885415E+01 -1.499856E+02 +6.850588E+01 +2.936078E+02 +6.458806E-01 +2.672541E-02 +4.673301E+01 +1.374202E+02 0.000000E+00 0.000000E+00 -1.262416E-02 -2.486286E-05 +1.504681E-02 +4.202606E-05 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -3.426826E+00 -7.480396E-01 -2.487209E+00 -3.903882E-01 +3.139138E+00 +6.206027E-01 +2.341735E+00 +3.454035E-01 0.000000E+00 0.000000E+00 -6.127303E+00 -2.364605E+00 +5.923755E+00 +2.216341E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -9.439007E-02 -1.082564E-03 -2.963491E-01 -5.652952E-03 +7.030156E-02 +4.283974E-04 +3.247594E-01 +7.133772E-03 0.000000E+00 0.000000E+00 -2.620696E+00 -4.311792E-01 +2.559691E+00 +4.119674E-01 0.000000E+00 0.000000E+00 -7.030725E+01 -3.091241E+02 -5.986966E-01 -2.352487E-02 +6.938051E+01 +3.012078E+02 +5.159565E-01 +1.730381E-02 tally 4: 0.000000E+00 0.000000E+00 @@ -216,18 +216,18 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.028624E+00 -3.105990E+00 -2.154648E+00 -2.948865E-01 -2.714077E+01 -4.607926E+01 -7.035506E+00 -3.118549E+00 -2.085916E+00 -2.730884E-01 -2.750091E+01 -4.731304E+01 +7.028166E+00 +3.103666E+00 +2.028371E+00 +2.606104E-01 +2.715466E+01 +4.614452E+01 +6.981028E+00 +3.059096E+00 +2.032450E+00 +2.610410E-01 +2.734281E+01 +4.675062E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -240,18 +240,18 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.170567E+00 -3.240715E+00 -2.131758E+00 -2.862355E-01 -2.747702E+01 -4.722977E+01 -7.068817E+00 -3.139275E+00 -2.095865E+00 -2.762179E-01 -2.737835E+01 -4.688689E+01 +6.969559E+00 +3.054867E+00 +2.042871E+00 +2.624815E-01 +2.766332E+01 +4.787778E+01 +7.022610E+00 +3.098329E+00 +2.109973E+00 +2.824233E-01 +2.733826E+01 +4.676309E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -276,18 +276,18 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.035506E+00 -3.118549E+00 -2.085916E+00 -2.730884E-01 -2.750091E+01 -4.731304E+01 -7.028624E+00 -3.105990E+00 -2.154648E+00 -2.948865E-01 -2.714077E+01 -4.607926E+01 +6.981028E+00 +3.059096E+00 +2.032450E+00 +2.610410E-01 +2.734281E+01 +4.675062E+01 +7.028166E+00 +3.103666E+00 +2.028371E+00 +2.606104E-01 +2.715466E+01 +4.614452E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -312,18 +312,18 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.103896E+00 -3.171147E+00 -2.095666E+00 -2.756673E-01 -2.711842E+01 -4.600196E+01 -7.197270E+00 -3.255501E+00 -2.046179E+00 -2.630301E-01 -2.729901E+01 -4.662030E+01 +6.782152E+00 +2.885448E+00 +1.951138E+00 +2.400912E-01 +2.739652E+01 +4.697696E+01 +6.873220E+00 +2.965563E+00 +1.999066E+00 +2.521586E-01 +2.732700E+01 +4.670990E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -360,30 +360,30 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.240906E+00 -3.296285E+00 -2.130816E+00 -2.850713E-01 -2.761433E+01 -4.771548E+01 -7.126427E+00 -3.199209E+00 -2.177254E+00 -2.998765E-01 -2.754936E+01 -4.748447E+01 -7.068817E+00 -3.139275E+00 -2.095865E+00 -2.762179E-01 -2.737835E+01 -4.688689E+01 -7.170567E+00 -3.240715E+00 -2.131758E+00 -2.862355E-01 -2.747702E+01 -4.722977E+01 +6.933695E+00 +3.028826E+00 +2.080336E+00 +2.719620E-01 +2.726925E+01 +4.650782E+01 +6.836291E+00 +2.935998E+00 +2.124868E+00 +2.841370E-01 +2.709685E+01 +4.591604E+01 +7.022610E+00 +3.098329E+00 +2.109973E+00 +2.824233E-01 +2.733826E+01 +4.676309E+01 +6.969559E+00 +3.054867E+00 +2.042871E+00 +2.624815E-01 +2.766332E+01 +4.787778E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -420,18 +420,18 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.126427E+00 -3.199209E+00 -2.177254E+00 -2.998765E-01 -2.754936E+01 -4.748447E+01 -7.240906E+00 -3.296285E+00 -2.130816E+00 -2.850713E-01 -2.761433E+01 -4.771548E+01 +6.836291E+00 +2.935998E+00 +2.124868E+00 +2.841370E-01 +2.709685E+01 +4.591604E+01 +6.933695E+00 +3.028826E+00 +2.080336E+00 +2.719620E-01 +2.726925E+01 +4.650782E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -444,18 +444,18 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.197270E+00 -3.255501E+00 -2.046179E+00 -2.630301E-01 -2.729901E+01 -4.662030E+01 -7.103896E+00 -3.171147E+00 -2.095666E+00 -2.756673E-01 -2.711842E+01 -4.600196E+01 +6.873220E+00 +2.965563E+00 +1.999066E+00 +2.521586E-01 +2.732700E+01 +4.670990E+01 +6.782152E+00 +2.885448E+00 +1.951138E+00 +2.400912E-01 +2.739652E+01 +4.697696E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -493,124 +493,124 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: -4.859695E+01 -1.489217E+02 -8.528963E+00 -4.561881E+00 -7.144500E+01 -3.194467E+02 -1.120265E+01 -7.944038E+00 -4.009821E+00 -1.012575E+00 -3.235456E+01 -6.558658E+01 -4.794474E+01 -1.445671E+02 -8.782187E+00 -4.852477E+00 -7.195036E+01 -3.237389E+02 -1.075572E+01 -7.333822E+00 -4.084680E+00 -1.054714E+00 -3.267154E+01 -6.675266E+01 -4.824407E+01 -1.459220E+02 -8.679106E+00 -4.742342E+00 -7.266858E+01 -3.302641E+02 -1.094872E+01 -7.536318E+00 -3.935828E+00 -9.749543E-01 -3.319517E+01 -6.894791E+01 -4.886677E+01 -1.500624E+02 -8.614512E+00 -4.662618E+00 -7.321408E+01 -3.352172E+02 -1.095123E+01 -7.574359E+00 -3.885927E+00 -9.539315E-01 -3.334065E+01 -6.953215E+01 +4.757160E+01 +1.420561E+02 +8.379464E+00 +4.426892E+00 +7.205748E+01 +3.248178E+02 +1.047742E+01 +6.922945E+00 +3.879420E+00 +9.517577E-01 +3.297227E+01 +6.802001E+01 +4.607211E+01 +1.329402E+02 +8.295180E+00 +4.334618E+00 +7.205259E+01 +3.247324E+02 +1.059307E+01 +7.039382E+00 +3.783039E+00 +9.030658E-01 +3.288052E+01 +6.762048E+01 +4.731403E+01 +1.403940E+02 +8.728060E+00 +4.774750E+00 +7.152809E+01 +3.200993E+02 +1.074636E+01 +7.270116E+00 +4.007351E+00 +1.010562E+00 +3.249303E+01 +6.611829E+01 +4.674806E+01 +1.375015E+02 +8.265491E+00 +4.296947E+00 +7.226174E+01 +3.267127E+02 +1.079228E+01 +7.340408E+00 +3.843888E+00 +9.273339E-01 +3.300391E+01 +6.823122E+01 cmfd indices 2.000000E+00 2.000000E+00 1.000000E+00 3.000000E+00 k cmfd -1.026473E+00 -1.024183E+00 -1.023151E+00 -1.025047E+00 -1.019801E+00 -1.020492E+00 -1.015249E+00 -1.016714E+00 -1.016047E+00 -1.019687E+00 -1.020955E+00 +1.011190E+00 +1.010705E+00 +1.014132E+00 +1.015900E+00 +1.019132E+00 +1.022616E+00 +1.023007E+00 +1.022300E+00 +1.014692E+00 +1.007628E+00 +1.006204E+00 cmfd entropy -1.999640E+00 -1.999556E+00 -1.999484E+00 -1.999718E+00 -1.999697E+00 -1.999657E+00 -1.999883E+00 -1.999902E+00 -1.999977E+00 -1.999977E+00 -1.999906E+00 +1.999167E+00 +1.999076E+00 +1.998507E+00 +1.997924E+00 +1.997814E+00 +1.997752E+00 +1.997882E+00 +1.998074E+00 +1.998109E+00 +1.998301E+00 +1.998581E+00 cmfd balance -8.10090E-04 -1.28103E-03 -7.97200E-04 -5.82188E-04 -7.20670E-04 -7.31475E-04 -5.71904E-04 -6.14057E-04 -6.00142E-04 -5.47870E-04 -3.53604E-04 +9.30124E-04 +2.56632E-04 +3.62598E-04 +4.17543E-04 +5.25720E-04 +4.90208E-04 +3.61304E-04 +2.24090E-04 +1.86602E-04 +1.78395E-04 +6.42497E-05 cmfd dominance ratio -3.977E-03 -4.018E-03 -3.950E-03 -3.866E-03 -3.840E-03 -3.888E-03 -3.867E-03 -3.896E-03 -3.924E-03 -3.885E-03 -3.913E-03 +4.194E-03 +4.234E-03 +4.149E-03 +4.209E-03 +4.185E-03 +4.197E-03 +4.175E-03 +4.105E-03 +4.056E-03 +4.122E-03 +4.113E-03 cmfd openmc source comparison -4.787501E-05 -4.450525E-05 -2.532345E-05 -3.844307E-05 -4.821504E-05 -4.840760E-05 -3.739246E-05 -3.957960E-05 -4.521480E-05 -4.072007E-05 -2.532636E-05 +2.078995E-05 +2.415218E-05 +3.311536E-05 +3.598613E-05 +3.156455E-05 +2.737017E-05 +2.468500E-05 +2.514215E-05 +1.601626E-05 +1.424027E-05 +4.201148E-06 cmfd source -2.486236E-01 -2.531628E-01 -2.460219E-01 -2.521918E-01 +2.558585E-01 +2.597562E-01 +2.529866E-01 +2.313986E-01 0.000000E+00 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/cmfd_feed_rectlin/results_true.dat b/tests/regression_tests/cmfd_feed_rectlin/results_true.dat index 600b5d152..a98f3fbd3 100644 --- a/tests/regression_tests/cmfd_feed_rectlin/results_true.dat +++ b/tests/regression_tests/cmfd_feed_rectlin/results_true.dat @@ -1,149 +1,149 @@ k-combined: -1.160561E+00 1.029736E-02 +1.157362E+00 9.651846E-03 tally 1: -1.089904E+01 -1.193573E+01 -2.026534E+01 -4.113383E+01 -2.723584E+01 -7.440537E+01 -3.309956E+01 -1.101184E+02 -3.659327E+01 -1.341221E+02 -3.780158E+01 -1.430045E+02 -3.520883E+01 -1.241772E+02 -2.961801E+01 -8.784675E+01 -2.182029E+01 -4.781083E+01 -1.180347E+01 -1.399970E+01 +1.160989E+01 +1.351117E+01 +2.127132E+01 +4.540172E+01 +2.903242E+01 +8.450044E+01 +3.443549E+01 +1.188763E+02 +3.678332E+01 +1.355586E+02 +3.760088E+01 +1.418740E+02 +3.433077E+01 +1.181837E+02 +2.861986E+01 +8.231285E+01 +2.182277E+01 +4.792086E+01 +1.138713E+01 +1.304425E+01 tally 2: -8.794706E+00 -3.939413E+00 -6.131113E+00 -1.913116E+00 -3.265522E+01 -5.364042E+01 -2.304238E+01 -2.672742E+01 -2.250225E+01 -2.541491E+01 -1.601668E+01 -1.288405E+01 -5.525355E+01 -1.531915E+02 -3.929637E+01 -7.748545E+01 -3.222711E+01 -5.216630E+01 -2.285375E+01 -2.623641E+01 -7.051908E+01 -2.495413E+02 -5.010064E+01 -1.259701E+02 -3.728726E+01 -6.974440E+01 -2.652872E+01 -3.530919E+01 -3.747306E+01 -7.058235E+01 -2.681415E+01 -3.613314E+01 -7.296802E+01 -2.669214E+02 -5.202502E+01 -1.356733E+02 -3.333947E+01 -5.579355E+01 -2.361733E+01 -2.800800E+01 -5.785916E+01 -1.680561E+02 -4.093282E+01 -8.410711E+01 -2.377151E+01 -2.842464E+01 -1.681789E+01 -1.423646E+01 -3.422028E+01 -5.880493E+01 -2.415199E+01 -2.930240E+01 -8.890608E+00 -3.986356E+00 -6.140159E+00 -1.897764E+00 +8.861425E+00 +3.953963E+00 +6.090757E+00 +1.866235E+00 +3.309260E+01 +5.493482E+01 +2.330765E+01 +2.725350E+01 +2.295343E+01 +2.647375E+01 +1.629166E+01 +1.334081E+01 +5.714234E+01 +1.640293E+02 +4.054051E+01 +8.261123E+01 +3.331786E+01 +5.565082E+01 +2.366345E+01 +2.807637E+01 +7.034800E+01 +2.485209E+02 +5.001286E+01 +1.256087E+02 +3.651223E+01 +6.686058E+01 +2.606851E+01 +3.408881E+01 +3.729833E+01 +6.997492E+01 +2.657970E+01 +3.553107E+01 +7.212382E+01 +2.611253E+02 +5.124647E+01 +1.318756E+02 +3.304529E+01 +5.486643E+01 +2.347504E+01 +2.771353E+01 +5.711252E+01 +1.640619E+02 +4.060288E+01 +8.298231E+01 +2.384078E+01 +2.855909E+01 +1.684046E+01 +1.426180E+01 +3.329487E+01 +5.573544E+01 +2.349871E+01 +2.776487E+01 +8.676886E+00 +3.814132E+00 +5.980976E+00 +1.815143E+00 tally 3: -5.925339E+00 -1.788596E+00 -3.912632E-01 -8.061838E-03 -2.215544E+01 -2.471404E+01 -1.465191E+00 -1.092622E-01 -1.542988E+01 -1.195626E+01 -1.022876E+00 -5.356825E-02 -3.792029E+01 -7.218149E+01 -2.370476E+00 -2.839465E-01 -2.200154E+01 -2.432126E+01 -1.360836E+00 -9.402424E-02 -4.824980E+01 -1.168447E+02 -3.124366E+00 -4.907460E-01 -2.557420E+01 -3.282066E+01 -1.725855E+00 -1.519830E-01 -2.577963E+01 -3.341077E+01 -1.654042E+00 -1.386845E-01 -5.008220E+01 -1.257610E+02 -3.223857E+00 -5.237360E-01 -2.273380E+01 -2.595325E+01 -1.438369E+00 -1.050840E-01 -3.938822E+01 -7.789691E+01 -2.648324E+00 -3.559703E-01 -1.623604E+01 -1.327214E+01 -1.058882E+00 -5.680630E-02 -2.325730E+01 -2.717892E+01 -1.584276E+00 -1.275868E-01 -5.937929E+00 -1.774847E+00 -3.866918E-01 -7.994353E-03 +5.847135E+00 +1.719612E+00 +3.960040E-01 +8.297721E-03 +2.245534E+01 +2.530222E+01 +1.468678E+00 +1.094031E-01 +1.571194E+01 +1.240597E+01 +1.004169E+00 +5.156464E-02 +3.901605E+01 +7.652715E+01 +2.648696E+00 +3.571840E-01 +2.275978E+01 +2.597555E+01 +1.456067E+00 +1.075035E-01 +4.821184E+01 +1.167725E+02 +3.105774E+00 +4.859873E-01 +2.519281E+01 +3.183845E+01 +1.595498E+00 +1.292133E-01 +2.560583E+01 +3.297409E+01 +1.673871E+00 +1.429651E-01 +4.930025E+01 +1.220909E+02 +3.206604E+00 +5.220919E-01 +2.255825E+01 +2.560134E+01 +1.422870E+00 +1.027151E-01 +3.910818E+01 +7.698933E+01 +2.568903E+00 +3.333385E-01 +1.620292E+01 +1.321173E+01 +1.068678E+00 +5.798793E-02 +2.264343E+01 +2.578648E+01 +1.503553E+00 +1.158411E-01 +5.751110E+00 +1.676910E+00 +3.450582E-01 +6.411784E-03 tally 4: -3.063235E+00 -4.714106E-01 +3.051764E+00 +4.671879E-01 0.000000E+00 0.000000E+00 -1.425705E+00 -1.043616E-01 -4.355515E+00 -9.538346E-01 +1.407008E+00 +1.004485E-01 +4.354708E+00 +9.506434E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -160,14 +160,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.355515E+00 -9.538346E-01 -1.425705E+00 -1.043616E-01 -3.859174E+00 -7.519499E-01 -6.350310E+00 -2.024214E+00 +4.354708E+00 +9.506434E-01 +1.407008E+00 +1.004485E-01 +3.852730E+00 +7.498016E-01 +6.382605E+00 +2.043123E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -184,14 +184,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -6.350310E+00 -2.024214E+00 -3.859174E+00 -7.519499E-01 -4.993073E+00 -1.258264E+00 -7.194275E+00 -2.596886E+00 +6.382605E+00 +2.043123E+00 +3.852730E+00 +7.498016E-01 +5.061607E+00 +1.288306E+00 +7.281209E+00 +2.659444E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -208,14 +208,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.194275E+00 -2.596886E+00 -4.993073E+00 -1.258264E+00 -6.786617E+00 -2.312259E+00 -8.306978E+00 -3.459668E+00 +7.281209E+00 +2.659444E+00 +5.061607E+00 +1.288306E+00 +7.096602E+00 +2.527474E+00 +8.632232E+00 +3.736665E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -232,14 +232,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.306978E+00 -3.459668E+00 -6.786617E+00 -2.312259E+00 -7.603410E+00 -2.905228E+00 -8.791222E+00 -3.882935E+00 +8.632232E+00 +3.736665E+00 +7.096602E+00 +2.527474E+00 +7.759456E+00 +3.019026E+00 +8.968687E+00 +4.037738E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -256,14 +256,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.791222E+00 -3.882935E+00 -7.603410E+00 -2.905228E+00 -8.867113E+00 -3.938503E+00 -9.302808E+00 -4.340042E+00 +8.968687E+00 +4.037738E+00 +7.759456E+00 +3.019026E+00 +8.749025E+00 +3.839161E+00 +9.126289E+00 +4.176440E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -280,14 +280,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.302808E+00 -4.340042E+00 -8.867113E+00 -3.938503E+00 -9.270113E+00 -4.306513E+00 -9.263471E+00 -4.302184E+00 +9.126289E+00 +4.176440E+00 +8.749025E+00 +3.839161E+00 +9.259277E+00 +4.304020E+00 +9.165726E+00 +4.216173E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -304,14 +304,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.263471E+00 -4.302184E+00 -9.270113E+00 -4.306513E+00 -9.348712E+00 -4.388570E+00 -8.977713E+00 -4.047349E+00 +9.165726E+00 +4.216173E+00 +9.259277E+00 +4.304020E+00 +9.433925E+00 +4.473551E+00 +8.910566E+00 +3.991458E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -328,14 +328,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.977713E+00 -4.047349E+00 -9.348712E+00 -4.388570E+00 -9.234380E+00 -4.280666E+00 -8.036978E+00 -3.239853E+00 +8.910566E+00 +3.991458E+00 +9.433925E+00 +4.473551E+00 +9.099397E+00 +4.154062E+00 +7.770126E+00 +3.029928E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -352,14 +352,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.036978E+00 -3.239853E+00 -9.234380E+00 -4.280666E+00 -8.713633E+00 -3.808850E+00 -7.160878E+00 -2.572915E+00 +7.770126E+00 +3.029928E+00 +9.099397E+00 +4.154062E+00 +8.575842E+00 +3.694998E+00 +6.934243E+00 +2.418570E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -376,14 +376,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.160878E+00 -2.572915E+00 -8.713633E+00 -3.808850E+00 -7.378538E+00 -2.732122E+00 -5.145728E+00 -1.329190E+00 +6.934243E+00 +2.418570E+00 +8.575842E+00 +3.694998E+00 +7.437526E+00 +2.780629E+00 +5.136923E+00 +1.331553E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -400,14 +400,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.145728E+00 -1.329190E+00 -7.378538E+00 -2.732122E+00 -6.660125E+00 -2.228506E+00 -4.087925E+00 -8.435381E-01 +5.136923E+00 +1.331553E+00 +7.437526E+00 +2.780629E+00 +6.648582E+00 +2.216687E+00 +4.050691E+00 +8.279789E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -424,14 +424,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.087925E+00 -8.435381E-01 -6.660125E+00 -2.228506E+00 -4.466295E+00 -1.002320E+00 -1.468481E+00 -1.099604E-01 +4.050691E+00 +8.279789E-01 +6.648582E+00 +2.216687E+00 +4.390906E+00 +9.686686E-01 +1.391624E+00 +9.861955E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -448,12 +448,12 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -1.468481E+00 -1.099604E-01 -4.466295E+00 -1.002320E+00 -3.139355E+00 -4.955456E-01 +1.391624E+00 +9.861955E-02 +4.390906E+00 +9.686686E-01 +3.113477E+00 +4.874296E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -473,164 +473,164 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: -5.925339E+00 -1.788596E+00 -8.954773E-01 -4.217679E-02 -2.215054E+01 -2.470273E+01 -2.944747E+00 -4.443186E-01 -1.542658E+01 -1.195085E+01 -1.950262E+00 -1.946340E-01 -3.791137E+01 -7.214779E+01 -4.955741E+00 -1.254830E+00 -2.200054E+01 -2.431894E+01 -3.031040E+00 -4.685971E-01 -4.823946E+01 -1.167941E+02 -6.226321E+00 -1.956308E+00 -2.556930E+01 -3.280828E+01 -3.582546E+00 -6.505962E-01 -2.577249E+01 -3.339204E+01 -3.316825E+00 -5.676842E-01 -5.007249E+01 -1.257124E+02 -6.462364E+00 -2.120157E+00 -2.273285E+01 -2.595106E+01 -2.960964E+00 -4.496277E-01 -3.937362E+01 -7.783849E+01 -5.339336E+00 -1.449257E+00 -1.623315E+01 -1.326746E+01 -2.289661E+00 -2.698618E-01 -2.325250E+01 -2.716827E+01 -3.253010E+00 -5.413837E-01 -5.937929E+00 -1.774847E+00 -9.208589E-01 -4.421403E-02 +5.846103E+00 +1.718959E+00 +8.952028E-01 +4.184063E-02 +2.245226E+01 +2.529524E+01 +3.092645E+00 +4.848878E-01 +1.571095E+01 +1.240426E+01 +2.178244E+00 +2.438479E-01 +3.900638E+01 +7.648853E+01 +5.265574E+00 +1.401505E+00 +2.275895E+01 +2.597348E+01 +3.067909E+00 +4.810969E-01 +4.820213E+01 +1.167232E+02 +6.403602E+00 +2.070034E+00 +2.519091E+01 +3.183360E+01 +3.463531E+00 +6.097568E-01 +2.560388E+01 +3.296889E+01 +3.456252E+00 +6.101655E-01 +4.929539E+01 +1.220666E+02 +6.629094E+00 +2.223366E+00 +2.255498E+01 +2.559363E+01 +2.833426E+00 +4.150907E-01 +3.909813E+01 +7.694976E+01 +5.582222E+00 +1.584757E+00 +1.620082E+01 +1.320814E+01 +2.282196E+00 +2.703156E-01 +2.263498E+01 +2.576758E+01 +3.162736E+00 +5.145038E-01 +5.750110E+00 +1.676357E+00 +9.181679E-01 +4.562885E-02 cmfd indices 1.400000E+01 1.000000E+00 1.000000E+00 1.000000E+00 k cmfd -1.125528E+00 -1.145509E+00 -1.158948E+00 -1.171983E+00 -1.180649E+00 -1.184072E+00 -1.188112E+00 -1.183095E+00 -1.182269E+00 -1.175467E+00 -1.175184E+00 -1.172637E+00 -1.171593E+00 -1.175439E+00 -1.174650E+00 -1.176474E+00 +1.166740E+00 +1.184008E+00 +1.166534E+00 +1.155559E+00 +1.164960E+00 +1.163229E+00 +1.165897E+00 +1.170104E+00 +1.170207E+00 +1.168091E+00 +1.170940E+00 +1.174589E+00 +1.174609E+00 +1.171505E+00 +1.174456E+00 +1.178370E+00 cmfd entropy -3.607059E+00 -3.604890E+00 -3.601329E+00 -3.597776E+00 -3.597360E+00 -3.597387E+00 -3.595379E+00 -3.596995E+00 -3.600901E+00 -3.601832E+00 -3.601426E+00 -3.604521E+00 -3.602848E+00 -3.603875E+00 -3.605213E+00 -3.606699E+00 +3.594757E+00 +3.587018E+00 +3.590385E+00 +3.595101E+00 +3.592151E+00 +3.600294E+00 +3.602102E+00 +3.604941E+00 +3.605897E+00 +3.604880E+00 +3.601658E+00 +3.602551E+00 +3.600160E+00 +3.604540E+00 +3.604094E+00 +3.602509E+00 cmfd balance -4.46212E-03 -4.66648E-03 -5.04274E-03 -5.21553E-03 -3.92498E-03 -2.97185E-03 -2.79785E-03 -2.66951E-03 -2.17472E-03 -1.98009E-03 -1.77035E-03 -1.51281E-03 -1.52807E-03 -1.33341E-03 -1.18155E-03 -1.07752E-03 +5.52960E-03 +5.42154E-03 +3.62152E-03 +2.92850E-03 +4.08642E-03 +2.07444E-03 +2.03704E-03 +2.06886E-03 +2.09646E-03 +1.94256E-03 +2.02728E-03 +1.89830E-03 +1.83910E-03 +1.48140E-03 +1.47034E-03 +1.64452E-03 cmfd dominance ratio -6.136E-01 -6.127E-01 -6.137E-01 -6.102E-01 -6.067E-01 -6.061E-01 -6.031E-01 6.046E-01 -6.071E-01 -6.089E-01 -6.073E-01 -6.080E-01 -6.080E-01 +6.015E-01 +6.059E-01 +6.060E-01 +6.061E-01 +6.109E-01 +6.110E-01 +6.108E-01 +6.120E-01 +6.124E-01 +6.109E-01 6.090E-01 -6.092E-01 -6.094E-01 +6.116E-01 +6.137E-01 +6.117E-01 +6.131E-01 cmfd openmc source comparison -1.043027E-02 -1.278226E-02 -1.184867E-02 -1.017186E-02 -1.099696E-02 -7.955341E-03 -8.360344E-03 -6.875508E-03 -4.824018E-03 -4.915363E-03 -5.371647E-03 -4.593100E-03 -4.894955E-03 -4.928253E-03 -4.292171E-03 -4.018545E-03 +1.035187E-02 +9.394886E-03 +6.879487E-03 +7.236029E-03 +6.543528E-03 +3.600620E-03 +2.859638E-03 +2.230047E-03 +2.180643E-03 +1.638534E-03 +1.764349E-03 +1.621487E-03 +1.221762E-03 +1.626297E-03 +1.951813E-03 +9.584126E-04 cmfd source -1.600876E-02 -6.000305E-02 -4.248071E-02 -9.935789E-02 -5.768092E-02 -1.338593E-01 -7.417398E-02 -7.102984E-02 -1.382563E-01 -6.181889E-02 -1.142473E-01 -4.571447E-02 -6.864655E-02 -1.672206E-02 +1.677059E-02 +6.229453E-02 +4.278394E-02 +1.134852E-01 +6.231020E-02 +1.327286E-01 +6.808362E-02 +7.130954E-02 +1.362127E-01 +6.048013E-02 +1.094460E-01 +4.546687E-02 +6.403310E-02 +1.459510E-02 diff --git a/tests/regression_tests/cmfd_feed_ref_d/results_true.dat b/tests/regression_tests/cmfd_feed_ref_d/results_true.dat index 9cc26b8cf..34cde1a46 100644 --- a/tests/regression_tests/cmfd_feed_ref_d/results_true.dat +++ b/tests/regression_tests/cmfd_feed_ref_d/results_true.dat @@ -1,117 +1,117 @@ k-combined: -1.167869E+00 7.492916E-03 +1.162249E+00 5.812620E-03 tally 1: -1.146821E+01 -1.318787E+01 -2.161476E+01 -4.685066E+01 -2.951084E+01 -8.733116E+01 -3.521523E+01 -1.242762E+02 -3.774181E+01 -1.426460E+02 -3.727924E+01 -1.391162E+02 -3.377236E+01 -1.143877E+02 -2.904590E+01 -8.453427E+01 -2.090941E+01 -4.384824E+01 -1.078680E+01 -1.168172E+01 +1.153831E+01 +1.338142E+01 +2.155552E+01 +4.659071E+01 +2.813997E+01 +7.941672E+01 +3.270996E+01 +1.073664E+02 +3.639852E+01 +1.329148E+02 +3.729637E+01 +1.393474E+02 +3.443129E+01 +1.186461E+02 +2.832690E+01 +8.040998E+01 +2.177527E+01 +4.771147E+01 +1.146822E+01 +1.328252E+01 tally 2: -1.136805E+00 -1.292326E+00 -7.987282E-01 -6.379667E-01 -2.266961E+00 -5.139112E+00 -1.613498E+00 -2.603376E+00 -3.046379E+00 -9.280427E+00 -2.182480E+00 -4.763219E+00 -3.568101E+00 -1.273134E+01 -2.532478E+00 -6.413444E+00 -3.989532E+00 -1.591637E+01 -2.848319E+00 -8.112921E+00 -3.853139E+00 -1.484668E+01 -2.718497E+00 -7.390223E+00 -3.478134E+00 -1.209742E+01 -2.467279E+00 -6.087465E+00 -2.952214E+00 -8.715569E+00 -2.103257E+00 -4.423688E+00 -1.917446E+00 -3.676599E+00 -1.378361E+00 -1.899878E+00 -1.048230E+00 -1.098785E+00 -7.511876E-01 -5.642828E-01 +1.024353E+00 +1.049299E+00 +6.991057E-01 +4.887487E-01 +2.200432E+00 +4.841901E+00 +1.561655E+00 +2.438768E+00 +2.910400E+00 +8.470426E+00 +2.095155E+00 +4.389674E+00 +3.466006E+00 +1.201320E+01 +2.480456E+00 +6.152662E+00 +3.711781E+00 +1.377732E+01 +2.646019E+00 +7.001418E+00 +3.953648E+00 +1.563133E+01 +2.832759E+00 +8.024524E+00 +3.597870E+00 +1.294467E+01 +2.555396E+00 +6.530048E+00 +2.860871E+00 +8.184585E+00 +2.032282E+00 +4.130169E+00 +2.006740E+00 +4.027007E+00 +1.408150E+00 +1.982886E+00 +1.035163E+00 +1.071562E+00 +7.084068E-01 +5.018402E-01 tally 3: -7.701212E-01 -5.930866E-01 -4.481580E-02 -2.008456E-03 -1.547321E+00 -2.394203E+00 -1.226538E-01 -1.504395E-02 -2.106393E+00 -4.436893E+00 -1.450617E-01 -2.104289E-02 -2.437675E+00 -5.942260E+00 -1.521379E-01 -2.314593E-02 -2.754657E+00 -7.588135E+00 -1.745458E-01 -3.046622E-02 -2.623856E+00 -6.884619E+00 -1.851600E-01 -3.428423E-02 -2.376884E+00 -5.649579E+00 -1.615728E-01 -2.610576E-02 -2.021851E+00 -4.087882E+00 -1.533172E-01 -2.350617E-02 -1.333182E+00 -1.777374E+00 -7.076179E-02 -5.007231E-03 -7.258458E-01 -5.268521E-01 -3.656026E-02 -1.336653E-03 +6.713566E-01 +4.507196E-01 +5.581718E-02 +3.115557E-03 +1.508976E+00 +2.277009E+00 +1.139601E-01 +1.298690E-02 +2.035529E+00 +4.143377E+00 +1.221001E-01 +1.490843E-02 +2.385217E+00 +5.689262E+00 +1.500087E-01 +2.250260E-02 +2.546286E+00 +6.483574E+00 +1.546601E-01 +2.391975E-02 +2.726427E+00 +7.433407E+00 +1.686144E-01 +2.843081E-02 +2.466613E+00 +6.084179E+00 +1.558230E-01 +2.428079E-02 +1.951251E+00 +3.807379E+00 +1.197744E-01 +1.434590E-02 +1.347903E+00 +1.816842E+00 +9.419149E-02 +8.872037E-03 +6.840490E-01 +4.679231E-01 +5.000289E-02 +2.500289E-03 tally 4: -1.667426E-01 -2.780308E-02 +1.561665E-01 +2.438798E-02 0.000000E+00 0.000000E+00 -1.292556E-01 -1.670700E-02 -2.813401E-01 -7.915227E-02 +1.307011E-01 +1.708276E-02 +2.703168E-01 +7.307115E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -128,14 +128,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.813401E-01 -7.915227E-02 -1.292556E-01 -1.670700E-02 -2.670582E-01 -7.132006E-02 -4.055365E-01 -1.644599E-01 +2.703168E-01 +7.307115E-02 +1.307011E-01 +1.708276E-02 +2.637619E-01 +6.957033E-02 +3.685390E-01 +1.358210E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -152,14 +152,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.055365E-01 -1.644599E-01 -2.670582E-01 -7.132006E-02 -3.848164E-01 -1.480837E-01 -4.809472E-01 -2.313102E-01 +3.685390E-01 +1.358210E-01 +2.637619E-01 +6.957033E-02 +3.887017E-01 +1.510890E-01 +4.439407E-01 +1.970834E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -176,14 +176,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.809472E-01 -2.313102E-01 -3.848164E-01 -1.480837E-01 -4.543959E-01 -2.064756E-01 -5.106174E-01 -2.607301E-01 +4.439407E-01 +1.970834E-01 +3.887017E-01 +1.510890E-01 +4.456116E-01 +1.985697E-01 +4.737035E-01 +2.243950E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -200,14 +200,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.106174E-01 -2.607301E-01 -4.543959E-01 -2.064756E-01 -4.543155E-01 -2.064026E-01 -4.626331E-01 -2.140294E-01 +4.737035E-01 +2.243950E-01 +4.456116E-01 +1.985697E-01 +4.760577E-01 +2.266309E-01 +4.703245E-01 +2.212052E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -224,14 +224,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.626331E-01 -2.140294E-01 -4.543155E-01 -2.064026E-01 -4.827763E-01 -2.330729E-01 -4.442611E-01 -1.973679E-01 +4.703245E-01 +2.212052E-01 +4.760577E-01 +2.266309E-01 +4.878056E-01 +2.379543E-01 +4.373120E-01 +1.912418E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -248,14 +248,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.442611E-01 -1.973679E-01 -4.827763E-01 -2.330729E-01 -4.630415E-01 -2.144074E-01 -3.886521E-01 -1.510505E-01 +4.373120E-01 +1.912418E-01 +4.878056E-01 +2.379543E-01 +4.262194E-01 +1.816630E-01 +3.334152E-01 +1.111657E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -272,14 +272,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.886521E-01 -1.510505E-01 -4.630415E-01 -2.144074E-01 -3.535862E-01 -1.250232E-01 -2.530293E-01 -6.402384E-02 +3.334152E-01 +1.111657E-01 +4.262194E-01 +1.816630E-01 +3.560156E-01 +1.267471E-01 +2.409954E-01 +5.807879E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -296,14 +296,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.530293E-01 -6.402384E-02 -3.535862E-01 -1.250232E-01 -2.465508E-01 -6.078730E-02 -1.197139E-01 -1.433141E-02 +2.409954E-01 +5.807879E-02 +3.560156E-01 +1.267471E-01 +2.646501E-01 +7.003965E-02 +1.327244E-01 +1.761576E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -320,12 +320,12 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -1.197139E-01 -1.433141E-02 -2.465508E-01 -6.078730E-02 -1.369614E-01 -1.875841E-02 +1.327244E-01 +1.761576E-02 +2.646501E-01 +7.003965E-02 +1.480567E-01 +2.192079E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -345,119 +345,119 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: -7.701212E-01 -5.930866E-01 -1.386254E-01 -1.921700E-02 -1.547321E+00 -2.394203E+00 -2.630318E-01 -6.918571E-02 -2.106393E+00 -4.436893E+00 -2.807911E-01 -7.884363E-02 -2.435870E+00 -5.933464E+00 -3.322093E-01 -1.103630E-01 -2.753652E+00 -7.582597E+00 -3.825961E-01 -1.463797E-01 -2.623856E+00 -6.884619E+00 -3.888719E-01 -1.512213E-01 -2.376884E+00 -5.649579E+00 -3.196211E-01 -1.021576E-01 -2.021851E+00 -4.087882E+00 -2.897873E-01 -8.397667E-02 -1.333182E+00 -1.777374E+00 -1.627096E-01 -2.647441E-02 -7.258458E-01 -5.268521E-01 -9.348575E-02 -8.739586E-03 +6.713566E-01 +4.507196E-01 +9.805793E-02 +9.615358E-03 +1.508976E+00 +2.277009E+00 +1.968348E-01 +3.874394E-02 +2.032573E+00 +4.131353E+00 +2.120922E-01 +4.498309E-02 +2.385217E+00 +5.689262E+00 +2.863031E-01 +8.196946E-02 +2.545200E+00 +6.478041E+00 +3.278920E-01 +1.075131E-01 +2.726427E+00 +7.433407E+00 +3.770758E-01 +1.421861E-01 +2.466613E+00 +6.084179E+00 +3.593230E-01 +1.291130E-01 +1.951251E+00 +3.807379E+00 +2.474112E-01 +6.121229E-02 +1.347903E+00 +1.816842E+00 +2.127109E-01 +4.524594E-02 +6.823620E-01 +4.656179E-01 +1.249863E-01 +1.562159E-02 cmfd indices 1.000000E+01 1.000000E+00 1.000000E+00 1.000000E+00 k cmfd -1.149087E+00 -1.156777E+00 -1.158641E+00 -1.159507E+00 -1.156564E+00 -1.160257E+00 -1.150344E+00 -1.149854E+00 -1.151616E+00 -1.164575E+00 -1.174683E+00 +1.181365E+00 +1.176693E+00 +1.161946E+00 +1.163565E+00 +1.163043E+00 +1.169908E+00 +1.149155E+00 +1.142379E+00 +1.152957E+00 +1.137602E+00 +1.141883E+00 cmfd entropy -3.216202E+00 -3.228703E+00 -3.220414E+00 -3.214361E+00 -3.215642E+00 -3.213607E+00 -3.212862E+00 -3.213128E+00 -3.213189E+00 -3.205465E+00 -3.202859E+00 +3.246422E+00 +3.246496E+00 +3.252238E+00 +3.240920E+00 +3.237606E+00 +3.234301E+00 +3.234103E+00 +3.229918E+00 +3.226983E+00 +3.221321E+00 +3.223622E+00 cmfd balance -3.08825E-03 -1.42554E-03 -1.21448E-03 -1.17859E-03 -1.06034E-03 -9.30949E-04 -1.35713E-03 -1.13694E-03 -1.14938E-03 -1.29296E-03 -1.46518E-03 +4.18486E-03 +1.72126E-03 +1.10906E-03 +1.88158E-03 +1.31626E-03 +1.30818E-03 +1.77315E-03 +2.16148E-03 +1.67789E-03 +2.31333E-03 +1.94932E-03 cmfd dominance ratio -5.503E-01 -5.596E-01 5.505E-01 -5.471E-01 -5.468E-01 -5.427E-01 -5.421E-01 -5.412E-01 -5.389E-01 -5.371E-01 -5.329E-01 +5.580E-01 +5.610E-01 +5.526E-01 +5.519E-01 +5.499E-01 +5.504E-01 +5.504E-01 +5.475E-01 +5.465E-01 +5.477E-01 cmfd openmc source comparison -1.571006E-02 -6.945629E-03 -6.838511E-03 -6.183655E-03 -5.138825E-03 -4.362701E-03 -5.558586E-03 -4.188314E-03 -1.837101E-03 -2.737321E-03 -2.529244E-03 +1.902234E-03 +4.110960E-03 +2.452031E-03 +2.337951E-03 +1.838979E-03 +3.138637E-03 +2.684401E-03 +2.912891E-03 +2.823494E-03 +6.391584E-03 +5.904139E-03 cmfd source -4.240947E-02 -8.226746E-02 -1.180848E-01 -1.328470E-01 -1.412449E-01 -1.424870E-01 -1.269297E-01 -1.096476E-01 -6.953001E-02 -3.455212E-02 +4.488002E-02 +8.895136E-02 +1.085930E-01 +1.229651E-01 +1.330479E-01 +1.497140E-01 +1.309102E-01 +1.028556E-01 +7.738878E-02 +4.069397E-02 diff --git a/tests/regression_tests/cmfd_feed_rolling_window/results_true.dat b/tests/regression_tests/cmfd_feed_rolling_window/results_true.dat index 5ff4a132f..2e31b35ba 100644 --- a/tests/regression_tests/cmfd_feed_rolling_window/results_true.dat +++ b/tests/regression_tests/cmfd_feed_rolling_window/results_true.dat @@ -1,117 +1,117 @@ k-combined: -1.173626E+00 1.098719E-02 +1.158333E+00 1.402684E-02 tally 1: -1.101892E+01 -1.218768E+01 -2.036233E+01 -4.152577E+01 -2.937587E+01 -8.637268E+01 -3.502389E+01 -1.231700E+02 -3.804803E+01 -1.453948E+02 -3.822561E+01 -1.465677E+02 -3.456290E+01 -1.198651E+02 -2.904088E+01 -8.470264E+01 -2.111529E+01 -4.463713E+01 -1.147633E+01 -1.326012E+01 +1.169478E+01 +1.373162E+01 +2.192038E+01 +4.844559E+01 +2.913292E+01 +8.542569E+01 +3.446069E+01 +1.201782E+02 +3.624088E+01 +1.320213E+02 +3.569791E+01 +1.278170E+02 +3.340601E+01 +1.119165E+02 +2.908648E+01 +8.514603E+01 +2.175458E+01 +4.767916E+01 +1.171268E+01 +1.378033E+01 tally 2: -1.010478E+00 -1.021066E+00 -6.902031E-01 -4.763804E-01 -1.899891E+00 -3.609584E+00 -1.322615E+00 -1.749312E+00 -2.756419E+00 -7.597845E+00 -1.955934E+00 -3.825676E+00 -3.818740E+00 -1.458278E+01 -2.704746E+00 -7.315652E+00 -3.920857E+00 -1.537312E+01 -2.843144E+00 -8.083470E+00 -3.835060E+00 -1.470768E+01 -2.728705E+00 -7.445831E+00 -3.510590E+00 -1.232424E+01 -2.497237E+00 -6.236191E+00 -2.717388E+00 -7.384198E+00 -1.903638E+00 -3.623837E+00 -2.207863E+00 -4.874659E+00 -1.563588E+00 -2.444808E+00 -1.289027E+00 -1.661591E+00 -9.022714E-01 -8.140937E-01 +1.132414E+00 +1.282361E+00 +7.822980E-01 +6.119901E-01 +2.124428E+00 +4.513196E+00 +1.490832E+00 +2.222581E+00 +3.158472E+00 +9.975946E+00 +2.221665E+00 +4.935795E+00 +3.994786E+00 +1.595831E+01 +2.828109E+00 +7.998199E+00 +3.491035E+00 +1.218732E+01 +2.461223E+00 +6.057617E+00 +3.461784E+00 +1.198395E+01 +2.473337E+00 +6.117398E+00 +3.027132E+00 +9.163527E+00 +2.150455E+00 +4.624458E+00 +2.471217E+00 +6.106911E+00 +1.737168E+00 +3.017752E+00 +1.880969E+00 +3.538044E+00 +1.316574E+00 +1.733367E+00 +1.233103E+00 +1.520543E+00 +8.543318E-01 +7.298828E-01 tally 3: -6.593197E-01 -4.347024E-01 -5.216387E-02 -2.721069E-03 -1.266446E+00 -1.603885E+00 -8.298797E-02 -6.887003E-03 -1.888709E+00 -3.567222E+00 -1.398940E-01 -1.957033E-02 -2.616078E+00 -6.843867E+00 -1.588627E-01 -2.523735E-02 -2.733300E+00 -7.470927E+00 -1.944290E-01 -3.780262E-02 -2.643656E+00 -6.988917E+00 -1.612338E-01 -2.599633E-02 -2.410643E+00 -5.811199E+00 -1.754603E-01 -3.078631E-02 -1.838012E+00 -3.378288E+00 -1.126265E-01 -1.268473E-02 -1.500033E+00 -2.250100E+00 -1.102554E-01 -1.215626E-02 -8.750096E-01 -7.656418E-01 -6.757592E-02 -4.566505E-03 +7.540113E-01 +5.685330E-01 +6.367610E-02 +4.054646E-03 +1.436984E+00 +2.064922E+00 +8.961822E-02 +8.031425E-03 +2.132240E+00 +4.546449E+00 +1.356065E-01 +1.838913E-02 +2.726356E+00 +7.433016E+00 +1.780572E-01 +3.170438E-02 +2.379700E+00 +5.662970E+00 +1.544735E-01 +2.386206E-02 +2.383471E+00 +5.680933E+00 +1.568319E-01 +2.459624E-02 +2.047271E+00 +4.191318E+00 +1.662654E-01 +2.764418E-02 +1.673107E+00 +2.799287E+00 +1.132020E-01 +1.281468E-02 +1.271576E+00 +1.616906E+00 +7.546797E-02 +5.695415E-03 +8.249906E-01 +6.806094E-01 +5.660098E-02 +3.203671E-03 tally 4: -1.490605E-01 -2.221904E-02 +1.551630E-01 +2.407556E-02 0.000000E+00 0.000000E+00 -1.139233E-01 -1.297851E-02 -2.549497E-01 -6.499934E-02 +1.487992E-01 +2.214121E-02 +2.878091E-01 +8.283409E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -128,14 +128,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.549497E-01 -6.499934E-02 -1.139233E-01 -1.297851E-02 -2.191337E-01 -4.801958E-02 -3.295187E-01 -1.085826E-01 +2.878091E-01 +8.283409E-02 +1.487992E-01 +2.214121E-02 +2.936596E-01 +8.623595E-02 +3.954149E-01 +1.563529E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -152,14 +152,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.295187E-01 -1.085826E-01 -2.191337E-01 -4.801958E-02 -3.872400E-01 -1.499548E-01 -4.595835E-01 -2.112170E-01 +3.954149E-01 +1.563529E-01 +2.936596E-01 +8.623595E-02 +3.991153E-01 +1.592930E-01 +4.758410E-01 +2.264247E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -176,14 +176,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.595835E-01 -2.112170E-01 -3.872400E-01 -1.499548E-01 -4.668106E-01 -2.179121E-01 -5.112307E-01 -2.613569E-01 +4.758410E-01 +2.264247E-01 +3.991153E-01 +1.592930E-01 +4.850882E-01 +2.353106E-01 +5.210840E-01 +2.715285E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -200,14 +200,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.112307E-01 -2.613569E-01 -4.668106E-01 -2.179121E-01 -4.716605E-01 -2.224636E-01 -4.916148E-01 -2.416851E-01 +5.210840E-01 +2.715285E-01 +4.850882E-01 +2.353106E-01 +4.790245E-01 +2.294645E-01 +4.570092E-01 +2.088574E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -224,14 +224,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.916148E-01 -2.416851E-01 -4.716605E-01 -2.224636E-01 -4.696777E-01 -2.205972E-01 -4.365150E-01 -1.905453E-01 +4.570092E-01 +2.088574E-01 +4.790245E-01 +2.294645E-01 +4.505886E-01 +2.030301E-01 +3.884038E-01 +1.508575E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -248,14 +248,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -4.365150E-01 -1.905453E-01 -4.696777E-01 -2.205972E-01 -4.179902E-01 -1.747158E-01 -3.350564E-01 -1.122628E-01 +3.884038E-01 +1.508575E-01 +4.505886E-01 +2.030301E-01 +3.986999E-01 +1.589616E-01 +3.220889E-01 +1.037412E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -272,14 +272,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.350564E-01 -1.122628E-01 -4.179902E-01 -1.747158E-01 -3.743487E-01 -1.401370E-01 -2.400661E-01 -5.763172E-02 +3.220889E-01 +1.037412E-01 +3.986999E-01 +1.589616E-01 +3.319083E-01 +1.101631E-01 +2.101261E-01 +4.415297E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -296,14 +296,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.400661E-01 -5.763172E-02 -3.743487E-01 -1.401370E-01 -3.063657E-01 -9.385994E-02 -1.605078E-01 -2.576275E-02 +2.101261E-01 +4.415297E-02 +3.319083E-01 +1.101631E-01 +2.795459E-01 +7.814588E-02 +1.306499E-01 +1.706938E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -320,12 +320,12 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -1.605078E-01 -2.576275E-02 -3.063657E-01 -9.385994E-02 -1.700639E-01 -2.892174E-02 +1.306499E-01 +1.706938E-02 +2.795459E-01 +7.814588E-02 +1.585507E-01 +2.513833E-02 0.000000E+00 0.000000E+00 0.000000E+00 @@ -345,119 +345,119 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: -6.593197E-01 -4.347024E-01 -1.314196E-01 -1.727112E-02 -1.266446E+00 -1.603885E+00 -2.002491E-01 -4.009970E-02 -1.888709E+00 -3.567222E+00 -2.444522E-01 -5.975686E-02 -2.616078E+00 -6.843867E+00 -3.234935E-01 -1.046481E-01 -2.733300E+00 -7.470927E+00 -3.309500E-01 -1.095279E-01 -2.643656E+00 -6.988917E+00 -4.025014E-01 -1.620074E-01 -2.410643E+00 -5.811199E+00 -3.050040E-01 -9.302747E-02 -1.838012E+00 -3.378288E+00 -2.800764E-01 -7.844279E-02 -1.500033E+00 -2.250100E+00 -2.324765E-01 -5.404531E-02 -8.750096E-01 -7.656418E-01 -1.256919E-01 -1.579844E-02 +7.530237E-01 +5.670447E-01 +1.178984E-01 +1.390004E-02 +1.436984E+00 +2.064922E+00 +1.458395E-01 +2.126916E-02 +2.132240E+00 +4.546449E+00 +2.950109E-01 +8.703141E-02 +2.726356E+00 +7.433016E+00 +3.397288E-01 +1.154157E-01 +2.379700E+00 +5.662970E+00 +3.113206E-01 +9.692053E-02 +2.383471E+00 +5.680933E+00 +3.455611E-01 +1.194125E-01 +2.047271E+00 +4.191318E+00 +2.910986E-01 +8.473841E-02 +1.673107E+00 +2.799287E+00 +2.381996E-01 +5.673907E-02 +1.270672E+00 +1.614606E+00 +1.795241E-01 +3.222889E-02 +8.249906E-01 +6.806094E-01 +1.201397E-01 +1.443354E-02 cmfd indices 1.000000E+01 1.000000E+00 1.000000E+00 1.000000E+00 k cmfd -1.166297E+00 -1.148237E+00 -1.162472E+00 -1.187078E+00 -1.188411E+00 -1.194879E+00 -1.216739E+00 -1.216829E+00 -1.196596E+00 -1.199223E+00 -1.211817E+00 +1.184474E+00 +1.188170E+00 +1.165127E+00 +1.135010E+00 +1.145439E+00 +1.158451E+00 +1.154420E+00 +1.179615E+00 +1.197843E+00 +1.181252E+00 +1.186316E+00 cmfd entropy -3.215349E+00 -3.225577E+00 -3.223357E+00 -3.208828E+00 -3.211072E+00 -3.206578E+00 -3.195799E+00 -3.198236E+00 -3.220074E+00 -3.230249E+00 -3.238015E+00 +3.243654E+00 +3.244091E+00 +3.249203E+00 +3.249952E+00 +3.245538E+00 +3.240838E+00 +3.238919E+00 +3.223131E+00 +3.216002E+00 +3.220324E+00 +3.224804E+00 cmfd balance -2.07468E-03 -2.39687E-03 -1.51020E-03 -2.07618E-03 -1.89367E-03 -2.00902E-03 -2.54856E-03 -2.43636E-03 -2.48527E-03 -3.07775E-03 -3.37967E-03 +4.21104E-03 +1.38052E-03 +1.34642E-03 +2.39255E-03 +2.07426E-03 +1.27927E-03 +2.26249E-03 +2.72103E-03 +2.71504E-03 +2.19156E-03 +1.91989E-03 cmfd dominance ratio -5.505E-01 -5.558E-01 -5.584E-01 -5.477E-01 -5.477E-01 -5.426E-01 -5.335E-01 -5.305E-01 -5.427E-01 +5.520E-01 +5.535E-01 +5.628E-01 +5.696E-01 +5.723E-01 +5.651E-01 +5.648E-01 +5.555E-01 +5.448E-01 +5.488E-01 5.484E-01 -5.465E-01 cmfd openmc source comparison -5.598628E-03 -1.162952E-02 -1.083004E-02 -1.037470E-02 -5.649750E-03 -5.137914E-03 -3.868209E-03 -1.208756E-02 -5.398131E-03 -8.119598E-03 -4.573105E-03 +1.713810E-03 +2.429503E-03 +4.526209E-03 +7.978149E-03 +3.320012E-03 +3.880041E-03 +1.580215E-02 +1.663452E-02 +1.878103E-02 +7.436342E-03 +3.724478E-03 cmfd source -4.219187E-02 -8.692096E-02 -1.061389E-01 -1.199181E-01 -1.377328E-01 -1.326161E-01 -1.345872E-01 -1.112871E-01 -7.569533E-02 -5.291175E-02 +4.688167E-02 +9.066303E-02 +1.150679E-01 +1.430247E-01 +1.370466E-01 +1.267615E-01 +1.244218E-01 +1.048774E-01 +7.083441E-02 +4.042108E-02 diff --git a/tests/regression_tests/cmfd_nofeed/results_true.dat b/tests/regression_tests/cmfd_nofeed/results_true.dat index 756aa4570..ea1a0230b 100644 --- a/tests/regression_tests/cmfd_nofeed/results_true.dat +++ b/tests/regression_tests/cmfd_nofeed/results_true.dat @@ -1,117 +1,117 @@ k-combined: -1.172893E+00 8.095197E-03 +1.169143E+00 7.248013E-03 tally 1: -1.156995E+01 -1.347019E+01 -2.120053E+01 -4.531200E+01 -2.995993E+01 -8.997889E+01 -3.498938E+01 -1.226414E+02 -3.794510E+01 -1.442188E+02 -3.798115E+01 -1.446436E+02 -3.415954E+01 -1.171635E+02 -2.960329E+01 -8.785532E+01 -2.182231E+01 -4.782353E+01 -1.147379E+01 -1.321150E+01 +1.115130E+01 +1.249933E+01 +2.147608E+01 +4.643964E+01 +2.923697E+01 +8.598273E+01 +3.439175E+01 +1.189653E+02 +3.729169E+01 +1.395456E+02 +3.709975E+01 +1.380839E+02 +3.415420E+01 +1.168226E+02 +2.895696E+01 +8.419764E+01 +2.140382E+01 +4.646784E+01 +1.125483E+01 +1.275812E+01 tally 2: -2.345900E+01 -2.783672E+01 -1.627300E+01 -1.339749E+01 -4.127267E+01 -8.563716E+01 -2.934800E+01 -4.334439E+01 -5.742644E+01 -1.658158E+02 -4.092600E+01 -8.423842E+01 -6.740126E+01 -2.279288E+02 -4.796500E+01 -1.154602E+02 -7.340327E+01 -2.701349E+02 -5.235900E+01 -1.374186E+02 -7.387392E+01 -2.740829E+02 -5.277400E+01 -1.398425E+02 -6.733428E+01 -2.274414E+02 -4.800100E+01 -1.156206E+02 -5.794970E+01 -1.685421E+02 -4.124600E+01 -8.540686E+01 -4.257013E+01 -9.092401E+01 -3.014500E+01 -4.566369E+01 -2.300274E+01 -2.659051E+01 -1.613400E+01 -1.307448E+01 +2.275147E+01 +2.604974E+01 +1.587800E+01 +1.271197E+01 +4.191959E+01 +8.846441E+01 +2.966500E+01 +4.430669E+01 +5.699815E+01 +1.637359E+02 +4.037600E+01 +8.219353E+01 +6.656851E+01 +2.228703E+02 +4.718000E+01 +1.119941E+02 +7.334215E+01 +2.701014E+02 +5.223500E+01 +1.370726E+02 +7.394394E+01 +2.748295E+02 +5.273400E+01 +1.397334E+02 +6.931604E+01 +2.406234E+02 +4.949000E+01 +1.226886E+02 +5.799672E+01 +1.687992E+02 +4.142300E+01 +8.612116E+01 +4.320102E+01 +9.402138E+01 +3.068300E+01 +4.749148E+01 +2.295257E+01 +2.657057E+01 +1.606200E+01 +1.301453E+01 tally 3: -1.564900E+01 -1.239852E+01 -1.086873E+00 -6.047264E-02 -2.821700E+01 -4.006730E+01 -1.855830E+00 -1.755984E-01 -3.946300E+01 -7.833997E+01 -2.523142E+00 -3.210725E-01 -4.622500E+01 -1.072588E+02 -2.919735E+00 -4.340292E-01 -5.033400E+01 -1.270010E+02 -3.243022E+00 -5.318534E-01 -5.082400E+01 -1.297502E+02 -3.313898E+00 -5.546608E-01 -4.623700E+01 -1.072944E+02 -2.887766E+00 -4.203084E-01 -3.975000E+01 -7.934279E+01 -2.567158E+00 -3.333121E-01 -2.903500E+01 -4.237270E+01 -1.852070E+00 -1.733821E-01 -1.557800E+01 -1.219084E+01 -9.951884E-01 -5.121758E-02 +1.528200E+01 +1.177982E+01 +1.040687E+00 +5.586386E-02 +2.857900E+01 +4.113603E+01 +1.871515E+00 +1.774689E-01 +3.888800E+01 +7.626262E+01 +2.534433E+00 +3.274088E-01 +4.541400E+01 +1.037867E+02 +2.926509E+00 +4.319780E-01 +5.034500E+01 +1.273517E+02 +3.215813E+00 +5.215716E-01 +5.076100E+01 +1.295218E+02 +3.194424E+00 +5.165993E-01 +4.768100E+01 +1.138949E+02 +3.058255E+00 +4.732131E-01 +3.995800E+01 +8.015691E+01 +2.454286E+00 +3.044948E-01 +2.957000E+01 +4.412743E+01 +1.938963E+00 +1.908501E-01 +1.544000E+01 +1.202869E+01 +1.038073E+00 +5.487827E-02 tally 4: -3.111000E+00 -4.872850E-01 +3.086000E+00 +4.780160E-01 0.000000E+00 0.000000E+00 -2.794000E+00 -3.972060E-01 -5.520000E+00 -1.535670E+00 +2.739000E+00 +3.790990E-01 +5.478000E+00 +1.505928E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -128,14 +128,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.520000E+00 -1.535670E+00 -2.794000E+00 -3.972060E-01 -5.071000E+00 -1.305697E+00 -7.303000E+00 -2.685365E+00 +5.478000E+00 +1.505928E+00 +2.739000E+00 +3.790990E-01 +5.094000E+00 +1.310476E+00 +7.282000E+00 +2.669810E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -152,14 +152,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.303000E+00 -2.685365E+00 -5.071000E+00 -1.305697E+00 -7.015000E+00 -2.471981E+00 -8.545000E+00 -3.670539E+00 +7.282000E+00 +2.669810E+00 +5.094000E+00 +1.310476E+00 +6.987000E+00 +2.461137E+00 +8.487000E+00 +3.624153E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -176,14 +176,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.545000E+00 -3.670539E+00 -7.015000E+00 -2.471981E+00 -8.431000E+00 -3.570057E+00 -9.224000E+00 -4.268004E+00 +8.487000E+00 +3.624153E+00 +6.987000E+00 +2.461137E+00 +8.250000E+00 +3.421824E+00 +9.022000E+00 +4.088536E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -200,14 +200,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.224000E+00 -4.268004E+00 -8.431000E+00 -3.570057E+00 -9.217000E+00 -4.259749E+00 -9.305000E+00 -4.340149E+00 +9.022000E+00 +4.088536E+00 +8.250000E+00 +3.421824E+00 +9.300000E+00 +4.344142E+00 +9.262000E+00 +4.308946E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -224,14 +224,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.305000E+00 -4.340149E+00 -9.217000E+00 -4.259749E+00 -9.374000E+00 -4.415290E+00 -8.611000E+00 -3.718227E+00 +9.262000E+00 +4.308946E+00 +9.300000E+00 +4.344142E+00 +9.267000E+00 +4.310941E+00 +8.487000E+00 +3.613257E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -248,14 +248,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.611000E+00 -3.718227E+00 -9.374000E+00 -4.415290E+00 -8.515000E+00 -3.639945E+00 -7.056000E+00 -2.501658E+00 +8.487000E+00 +3.613257E+00 +9.267000E+00 +4.310941E+00 +8.682000E+00 +3.778194E+00 +7.123000E+00 +2.544345E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -272,14 +272,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.056000E+00 -2.501658E+00 -8.515000E+00 -3.639945E+00 -7.385000E+00 -2.737677E+00 -5.194000E+00 -1.356022E+00 +7.123000E+00 +2.544345E+00 +8.682000E+00 +3.778194E+00 +7.421000E+00 +2.773897E+00 +5.198000E+00 +1.369216E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -296,14 +296,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.194000E+00 -1.356022E+00 -7.385000E+00 -2.737677E+00 -5.436000E+00 -1.481654E+00 -2.756000E+00 -3.843860E-01 +5.198000E+00 +1.369216E+00 +7.421000E+00 +2.773897E+00 +5.567000E+00 +1.561013E+00 +2.763000E+00 +3.882750E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -320,12 +320,12 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.756000E+00 -3.843860E-01 -5.436000E+00 -1.481654E+00 -3.030000E+00 -4.643920E-01 +2.763000E+00 +3.882750E-01 +5.567000E+00 +1.561013E+00 +3.106000E+00 +4.853380E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -345,144 +345,144 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: -1.564300E+01 -1.238861E+01 -2.090227E+00 -2.262627E-01 -2.821400E+01 -4.005826E+01 -3.870834E+00 -7.614623E-01 -3.945400E+01 -7.830326E+01 -5.290557E+00 -1.422339E+00 -4.621500E+01 -1.072116E+02 -6.144745E+00 -1.903309E+00 -5.032900E+01 -1.269756E+02 -6.867524E+00 -2.373593E+00 -5.081000E+01 -1.296784E+02 -6.456283E+00 -2.130767E+00 -4.623000E+01 -1.072613E+02 -5.931623E+00 -1.776451E+00 -3.974500E+01 -7.932288E+01 -5.339603E+00 -1.456812E+00 -2.902800E+01 -4.235232E+01 -4.102240E+00 -8.519551E-01 -1.557800E+01 -1.219084E+01 -2.137954E+00 -2.347770E-01 +1.527700E+01 +1.177204E+01 +2.285003E+00 +2.661382E-01 +2.857200E+01 +4.111506E+01 +4.126099E+00 +8.737996E-01 +3.887800E+01 +7.622094E+01 +5.121343E+00 +1.333837E+00 +4.540600E+01 +1.037492E+02 +6.160114E+00 +1.913665E+00 +5.033400E+01 +1.272949E+02 +6.859861E+00 +2.384476E+00 +5.075800E+01 +1.295055E+02 +6.929393E+00 +2.443364E+00 +4.767500E+01 +1.138658E+02 +6.385463E+00 +2.080293E+00 +3.995300E+01 +8.013651E+01 +5.620641E+00 +1.603844E+00 +2.956200E+01 +4.410395E+01 +3.952701E+00 +7.877105E-01 +1.543500E+01 +1.202080E+01 +2.203583E+00 +2.512936E-01 cmfd indices 1.000000E+01 1.000000E+00 1.000000E+00 1.000000E+00 k cmfd -1.129918E+00 -1.148352E+00 -1.143137E+00 -1.145795E+00 -1.147285E+00 -1.148588E+00 -1.148151E+00 -1.162118E+00 -1.165380E+00 -1.162851E+00 -1.163379E+00 -1.166986E+00 -1.167838E+00 -1.171743E+00 -1.170398E+00 -1.169773E+00 +1.169107E+00 +1.173852E+00 +1.181921E+00 +1.187733E+00 +1.185766E+00 +1.177020E+00 +1.181200E+00 +1.180088E+00 +1.180676E+00 +1.174948E+00 +1.174167E+00 +1.174935E+00 +1.169912E+00 +1.169058E+00 +1.170366E+00 +1.169774E+00 cmfd entropy -3.224769E+00 -3.222795E+00 -3.221174E+00 -3.222164E+00 -3.221025E+00 -3.220967E+00 -3.223497E+00 -3.219213E+00 -3.221679E+00 -3.222084E+00 -3.222281E+00 -3.222540E+00 -3.224614E+00 -3.224193E+00 -3.224925E+00 -3.224367E+00 +3.207640E+00 +3.212075E+00 +3.215463E+00 +3.219545E+00 +3.225225E+00 +3.227103E+00 +3.229048E+00 +3.228263E+00 +3.229077E+00 +3.229932E+00 +3.229351E+00 +3.228195E+00 +3.228493E+00 +3.227823E+00 +3.225830E+00 +3.227270E+00 cmfd balance -3.90454E-03 -4.33180E-03 -3.77057E-03 -3.16391E-03 -3.11765E-03 -2.59886E-03 -2.81060E-03 -3.25473E-03 -2.68544E-03 -2.01716E-03 -1.89350E-03 -1.79159E-03 -1.51353E-03 -1.48514E-03 -1.50207E-03 -1.44045E-03 +4.88208E-03 +4.63702E-03 +3.41158E-03 +2.99755E-03 +2.78360E-03 +3.31542E-03 +2.64344E-03 +2.04609E-03 +1.84340E-03 +1.65450E-03 +1.70816E-03 +1.69952E-03 +1.51417E-03 +1.32738E-03 +1.41435E-03 +1.01462E-03 cmfd dominance ratio -5.539E-01 -5.522E-01 -5.491E-01 -5.511E-01 -5.506E-01 -5.523E-01 -5.523E-01 +5.467E-01 +5.468E-01 +5.448E-01 +5.457E-01 +5.457E-01 +5.485E-01 +5.500E-01 +5.497E-01 +5.495E-01 +5.499E-01 +5.502E-01 +5.485E-01 +5.492E-01 +5.483E-01 5.473E-01 -5.478E-01 -5.461E-01 -5.462E-01 -5.459E-01 -5.475E-01 -5.463E-01 5.466E-01 -5.469E-01 cmfd openmc source comparison -9.875240E-03 -1.119358E-02 -8.513903E-03 -7.728971E-03 -5.993771E-03 -5.837301E-03 -4.861789E-03 -5.624038E-03 -4.297229E-03 -4.029732E-03 -3.669197E-03 -3.598834E-03 -3.023310E-03 -3.347346E-03 -2.943658E-03 -2.764986E-03 +9.587418E-03 +7.785087E-03 +6.798967E-03 +5.947641E-03 +4.980801E-03 +4.272665E-03 +4.073759E-03 +4.305612E-03 +3.572759E-03 +3.785830E-03 +3.766828E-03 +3.495462E-03 +3.017281E-03 +2.857633E-03 +2.858606E-03 +2.449010E-03 cmfd source -4.561921E-02 -7.896381E-02 -1.084687E-01 -1.264057E-01 -1.408942E-01 -1.438180E-01 -1.247333E-01 -1.100896E-01 -7.897187E-02 -4.203556E-02 +4.390084E-02 +7.966902E-02 +1.087889E-01 +1.263915E-01 +1.394331E-01 +1.383156E-01 +1.319970E-01 +1.051339E-01 +8.248244E-02 +4.388774E-02 diff --git a/tests/regression_tests/cmfd_restart/results_true.dat b/tests/regression_tests/cmfd_restart/results_true.dat index f5f22d9ac..1ef9624d4 100644 --- a/tests/regression_tests/cmfd_restart/results_true.dat +++ b/tests/regression_tests/cmfd_restart/results_true.dat @@ -1,117 +1,117 @@ k-combined: -1.164262E+00 9.207592E-03 +1.181723E+00 9.944883E-03 tally 1: -1.156972E+01 -1.339924E+01 -2.136306E+01 -4.567185E+01 -2.859527E+01 -8.195821E+01 -3.470754E+01 -1.207851E+02 -3.766403E+01 -1.422263E+02 -3.778821E+01 -1.432660E+02 -3.573197E+01 -1.278854E+02 -2.849979E+01 -8.135515E+01 -2.073803E+01 -4.303374E+01 -1.112117E+01 -1.242944E+01 +1.169899E+01 +1.373251E+01 +2.142380E+01 +4.605511E+01 +2.968085E+01 +8.838716E+01 +3.561418E+01 +1.271206E+02 +3.777783E+01 +1.428817E+02 +3.805832E+01 +1.450213E+02 +3.439836E+01 +1.184892E+02 +2.852438E+01 +8.161896E+01 +2.088423E+01 +4.376204E+01 +1.076670E+01 +1.168108E+01 tally 2: -2.388054E+01 -2.875255E+01 -1.667791E+01 -1.403426E+01 -4.224771E+01 -8.942109E+01 -2.993088E+01 -4.490335E+01 -5.689839E+01 -1.625557E+02 -4.043633E+01 -8.212299E+01 -6.764024E+01 -2.297126E+02 -4.807902E+01 -1.161468E+02 -7.314835E+01 -2.684645E+02 -5.203584E+01 -1.359261E+02 -7.375727E+01 -2.733105E+02 -5.252944E+01 -1.386205E+02 -6.909571E+01 -2.397721E+02 -4.922548E+01 -1.217465E+02 -5.685978E+01 -1.621746E+02 -4.051938E+01 -8.237277E+01 -4.185562E+01 -8.784067E+01 -2.983570E+01 -4.467414E+01 -2.238373E+01 -2.520356E+01 -1.566758E+01 -1.234103E+01 +2.321241E+01 +2.702156E+01 +1.620912E+01 +1.317752E+01 +4.197404E+01 +8.845008E+01 +2.982666E+01 +4.469221E+01 +5.810089E+01 +1.695857E+02 +4.134123E+01 +8.588866E+01 +6.982488E+01 +2.447068E+02 +4.966939E+01 +1.238763E+02 +7.428421E+01 +2.767613E+02 +5.287955E+01 +1.403163E+02 +7.447402E+01 +2.785012E+02 +5.324628E+01 +1.423393E+02 +6.895164E+01 +2.381937E+02 +4.916366E+01 +1.211701E+02 +5.679253E+01 +1.617881E+02 +4.043125E+01 +8.204061E+01 +4.218618E+01 +8.933666E+01 +2.978592E+01 +4.456592E+01 +2.196426E+01 +2.435867E+01 +1.525576E+01 +1.175879E+01 tally 3: -1.609520E+01 -1.307542E+01 -1.033429E+00 -5.510889E-02 -2.877073E+01 -4.149542E+01 -1.964219E+00 -1.954692E-01 -3.896816E+01 -7.629752E+01 -2.484053E+00 -3.103733E-01 -4.634285E+01 -1.079367E+02 -2.974750E+00 -4.468223E-01 -5.007964E+01 -1.259202E+02 -3.181802E+00 -5.103621E-01 -5.058915E+01 -1.286193E+02 -3.249442E+00 -5.337712E-01 -4.744464E+01 -1.131026E+02 -3.067644E+00 -4.736335E-01 -3.900632E+01 -7.634433E+01 -2.443552E+00 -3.028060E-01 -2.874166E+01 -4.146375E+01 -1.810421E+00 -1.671667E-01 -1.509222E+01 -1.145579E+01 -1.014919E+00 -5.391053E-02 +1.563788E+01 +1.226528E+01 +1.053289E+00 +5.666942E-02 +2.870755E+01 +4.139654E+01 +1.838017E+00 +1.710528E-01 +3.978616E+01 +7.955764E+01 +2.560657E+00 +3.334449E-01 +4.780385E+01 +1.147770E+02 +3.139243E+00 +4.967628E-01 +5.106650E+01 +1.308704E+02 +3.170056E+00 +5.078920E-01 +5.123992E+01 +1.318586E+02 +3.211706E+00 +5.205979E-01 +4.729862E+01 +1.121695E+02 +3.068662E+00 +4.749488E-01 +3.898816E+01 +7.630564E+01 +2.516911E+00 +3.199696E-01 +2.865357E+01 +4.125742E+01 +1.852314E+00 +1.741116E-01 +1.467340E+01 +1.088460E+01 +9.268633E-01 +4.450662E-02 tally 4: -3.148231E+00 -4.974555E-01 +3.029754E+00 +4.613561E-01 0.000000E+00 0.000000E+00 -2.805439E+00 -3.982239E-01 -5.574031E+00 -1.561105E+00 +2.832501E+00 +4.049252E-01 +5.517243E+00 +1.527794E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -128,14 +128,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.574031E+00 -1.561105E+00 -2.805439E+00 -3.982239E-01 -5.171038E+00 -1.344877E+00 -7.372031E+00 -2.725420E+00 +5.517243E+00 +1.527794E+00 +2.832501E+00 +4.049252E-01 +5.117178E+00 +1.316972E+00 +7.333303E+00 +2.701677E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -152,14 +152,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.372031E+00 -2.725420E+00 -5.171038E+00 -1.344877E+00 -6.946847E+00 -2.424850E+00 -8.496610E+00 -3.627542E+00 +7.333303E+00 +2.701677E+00 +5.117178E+00 +1.316972E+00 +7.248464E+00 +2.641591E+00 +8.817788E+00 +3.905530E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -176,14 +176,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.496610E+00 -3.627542E+00 -6.946847E+00 -2.424850E+00 -8.479501E+00 -3.607280E+00 -9.261869E+00 -4.305912E+00 +8.817788E+00 +3.905530E+00 +7.248464E+00 +2.641591E+00 +8.646465E+00 +3.749847E+00 +9.460948E+00 +4.495388E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -200,14 +200,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.261869E+00 -4.305912E+00 -8.479501E+00 -3.607280E+00 -9.232858E+00 -4.278432E+00 -9.306384E+00 -4.348594E+00 +9.460948E+00 +4.495388E+00 +8.646465E+00 +3.749847E+00 +9.379341E+00 +4.415049E+00 +9.278640E+00 +4.320720E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -224,14 +224,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.306384E+00 -4.348594E+00 -9.232858E+00 -4.278432E+00 -9.299764E+00 -4.347828E+00 -8.511976E+00 -3.639893E+00 +9.278640E+00 +4.320720E+00 +9.379341E+00 +4.415049E+00 +9.465746E+00 +4.498591E+00 +8.656146E+00 +3.760545E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -248,14 +248,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.511976E+00 -3.639893E+00 -9.299764E+00 -4.347828E+00 -8.726086E+00 -3.819567E+00 -7.147277E+00 -2.562747E+00 +8.656146E+00 +3.760545E+00 +9.465746E+00 +4.498591E+00 +8.589782E+00 +3.700308E+00 +6.996002E+00 +2.456935E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -272,14 +272,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.147277E+00 -2.562747E+00 -8.726086E+00 -3.819567E+00 -7.218790E+00 -2.612243E+00 -5.018287E+00 -1.263077E+00 +6.996002E+00 +2.456935E+00 +8.589782E+00 +3.700308E+00 +7.352050E+00 +2.714808E+00 +5.105164E+00 +1.312559E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -296,14 +296,14 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.018287E+00 -1.263077E+00 -7.218790E+00 -2.612243E+00 -5.443494E+00 -1.487018E+00 -2.732334E+00 -3.773047E-01 +5.105164E+00 +1.312559E+00 +7.352050E+00 +2.714808E+00 +5.442756E+00 +1.486776E+00 +2.697305E+00 +3.675580E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -320,12 +320,12 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.732334E+00 -3.773047E-01 -5.443494E+00 -1.487018E+00 -3.044773E+00 -4.655756E-01 +2.697305E+00 +3.675580E-01 +5.442756E+00 +1.486776E+00 +3.017025E+00 +4.571443E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -345,144 +345,144 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: -1.609029E+01 -1.306718E+01 -2.230601E+00 -2.559496E-01 -2.876780E+01 -4.148686E+01 -3.835952E+00 -7.456562E-01 -3.895738E+01 -7.625344E+01 -4.841024E+00 -1.197335E+00 -4.633595E+01 -1.079043E+02 -6.236821E+00 -1.963311E+00 -5.007472E+01 -1.258967E+02 -6.749745E+00 -2.297130E+00 -5.058336E+01 -1.285894E+02 -6.727612E+00 -2.315656E+00 -4.743869E+01 -1.130735E+02 -6.338193E+00 -2.042159E+00 -3.899838E+01 -7.631289E+01 -5.187573E+00 -1.359733E+00 -2.873434E+01 -4.144233E+01 -3.815610E+00 -7.367619E-01 -1.509020E+01 -1.145268E+01 -2.125767E+00 -2.341894E-01 +1.563588E+01 +1.226217E+01 +2.209027E+00 +2.507131E-01 +2.870034E+01 +4.137550E+01 +3.726620E+00 +7.021948E-01 +3.977762E+01 +7.952285E+01 +5.304975E+00 +1.427333E+00 +4.779747E+01 +1.147456E+02 +6.528302E+00 +2.151715E+00 +5.105366E+01 +1.308037E+02 +6.986782E+00 +2.467487E+00 +5.123380E+01 +1.318264E+02 +6.845633E+00 +2.383542E+00 +4.729296E+01 +1.121433E+02 +6.252695E+00 +1.977351E+00 +3.898236E+01 +7.628315E+01 +5.461495E+00 +1.528579E+00 +2.864576E+01 +4.123538E+01 +3.857301E+00 +7.581323E-01 +1.467047E+01 +1.088031E+01 +2.277024E+00 +2.679801E-01 cmfd indices 1.000000E+01 1.000000E+00 1.000000E+00 1.000000E+00 k cmfd -1.129918E+00 -1.143848E+00 -1.147976E+00 -1.151534E+00 -1.152378E+00 -1.148219E+00 -1.150402E+00 -1.154647E+00 -1.156159E+00 -1.160048E+00 -1.167441E+00 -1.168163E+00 -1.168629E+00 -1.164120E+00 -1.165051E+00 -1.169177E+00 +1.169107E+00 +1.175079E+00 +1.173912E+00 +1.175368E+00 +1.174026E+00 +1.181745E+00 +1.182261E+00 +1.183559E+00 +1.178691E+00 +1.179222E+00 +1.179017E+00 +1.172979E+00 +1.175043E+00 +1.173458E+00 +1.174152E+00 +1.171451E+00 cmfd entropy -3.224769E+00 -3.225945E+00 -3.227421E+00 -3.226174E+00 -3.224429E+00 -3.227049E+00 -3.230710E+00 -3.230315E+00 -3.226825E+00 -3.226655E+00 -3.226588E+00 -3.224155E+00 -3.223246E+00 -3.222640E+00 -3.223920E+00 -3.222838E+00 +3.207640E+00 +3.210547E+00 +3.212218E+00 +3.209573E+00 +3.211619E+00 +3.212126E+00 +3.213163E+00 +3.214288E+00 +3.215737E+00 +3.213677E+00 +3.214925E+00 +3.215612E+00 +3.216708E+00 +3.221454E+00 +3.219048E+00 +3.218387E+00 cmfd balance -3.90454E-03 -4.08089E-03 -3.46511E-03 -4.09535E-03 -2.62009E-03 -2.23559E-03 -2.54033E-03 -2.12799E-03 -2.25864E-03 -1.85766E-03 -1.49916E-03 -1.63471E-03 -1.48377E-03 -1.59800E-03 -1.37354E-03 -1.32853E-03 +4.88208E-03 +4.75139E-03 +3.15783E-03 +3.67091E-03 +2.99797E-03 +2.91060E-03 +2.06576E-03 +1.83482E-03 +1.56292E-03 +1.58659E-03 +2.32986E-03 +1.47376E-03 +1.46673E-03 +1.22627E-03 +1.31963E-03 +1.26456E-03 cmfd dominance ratio -5.539E-01 -5.537E-01 -5.536E-01 -5.515E-01 -5.512E-01 -5.514E-01 -5.518E-01 -5.507E-01 -5.500E-01 -5.497E-01 -5.477E-01 -5.461E-01 -5.444E-01 -5.445E-01 -5.454E-01 +5.467E-01 +5.453E-01 +5.458E-01 +5.436E-01 +5.442E-01 +5.406E-01 +5.401E-01 +5.413E-01 +4.995E-01 +5.396E-01 +5.409E-01 +5.414E-01 +5.423E-01 +5.456E-01 +5.442E-01 5.441E-01 cmfd openmc source comparison -9.875240E-03 -1.106163E-02 -9.847628E-03 -6.065921E-03 -5.772039E-03 -4.615656E-03 -4.244331E-03 -3.694299E-03 -3.545814E-03 -3.213063E-03 -3.467537E-03 -3.383489E-03 -3.697591E-03 -3.937358E-03 -3.369124E-03 -3.190359E-03 +9.587418E-03 +8.150978E-03 +6.677661E-03 +6.334727E-03 +5.153692E-03 +5.082964E-03 +4.633153E-03 +4.037383E-03 +3.528742E-03 +4.559089E-03 +3.517370E-03 +3.306117E-03 +2.913809E-03 +1.906045E-03 +1.932794E-03 +1.711341E-03 cmfd source -4.360494E-02 -8.397599E-02 -1.074181E-01 -1.294531E-01 -1.385611E-01 -1.407934E-01 -1.325191E-01 -1.044311E-01 -7.660359E-02 -4.263941E-02 +4.496492E-02 +7.869674E-02 +1.100280E-01 +1.354045E-01 +1.363339E-01 +1.380533E-01 +1.314512E-01 +1.077480E-01 +7.847306E-02 +3.884630E-02 diff --git a/tests/regression_tests/complex_cell/results_true.dat b/tests/regression_tests/complex_cell/results_true.dat index 3ce3d7cbc..ddedb07ff 100644 --- a/tests/regression_tests/complex_cell/results_true.dat +++ b/tests/regression_tests/complex_cell/results_true.dat @@ -1,11 +1,11 @@ k-combined: -2.564169E-01 4.095378E-03 +2.603220E-01 1.429366E-03 tally 1: -2.607144E+00 -1.360414E+00 -2.681079E+00 -1.439354E+00 -9.627534E-01 -1.855496E-01 -1.123751E-01 +2.624819E+00 +1.378200E+00 +2.730035E+00 +1.492361E+00 +1.013707E+00 +2.055807E-01 +1.123257E-01 2.530233E-03 diff --git a/tests/regression_tests/confidence_intervals/results_true.dat b/tests/regression_tests/confidence_intervals/results_true.dat index 6a906d07e..8ca256624 100644 --- a/tests/regression_tests/confidence_intervals/results_true.dat +++ b/tests/regression_tests/confidence_intervals/results_true.dat @@ -1,5 +1,5 @@ k-combined: -2.759923E-01 6.988588E-03 +2.850178E-01 9.646334E-03 tally 1: -6.167984E+01 -4.772717E+02 +6.234169E+01 +4.884167E+02 diff --git a/tests/regression_tests/cpp_driver/results_true.dat b/tests/regression_tests/cpp_driver/results_true.dat index 26f07842c..09f188db6 100644 --- a/tests/regression_tests/cpp_driver/results_true.dat +++ b/tests/regression_tests/cpp_driver/results_true.dat @@ -1,13 +1,13 @@ k-combined: -1.953962E+00 1.828426E-02 +1.874924E+00 2.180236E-02 tally 1: -9.607953E+01 -1.031898E+03 -2.853683E+01 -9.085469E+01 -9.745011E+01 -1.058928E+03 -2.220665E+02 -5.496813E+03 -2.220665E+02 -5.496813E+03 +9.484447E+01 +1.002269E+03 +2.746252E+01 +8.406603E+01 +9.833099E+01 +1.076376E+03 +2.206380E+02 +5.417609E+03 +2.206380E+02 +5.417609E+03 diff --git a/tests/regression_tests/dagmc/external/results_true.dat b/tests/regression_tests/dagmc/external/results_true.dat index cda656937..9a6b481b7 100644 --- a/tests/regression_tests/dagmc/external/results_true.dat +++ b/tests/regression_tests/dagmc/external/results_true.dat @@ -1,5 +1,5 @@ k-combined: -9.118190E-01 3.615552E-02 +1.083415E+00 5.991738E-02 tally 1: -8.430103E+00 -1.442878E+01 +8.862860E+00 +1.602117E+01 diff --git a/tests/regression_tests/dagmc/legacy/results_true.dat b/tests/regression_tests/dagmc/legacy/results_true.dat index cda656937..9a6b481b7 100644 --- a/tests/regression_tests/dagmc/legacy/results_true.dat +++ b/tests/regression_tests/dagmc/legacy/results_true.dat @@ -1,5 +1,5 @@ k-combined: -9.118190E-01 3.615552E-02 +1.083415E+00 5.991738E-02 tally 1: -8.430103E+00 -1.442878E+01 +8.862860E+00 +1.602117E+01 diff --git a/tests/regression_tests/dagmc/refl/results_true.dat b/tests/regression_tests/dagmc/refl/results_true.dat index 533c62a90..b49a4a7a4 100644 --- a/tests/regression_tests/dagmc/refl/results_true.dat +++ b/tests/regression_tests/dagmc/refl/results_true.dat @@ -1,5 +1,5 @@ k-combined: -2.035173E+00 3.967029E-02 +2.047107E+00 8.605767E-02 tally 1: -1.064492E+01 -2.301019E+01 +1.145034E+01 +2.636875E+01 diff --git a/tests/regression_tests/dagmc/universes/inputs_true.dat b/tests/regression_tests/dagmc/universes/inputs_true.dat index 2fa79d831..be1a17383 100644 --- a/tests/regression_tests/dagmc/universes/inputs_true.dat +++ b/tests/regression_tests/dagmc/universes/inputs_true.dat @@ -48,6 +48,14 @@ 100 10 5 + + + -10.0 -10.0 -24.0 10.0 10.0 24.0 + + + true + + false diff --git a/tests/regression_tests/dagmc/universes/results_true.dat b/tests/regression_tests/dagmc/universes/results_true.dat index 76cbc9db0..aacb7d1ab 100644 --- a/tests/regression_tests/dagmc/universes/results_true.dat +++ b/tests/regression_tests/dagmc/universes/results_true.dat @@ -1,13 +1,13 @@ k-combined: -9.887663E-01 1.510336E-02 +9.719586E-01 3.630894E-02 tally 1: -4.340758E+00 -4.265459E+00 -4.712319E+00 -4.654778E+00 -4.151897E+00 -3.588090E+00 -2.965925E+00 -1.852746E+00 +4.463288E+00 +4.136647E+00 +4.769631E+00 +4.622840E+00 +4.315273E+00 +3.871129E+00 +4.091804E+00 +3.582192E+00 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/dagmc/universes/test.py b/tests/regression_tests/dagmc/universes/test.py index 057a7b0d4..d68c6b11c 100644 --- a/tests/regression_tests/dagmc/universes/test.py +++ b/tests/regression_tests/dagmc/universes/test.py @@ -11,81 +11,87 @@ pytestmark = pytest.mark.skipif( reason="DAGMC CAD geometry is not enabled.") -class DAGMCUniverseTest(PyAPITestHarness): - def __init__(self, *args, **kwargs): - super().__init__(*args, **kwargs) +@pytest.fixture +def pin_lattice_model(): + ### MATERIALS ### + fuel = openmc.Material(name='no-void fuel') + fuel.set_density('g/cc', 10.29769) + fuel.add_nuclide('U234', 0.93120485) + fuel.add_nuclide('U235', 0.00055815) + fuel.add_nuclide('U238', 0.022408) + fuel.add_nuclide('O16', 0.045829) - ### MATERIALS ### - fuel = openmc.Material(name='no-void fuel') - fuel.set_density('g/cc', 10.29769) - fuel.add_nuclide('U234', 0.93120485) - fuel.add_nuclide('U235', 0.00055815) - fuel.add_nuclide('U238', 0.022408) - fuel.add_nuclide('O16', 0.045829) + cladding = openmc.Material(name='clad') + cladding.set_density('g/cc', 6.55) + cladding.add_nuclide('Zr90', 0.021827) + cladding.add_nuclide('Zr91', 0.00476) + cladding.add_nuclide('Zr92', 0.0072758) + cladding.add_nuclide('Zr94', 0.0073734) + cladding.add_nuclide('Zr96', 0.0011879) - cladding = openmc.Material(name='clad') - cladding.set_density('g/cc', 6.55) - cladding.add_nuclide('Zr90', 0.021827) - cladding.add_nuclide('Zr91', 0.00476) - cladding.add_nuclide('Zr92', 0.0072758) - cladding.add_nuclide('Zr94', 0.0073734) - cladding.add_nuclide('Zr96', 0.0011879) + water = openmc.Material(name='water') + water.set_density('g/cc', 0.740582) + water.add_nuclide('H1', 0.049457) + water.add_nuclide('O16', 0.024672) + water.add_nuclide('B10', 8.0042e-06) + water.add_nuclide('B11', 3.2218e-05) + water.add_s_alpha_beta('c_H_in_H2O') - water = openmc.Material(name='water') - water.set_density('g/cc', 0.740582) - water.add_nuclide('H1', 0.049457) - water.add_nuclide('O16', 0.024672) - water.add_nuclide('B10', 8.0042e-06) - water.add_nuclide('B11', 3.2218e-05) - water.add_s_alpha_beta('c_H_in_H2O') + model = openmc.Model() + model.materials = openmc.Materials([fuel, cladding, water]) - self._model.materials = openmc.Materials([fuel, cladding, water]) + ### GEOMETRY ### + # create the DAGMC universe + pincell_univ = openmc.DAGMCUniverse(filename='dagmc.h5m', auto_geom_ids=True) - ### GEOMETRY ### - # create the DAGMC universe - pincell_univ = openmc.DAGMCUniverse(filename='dagmc.h5m', auto_geom_ids=True) + # creates another DAGMC universe, this time with within a bounded cell + bound_pincell_universe = openmc.DAGMCUniverse(filename='dagmc.h5m').bounded_universe() + # uses the bound_dag_cell as the root argument to test the type checks in openmc.Geometry + bound_pincell_geometry = openmc.Geometry(root=bound_pincell_universe) + # assigns the bound_dag_geometry to the model to test the type checks in model.Geometry setter + model.geometry = bound_pincell_geometry - # creates another DAGMC universe, this time with within a bounded cell - bound_pincell_universe = openmc.DAGMCUniverse(filename='dagmc.h5m').bounded_universe() - # uses the bound_dag_cell as the root argument to test the type checks in openmc.Geometry - bound_pincell_geometry = openmc.Geometry(root=bound_pincell_universe) - # assigns the bound_dag_geometry to the model to test the type checks in model.Geometry setter - self._model.geometry = bound_pincell_geometry + # create a 2 x 2 lattice using the DAGMC pincell + pitch = np.asarray((24.0, 24.0)) + lattice = openmc.RectLattice() + lattice.pitch = pitch + lattice.universes = [[pincell_univ] * 2] * 2 + lattice.lower_left = -pitch - # create a 2 x 2 lattice using the DAGMC pincell - pitch = np.asarray((24.0, 24.0)) - lattice = openmc.RectLattice() - lattice.pitch = pitch - lattice.universes = [[pincell_univ] * 2] * 2 - lattice.lower_left = -pitch + left = openmc.XPlane(x0=-pitch[0], name='left', boundary_type='reflective') + right = openmc.XPlane(x0=pitch[0], name='right', boundary_type='reflective') + front = openmc.YPlane(y0=-pitch[1], name='front', boundary_type='reflective') + back = openmc.YPlane(y0=pitch[1], name='back', boundary_type='reflective') + # clip the DAGMC geometry at +/- 10 cm w/ CSG planes + bottom = openmc.ZPlane(z0=-10.0, name='bottom', boundary_type='reflective') + top = openmc.ZPlane(z0=10.0, name='top', boundary_type='reflective') - left = openmc.XPlane(x0=-pitch[0], name='left', boundary_type='reflective') - right = openmc.XPlane(x0=pitch[0], name='right', boundary_type='reflective') - front = openmc.YPlane(y0=-pitch[1], name='front', boundary_type='reflective') - back = openmc.YPlane(y0=pitch[1], name='back', boundary_type='reflective') - # clip the DAGMC geometry at +/- 10 cm w/ CSG planes - bottom = openmc.ZPlane(z0=-10.0, name='bottom', boundary_type='reflective') - top = openmc.ZPlane(z0=10.0, name='top', boundary_type='reflective') + bounding_region = +left & -right & +front & -back & +bottom & -top + bounding_cell = openmc.Cell(fill=lattice, region=bounding_region) - bounding_region = +left & -right & +front & -back & +bottom & -top - bounding_cell = openmc.Cell(fill=lattice, region=bounding_region) + model.geometry = openmc.Geometry([bounding_cell]) - self._model.geometry = openmc.Geometry([bounding_cell]) + # add a cell instance tally + tally = openmc.Tally(name='cell instance tally') + # using scattering + cell_instance_filter = openmc.CellInstanceFilter(((4, 0), (4, 1), (4, 2), (4, 3), (4, 4))) + tally.filters = [cell_instance_filter] + tally.scores = ['scatter'] + model.tallies = [tally] - # add a cell instance tally - tally = openmc.Tally(name='cell instance tally') - # using scattering - cell_instance_filter = openmc.CellInstanceFilter(((4, 0), (4, 1), (4, 2), (4, 3), (4, 4))) - tally.filters = [cell_instance_filter] - tally.scores = ['scatter'] - self._model.tallies = [tally] + # settings + model.settings.particles = 100 + model.settings.batches = 10 + model.settings.inactive = 5 + model.settings.output = {'summary' : False} + model.settings.source = openmc.IndependentSource( + space=openmc.stats.Box((-10., -10., -24.), (10., 10., 24.)), + constraints={'fissionable': True}, + ) - # settings - self._model.settings.particles = 100 - self._model.settings.batches = 10 - self._model.settings.inactive = 5 - self._model.settings.output = {'summary' : False} + return model -def test_univ(): - harness = DAGMCUniverseTest('statepoint.10.h5', model=openmc.Model()) + +def test_univ(pin_lattice_model): + harness = PyAPITestHarness('statepoint.10.h5', model=pin_lattice_model) harness.main() diff --git a/tests/regression_tests/density/results_true.dat b/tests/regression_tests/density/results_true.dat index c8e3b1ede..42dc0c19f 100644 --- a/tests/regression_tests/density/results_true.dat 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zA*S{lu3tldy(iEA#ZUYK`Oi|oUw*$@VDEZ}uKkiKp#RLh$gz-dupV_qb5K&mPl`a# zNQjZT6TJ}JFk~e~)jS0~ijbH*UBU}*$9(v#EQRg+yqKkBIWq;(oL#QhKVJu#iHxfK bH@12 5 1200 - + 1000000 -10 -10 -5 10 10 5 diff --git a/tests/regression_tests/particle_restart_eigval/test.py b/tests/regression_tests/particle_restart_eigval/test.py index f9d22edb8..bad3f158c 100644 --- a/tests/regression_tests/particle_restart_eigval/test.py +++ b/tests/regression_tests/particle_restart_eigval/test.py @@ -2,5 +2,5 @@ from tests.testing_harness import ParticleRestartTestHarness def test_particle_restart_eigval(): - harness = ParticleRestartTestHarness('particle_11_254.h5') + harness = ParticleRestartTestHarness('particle_8_60.h5') harness.main() diff --git a/tests/regression_tests/periodic/results_true.dat b/tests/regression_tests/periodic/results_true.dat index 2189597e1..626004b16 100644 --- a/tests/regression_tests/periodic/results_true.dat +++ b/tests/regression_tests/periodic/results_true.dat @@ -1,2 +1,2 @@ k-combined: -1.623300E+00 2.572983E-02 +1.624889E+00 1.108153E-02 diff --git a/tests/regression_tests/periodic_6fold/results_true.dat b/tests/regression_tests/periodic_6fold/results_true.dat index e60182809..04aa30878 100644 --- a/tests/regression_tests/periodic_6fold/results_true.dat +++ b/tests/regression_tests/periodic_6fold/results_true.dat @@ -1,2 +1,2 @@ k-combined: -1.858730E+00 6.824588E-03 +1.848492E+00 2.933785E-03 diff --git a/tests/regression_tests/periodic_hex/results_true.dat b/tests/regression_tests/periodic_hex/results_true.dat index 584089a15..eff00b6e1 100644 --- a/tests/regression_tests/periodic_hex/results_true.dat +++ b/tests/regression_tests/periodic_hex/results_true.dat @@ -1,2 +1,2 @@ k-combined: -2.284468E+00 2.781588E-02 +2.285622E+00 2.576768E-03 diff --git a/tests/regression_tests/photon_production_fission/results_true.dat b/tests/regression_tests/photon_production_fission/results_true.dat index b17b3621a..af325d4b0 100644 --- a/tests/regression_tests/photon_production_fission/results_true.dat +++ b/tests/regression_tests/photon_production_fission/results_true.dat @@ -1,12 +1,12 @@ k-combined: -2.278476E+00 6.220292E-02 +2.297165E+00 1.955494E-02 tally 1: -2.664071E+00 -2.369250E+00 +2.696393E+00 +2.423937E+00 0.000000E+00 0.000000E+00 -2.664071E+00 -2.369250E+00 +2.696393E+00 +2.423937E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -18,52 +18,52 @@ tally 1: 0.000000E+00 0.000000E+00 tally 2: -2.640755E+00 -2.326201E+00 -4.245217E+08 -6.012128E+16 +2.672029E+00 +2.380251E+00 +4.288244E+08 +6.130569E+16 0.000000E+00 0.000000E+00 -2.640755E+00 -2.326201E+00 -4.245217E+08 -6.012128E+16 +2.672029E+00 +2.380251E+00 +4.288244E+08 +6.130569E+16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.675918E+05 -9.365733E+09 +1.711908E+05 +9.769096E+09 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.675918E+05 -9.365733E+09 +1.711908E+05 +9.769096E+09 0.000000E+00 0.000000E+00 tally 3: -2.657846E+00 -2.354717E+00 -4.245217E+08 -6.012128E+16 +2.649127E+00 +2.339294E+00 +4.288244E+08 +6.130569E+16 0.000000E+00 0.000000E+00 -2.657846E+00 -2.354717E+00 -4.245217E+08 -6.012128E+16 +2.649127E+00 +2.339294E+00 +4.288244E+08 +6.130569E+16 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.675918E+05 -9.365733E+09 +1.711908E+05 +9.769096E+09 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.675918E+05 -9.365733E+09 +1.711908E+05 +9.769096E+09 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/ptables_off/results_true.dat b/tests/regression_tests/ptables_off/results_true.dat index 1652088ce..374274862 100644 --- a/tests/regression_tests/ptables_off/results_true.dat +++ b/tests/regression_tests/ptables_off/results_true.dat @@ -1,2 +1,2 @@ k-combined: -2.978318E-01 1.560055E-03 +2.968228E-01 1.770320E-03 diff --git a/tests/regression_tests/quadric_surfaces/results_true.dat b/tests/regression_tests/quadric_surfaces/results_true.dat index 382c4241e..6fb569f52 100644 --- a/tests/regression_tests/quadric_surfaces/results_true.dat +++ b/tests/regression_tests/quadric_surfaces/results_true.dat @@ -1,2 +1,2 @@ k-combined: -1.193830E+00 1.824184E-02 +1.216213E+00 2.789559E-02 diff --git a/tests/regression_tests/random_ray_adjoint_fixed_source/results_true.dat b/tests/regression_tests/random_ray_adjoint_fixed_source/results_true.dat index 7178e2f11..e9aa9015b 100644 --- a/tests/regression_tests/random_ray_adjoint_fixed_source/results_true.dat +++ b/tests/regression_tests/random_ray_adjoint_fixed_source/results_true.dat @@ -6,4 +6,4 @@ tally 2: 9.482551E+08 tally 3: 1.956327E+05 -7.654469E+09 +7.654468E+09 diff --git a/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat b/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat index a0d7fc545..c7584ab64 100644 --- a/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.796949E-01 1.055316E-02 +7.797820E-01 1.054725E-02 diff --git a/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat b/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat index ebf510cfc..d544a27df 100644 --- a/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.375068E-01 7.015839E-03 +7.356667E-01 6.637270E-03 diff --git a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat index 2f444fad3..75a10a224 100644 --- a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.499679E-01 8.107614E-03 +7.551716E-01 8.117378E-03 diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat b/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat index c6ce6aab9..f27ad46b4 100644 --- a/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat +++ b/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.152917E-01 1.430362E-02 +7.201808E-01 1.506596E-02 diff --git a/tests/regression_tests/random_ray_fixed_source_linear/linear/results_true.dat b/tests/regression_tests/random_ray_fixed_source_linear/linear/results_true.dat index 2fc08d0a4..e90d6bfdc 100644 --- a/tests/regression_tests/random_ray_fixed_source_linear/linear/results_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_linear/linear/results_true.dat @@ -1,6 +1,6 @@ tally 1: -2.339085E+00 -2.747304E-01 +2.339086E+00 +2.747305E-01 tally 2: 1.089827E-01 6.069324E-04 diff --git a/tests/regression_tests/random_ray_fixed_source_subcritical/flat/results_true.dat b/tests/regression_tests/random_ray_fixed_source_subcritical/flat/results_true.dat index 831eac501..4d2fb6c57 100644 --- a/tests/regression_tests/random_ray_fixed_source_subcritical/flat/results_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_subcritical/flat/results_true.dat @@ -83,7 +83,7 @@ tally 1: 0.000000E+00 0.000000E+00 0.000000E+00 -1.073356E+02 +1.073355E+02 4.630895E+02 1.263975E+01 6.427678E+00 @@ -107,7 +107,7 @@ tally 1: 2.388612E-03 5.941898E-01 1.414866E-02 -5.319555E+01 +5.319554E+01 1.134034E+02 1.967517E-01 1.551313E-03 @@ -122,7 +122,7 @@ tally 1: 8.044764E+01 2.602455E+02 3.474828E-01 -4.908567E-03 +4.908566E-03 9.665057E-01 3.797493E-02 1.561720E+02 diff --git a/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/results_true.dat b/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/results_true.dat index 49813144d..bf602d3e2 100644 --- a/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/results_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/results_true.dat @@ -23,7 +23,7 @@ tally 1: 0.000000E+00 0.000000E+00 0.000000E+00 -5.235812E+01 +5.235813E+01 1.099243E+02 0.000000E+00 0.000000E+00 @@ -72,12 +72,12 @@ tally 1: 0.000000E+00 0.000000E+00 9.495275E+01 -3.613372E+02 +3.613373E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -5.799250E+01 +5.799251E+01 1.356178E+02 0.000000E+00 0.000000E+00 @@ -86,7 +86,7 @@ tally 1: 1.066414E+02 4.570291E+02 1.254014E+01 -6.325640E+00 +6.325641E+00 3.052020E+01 3.746918E+01 4.977302E+01 @@ -107,7 +107,7 @@ tally 1: 2.371074E-03 5.920173E-01 1.404478E-02 -5.299862E+01 +5.299863E+01 1.125576E+02 1.959914E-01 1.539191E-03 @@ -118,11 +118,11 @@ tally 1: 5.781230E-02 1.341759E-04 1.430525E-01 -8.215326E-04 +8.215327E-04 7.995734E+01 2.570099E+02 3.452934E-01 -4.844058E-03 +4.844059E-03 9.604162E-01 3.747587E-02 1.556795E+02 diff --git a/tests/regression_tests/random_ray_halton_samples/results_true.dat b/tests/regression_tests/random_ray_halton_samples/results_true.dat index 7eb307da0..b62398935 100644 --- a/tests/regression_tests/random_ray_halton_samples/results_true.dat +++ b/tests/regression_tests/random_ray_halton_samples/results_true.dat @@ -21,7 +21,7 @@ tally 1: 3.807294E-03 2.376683E+00 1.151027E+00 -8.060902E-02 +8.060903E-02 1.323179E-03 1.961862E-01 7.837693E-03 @@ -109,7 +109,7 @@ tally 1: 1.195422E-03 1.864967E-01 7.080943E-03 -7.105765E+00 +7.105766E+00 1.025960E+01 8.287512E-02 1.396474E-03 @@ -133,9 +133,9 @@ tally 1: 7.031793E-01 4.562478E+00 4.165199E+00 -2.870213E+00 +2.870214E+00 1.650126E+00 -4.244068E-01 +4.244069E-01 3.608745E-02 1.032921E+00 2.137598E-01 @@ -151,7 +151,7 @@ tally 1: 1.251254E-03 1.906210E-01 7.411654E-03 -7.162706E+00 +7.162707E+00 1.042515E+01 8.273831E-02 1.391799E-03 diff --git a/tests/regression_tests/random_ray_k_eff/results_true.dat b/tests/regression_tests/random_ray_k_eff/results_true.dat index a21929d53..37eca77f3 100644 --- a/tests/regression_tests/random_ray_k_eff/results_true.dat +++ b/tests/regression_tests/random_ray_k_eff/results_true.dat @@ -24,8 +24,8 @@ tally 1: 7.808142E-02 1.242278E-03 1.900346E-01 -7.358490E-03 -7.134948E+00 +7.358491E-03 +7.134949E+00 1.034824E+01 8.272647E-02 1.391871E-03 @@ -41,7 +41,7 @@ tally 1: 3.449537E+01 1.764293E-01 6.225586E-03 -4.907292E-01 +4.907293E-01 4.816400E-02 7.567715E+00 1.145439E+01 @@ -114,7 +114,7 @@ tally 1: 8.322052E-02 1.408294E-03 2.025446E-01 -8.342070E-03 +8.342071E-03 2.094832E+01 8.816715E+01 3.234739E-02 @@ -150,15 +150,15 @@ tally 1: 7.951819E-02 1.286690E-03 1.935314E-01 -7.621556E-03 -7.119586E+00 +7.621557E-03 +7.119587E+00 1.030023E+01 8.428175E-02 1.442931E-03 2.051274E-01 8.547243E-03 2.046758E+01 -8.418767E+01 +8.418768E+01 3.181946E-02 2.034766E-04 7.873502E-02 diff --git a/tests/regression_tests/random_ray_k_eff_mesh/results_true.dat b/tests/regression_tests/random_ray_k_eff_mesh/results_true.dat index 535db3b55..83209044b 100644 --- a/tests/regression_tests/random_ray_k_eff_mesh/results_true.dat +++ b/tests/regression_tests/random_ray_k_eff_mesh/results_true.dat @@ -1,7 +1,7 @@ k-combined: 8.379203E-01 8.057199E-03 tally 1: -5.080171E+00 +5.080172E+00 5.167984E+00 1.880341E+00 7.079266E-01 @@ -16,7 +16,7 @@ tally 1: 1.692643E+00 5.794069E-01 5.445214E-02 -5.995212E-04 +5.995213E-04 1.325256E-01 3.551193E-03 2.372336E+00 @@ -35,10 +35,10 @@ tally 1: 8.394042E+01 3.100485E-02 1.932097E-04 -7.671933E-02 +7.671934E-02 1.182985E-03 1.313652E+01 -3.451847E+01 +3.451846E+01 1.764978E-01 6.230420E-03 4.909196E-01 @@ -56,7 +56,7 @@ tally 1: 0.000000E+00 0.000000E+00 1.820058E+00 -6.729238E-01 +6.729239E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -96,7 +96,7 @@ tally 1: 4.104063E-01 3.377132E-02 9.988468E-01 -2.000404E-01 +2.000405E-01 1.660506E+00 5.567967E-01 5.427391E-02 @@ -147,13 +147,13 @@ tally 1: 3.699815E-03 2.368737E+00 1.143184E+00 -7.950085E-02 +7.950086E-02 1.286135E-03 1.934892E-01 -7.618268E-03 +7.618269E-03 7.119767E+00 1.030095E+01 -8.427627E-02 +8.427628E-02 1.442764E-03 2.051141E-01 8.546249E-03 diff --git a/tests/regression_tests/random_ray_linear/linear/results_true.dat b/tests/regression_tests/random_ray_linear/linear/results_true.dat index 6617c7821..4c0e14370 100644 --- a/tests/regression_tests/random_ray_linear/linear/results_true.dat +++ b/tests/regression_tests/random_ray_linear/linear/results_true.dat @@ -24,7 +24,7 @@ tally 1: 5.733016E-01 1.643671E-02 1.395301E+00 -9.736091E-02 +9.736092E-02 4.539598E+01 1.030472E+02 5.263055E-01 @@ -44,7 +44,7 @@ tally 1: 2.008092E+00 2.022988E-01 4.188246E+01 -8.843468E+01 +8.843469E+01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -111,7 +111,7 @@ tally 1: 9.671931E-02 4.539193E+01 1.030326E+02 -5.345253E-01 +5.345254E-01 1.428719E-02 1.300944E+00 8.463057E-02 diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/results_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/results_true.dat index 2fc08d0a4..e90d6bfdc 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/results_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/results_true.dat @@ -1,6 +1,6 @@ tally 1: -2.339085E+00 -2.747304E-01 +2.339086E+00 +2.747305E-01 tally 2: 1.089827E-01 6.069324E-04 diff --git a/tests/regression_tests/reflective_plane/results_true.dat b/tests/regression_tests/reflective_plane/results_true.dat index a1acfaad7..a4d6edb67 100644 --- a/tests/regression_tests/reflective_plane/results_true.dat +++ b/tests/regression_tests/reflective_plane/results_true.dat @@ -1,2 +1,2 @@ k-combined: -2.276857E+00 8.776678E-03 +2.279066E+00 4.793565E-03 diff --git a/tests/regression_tests/resonance_scattering/results_true.dat b/tests/regression_tests/resonance_scattering/results_true.dat index 8316e720e..72f0933b8 100644 --- a/tests/regression_tests/resonance_scattering/results_true.dat +++ b/tests/regression_tests/resonance_scattering/results_true.dat @@ -1,2 +1,2 @@ k-combined: -1.462509E+00 2.205413E-02 +1.462428E+00 1.828903E-02 diff --git a/tests/regression_tests/rotation/results_true.dat b/tests/regression_tests/rotation/results_true.dat index 0fb8ba981..6db3d329a 100644 --- a/tests/regression_tests/rotation/results_true.dat +++ b/tests/regression_tests/rotation/results_true.dat @@ -1,2 +1,2 @@ k-combined: -4.175600E-01 1.117465E-02 +4.459219E-01 1.899168E-02 diff --git a/tests/regression_tests/salphabeta/results_true.dat b/tests/regression_tests/salphabeta/results_true.dat index d5c7f66e9..75a81075e 100644 --- a/tests/regression_tests/salphabeta/results_true.dat +++ b/tests/regression_tests/salphabeta/results_true.dat @@ -1,2 +1,2 @@ k-combined: -8.694866E-01 2.033328E-02 +8.628529E-01 3.120924E-02 diff --git a/tests/regression_tests/score_current/results_true.dat b/tests/regression_tests/score_current/results_true.dat index ff939301d..6bb74445c 100644 --- a/tests/regression_tests/score_current/results_true.dat +++ b/tests/regression_tests/score_current/results_true.dat @@ -1,274 +1,490 @@ k-combined: -2.298294E-01 3.256961E-01 +7.729082E-01 3.775399E-02 tally 1: 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.150000E-01 -2.753000E-03 -1.820000E-01 -6.756000E-03 +1.200000E-01 +2.924000E-03 +1.740000E-01 +6.270000E-03 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.110000E-01 -2.601000E-03 -1.530000E-01 -4.865000E-03 -1.910000E-01 -7.535000E-03 +1.200000E-01 +3.044000E-03 +1.510000E-01 +4.615000E-03 +1.710000E-01 +6.067000E-03 0.000000E+00 0.000000E+00 -7.100000E-02 -1.079000E-03 -1.500000E-01 -4.606000E-03 -1.820000E-01 -6.756000E-03 -1.150000E-01 -2.753000E-03 -1.610000E-01 -5.383000E-03 -1.230000E-01 -3.141000E-03 -0.000000E+00 -0.000000E+00 -0.000000E+00 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0.000000E+00 -1.820000E-01 -6.660000E-03 0.000000E+00 0.000000E+00 0.000000E+00 @@ -1901,11 +1917,11 @@ tally 2: 0.000000E+00 0.000000E+00 1.170000E-01 -2.789000E-03 +2.807000E-03 0.000000E+00 0.000000E+00 -1.300000E-01 -3.604000E-03 +1.760000E-01 +6.534000E-03 0.000000E+00 0.000000E+00 0.000000E+00 @@ -1916,32 +1932,16 @@ tally 2: 0.000000E+00 0.000000E+00 0.000000E+00 -1.120000E-01 -2.640000E-03 +6.000000E-02 +8.060000E-04 0.000000E+00 0.000000E+00 -1.430000E-01 -4.163000E-03 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -4.900000E-02 -5.630000E-04 -0.000000E+00 -0.000000E+00 -1.670000E-01 -5.653000E-03 -0.000000E+00 -0.000000E+00 -1.670000E-01 -5.701000E-03 +1.290000E-01 +3.487000E-03 +0.000000E+00 +0.000000E+00 +1.790000E-01 +6.747000E-03 0.000000E+00 0.000000E+00 0.000000E+00 diff --git a/tests/regression_tests/seed/results_true.dat b/tests/regression_tests/seed/results_true.dat index bcd711825..ff34071c1 100644 --- a/tests/regression_tests/seed/results_true.dat +++ b/tests/regression_tests/seed/results_true.dat @@ -1,2 +1,2 @@ k-combined: -3.069730E-01 2.632099E-03 +3.015003E-01 5.094212E-03 diff --git a/tests/regression_tests/source/results_true.dat b/tests/regression_tests/source/results_true.dat index 673d27c8a..951075bbb 100644 --- a/tests/regression_tests/source/results_true.dat +++ b/tests/regression_tests/source/results_true.dat @@ -1,2 +1,2 @@ k-combined: -2.959436E-01 2.782384E-03 +3.034717E-01 2.799386E-03 diff --git a/tests/regression_tests/source_file/results_true.dat b/tests/regression_tests/source_file/results_true.dat index 264e3d580..359e0526e 100644 --- a/tests/regression_tests/source_file/results_true.dat +++ b/tests/regression_tests/source_file/results_true.dat @@ -1,2 +1,2 @@ k-combined: -2.983135E-01 5.116978E-03 +2.827397E-01 1.150437E-03 diff --git a/tests/regression_tests/source_mcpl_file/results_true.dat b/tests/regression_tests/source_mcpl_file/results_true.dat index 264e3d580..3ba1a4520 100644 --- a/tests/regression_tests/source_mcpl_file/results_true.dat +++ b/tests/regression_tests/source_mcpl_file/results_true.dat @@ -1,2 +1,2 @@ k-combined: -2.983135E-01 5.116978E-03 +2.827397E-01 1.150438E-03 diff --git a/tests/regression_tests/sourcepoint_batch/results_true.dat b/tests/regression_tests/sourcepoint_batch/results_true.dat index 2770f25ed..3665bdd08 100644 --- a/tests/regression_tests/sourcepoint_batch/results_true.dat +++ b/tests/regression_tests/sourcepoint_batch/results_true.dat @@ -1,3 +1,3 @@ k-combined: -3.074376E-01 3.049465E-03 -3.667754E+00 -7.701697E+00 2.213664E+00 +2.920435E-01 9.109227E-04 +1.101997E+00 -8.197502E+00 4.294606E+00 diff --git a/tests/regression_tests/sourcepoint_latest/results_true.dat b/tests/regression_tests/sourcepoint_latest/results_true.dat index bbf03de94..97b997ae6 100644 --- a/tests/regression_tests/sourcepoint_latest/results_true.dat +++ b/tests/regression_tests/sourcepoint_latest/results_true.dat @@ -1,2 +1,2 @@ k-combined: -3.070134E-01 3.900396E-03 +2.940336E-01 7.338463E-04 diff --git a/tests/regression_tests/sourcepoint_restart/results_true.dat b/tests/regression_tests/sourcepoint_restart/results_true.dat index b6d85872d..c20b5f2a0 100644 --- a/tests/regression_tests/sourcepoint_restart/results_true.dat +++ b/tests/regression_tests/sourcepoint_restart/results_true.dat @@ -1,46 +1,14 @@ k-combined: -3.070134E-01 3.900396E-03 +2.940336E-01 7.338463E-04 tally 1: 1.300000E-02 -4.700000E-05 -5.741381E-03 -9.030024E-06 +3.900000E-05 +5.833114E-03 +7.476880E-06 0.000000E+00 0.000000E+00 -3.067112E-04 -9.407179E-08 -1.000000E-03 -1.000000E-06 -3.015814E-04 -9.095135E-08 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -2.600000E-02 -1.420000E-04 -1.268989E-02 -3.464490E-05 -0.000000E+00 -0.000000E+00 -2.948908E-04 -8.696057E-08 -1.000000E-03 -1.000000E-06 -1.535009E-03 -1.224718E-06 -1.000000E-03 -1.000000E-06 -0.000000E+00 -0.000000E+00 -3.200000E-02 -2.760000E-04 -1.248507E-02 -3.714039E-05 -0.000000E+00 -0.000000E+00 -9.208601E-04 -4.708050E-07 +1.164000E-03 +5.072152E-07 0.000000E+00 0.000000E+00 0.000000E+00 @@ -49,602 +17,26 @@ tally 1: 0.000000E+00 0.000000E+00 0.000000E+00 -1.900000E-02 -7.500000E-05 -8.218811E-03 -1.462963E-05 +2.100000E-02 +1.110000E-04 +1.108363E-02 +2.889480E-05 0.000000E+00 0.000000E+00 -9.070399E-04 -2.743247E-07 -0.000000E+00 -0.000000E+00 -9.047443E-04 -8.185622E-07 -1.000000E-03 -1.000000E-06 -0.000000E+00 -0.000000E+00 -1.200000E-02 -5.000000E-05 -3.938144E-03 -5.245641E-06 -0.000000E+00 -0.000000E+00 -3.067112E-04 -9.407179E-08 -1.000000E-03 -1.000000E-06 -5.897816E-04 -3.478423E-07 -0.000000E+00 -0.000000E+00 -2.948908E-04 -8.696057E-08 -2.000000E-02 -1.260000E-04 -9.079852E-03 -2.657486E-05 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 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bc56030e1..000000000 --- a/tests/regression_tests/statepoint_batch/geometry.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - - - - - diff --git a/tests/regression_tests/statepoint_batch/materials.xml b/tests/regression_tests/statepoint_batch/materials.xml deleted file mode 100644 index 2472a7471..000000000 --- a/tests/regression_tests/statepoint_batch/materials.xml +++ /dev/null @@ -1,9 +0,0 @@ - - - - - - - - - diff --git a/tests/regression_tests/statepoint_batch/results_true.dat b/tests/regression_tests/statepoint_batch/results_true.dat deleted file mode 100644 index f5c855d77..000000000 --- a/tests/regression_tests/statepoint_batch/results_true.dat +++ /dev/null @@ -1,2 +0,0 @@ -k-combined: -3.048864E-01 1.689118E-03 diff --git a/tests/regression_tests/statepoint_batch/settings.xml b/tests/regression_tests/statepoint_batch/settings.xml deleted file mode 100644 index e2f8dad47..000000000 --- a/tests/regression_tests/statepoint_batch/settings.xml +++ /dev/null @@ -1,17 +0,0 @@ - - - - - - eigenvalue - 10 - 5 - 1000 - - - - -4 -4 -4 4 4 4 - - - - diff --git a/tests/regression_tests/statepoint_batch/test.py b/tests/regression_tests/statepoint_batch/test.py deleted file mode 100644 index 323b28fc6..000000000 --- a/tests/regression_tests/statepoint_batch/test.py +++ /dev/null @@ -1,18 +0,0 @@ -from tests.testing_harness import TestHarness - - -class StatepointTestHarness(TestHarness): - def __init__(self): - super().__init__(None) - - def _test_output_created(self): - """Make sure statepoint files have been created.""" - sps = ('statepoint.03.h5', 'statepoint.06.h5', 'statepoint.09.h5') - for sp in sps: - self._sp_name = sp - TestHarness._test_output_created(self) - - -def test_statepoint_batch(): - harness = StatepointTestHarness() - harness.main() diff --git a/tests/regression_tests/statepoint_restart/results_true.dat b/tests/regression_tests/statepoint_restart/results_true.dat index aebc971f4..b919b3000 100644 --- 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0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.800986E-03 -1.622276E-06 -1.000000E-03 -1.000000E-06 -1.000000E-03 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00 @@ -1442,11 +1442,11 @@ tally 1: 0.000000E+00 0.000000E+00 tally 2: -5.818100E-01 -6.772558E-02 -6.344749E-01 -8.054355E-02 -3.690180E+00 -2.724752E+00 -4.102635E+01 -3.367908E+02 +5.554367E-01 +6.170503E-02 +6.055520E-01 +7.334109E-02 +3.526894E+00 +2.488065E+00 +3.925114E+01 +3.081807E+02 diff --git a/tests/regression_tests/statepoint_sourcesep/results_true.dat b/tests/regression_tests/statepoint_sourcesep/results_true.dat index bbf03de94..97b997ae6 100644 --- a/tests/regression_tests/statepoint_sourcesep/results_true.dat +++ b/tests/regression_tests/statepoint_sourcesep/results_true.dat @@ -1,2 +1,2 @@ k-combined: -3.070134E-01 3.900396E-03 +2.940336E-01 7.338463E-04 diff --git a/tests/regression_tests/stride/results_true.dat b/tests/regression_tests/stride/results_true.dat index a65411150..825de3766 100644 --- 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l11eivG9^A2FF@o(kK8lbM?n}(nd+t7C#e>`?H zC6C)gdGK=|xNVf6k)K$De&^fTD6DwFa;qE2&u7ybxseT<>-PJ~OtzUXh^T>XbIBxI74S-f2E^v>Q+dKd( z-#@rNdTB^j%8i$t=S}3$pUa_fFekOBW2V6=uy}!eJX0wPR=U(7 z-GrqAvaX#KlQAn0?px1zPh6=DK8ntz%zLklo>gGUN;pEc1HA7~%7f?O-XZe%u0Ozo*!suD$6BDRzI&-Os)jl?)epW= zAajWQhgQ*4brXM0B%Lphy-S|1Um@@I;ti|1A@|)`%!c%ldU<||3O|?Dx6d>(8*WqOWqHTV=3xy;CZ86jVurT+b7$HKF`5_`Nw|s zCnLDt5RY-ogE`f+u!SD1bE?i(0mBEu@)5VH!NR)jch+;&L*ETsZ=K&Ijb366otJAp zb3et;mrOSht=${GHkjXWR}q0>(fFnYN|~IQ2FaS-E9c_x}14*rw?z z_1rEB$ff2O)h%oXo<3{uJkAtEAAkAf(63CM{}BBFeofv_r(&0SeRb0`8L_nrx=$i| zi{LBIGqWl-cfcFT`Jh@L8Jz8i@!WGa8zu~T9*`UCN028cn+1oINp?V#ho7u4+8q@u zi7rN4EcyV0Yowc!Tou%aKSXt(h}%aSBCI7>rGYt>#|0UmPt5=8Uwkt9)`+BzTOMvS zA?J@0IrzU%f$Ob9HMHmZi3T90J;=TA(nS8|KQAgGAE_vFtM3g+IWAM#ZJ7#&+HWVu z?d$}WT8|d08uTK_je-4dT1`mu;JTW$H~f4FSu83N+s@z9HnINcka^L@?#mc>*_ib@ z+^G{BU1{I+=*bs&@`H#?^>`dG`D`|nsW=-ov*9{p`C#V!H$3kNkAXg9AK=U0HogCY z%<1VCe%Cn);+gElTQ}vwRK3W`+wyH7*3UF4+PVPTDhl8%PZmS>MO>C*yGV}Th~v+0 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b/tests/regression_tests/surface_tally/results_true.dat index 8b27fa192..70d5cad2c 100644 --- a/tests/regression_tests/surface_tally/results_true.dat +++ b/tests/regression_tests/surface_tally/results_true.dat @@ -1,52 +1,52 @@ mean,std. dev. -2.1200000e-02,1.8366636e-03 -7.4900000e-02,2.2083176e-03 -1.6220000e-01,2.8079253e-03 -6.4010000e-01,8.6838931e-03 -2.1000000e-03,3.7859389e-04 -5.6000000e-03,6.8637534e-04 -1.1700000e-02,1.4456832e-03 -4.1700000e-02,2.7041121e-03 -2.1200000e-02,1.8366636e-03 -7.4900000e-02,2.2083176e-03 -1.6220000e-01,2.8079253e-03 -6.4010000e-01,8.6838931e-03 -2.1000000e-03,3.7859389e-04 -5.6000000e-03,6.8637534e-04 -1.1700000e-02,1.4456832e-03 -4.1700000e-02,2.7041121e-03 -5.2000000e-03,5.9254629e-04 -3.9200000e-02,2.5508169e-03 -4.0200000e-02,1.9310331e-03 -4.1360000e-01,8.0072190e-03 -0.0000000e+00,0.0000000e+00 -1.9000000e-03,3.7859389e-04 +2.4100000e-02,2.1052844e-03 +6.7900000e-02,2.3211587e-03 +1.6860000e-01,4.4800794e-03 +6.4710000e-01,9.1826527e-03 +2.2000000e-03,3.8873013e-04 +5.5000000e-03,1.0979779e-03 +1.2500000e-02,1.5438048e-03 +4.4700000e-02,1.9035055e-03 +2.4100000e-02,2.1052844e-03 +6.7900000e-02,2.3211587e-03 +1.6860000e-01,4.4800794e-03 +6.4710000e-01,9.1826527e-03 +2.2000000e-03,3.8873013e-04 +5.5000000e-03,1.0979779e-03 +1.2500000e-02,1.5438048e-03 +4.4700000e-02,1.9035055e-03 +7.3000000e-03,9.8938814e-04 +3.6600000e-02,2.5086517e-03 +4.1600000e-02,2.4864075e-03 +4.2380000e-01,9.6087923e-03 1.0000000e-04,1.0000000e-04 -1.6400000e-02,1.2840907e-03 --5.2000000e-03,5.9254629e-04 --3.9200000e-02,2.5508169e-03 --4.0200000e-02,1.9310331e-03 --4.1360000e-01,8.0072190e-03 -0.0000000e+00,0.0000000e+00 --1.9000000e-03,3.7859389e-04 +1.5000000e-03,4.5338235e-04 +3.0000000e-04,1.5275252e-04 +1.7300000e-02,1.4609738e-03 +-7.3000000e-03,9.8938814e-04 +-3.6600000e-02,2.5086517e-03 +-4.1600000e-02,2.4864075e-03 +-4.2380000e-01,9.6087923e-03 -1.0000000e-04,1.0000000e-04 --1.6400000e-02,1.2840907e-03 -1.6000000e-02,2.1602469e-03 -3.5700000e-02,2.9441090e-03 -1.2200000e-01,3.5932035e-03 -2.2650000e-01,9.2463206e-03 +-1.5000000e-03,4.5338235e-04 +-3.0000000e-04,1.5275252e-04 +-1.7300000e-02,1.4609738e-03 +1.6800000e-02,1.5902481e-03 +3.1300000e-02,3.8094911e-03 +1.2700000e-01,5.0990195e-03 +2.2330000e-01,9.3631073e-03 2.1000000e-03,3.7859389e-04 -3.7000000e-03,8.1717671e-04 -1.1600000e-02,1.4772347e-03 -2.5300000e-02,1.9723083e-03 +4.0000000e-03,1.0540926e-03 +1.2200000e-02,1.6110728e-03 +2.7400000e-02,1.6613248e-03 0.0000000e+00,0.0000000e+00 --2.9700000e-02,2.4587711e-03 +-3.2000000e-02,1.5634719e-03 0.0000000e+00,0.0000000e+00 --3.5090000e-01,3.7161808e-03 +-3.5400000e-01,7.5938572e-03 0.0000000e+00,0.0000000e+00 --2.1000000e-03,4.8189441e-04 +-3.0000000e-03,6.4978629e-04 0.0000000e+00,0.0000000e+00 --2.1400000e-02,1.7397318e-03 +-2.1800000e-02,1.4892205e-03 0.0000000e+00,0.0000000e+00 0.0000000e+00,0.0000000e+00 0.0000000e+00,0.0000000e+00 diff --git a/tests/regression_tests/survival_biasing/results_true.dat b/tests/regression_tests/survival_biasing/results_true.dat index 740272201..932414e98 100644 --- a/tests/regression_tests/survival_biasing/results_true.dat +++ b/tests/regression_tests/survival_biasing/results_true.dat @@ -1,20 +1,20 @@ k-combined: -9.879232E-01 8.097582E-03 +9.517646E-01 1.303111E-02 tally 1: -4.295331E+01 -3.691096E+02 -1.802724E+01 -6.501934E+01 -2.193500E+00 -9.627609E-01 -1.893529E+00 -7.174104E-01 -4.902380E+00 -4.808570E+00 -3.418014E-02 -2.337353E-04 -3.667128E+08 -2.690758E+16 +4.164635E+01 +3.470110E+02 +1.724300E+01 +5.949580E+01 +2.124917E+00 +9.034789E-01 +1.844790E+00 +6.809026E-01 +4.784396E+00 +4.579552E+00 +3.348849E-02 +2.243613E-04 +3.573090E+08 +2.554338E+16 tally 2: -1.802724E+01 -6.501934E+01 +1.724300E+01 +5.949580E+01 diff --git a/tests/regression_tests/tallies/results_true.dat b/tests/regression_tests/tallies/results_true.dat index 3dda0f9b2..1d3aca4b0 100644 --- a/tests/regression_tests/tallies/results_true.dat +++ b/tests/regression_tests/tallies/results_true.dat @@ -1 +1 @@ -ddfbb0a6f5498eb8ff33bb10beb64e244b015861919eb4837bd82855e5fd87c3ff97dfa382d3d60afa81c48d9f857fba8e0b99263e7b35587f8adb75be1fc0ec \ No newline at end of file +d01c3accd5b4de2aa166a77df28cfe42f5738a44c2480752fcfae7564a507362fff006b6dffb7b1dfe248e14bacef0070cabacea5d75c5996653e5605f7c7384 \ No newline at end of file diff --git a/tests/regression_tests/tally_aggregation/results_true.dat b/tests/regression_tests/tally_aggregation/results_true.dat index 172adbfe1..ee6263373 100644 --- a/tests/regression_tests/tally_aggregation/results_true.dat +++ b/tests/regression_tests/tally_aggregation/results_true.dat @@ -1,97 +1,97 @@ -[[1.6001087e-05 5.4190949e-04] - [3.2669968e-01 1.7730523e-01] - [1.8149266e-02 7.1525113e-01]], [[1.6239097e-05 5.7499676e-04] - [3.1268633e-01 1.7004165e-01] - [1.8873778e-02 7.0217885e-01]], [[1.6693071e-05 5.4106379e-04] - [3.3370208e-01 1.8051505e-01] - [1.9081306e-02 7.3647547e-01]], [[1.6725399e-05 5.1680146e-04] - [3.2854628e-01 1.7757185e-01] - [1.9529646e-02 7.1005198e-01]][[2.4751834e-07 4.3304565e-05] - [8.6840718e-03 4.3442535e-03] - [3.7054051e-04 6.5678133e-03]], [[4.0830852e-07 4.9612204e-05] - [1.2104241e-02 5.9708675e-03] - [7.1398189e-04 8.2408482e-03]], [[2.6546344e-07 2.5234256e-05] - [6.5083211e-03 3.2185071e-03] - [4.2935150e-04 5.1707774e-03]], [[2.7845203e-07 3.4453402e-05] - [3.3125427e-03 1.7749508e-03] - [6.0407731e-04 7.5353872e-03]][[1.0455251e-06 8.1938339e-04] - [1.1392765e+00 5.6434761e-01] - [1.4142831e-06 5.1213654e-01]], [[2.2009815e-06 1.0418935e-03] - [1.4422554e-01 1.0070647e-01] - [3.9488382e-05 7.9236390e-01]], [[1.4606612e-05 2.2374470e-04] - [1.2962842e-02 2.9268594e-02] - [3.1339824e-04 1.1056439e+00]], [[4.7805535e-05 8.9749934e-05] - [5.1694597e-03 1.1111105e-02] - [7.5279695e-02 4.5381305e-01]][[1.4955183e-08 1.1461548e-05] - [1.6454649e-02 8.1236707e-03] - [2.0028007e-08 6.8264819e-03]], [[1.6334486e-07 7.7617340e-05] - [2.1161584e-03 1.4078445e-03] - [1.4742097e-05 6.9350862e-03]], [[1.7444757e-07 1.9026095e-06] - [1.4084092e-04 2.0345990e-04] - [5.9546175e-06 8.6038812e-03]], [[5.6449127e-07 1.0110585e-06] - [5.9158873e-05 1.2485325e-04] - [1.0936497e-03 5.0836702e-03]][[0.2866239 0.2725595]], [[0.2729156 0.258831 ]], [[0.2920724 0.2755922]], [[0.287667 0.2703207]], [[0.035617 0.2232707]], [[0.0353082 0.2224423]], [[0.0370072 0.2288263]], [[0.0363348 0.219573 ]], [[0.0033013 0.2850034]], [[0.0032726 0.2771099]], [[0.0034234 0.2951295]], [[0.0032935 0.2778935]], [[0.0193227 0.1122647]], [[0.0200799 0.1144123]], [[0.0202971 0.1179836]], [[0.0207973 0.1203534]][[0.0086351 0.0061876]], [[0.0120688 0.0074831]], [[0.0064221 0.0035246]], [[0.0030483 0.0024267]], [[0.0009185 0.0033896]], [[0.0009223 0.0039584]], [[0.0010541 0.0038599]], [[0.0012934 0.0028331]], [[6.5126963e-05 2.8486593e-03]], [[7.1110242e-05 4.3424340e-03]], [[5.8911409e-05 2.4296178e-03]], [[8.4278765e-05 6.4182190e-03]], [[0.0003712 0.0020298]], [[0.0007152 0.0036115]], [[0.0004298 0.0019677]], [[0.0006046 0.0021965]][[2.0694650e-04] - [4.2868191e-01] - [1.3029457e-01]], [[1.9694048e-04] - [4.0809445e-01] - [1.2345525e-01]], [[2.1012645e-04] - [4.3670571e-01] - [1.3074883e-01]], [[2.0641548e-04] - [4.3014207e-01] - [1.2763930e-01]], [[0.0002584] - [0.0608867] - [0.1977426]], [[0.0003026] - [0.0602368] - [0.1972111]], [[0.0002509] - [0.0624699] - [0.2031126]], [[0.0002322] - [0.0613385] - [0.1943371]], [[5.9349736e-05] - [1.0506741e-02] - [2.7773865e-01]], [[5.7855564e-05] - [1.0389781e-02] - [2.6993483e-01]], [[6.1819700e-05] - [1.0910874e-02] - [2.8758020e-01]], [[5.9326317e-05] - [1.0424040e-02] - [2.7070367e-01]], [[3.3192167e-05] - [3.9295320e-03] - [1.2762462e-01]], [[3.3882691e-05] - [4.0069157e-03] - [1.3045143e-01]], [[3.4882103e-05] - [4.1306182e-03] - [1.3411514e-01]], [[3.5598508e-05] - [4.2134987e-03] - [1.3690156e-01]][[6.4505980e-06] - [9.6369034e-03] - [4.4700460e-03]], [[8.2880772e-06] - [1.3456171e-02] - 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a/tests/regression_tests/tally_arithmetic/results_true.dat b/tests/regression_tests/tally_arithmetic/results_true.dat index 143930dd4..baa380587 100644 --- a/tests/regression_tests/tally_arithmetic/results_true.dat +++ b/tests/regression_tests/tally_arithmetic/results_true.dat @@ -1,49 +1,49 @@ -[2.04229e-07 1.28343e-13 1.79333e-04 1.12698e-10 1.89952e-07 1.51210e-07 - 1.66796e-04 1.32777e-04 6.13215e-03 3.85362e-09 3.14746e-03 1.97795e-09 - 5.70345e-03 4.54021e-03 2.92742e-03 2.33037e-03 2.10575e-07 1.28419e-13 - 1.84905e-04 1.12764e-10 1.89188e-07 1.50221e-07 1.66125e-04 1.31908e-04 - 6.32269e-03 3.85587e-09 3.24526e-03 1.97911e-09 5.68054e-03 4.51051e-03 - 2.91566e-03 2.31512e-03 1.96696e-07 1.26388e-13 1.72718e-04 1.10981e-10 - 1.91283e-07 1.53449e-07 1.67964e-04 1.34743e-04 5.90596e-03 3.79491e-09 - 3.03136e-03 1.94782e-09 5.74342e-03 4.60742e-03 2.94794e-03 2.36486e-03 - 2.06016e-07 1.35264e-13 1.80901e-04 1.18775e-10 2.05873e-07 1.65814e-07 - 1.80776e-04 1.45600e-04 6.18579e-03 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1.51361e-09 4.22399e-03 3.31252e-03 + 2.18374e-03 1.71253e-03 2.21146e-07 1.41349e-13 1.95297e-04 1.24828e-10 + 2.11844e-07 1.69398e-07 1.87083e-04 1.49598e-04 6.09339e-03 3.89470e-09 + 3.15020e-03 2.01351e-09 5.83710e-03 4.66754e-03 3.01770e-03 2.41305e-03 + 1.92872e-07 1.05908e-13 1.70328e-04 9.35293e-11 1.59466e-07 1.25399e-07 + 1.40827e-04 1.10741e-04 5.31433e-03 2.91817e-09 2.74744e-03 1.50865e-09 + 4.39388e-03 3.45520e-03 2.27158e-03 1.78629e-03 2.44601e-03 4.71663e-05 + 1.09430e-02 2.11013e-04 1.23573e-04 2.76181e-05 5.52841e-04 1.23558e-04 + 2.71755e-02 5.24023e-04 4.76200e-02 9.18253e-04 1.37291e-03 3.06841e-04 + 2.40577e-03 5.37681e-04 2.29014e-03 4.44674e-05 1.02456e-02 1.98938e-04 + 1.12524e-04 2.48126e-05 5.03411e-04 1.11007e-04 2.54438e-02 4.94038e-04 + 4.45855e-02 8.65710e-04 1.25016e-03 2.75671e-04 2.19067e-03 4.83061e-04 + 2.38500e-03 4.58053e-05 1.06700e-02 2.04924e-04 1.22899e-04 2.95267e-05 + 5.49826e-04 1.32097e-04 2.64977e-02 5.08903e-04 4.64323e-02 8.91758e-04 + 1.36542e-03 3.28045e-04 2.39265e-03 5.74839e-04 2.17094e-03 4.21772e-05 + 9.71236e-03 1.88693e-04 1.09358e-04 2.46984e-05 4.89245e-04 1.10496e-04 + 2.41194e-02 4.68594e-04 4.22648e-02 8.21124e-04 1.21498e-03 2.74402e-04 + 2.12902e-03 4.80839e-04][0.00608 0.00487 0.00314 0.00252 0.00422 0.00331 0.00218 0.00171 0.00584 + 0.00467 0.00302 0.00241 0.00439 0.00346 0.00227 0.00179 0.00137 0.00031 + 0.00241 0.00054 0.00125 0.00028 0.00219 0.00048 0.00137 0.00033 0.00239 + 0.00057 0.00121 0.00027 0.00213 0.00048][0.0002 0.00019 0.00327 0.00314 0.00017 0.00014 0.0027 0.00218 0.0002 + 0.00019 0.00315 0.00302 0.00017 0.00014 0.00275 0.00227 0.01094 0.00055 + 0.04762 0.00241 0.01025 0.0005 0.04459 0.00219 0.01067 0.00055 0.04643 + 0.00239 0.00971 0.00049 0.04226 0.00213][0.00314 0.00218 0.00302 0.00227 0.00241 0.00219 0.00239 0.00213] \ No newline at end of file diff --git a/tests/regression_tests/tally_assumesep/results_true.dat b/tests/regression_tests/tally_assumesep/results_true.dat index 9d7cbf9c3..c9ccf0928 100644 --- a/tests/regression_tests/tally_assumesep/results_true.dat +++ b/tests/regression_tests/tally_assumesep/results_true.dat @@ -1,11 +1,11 @@ k-combined: -5.683578E-01 1.129170E-02 +6.268465E-01 1.154810E-02 tally 1: -6.753950E+00 -9.188305E+00 +7.828708E+00 +1.230478E+01 tally 2: -2.278558E-01 -1.052944E-02 +2.582239E-01 +1.360117E-02 tally 3: -1.179091E+01 -2.795539E+01 +1.339335E+01 +3.663458E+01 diff --git a/tests/regression_tests/tally_nuclides/results_true.dat b/tests/regression_tests/tally_nuclides/results_true.dat index 7f9641fc8..93a0e03fb 100644 --- a/tests/regression_tests/tally_nuclides/results_true.dat +++ b/tests/regression_tests/tally_nuclides/results_true.dat @@ -1,28 +1,28 @@ k-combined: -1.132463E+00 5.721067E-02 +9.732610E-01 1.400780E-02 tally 1: -7.310528E+00 -1.080411E+01 -1.664215E+00 -5.567756E-01 -1.609340E+00 -5.205634E-01 -5.646313E+00 -6.459724E+00 -7.310528E+00 -1.080411E+01 -1.664215E+00 -5.567756E-01 -1.609340E+00 -5.205634E-01 -5.646313E+00 -6.459724E+00 +7.123025E+00 +1.021136E+01 +1.619905E+00 +5.258592E-01 +1.561322E+00 +4.881841E-01 +5.503120E+00 +6.105683E+00 +7.123025E+00 +1.021136E+01 +1.619905E+00 +5.258592E-01 +1.561322E+00 +4.881841E-01 +5.503120E+00 +6.105683E+00 tally 2: -7.310528E+00 -1.080411E+01 -1.664215E+00 -5.567756E-01 -1.609340E+00 -5.205634E-01 -5.646313E+00 -6.459724E+00 +7.123025E+00 +1.021136E+01 +1.619905E+00 +5.258592E-01 +1.561322E+00 +4.881841E-01 +5.503120E+00 +6.105683E+00 diff --git a/tests/regression_tests/tally_slice_merge/results_true.dat b/tests/regression_tests/tally_slice_merge/results_true.dat index 58b15fc18..4b2cbdf1a 100644 --- a/tests/regression_tests/tally_slice_merge/results_true.dat +++ b/tests/regression_tests/tally_slice_merge/results_true.dat @@ -1,45 +1,45 @@ cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 21 0.00e+00 6.25e-01 U235 fission 1.75e-01 1.20e-02 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 21 0.00e+00 6.25e-01 U235 nu-fission 4.26e-01 2.92e-02 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 21 0.00e+00 6.25e-01 U238 fission 2.41e-07 1.61e-08 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 21 0.00e+00 6.25e-01 U238 nu-fission 6.00e-07 4.01e-08 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 21 6.25e-01 2.00e+07 U235 fission 2.89e-02 2.07e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 21 6.25e-01 2.00e+07 U235 nu-fission 7.07e-02 5.06e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 21 6.25e-01 2.00e+07 U238 fission 1.41e-02 5.76e-04 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 21 6.25e-01 2.00e+07 U238 nu-fission 3.95e-02 1.90e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 27 0.00e+00 6.25e-01 U235 fission 1.51e-01 1.17e-02 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 27 0.00e+00 6.25e-01 U235 nu-fission 3.69e-01 2.86e-02 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 27 0.00e+00 6.25e-01 U238 fission 2.07e-07 1.47e-08 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 27 0.00e+00 6.25e-01 U238 nu-fission 5.17e-07 3.66e-08 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 27 6.25e-01 2.00e+07 U235 fission 2.57e-02 2.43e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 27 6.25e-01 2.00e+07 U235 nu-fission 6.30e-02 5.92e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 27 6.25e-01 2.00e+07 U238 fission 1.47e-02 1.41e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 27 6.25e-01 2.00e+07 U238 nu-fission 4.12e-02 4.02e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. -0 21 0.00e+00 6.25e-01 U235 fission 1.75e-01 1.20e-02 -1 21 0.00e+00 6.25e-01 U235 nu-fission 4.26e-01 2.92e-02 -2 21 0.00e+00 6.25e-01 U238 fission 2.41e-07 1.61e-08 -3 21 0.00e+00 6.25e-01 U238 nu-fission 6.00e-07 4.01e-08 -4 21 6.25e-01 2.00e+07 U235 fission 2.89e-02 2.07e-03 -5 21 6.25e-01 2.00e+07 U235 nu-fission 7.07e-02 5.06e-03 -6 21 6.25e-01 2.00e+07 U238 fission 1.41e-02 5.76e-04 -7 21 6.25e-01 2.00e+07 U238 nu-fission 3.95e-02 1.90e-03 -8 27 0.00e+00 6.25e-01 U235 fission 1.51e-01 1.17e-02 -9 27 0.00e+00 6.25e-01 U235 nu-fission 3.69e-01 2.86e-02 -10 27 0.00e+00 6.25e-01 U238 fission 2.07e-07 1.47e-08 -11 27 0.00e+00 6.25e-01 U238 nu-fission 5.17e-07 3.66e-08 -12 27 6.25e-01 2.00e+07 U235 fission 2.57e-02 2.43e-03 -13 27 6.25e-01 2.00e+07 U235 nu-fission 6.30e-02 5.92e-03 -14 27 6.25e-01 2.00e+07 U238 fission 1.47e-02 1.41e-03 -15 27 6.25e-01 2.00e+07 U238 nu-fission 4.12e-02 4.02e-03 +0 21 0.00e+00 6.25e-01 U235 fission 1.93e-01 1.92e-02 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 21 0.00e+00 6.25e-01 U235 nu-fission 4.70e-01 4.67e-02 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 21 0.00e+00 6.25e-01 U238 fission 2.65e-07 2.60e-08 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 21 0.00e+00 6.25e-01 U238 nu-fission 6.60e-07 6.47e-08 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 21 6.25e-01 2.00e+07 U235 fission 3.39e-02 1.53e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 21 6.25e-01 2.00e+07 U235 nu-fission 8.30e-02 3.75e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 21 6.25e-01 2.00e+07 U238 fission 1.70e-02 2.01e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 21 6.25e-01 2.00e+07 U238 nu-fission 4.76e-02 6.12e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 27 0.00e+00 6.25e-01 U235 fission 7.61e-02 5.84e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 27 0.00e+00 6.25e-01 U235 nu-fission 1.85e-01 1.42e-02 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 27 0.00e+00 6.25e-01 U238 fission 1.06e-07 7.62e-09 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 27 0.00e+00 6.25e-01 U238 nu-fission 2.64e-07 1.90e-08 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 27 6.25e-01 2.00e+07 U235 fission 1.69e-02 1.34e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 27 6.25e-01 2.00e+07 U235 nu-fission 4.15e-02 3.29e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 27 6.25e-01 2.00e+07 U238 fission 1.10e-02 1.69e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 27 6.25e-01 2.00e+07 U238 nu-fission 3.13e-02 5.35e-03 cell energy low [eV] energy high [eV] nuclide score mean std. dev. +0 21 0.00e+00 6.25e-01 U235 fission 1.93e-01 1.92e-02 +1 21 0.00e+00 6.25e-01 U235 nu-fission 4.70e-01 4.67e-02 +2 21 0.00e+00 6.25e-01 U238 fission 2.65e-07 2.60e-08 +3 21 0.00e+00 6.25e-01 U238 nu-fission 6.60e-07 6.47e-08 +4 21 6.25e-01 2.00e+07 U235 fission 3.39e-02 1.53e-03 +5 21 6.25e-01 2.00e+07 U235 nu-fission 8.30e-02 3.75e-03 +6 21 6.25e-01 2.00e+07 U238 fission 1.70e-02 2.01e-03 +7 21 6.25e-01 2.00e+07 U238 nu-fission 4.76e-02 6.12e-03 +8 27 0.00e+00 6.25e-01 U235 fission 7.61e-02 5.84e-03 +9 27 0.00e+00 6.25e-01 U235 nu-fission 1.85e-01 1.42e-02 +10 27 0.00e+00 6.25e-01 U238 fission 1.06e-07 7.62e-09 +11 27 0.00e+00 6.25e-01 U238 nu-fission 2.64e-07 1.90e-08 +12 27 6.25e-01 2.00e+07 U235 fission 1.69e-02 1.34e-03 +13 27 6.25e-01 2.00e+07 U235 nu-fission 4.15e-02 3.29e-03 +14 27 6.25e-01 2.00e+07 U238 fission 1.10e-02 1.69e-03 +15 27 6.25e-01 2.00e+07 U238 nu-fission 3.13e-02 5.35e-03 sum(distribcell) energy low [eV] energy high [eV] nuclide score mean std. dev. 0 (0, 100, 2000, 30000) 0.00e+00 6.25e-01 U235 fission 0.00e+00 0.00e+00 1 (0, 100, 2000, 30000) 0.00e+00 6.25e-01 U235 nu-fission 0.00e+00 0.00e+00 2 (0, 100, 2000, 30000) 0.00e+00 6.25e-01 U238 fission 0.00e+00 0.00e+00 3 (0, 100, 2000, 30000) 0.00e+00 6.25e-01 U238 nu-fission 0.00e+00 0.00e+00 -4 (0, 100, 2000, 30000) 6.25e-01 2.00e+07 U235 fission 9.53e-07 9.53e-07 -5 (0, 100, 2000, 30000) 6.25e-01 2.00e+07 U235 nu-fission 2.37e-06 2.37e-06 -6 (0, 100, 2000, 30000) 6.25e-01 2.00e+07 U238 fission 1.25e-08 1.25e-08 -7 (0, 100, 2000, 30000) 6.25e-01 2.00e+07 U238 nu-fission 3.15e-08 3.15e-08 +4 (0, 100, 2000, 30000) 6.25e-01 2.00e+07 U235 fission 0.00e+00 0.00e+00 +5 (0, 100, 2000, 30000) 6.25e-01 2.00e+07 U235 nu-fission 0.00e+00 0.00e+00 +6 (0, 100, 2000, 30000) 6.25e-01 2.00e+07 U238 fission 0.00e+00 0.00e+00 +7 (0, 100, 2000, 30000) 6.25e-01 2.00e+07 U238 nu-fission 0.00e+00 0.00e+00 8 (500, 5000, 50000) 0.00e+00 6.25e-01 U235 fission 0.00e+00 0.00e+00 9 (500, 5000, 50000) 0.00e+00 6.25e-01 U235 nu-fission 0.00e+00 0.00e+00 10 (500, 5000, 50000) 0.00e+00 6.25e-01 U238 fission 0.00e+00 0.00e+00 @@ -49,19 +49,19 @@ 14 (500, 5000, 50000) 6.25e-01 2.00e+07 U238 fission 0.00e+00 0.00e+00 15 (500, 5000, 50000) 6.25e-01 2.00e+07 U238 nu-fission 0.00e+00 0.00e+00 sum(mesh) energy low [eV] energy high [eV] nuclide score mean std. dev. -0 ((1, 1), (1, 2)) 0.00e+00 6.25e-01 U235 fission 6.73e-03 3.04e-03 -1 ((1, 1), (1, 2)) 0.00e+00 6.25e-01 U235 nu-fission 1.64e-02 7.40e-03 -2 ((1, 1), (1, 2)) 0.00e+00 6.25e-01 U238 fission 8.80e-09 3.84e-09 -3 ((1, 1), (1, 2)) 0.00e+00 6.25e-01 U238 nu-fission 2.19e-08 9.56e-09 -4 ((1, 1), (1, 2)) 6.25e-01 2.00e+07 U235 fission 9.89e-04 3.53e-04 -5 ((1, 1), (1, 2)) 6.25e-01 2.00e+07 U235 nu-fission 2.42e-03 8.60e-04 -6 ((1, 1), (1, 2)) 6.25e-01 2.00e+07 U238 fission 5.01e-04 2.13e-04 -7 ((1, 1), (1, 2)) 6.25e-01 2.00e+07 U238 nu-fission 1.36e-03 5.86e-04 -8 ((2, 1), (2, 2)) 0.00e+00 6.25e-01 U235 fission 1.63e-02 4.21e-03 -9 ((2, 1), (2, 2)) 0.00e+00 6.25e-01 U235 nu-fission 3.98e-02 1.02e-02 -10 ((2, 1), (2, 2)) 0.00e+00 6.25e-01 U238 fission 2.28e-08 5.90e-09 -11 ((2, 1), (2, 2)) 0.00e+00 6.25e-01 U238 nu-fission 5.67e-08 1.47e-08 -12 ((2, 1), (2, 2)) 6.25e-01 2.00e+07 U235 fission 1.79e-03 4.31e-04 -13 ((2, 1), (2, 2)) 6.25e-01 2.00e+07 U235 nu-fission 4.37e-03 1.05e-03 -14 ((2, 1), (2, 2)) 6.25e-01 2.00e+07 U238 fission 7.51e-04 2.51e-04 -15 ((2, 1), (2, 2)) 6.25e-01 2.00e+07 U238 nu-fission 2.02e-03 6.71e-04 +0 ((1, 1), (1, 2)) 0.00e+00 6.25e-01 U235 fission 1.94e-03 1.03e-03 +1 ((1, 1), (1, 2)) 0.00e+00 6.25e-01 U235 nu-fission 4.74e-03 2.50e-03 +2 ((1, 1), (1, 2)) 0.00e+00 6.25e-01 U238 fission 2.74e-09 1.42e-09 +3 ((1, 1), (1, 2)) 0.00e+00 6.25e-01 U238 nu-fission 6.83e-09 3.53e-09 +4 ((1, 1), (1, 2)) 6.25e-01 2.00e+07 U235 fission 9.02e-04 3.69e-04 +5 ((1, 1), (1, 2)) 6.25e-01 2.00e+07 U235 nu-fission 2.24e-03 9.12e-04 +6 ((1, 1), (1, 2)) 6.25e-01 2.00e+07 U238 fission 1.44e-03 8.42e-04 +7 ((1, 1), (1, 2)) 6.25e-01 2.00e+07 U238 nu-fission 4.37e-03 2.64e-03 +8 ((2, 1), (2, 2)) 0.00e+00 6.25e-01 U235 fission 1.27e-02 2.76e-03 +9 ((2, 1), (2, 2)) 0.00e+00 6.25e-01 U235 nu-fission 3.09e-02 6.72e-03 +10 ((2, 1), (2, 2)) 0.00e+00 6.25e-01 U238 fission 1.70e-08 3.57e-09 +11 ((2, 1), (2, 2)) 0.00e+00 6.25e-01 U238 nu-fission 4.25e-08 8.90e-09 +12 ((2, 1), (2, 2)) 6.25e-01 2.00e+07 U235 fission 1.43e-03 1.69e-04 +13 ((2, 1), (2, 2)) 6.25e-01 2.00e+07 U235 nu-fission 3.52e-03 4.20e-04 +14 ((2, 1), (2, 2)) 6.25e-01 2.00e+07 U238 fission 1.37e-03 2.98e-04 +15 ((2, 1), (2, 2)) 6.25e-01 2.00e+07 U238 nu-fission 4.16e-03 1.08e-03 diff --git a/tests/regression_tests/torus/results_true.dat b/tests/regression_tests/torus/results_true.dat index 42fb209cc..84cd3c7a4 100644 --- a/tests/regression_tests/torus/results_true.dat +++ b/tests/regression_tests/torus/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.667201E-01 1.136882E-02 +7.666453E-01 1.478848E-02 diff --git a/tests/regression_tests/trace/results_true.dat b/tests/regression_tests/trace/results_true.dat index bbf03de94..97b997ae6 100644 --- a/tests/regression_tests/trace/results_true.dat +++ b/tests/regression_tests/trace/results_true.dat @@ -1,2 +1,2 @@ k-combined: -3.070134E-01 3.900396E-03 +2.940336E-01 7.338463E-04 diff --git a/tests/regression_tests/track_output/results_true.dat b/tests/regression_tests/track_output/results_true.dat index 148b54a30..205ac3eec 100644 --- a/tests/regression_tests/track_output/results_true.dat +++ b/tests/regression_tests/track_output/results_true.dat @@ -143,76 +143,74 @@ neutron [((-9.469716e-01, -2.580266e-01, 1.414357e-01), (1.438873e-01, 2.365819e ((-3.920090e+00, -9.211794e-01, 2.908406e+00), (9.094673e-01, -3.659267e-01, -1.974002e-01), 9.547085e+00, 1.260840e-07, 1.000000e+00, 23, 2387, 1) ((-3.729948e+00, -9.976834e-01, 2.867135e+00), (-2.916959e-01, -6.494657e-01, -7.022164e-01), 8.590591e+00, 1.750036e-07, 1.000000e+00, 23, 2387, 1) ((-3.744933e+00, -1.031047e+00, 2.831062e+00), (-2.916959e-01, -6.494657e-01, -7.022164e-01), 8.590591e+00, 1.876753e-07, 0.000000e+00, 23, 2387, 1)] -neutron [((6.474155e+00, -5.192870e+00, 5.413003e+00), (-9.112559e-01, 3.950037e-01, 1.165536e-01), 2.052226e+06, 4.450859e-05, 1.000000e+00, 21, 2367, 2) - ((6.037250e+00, -5.003484e+00, 5.468885e+00), (-9.112559e-01, 3.950037e-01, 1.165536e-01), 2.052226e+06, 4.450883e-05, 1.000000e+00, 22, 2367, 3) - ((5.942573e+00, -4.962444e+00, 5.480995e+00), (-9.112559e-01, 3.950037e-01, 1.165536e-01), 2.052226e+06, 4.450889e-05, 1.000000e+00, 23, 2367, 1) - ((5.861800e+00, -4.927431e+00, 5.491326e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.450893e-05, 1.000000e+00, 23, 2367, 1) - ((5.725160e+00, -4.971424e+00, 5.491002e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.450903e-05, 1.000000e+00, 23, 2366, 1) - ((5.494150e+00, -5.045802e+00, 5.490454e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.450919e-05, 1.000000e+00, 22, 2366, 3) - ((5.392865e+00, -5.078412e+00, 5.490213e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.450927e-05, 1.000000e+00, 21, 2366, 2) - ((4.612759e+00, -5.329579e+00, 5.488362e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.450982e-05, 1.000000e+00, 22, 2366, 3) - ((4.511474e+00, -5.362189e+00, 5.488121e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.450989e-05, 1.000000e+00, 23, 2366, 1) - ((4.089400e+00, -5.498082e+00, 5.487119e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.451019e-05, 1.000000e+00, 23, 2365, 1) - ((3.384113e+00, -5.725160e+00, 5.485445e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.451069e-05, 1.000000e+00, 23, 2351, 1) - ((2.453640e+00, -6.024740e+00, 5.483237e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.451136e-05, 1.000000e+00, 23, 2350, 1) - ((2.086813e+00, -6.142846e+00, 5.482366e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.451162e-05, 1.000000e+00, 22, 2350, 3) - ((1.993594e+00, -6.172859e+00, 5.482145e+00), (-9.518772e-01, -3.064714e-01, -2.259335e-03), 1.141417e+06, 4.451168e-05, 1.000000e+00, 21, 2350, 2) - ((1.325704e+00, -6.387896e+00, 5.480560e+00), (8.986086e-01, -4.380574e-01, -2.466265e-02), 9.775839e+05, 4.451216e-05, 1.000000e+00, 21, 2350, 2) - ((2.061403e+00, -6.746538e+00, 5.460368e+00), (-7.778764e-01, 2.051975e-01, -5.939716e-01), 7.813219e+05, 4.451276e-05, 1.000000e+00, 21, 2350, 2) - ((1.122794e+00, -6.498940e+00, 4.743664e+00), (-7.778764e-01, 2.051975e-01, -5.939716e-01), 7.813219e+05, 4.451375e-05, 1.000000e+00, 22, 2350, 3) - ((1.036483e+00, -6.476172e+00, 4.677758e+00), (-7.778764e-01, 2.051975e-01, -5.939716e-01), 7.813219e+05, 4.451384e-05, 1.000000e+00, 23, 2350, 1) - ((8.178800e-01, -6.418507e+00, 4.510837e+00), (-7.778764e-01, 2.051975e-01, -5.939716e-01), 7.813219e+05, 4.451407e-05, 1.000000e+00, 23, 2349, 1) - ((5.725264e-01, -6.353784e+00, 4.323490e+00), (-7.778764e-01, 2.051975e-01, -5.939716e-01), 7.813219e+05, 4.451432e-05, 1.000000e+00, 22, 2349, 3) - ((4.668297e-01, -6.325902e+00, 4.242782e+00), (-7.778764e-01, 2.051975e-01, -5.939716e-01), 7.813219e+05, 4.451444e-05, 1.000000e+00, 21, 2349, 2) - ((-2.989816e-01, -6.123888e+00, 3.658023e+00), (-7.778764e-01, 2.051975e-01, -5.939716e-01), 7.813219e+05, 4.451524e-05, 1.000000e+00, 22, 2349, 3) - ((-4.046782e-01, -6.096006e+00, 3.577315e+00), (-7.778764e-01, 2.051975e-01, -5.939716e-01), 7.813219e+05, 4.451535e-05, 1.000000e+00, 23, 2349, 1) - ((-8.040445e-01, -5.990656e+00, 3.272367e+00), (-7.989001e-01, -1.890553e-01, -5.709787e-01), 6.637114e+05, 4.451577e-05, 1.000000e+00, 23, 2349, 1) - ((-8.178800e-01, -5.993930e+00, 3.262478e+00), (-7.989001e-01, -1.890553e-01, -5.709787e-01), 6.637114e+05, 4.451579e-05, 1.000000e+00, 23, 2348, 1) - ((-1.077910e+00, -6.055465e+00, 3.076633e+00), (-4.487118e-01, 1.670254e-01, -8.779295e-01), 4.550608e+05, 4.451608e-05, 1.000000e+00, 23, 2348, 1) - ((-1.215611e+00, -6.004208e+00, 2.807214e+00), (7.872329e-01, 4.481433e-01, -4.235941e-01), 3.544207e+03, 4.451641e-05, 1.000000e+00, 23, 2348, 1) - ((-1.100296e+00, -5.938564e+00, 2.745166e+00), (8.468456e-01, 5.310954e-01, 2.811230e-02), 2.812308e+03, 4.451819e-05, 1.000000e+00, 23, 2348, 1) - ((-8.178800e-01, -5.761448e+00, 2.754541e+00), (8.468456e-01, 5.310954e-01, 2.811230e-02), 2.812308e+03, 4.452273e-05, 1.000000e+00, 23, 2349, 1) - ((-7.600184e-01, -5.725160e+00, 2.756462e+00), (8.468456e-01, 5.310954e-01, 2.811230e-02), 2.812308e+03, 4.452366e-05, 1.000000e+00, 23, 2363, 1) - ((-2.947156e-01, -5.433347e+00, 2.771908e+00), (8.468456e-01, 5.310954e-01, 2.811230e-02), 2.812308e+03, 4.453115e-05, 1.000000e+00, 22, 2363, 3) - ((-2.073333e-01, -5.378546e+00, 2.774809e+00), (8.468456e-01, 5.310954e-01, 2.811230e-02), 2.812308e+03, 4.453256e-05, 1.000000e+00, 21, 2363, 2) - ((-1.746705e-01, -5.358062e+00, 2.775893e+00), (5.278774e-01, 5.459205e-01, 6.506276e-01), 2.806481e+03, 4.453309e-05, 1.000000e+00, 21, 2363, 2) - ((-8.681718e-02, -5.267205e+00, 2.884176e+00), (-8.975500e-01, 8.968076e-04, -4.409119e-01), 2.764929e+03, 4.453536e-05, 1.000000e+00, 21, 2363, 2) - ((-3.684221e-01, -5.266924e+00, 2.745840e+00), (-8.975500e-01, 8.968076e-04, -4.409119e-01), 2.764929e+03, 4.453967e-05, 1.000000e+00, 22, 2363, 3) - ((-4.840903e-01, -5.266809e+00, 2.689019e+00), (-8.975500e-01, 8.968076e-04, -4.409119e-01), 2.764929e+03, 4.454144e-05, 1.000000e+00, 23, 2363, 1) - ((-8.178800e-01, -5.266475e+00, 2.525049e+00), (-8.975500e-01, 8.968076e-04, -4.409119e-01), 2.764929e+03, 4.454656e-05, 1.000000e+00, 23, 2362, 1) - ((-1.151175e+00, -5.266142e+00, 2.361321e+00), (-8.975500e-01, 8.968076e-04, -4.409119e-01), 2.764929e+03, 4.455166e-05, 1.000000e+00, 22, 2362, 3) - ((-1.266464e+00, -5.266027e+00, 2.304687e+00), (-8.975500e-01, 8.968076e-04, -4.409119e-01), 2.764929e+03, 4.455343e-05, 1.000000e+00, 21, 2362, 2) - ((-2.005772e+00, -5.265288e+00, 1.941509e+00), (-8.975500e-01, 8.968076e-04, -4.409119e-01), 2.764929e+03, 4.456475e-05, 1.000000e+00, 22, 2362, 3) - ((-2.121061e+00, -5.265173e+00, 1.884875e+00), (-8.975500e-01, 8.968076e-04, -4.409119e-01), 2.764929e+03, 4.456652e-05, 1.000000e+00, 23, 2362, 1) - ((-2.393759e+00, -5.264900e+00, 1.750915e+00), (-9.607392e-01, -1.749373e-01, 2.153533e-01), 1.619469e+03, 4.457070e-05, 1.000000e+00, 23, 2362, 1) - ((-2.453640e+00, -5.275804e+00, 1.764337e+00), (-9.607392e-01, -1.749373e-01, 2.153533e-01), 1.619469e+03, 4.457182e-05, 1.000000e+00, 23, 2361, 1) - ((-2.470658e+00, -5.278903e+00, 1.768152e+00), (-6.728606e-01, -2.916408e-01, -6.798561e-01), 4.873672e+02, 4.457214e-05, 1.000000e+00, 23, 2361, 1) - ((-3.463692e+00, -5.709318e+00, 7.647939e-01), (-2.249302e-01, -9.330150e-01, -2.808728e-01), 1.790901e+02, 4.462047e-05, 1.000000e+00, 23, 2361, 1) - ((-3.467511e+00, -5.725160e+00, 7.600247e-01), (-2.249302e-01, -9.330150e-01, -2.808728e-01), 1.790901e+02, 4.462139e-05, 1.000000e+00, 23, 2347, 1) - ((-3.533785e+00, -6.000066e+00, 6.772677e-01), (-2.249302e-01, -9.330150e-01, -2.808728e-01), 1.790901e+02, 4.463730e-05, 1.000000e+00, 22, 2347, 3) - ((-3.562245e+00, -6.118119e+00, 6.417291e-01), (-2.249302e-01, -9.330150e-01, -2.808728e-01), 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1) + ((7.180267e+00, -1.104227e+01, 4.555995e+00), (5.568446e-01, -6.706436e-01, -4.900625e-01), 5.560680e-02, 5.318772e-05, 1.000000e+00, 23, 2311, 1) + ((7.207392e+00, -1.107494e+01, 4.532123e+00), (9.936512e-01, 4.529367e-02, -1.029847e-01), 8.142074e-02, 5.333706e-05, 1.000000e+00, 23, 2311, 1) + ((7.252245e+00, -1.107290e+01, 4.527474e+00), (9.936512e-01, 4.529367e-02, -1.029847e-01), 8.142074e-02, 5.345144e-05, 0.000000e+00, 23, 2311, 1)] diff --git a/tests/regression_tests/translation/results_true.dat b/tests/regression_tests/translation/results_true.dat index f832aa296..6e03d2224 100644 --- a/tests/regression_tests/translation/results_true.dat +++ b/tests/regression_tests/translation/results_true.dat @@ -1,2 +1,2 @@ k-combined: -4.087580E-01 4.466279E-03 +4.076610E-01 6.454244E-03 diff --git a/tests/regression_tests/trigger_batch_interval/results_true.dat b/tests/regression_tests/trigger_batch_interval/results_true.dat index 0571d6c4f..92fa99d87 100644 --- a/tests/regression_tests/trigger_batch_interval/results_true.dat +++ b/tests/regression_tests/trigger_batch_interval/results_true.dat @@ -1,28 +1,28 @@ k-combined: -9.767929E-01 5.327552E-03 +9.863217E-01 6.499354E-03 tally 1: -1.405471E+01 -1.976444E+01 -3.186139E+00 -1.015515E+00 -3.088643E+00 -9.542994E-01 -1.086857E+01 -1.182011E+01 -1.405471E+01 -1.976444E+01 -3.186139E+00 -1.015515E+00 -3.088643E+00 -9.542994E-01 -1.086857E+01 -1.182011E+01 +1.423436E+01 +2.027258E+01 +3.223740E+00 +1.039872E+00 +3.125016E+00 +9.771709E-01 +1.101062E+01 +1.212977E+01 +1.423436E+01 +2.027258E+01 +3.223740E+00 +1.039872E+00 +3.125016E+00 +9.771709E-01 +1.101062E+01 +1.212977E+01 tally 2: -1.405471E+01 -1.976444E+01 -3.186139E+00 -1.015515E+00 -3.088643E+00 -9.542994E-01 -1.086857E+01 -1.182011E+01 +1.423436E+01 +2.027258E+01 +3.223740E+00 +1.039872E+00 +3.125016E+00 +9.771709E-01 +1.101062E+01 +1.212977E+01 diff --git a/tests/regression_tests/trigger_no_batch_interval/results_true.dat b/tests/regression_tests/trigger_no_batch_interval/results_true.dat index 0571d6c4f..92fa99d87 100644 --- a/tests/regression_tests/trigger_no_batch_interval/results_true.dat +++ b/tests/regression_tests/trigger_no_batch_interval/results_true.dat @@ -1,28 +1,28 @@ k-combined: -9.767929E-01 5.327552E-03 +9.863217E-01 6.499354E-03 tally 1: -1.405471E+01 -1.976444E+01 -3.186139E+00 -1.015515E+00 -3.088643E+00 -9.542994E-01 -1.086857E+01 -1.182011E+01 -1.405471E+01 -1.976444E+01 -3.186139E+00 -1.015515E+00 -3.088643E+00 -9.542994E-01 -1.086857E+01 -1.182011E+01 +1.423436E+01 +2.027258E+01 +3.223740E+00 +1.039872E+00 +3.125016E+00 +9.771709E-01 +1.101062E+01 +1.212977E+01 +1.423436E+01 +2.027258E+01 +3.223740E+00 +1.039872E+00 +3.125016E+00 +9.771709E-01 +1.101062E+01 +1.212977E+01 tally 2: -1.405471E+01 -1.976444E+01 -3.186139E+00 -1.015515E+00 -3.088643E+00 -9.542994E-01 -1.086857E+01 -1.182011E+01 +1.423436E+01 +2.027258E+01 +3.223740E+00 +1.039872E+00 +3.125016E+00 +9.771709E-01 +1.101062E+01 +1.212977E+01 diff --git a/tests/regression_tests/trigger_no_status/results_true.dat b/tests/regression_tests/trigger_no_status/results_true.dat index fb6c0086a..a62e1b3fe 100644 --- a/tests/regression_tests/trigger_no_status/results_true.dat +++ b/tests/regression_tests/trigger_no_status/results_true.dat @@ -1,28 +1,28 @@ k-combined: -9.682315E-01 3.302924E-03 +9.858966E-01 1.500542E-02 tally 1: -7.046510E+00 -9.932168E+00 -1.591675E+00 -5.067777E-01 -1.541572E+00 -4.753743E-01 -5.454835E+00 -5.951990E+00 -7.046510E+00 -9.932168E+00 -1.591675E+00 -5.067777E-01 -1.541572E+00 -4.753743E-01 -5.454835E+00 -5.951990E+00 +7.081828E+00 +1.003709E+01 +1.607382E+00 +5.171386E-01 +1.559242E+00 +4.866413E-01 +5.474447E+00 +5.997737E+00 +7.081828E+00 +1.003709E+01 +1.607382E+00 +5.171386E-01 +1.559242E+00 +4.866413E-01 +5.474447E+00 +5.997737E+00 tally 2: -7.046510E+00 -9.932168E+00 -1.591675E+00 -5.067777E-01 -1.541572E+00 -4.753743E-01 -5.454835E+00 -5.951990E+00 +7.081828E+00 +1.003709E+01 +1.607382E+00 +5.171386E-01 +1.559242E+00 +4.866413E-01 +5.474447E+00 +5.997737E+00 diff --git a/tests/regression_tests/trigger_statepoint_restart/inputs_true.dat b/tests/regression_tests/trigger_statepoint_restart/inputs_true.dat index 01755ad8b..59a829700 100644 --- a/tests/regression_tests/trigger_statepoint_restart/inputs_true.dat +++ b/tests/regression_tests/trigger_statepoint_restart/inputs_true.dat @@ -16,7 +16,7 @@ 15 10 - 0.003 + 0.002 std_dev diff --git a/tests/regression_tests/trigger_statepoint_restart/results_true.dat b/tests/regression_tests/trigger_statepoint_restart/results_true.dat index 3e6619d74..3cb1e230d 100644 --- a/tests/regression_tests/trigger_statepoint_restart/results_true.dat +++ b/tests/regression_tests/trigger_statepoint_restart/results_true.dat @@ -1,5 +1,5 @@ k-combined: -3.014717E-01 2.864764E-03 +2.948661E-01 1.949846E-03 tally 1: -8.946107E+01 -7.281263E+02 +5.515170E+01 +4.349007E+02 diff --git a/tests/regression_tests/trigger_statepoint_restart/test.py b/tests/regression_tests/trigger_statepoint_restart/test.py index 8144c1d0b..b242f7f1c 100644 --- a/tests/regression_tests/trigger_statepoint_restart/test.py +++ b/tests/regression_tests/trigger_statepoint_restart/test.py @@ -29,7 +29,7 @@ def model(): settings.inactive = 10 settings.particles = 400 # Choose a sufficiently low threshold to enable use of trigger - settings.keff_trigger = {'type': 'std_dev', 'threshold': 0.003} + settings.keff_trigger = {'type': 'std_dev', 'threshold': 0.002} settings.trigger_max_batches = 1000 settings.trigger_batch_interval = 1 settings.trigger_active = True @@ -41,10 +41,10 @@ def model(): tallies = openmc.Tallies([t]) # Put it all together - model = openmc.model.Model(materials=materials, - geometry=geometry, - settings=settings, - tallies=tallies) + model = openmc.Model(materials=materials, + geometry=geometry, + settings=settings, + tallies=tallies) return model diff --git a/tests/regression_tests/trigger_tallies/results_true.dat b/tests/regression_tests/trigger_tallies/results_true.dat index 0571d6c4f..92fa99d87 100644 --- a/tests/regression_tests/trigger_tallies/results_true.dat +++ b/tests/regression_tests/trigger_tallies/results_true.dat @@ -1,28 +1,28 @@ k-combined: -9.767929E-01 5.327552E-03 +9.863217E-01 6.499354E-03 tally 1: -1.405471E+01 -1.976444E+01 -3.186139E+00 -1.015515E+00 -3.088643E+00 -9.542994E-01 -1.086857E+01 -1.182011E+01 -1.405471E+01 -1.976444E+01 -3.186139E+00 -1.015515E+00 -3.088643E+00 -9.542994E-01 -1.086857E+01 -1.182011E+01 +1.423436E+01 +2.027258E+01 +3.223740E+00 +1.039872E+00 +3.125016E+00 +9.771709E-01 +1.101062E+01 +1.212977E+01 +1.423436E+01 +2.027258E+01 +3.223740E+00 +1.039872E+00 +3.125016E+00 +9.771709E-01 +1.101062E+01 +1.212977E+01 tally 2: -1.405471E+01 -1.976444E+01 -3.186139E+00 -1.015515E+00 -3.088643E+00 -9.542994E-01 -1.086857E+01 -1.182011E+01 +1.423436E+01 +2.027258E+01 +3.223740E+00 +1.039872E+00 +3.125016E+00 +9.771709E-01 +1.101062E+01 +1.212977E+01 diff --git a/tests/regression_tests/triso/results_true.dat b/tests/regression_tests/triso/results_true.dat index fa1842e54..d9850e410 100644 --- a/tests/regression_tests/triso/results_true.dat +++ b/tests/regression_tests/triso/results_true.dat @@ -1,2 +1,2 @@ k-combined: -1.716873E+00 5.266107E-02 +1.604832E+00 2.031393E-03 diff --git a/tests/regression_tests/uniform_fs/results_true.dat b/tests/regression_tests/uniform_fs/results_true.dat index 46654b49b..f7ceecfb7 100644 --- a/tests/regression_tests/uniform_fs/results_true.dat +++ b/tests/regression_tests/uniform_fs/results_true.dat @@ -1,2 +1,2 @@ k-combined: -3.685309E-01 1.861720E-03 +3.675645E-01 4.342970E-03 diff --git a/tests/regression_tests/universe/results_true.dat b/tests/regression_tests/universe/results_true.dat index bbf03de94..97b997ae6 100644 --- a/tests/regression_tests/universe/results_true.dat +++ b/tests/regression_tests/universe/results_true.dat @@ -1,2 +1,2 @@ k-combined: -3.070134E-01 3.900396E-03 +2.940336E-01 7.338463E-04 diff --git a/tests/regression_tests/white_plane/results_true.dat b/tests/regression_tests/white_plane/results_true.dat index 6f1d064eb..ffb19491d 100644 --- a/tests/regression_tests/white_plane/results_true.dat +++ b/tests/regression_tests/white_plane/results_true.dat @@ -1,2 +1,2 @@ k-combined: -2.279719E+00 5.380792E-03 +2.274312E+00 4.223342E-03 diff --git a/tests/unit_tests/test_deplete_resultslist.py b/tests/unit_tests/test_deplete_resultslist.py index 308eccf7b..9a4699a4f 100644 --- a/tests/unit_tests/test_deplete_resultslist.py +++ b/tests/unit_tests/test_deplete_resultslist.py @@ -21,14 +21,14 @@ def test_get_activity(res): t_ref = np.array([0.0, 1296000.0, 2592000.0, 3888000.0]) a_ref = np.array( - [1.25167956e+06, 3.71938527e+11, 4.43264300e+11, 3.55547176e+11]) + [1.25167956e+06, 3.69842310e+11, 3.70099291e+11, 3.53629755e+11]) np.testing.assert_allclose(t, t_ref) np.testing.assert_allclose(a, a_ref) # Check by_nuclide a_xe135_ref = np.array( - [2.106574218e+05, 1.227519888e+11, 1.177491828e+11, 1.031986176e+11]) + [2.10657422e+05, 1.12825236e+11, 1.09055177e+11, 1.07491257e+11]) t_nuc, a_nuc = res.get_activity("1", by_nuclide=True) a_xe135 = np.array([a_nuc_i["Xe135"] for a_nuc_i in a_nuc]) @@ -43,7 +43,7 @@ def test_get_atoms(res): t_ref = np.array([0.0, 1296000.0, 2592000.0, 3888000.0]) n_ref = np.array( - [6.67473282e+08, 3.88942731e+14, 3.73091215e+14, 3.26987387e+14]) + [6.67473282e+08, 3.57489567e+14, 3.45544042e+14, 3.40588723e+14]) np.testing.assert_allclose(t, t_ref) np.testing.assert_allclose(n, n_ref) @@ -71,7 +71,7 @@ def test_get_decay_heat(res): t_ref = np.array([0.0, 1296000.0, 2592000.0, 3888000.0]) dh_ref = np.array( - [1.27933813e-09, 5.85347232e-03, 7.38773010e-03, 5.79954067e-03]) + [1.27933813e-09, 5.95370258e-03, 6.01335600e-03, 5.69831173e-03]) t, dh = res.get_decay_heat("1") @@ -80,7 +80,7 @@ def test_get_decay_heat(res): # Check by nuclide dh_xe135_ref = np.array( - [1.27933813e-09, 7.45481920e-04, 7.15099509e-04, 6.26732849e-04]) + [1.27933813e-09, 6.85196014e-04, 6.62300168e-04, 6.52802366e-04]) t_nuc, dh_nuc = res.get_decay_heat("1", by_nuclide=True) dh_nuc_xe135 = np.array([dh_nuc_i["Xe135"] for dh_nuc_i in dh_nuc]) @@ -95,7 +95,7 @@ def test_get_mass(res): t_ref = np.array([0.0, 1296000.0, 2592000.0, 3888000.0]) n_ref = np.array( - [6.67473282e+08, 3.88942731e+14, 3.73091215e+14, 3.26987387e+14]) + [6.67473282e+08, 3.57489567e+14, 3.45544042e+14, 3.40588723e+14]) # Get g n_ref *= openmc.data.atomic_mass('Xe135') / openmc.data.AVOGADRO @@ -123,8 +123,8 @@ def test_get_reaction_rate(res): t, r = res.get_reaction_rate("1", "Xe135", "(n,gamma)") t_ref = [0.0, 1296000.0, 2592000.0, 3888000.0] - n_ref = [6.67473282e+08, 3.88942731e+14, 3.73091215e+14, 3.26987387e+14] - xs_ref = [2.53336104e-05, 4.21747011e-05, 3.48616127e-05, 3.61775563e-05] + n_ref = [6.67473282e+08, 3.57489567e+14, 3.45544042e+14, 3.40588723e+14] + xs_ref = [3.10220818e-05, 3.36754072e-05, 3.12740350e-05, 3.86717693e-05] np.testing.assert_allclose(t, t_ref) np.testing.assert_allclose(r, np.array(n_ref) * xs_ref) @@ -136,8 +136,8 @@ def test_get_keff(res): t_min, k = res.get_keff(time_units='min') t_ref = [0.0, 1296000.0, 2592000.0, 3888000.0] - k_ref = [1.1596402556, 1.1914183335, 1.2292570871, 1.1797030302] - u_ref = [0.0270680649, 0.0219163444, 0.024268508 , 0.0221401194] + k_ref = [1.1773089172, 1.2231748584, 1.1611455694, 1.1714783649] + u_ref = [0.0384666252, 0.0311915665, 0.0226370102, 0.0315964732] np.testing.assert_allclose(t, t_ref) np.testing.assert_allclose(t_min * 60, t_ref) diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index 8080ce894..43bc5a8f6 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -161,16 +161,21 @@ def test_properties_temperature(lib_init): def test_cell_density(lib_init): cell = openmc.lib.cells[1] - cell.set_density(1.5, 0) - assert cell.get_density(0) == pytest.approx(1.5) - cell.set_density(2.0) - assert cell.get_density() == pytest.approx(2.0) + print('density', cell.get_density()) + orig_density = cell.get_density() + try: + cell.set_density(1.5, 0) + assert cell.get_density(0) == pytest.approx(1.5) + cell.set_density(2.0) + assert cell.get_density() == pytest.approx(2.0) + finally: + cell.set_density(orig_density) def test_properties_cell_density(lib_init): # Cell density should be 2.0 from above test cell = openmc.lib.cells[1] - assert cell.get_density() == pytest.approx(2.0) + orig_density = cell.get_density() # Export properties and change density openmc.lib.export_properties('properties.h5') @@ -179,7 +184,7 @@ def test_properties_cell_density(lib_init): # Import properties and check that density is restored openmc.lib.import_properties('properties.h5') - assert cell.get_density() == pytest.approx(2.0) + assert cell.get_density() == pytest.approx(orig_density) def test_new_cell(lib_init): diff --git a/tests/unit_tests/test_settings.py b/tests/unit_tests/test_settings.py index 7f202bcdc..6611e4227 100644 --- a/tests/unit_tests/test_settings.py +++ b/tests/unit_tests/test_settings.py @@ -67,6 +67,7 @@ def test_export_to_xml(run_in_tmpdir): ) } s.max_particle_events = 100 + s.max_secondaries = 1_000_000 s.source_rejection_fraction = 0.01 # Make sure exporting XML works @@ -144,4 +145,5 @@ def test_export_to_xml(run_in_tmpdir): assert s.random_ray['distance_active'] == 100.0 assert s.random_ray['ray_source'].space.lower_left == [-1., -1., -1.] assert s.random_ray['ray_source'].space.upper_right == [1., 1., 1.] + assert s.max_secondaries == 1_000_000 assert s.source_rejection_fraction == 0.01 diff --git a/tests/unit_tests/test_statepoint_batches.py b/tests/unit_tests/test_statepoint_batches.py new file mode 100644 index 000000000..bf54e1878 --- /dev/null +++ b/tests/unit_tests/test_statepoint_batches.py @@ -0,0 +1,26 @@ +from pathlib import Path + +import openmc + + +def test_statepoint_batches(run_in_tmpdir): + # Create a minimal model + mat = openmc.Material() + mat.add_nuclide('U235', 1.0) + mat.set_density('g/cm3', 4.5) + sphere = openmc.Sphere(r=10.0, boundary_type='vacuum') + cell = openmc.Cell(fill=mat, region=-sphere) + model = openmc.Model() + model.geometry = openmc.Geometry([cell]) + model.settings.batches = 10 + model.settings.inactive = 5 + model.settings.particles = 100 + + # Specify when statepoints should be written + model.settings.statepoint = {'batches': [3, 6, 9]} + + # Run model and ensure that statepoints are created + model.run() + sp_files = ['statepoint.03.h5', 'statepoint.06.h5', 'statepoint.09.h5'] + for f in sp_files: + assert Path(f).is_file() From ca63da91b9b0fc0cd144766155b533318d4a71c3 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Fri, 19 Sep 2025 15:00:51 -0500 Subject: [PATCH 114/373] Ensure n_dimension_ attribute is set for unstructured meshes. (#3575) --- include/openmc/mesh.h | 3 +-- src/mesh.cpp | 5 +++++ 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/include/openmc/mesh.h b/include/openmc/mesh.h index c15e25697..fbc6c46f5 100644 --- a/include/openmc/mesh.h +++ b/include/openmc/mesh.h @@ -666,9 +666,8 @@ class UnstructuredMesh : public Mesh { public: // Constructors - UnstructuredMesh() {}; + UnstructuredMesh() { n_dimension_ = 3; }; UnstructuredMesh(pugi::xml_node node); - UnstructuredMesh(const std::string& filename); static const std::string mesh_type; virtual std::string get_mesh_type() const override; diff --git a/src/mesh.cpp b/src/mesh.cpp index 3e4ff1a3e..b7396a25a 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -590,6 +590,8 @@ Position StructuredMesh::sample_element( UnstructuredMesh::UnstructuredMesh(pugi::xml_node node) : Mesh(node) { + n_dimension_ = 3; + // check the mesh type if (check_for_node(node, "type")) { auto temp = get_node_value(node, "type", true, true); @@ -2519,7 +2521,9 @@ MOABMesh::MOABMesh(pugi::xml_node node) : UnstructuredMesh(node) } MOABMesh::MOABMesh(const std::string& filename, double length_multiplier) + : UnstructuredMesh() { + n_dimension_ = 3; filename_ = filename; set_length_multiplier(length_multiplier); initialize(); @@ -3242,6 +3246,7 @@ LibMesh::LibMesh(libMesh::MeshBase& input_mesh, double length_multiplier) LibMesh::LibMesh(const std::string& filename, double length_multiplier) : adaptive_(false) { + n_dimension_ = 3; set_mesh_pointer_from_filename(filename); set_length_multiplier(length_multiplier); initialize(); From 8f36ff2b3a5e2984254f7b21f1b92af7ad18140b Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 23 Sep 2025 10:06:29 -0500 Subject: [PATCH 115/373] Update find_package calls in OpenMCConfig.cmake (#3572) --- cmake/OpenMCConfig.cmake.in | 11 +++++++---- openmc/deplete/transfer_rates.py | 2 +- tests/regression_tests/unstructured_mesh/test.py | 2 +- tests/unit_tests/dagmc/test_plot.py | 5 ++++- tests/unit_tests/test_model.py | 4 ++++ tests/unit_tests/test_region.py | 4 ++++ tests/unit_tests/test_universe.py | 4 ++++ tests/unit_tests/weightwindows/test_wwinp_reader.py | 2 +- tools/ci/gha-script.sh | 5 ++++- 9 files changed, 30 insertions(+), 9 deletions(-) diff --git a/cmake/OpenMCConfig.cmake.in b/cmake/OpenMCConfig.cmake.in index 3fe0c1bcd..837a39c78 100644 --- a/cmake/OpenMCConfig.cmake.in +++ b/cmake/OpenMCConfig.cmake.in @@ -1,9 +1,12 @@ get_filename_component(OpenMC_CMAKE_DIR "${CMAKE_CURRENT_LIST_FILE}" DIRECTORY) -find_package(fmt REQUIRED HINTS ${OpenMC_CMAKE_DIR}/../fmt) -find_package(pugixml REQUIRED HINTS ${OpenMC_CMAKE_DIR}/../pugixml) -find_package(xtl REQUIRED HINTS ${OpenMC_CMAKE_DIR}/../xtl) -find_package(xtensor REQUIRED HINTS ${OpenMC_CMAKE_DIR}/../xtensor) +# Compute the install prefix from this file's location +get_filename_component(_OPENMC_PREFIX "${OpenMC_CMAKE_DIR}/../../.." ABSOLUTE) + +find_package(fmt CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) +find_package(pugixml CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) +find_package(xtl CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) +find_package(xtensor CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) if(@OPENMC_USE_DAGMC@) find_package(DAGMC REQUIRED HINTS @DAGMC_DIR@) endif() diff --git a/openmc/deplete/transfer_rates.py b/openmc/deplete/transfer_rates.py index 4c28c7d15..4f2b9aba5 100644 --- a/openmc/deplete/transfer_rates.py +++ b/openmc/deplete/transfer_rates.py @@ -366,7 +366,7 @@ class ExternalSourceRates(ExternalRates): rate : float External source rate in units of mass per time. A positive or negative value corresponds to a feed or removal rate, respectively. - units : {'g/s', 'g/min', 'g/h', 'g/d', 'g/a'} + rate_units : {'g/s', 'g/min', 'g/h', 'g/d', 'g/a'} Units for values specified in the `rate` argument. 's' for seconds, 'min' for minutes, 'h' for hours, 'a' for Julian years. timesteps : list of int, optional diff --git a/tests/regression_tests/unstructured_mesh/test.py b/tests/regression_tests/unstructured_mesh/test.py index 0082198dd..7607531d8 100644 --- a/tests/regression_tests/unstructured_mesh/test.py +++ b/tests/regression_tests/unstructured_mesh/test.py @@ -256,7 +256,7 @@ for i, (lib, estimator, ext_geom, holes) in enumerate(product(*param_values)): def test_unstructured_mesh_tets(model, test_opts): # skip the test if the library is not enabled if test_opts['library'] == 'moab' and not openmc.lib._dagmc_enabled(): - pytest.skip("DAGMC (and MOAB) mesh not enbaled in this build.") + pytest.skip("DAGMC (and MOAB) mesh not enabled in this build.") if test_opts['library'] == 'libmesh' and not openmc.lib._libmesh_enabled(): pytest.skip("LibMesh is not enabled in this build.") diff --git a/tests/unit_tests/dagmc/test_plot.py b/tests/unit_tests/dagmc/test_plot.py index 62022b258..6ce1d79a2 100644 --- a/tests/unit_tests/dagmc/test_plot.py +++ b/tests/unit_tests/dagmc/test_plot.py @@ -64,5 +64,8 @@ def test_plotting_geometry_filled_with_dagmc_universe(request): cell2 = openmc.Cell(fill=csg_material, region=+sphere1 & -sphere2) geometry = openmc.Geometry([cell1, cell2]) - geometry.plot() + + # Close plot to avoid warning + import matplotlib.pyplot as plt + plt.close() diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index 12f0df6c9..60f8b1a25 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -654,6 +654,10 @@ def test_model_plot(): test_mask = (image_data == white) | (image_data == red) assert np.all(test_mask), "Colors other than white or red found in overlap plot image" + # Close plots to avoid warning + import matplotlib.pyplot as plt + plt.close('all') + def test_model_id_map_initialization(run_in_tmpdir): model = openmc.examples.pwr_assembly() diff --git a/tests/unit_tests/test_region.py b/tests/unit_tests/test_region.py index cbcd19831..cb9fa171b 100644 --- a/tests/unit_tests/test_region.py +++ b/tests/unit_tests/test_region.py @@ -248,6 +248,10 @@ def test_plot(): c_before = openmc.Cell() region.plot() + # Close plot to avoid warning + import matplotlib.pyplot as plt + plt.close() + # Ensure that calling plot doesn't affect cell ID space c_after = openmc.Cell() assert c_after.id - 1 == c_before.id diff --git a/tests/unit_tests/test_universe.py b/tests/unit_tests/test_universe.py index 46d4ec3f7..efe8552a6 100644 --- a/tests/unit_tests/test_universe.py +++ b/tests/unit_tests/test_universe.py @@ -99,6 +99,10 @@ def test_plot(run_in_tmpdir, sphere_model): pixels=100, ) + # Close plots to avoid warning + import matplotlib.pyplot as plt + plt.close('all') + def test_get_nuclides(uo2): c = openmc.Cell(fill=uo2) diff --git a/tests/unit_tests/weightwindows/test_wwinp_reader.py b/tests/unit_tests/weightwindows/test_wwinp_reader.py index 28548a448..637463bb2 100644 --- a/tests/unit_tests/weightwindows/test_wwinp_reader.py +++ b/tests/unit_tests/weightwindows/test_wwinp_reader.py @@ -140,4 +140,4 @@ def test_wwinp_reader_failures(wwinp_data, request): filename, expected_failure = wwinp_data with pytest.raises(expected_failure): - _ = openmc.wwinp_to_wws(request.node.path.parent / filename) + _ = openmc.WeightWindowsList.from_wwinp(request.node.path.parent / filename) diff --git a/tools/ci/gha-script.sh b/tools/ci/gha-script.sh index c0f754c32..c1d292137 100755 --- a/tools/ci/gha-script.sh +++ b/tools/ci/gha-script.sh @@ -15,4 +15,7 @@ if [[ $EVENT == 'y' ]]; then fi # Run unit tests and then regression tests -pytest --cov=openmc -v $args tests/unit_tests tests/regression_tests +pytest --cov=openmc -v $args \ + tests/test_matplotlib_import.py \ + tests/unit_tests \ + tests/regression_tests From ed433fe1cd9479e355cfe4ca6ec8fb99359f98cf Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Tue, 23 Sep 2025 11:31:14 -0500 Subject: [PATCH 116/373] Fix performance regression in libMesh unstructured mesh tallies (#3577) --- include/openmc/mesh.h | 49 ++++++++++++++----- src/mesh.cpp | 109 ++++++++++++++++++++++++------------------ 2 files changed, 101 insertions(+), 57 deletions(-) diff --git a/include/openmc/mesh.h b/include/openmc/mesh.h index fbc6c46f5..a56705c9e 100644 --- a/include/openmc/mesh.h +++ b/include/openmc/mesh.h @@ -990,25 +990,26 @@ public: libMesh::MeshBase* mesh_ptr() const { return m_; }; +protected: + // Methods + + //! Translate a bin value to an element reference + virtual const libMesh::Elem& get_element_from_bin(int bin) const; + + //! Translate an element pointer to a bin index + virtual int get_bin_from_element(const libMesh::Elem* elem) const; + + libMesh::MeshBase* m_; //!< pointer to libMesh MeshBase instance, always set + //!< during intialization private: void initialize() override; void set_mesh_pointer_from_filename(const std::string& filename); void build_eqn_sys(); - // Methods - - //! Translate a bin value to an element reference - const libMesh::Elem& get_element_from_bin(int bin) const; - - //! Translate an element pointer to a bin index - int get_bin_from_element(const libMesh::Elem* elem) const; - // Data members unique_ptr unique_m_ = nullptr; //!< pointer to the libMesh MeshBase instance, only used if mesh is //!< created inside OpenMC - libMesh::MeshBase* m_; //!< pointer to libMesh MeshBase instance, always set - //!< during intialization vector> pl_; //!< per-thread point locators unique_ptr @@ -1022,8 +1023,34 @@ private: libMesh::BoundingBox bbox_; //!< bounding box of the mesh libMesh::dof_id_type first_element_id_; //!< id of the first element in the mesh +}; + +class AdaptiveLibMesh : public LibMesh { +public: + // Constructor + AdaptiveLibMesh( + libMesh::MeshBase& input_mesh, double length_multiplier = 1.0); + + // Overridden methods + int n_bins() const override; + + void add_score(const std::string& var_name) override; + + void set_score_data(const std::string& var_name, const vector& values, + const vector& std_dev) override; + + void write(const std::string& filename) const override; + +protected: + // Overridden methods + int get_bin_from_element(const libMesh::Elem* elem) const override; + + const libMesh::Elem& get_element_from_bin(int bin) const override; + +private: + // Data members + const libMesh::dof_id_type num_active_; //!< cached number of active elements - const bool adaptive_; //!< whether this mesh has adaptivity enabled or not std::vector bin_to_elem_map_; //!< mapping bin indices to dof indices for active //!< elements diff --git a/src/mesh.cpp b/src/mesh.cpp index b7396a25a..58d218b9c 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -3219,7 +3219,7 @@ void MOABMesh::write(const std::string& base_filename) const const std::string LibMesh::mesh_lib_type = "libmesh"; -LibMesh::LibMesh(pugi::xml_node node) : UnstructuredMesh(node), adaptive_(false) +LibMesh::LibMesh(pugi::xml_node node) : UnstructuredMesh(node) { // filename_ and length_multiplier_ will already be set by the // UnstructuredMesh constructor @@ -3230,7 +3230,6 @@ LibMesh::LibMesh(pugi::xml_node node) : UnstructuredMesh(node), adaptive_(false) // create the mesh from a pointer to a libMesh Mesh LibMesh::LibMesh(libMesh::MeshBase& input_mesh, double length_multiplier) - : adaptive_(input_mesh.n_active_elem() != input_mesh.n_elem()) { if (!dynamic_cast(&input_mesh)) { fatal_error("At present LibMesh tallies require a replicated mesh. Please " @@ -3244,7 +3243,6 @@ LibMesh::LibMesh(libMesh::MeshBase& input_mesh, double length_multiplier) // create the mesh from an input file LibMesh::LibMesh(const std::string& filename, double length_multiplier) - : adaptive_(false) { n_dimension_ = 3; set_mesh_pointer_from_filename(filename); @@ -3307,21 +3305,6 @@ void LibMesh::initialize() auto first_elem = *m_->elements_begin(); first_element_id_ = first_elem->id(); - // if the mesh is adaptive elements aren't guaranteed by libMesh to be - // contiguous in ID space, so we need to map from bin indices (defined over - // active elements) to global dof ids - if (adaptive_) { - bin_to_elem_map_.reserve(m_->n_active_elem()); - elem_to_bin_map_.resize(m_->n_elem(), -1); - for (auto it = m_->active_elements_begin(); it != m_->active_elements_end(); - it++) { - auto elem = *it; - - bin_to_elem_map_.push_back(elem->id()); - elem_to_bin_map_[elem->id()] = bin_to_elem_map_.size() - 1; - } - } - // bounding box for the mesh for quick rejection checks bbox_ = libMesh::MeshTools::create_bounding_box(*m_); libMesh::Point ll = bbox_.min(); @@ -3379,7 +3362,7 @@ std::string LibMesh::library() const int LibMesh::n_bins() const { - return m_->n_active_elem(); + return m_->n_elem(); } int LibMesh::n_surface_bins() const @@ -3402,14 +3385,6 @@ int LibMesh::n_surface_bins() const void LibMesh::add_score(const std::string& var_name) { - if (adaptive_) { - warning(fmt::format( - "Exodus output cannot be provided as unstructured mesh {} is adaptive.", - this->id_)); - - return; - } - if (!equation_systems_) { build_eqn_sys(); } @@ -3445,14 +3420,6 @@ void LibMesh::remove_scores() void LibMesh::set_score_data(const std::string& var_name, const vector& values, const vector& std_dev) { - if (adaptive_) { - warning(fmt::format( - "Exodus output cannot be provided as unstructured mesh {} is adaptive.", - this->id_)); - - return; - } - if (!equation_systems_) { build_eqn_sys(); } @@ -3496,14 +3463,6 @@ void LibMesh::set_score_data(const std::string& var_name, void LibMesh::write(const std::string& filename) const { - if (adaptive_) { - warning(fmt::format( - "Exodus output cannot be provided as unstructured mesh {} is adaptive.", - this->id_)); - - return; - } - write_message(fmt::format( "Writing file: {}.e for unstructured mesh {}", filename, this->id_)); libMesh::ExodusII_IO exo(*m_); @@ -3537,8 +3496,7 @@ int LibMesh::get_bin(Position r) const int LibMesh::get_bin_from_element(const libMesh::Elem* elem) const { - int bin = - adaptive_ ? elem_to_bin_map_[elem->id()] : elem->id() - first_element_id_; + int bin = elem->id() - first_element_id_; if (bin >= n_bins() || bin < 0) { fatal_error(fmt::format("Invalid bin: {}", bin)); } @@ -3553,7 +3511,7 @@ std::pair, vector> LibMesh::plot( const libMesh::Elem& LibMesh::get_element_from_bin(int bin) const { - return adaptive_ ? m_->elem_ref(bin_to_elem_map_.at(bin)) : m_->elem_ref(bin); + return m_->elem_ref(bin); } double LibMesh::volume(int bin) const @@ -3561,6 +3519,65 @@ double LibMesh::volume(int bin) const return this->get_element_from_bin(bin).volume(); } +AdaptiveLibMesh::AdaptiveLibMesh( + libMesh::MeshBase& input_mesh, double length_multiplier) + : LibMesh(input_mesh, length_multiplier), num_active_(m_->n_active_elem()) +{ + // if the mesh is adaptive elements aren't guaranteed by libMesh to be + // contiguous in ID space, so we need to map from bin indices (defined over + // active elements) to global dof ids + bin_to_elem_map_.reserve(num_active_); + elem_to_bin_map_.resize(m_->n_elem(), -1); + for (auto it = m_->active_elements_begin(); it != m_->active_elements_end(); + it++) { + auto elem = *it; + + bin_to_elem_map_.push_back(elem->id()); + elem_to_bin_map_[elem->id()] = bin_to_elem_map_.size() - 1; + } +} + +int AdaptiveLibMesh::n_bins() const +{ + return num_active_; +} + +void AdaptiveLibMesh::add_score(const std::string& var_name) +{ + warning(fmt::format( + "Exodus output cannot be provided as unstructured mesh {} is adaptive.", + this->id_)); +} + +void AdaptiveLibMesh::set_score_data(const std::string& var_name, + const vector& values, const vector& std_dev) +{ + warning(fmt::format( + "Exodus output cannot be provided as unstructured mesh {} is adaptive.", + this->id_)); +} + +void AdaptiveLibMesh::write(const std::string& filename) const +{ + warning(fmt::format( + "Exodus output cannot be provided as unstructured mesh {} is adaptive.", + this->id_)); +} + +int AdaptiveLibMesh::get_bin_from_element(const libMesh::Elem* elem) const +{ + int bin = elem_to_bin_map_[elem->id()]; + if (bin >= n_bins() || bin < 0) { + fatal_error(fmt::format("Invalid bin: {}", bin)); + } + return bin; +} + +const libMesh::Elem& AdaptiveLibMesh::get_element_from_bin(int bin) const +{ + return m_->elem_ref(bin_to_elem_map_.at(bin)); +} + #endif // OPENMC_LIBMESH_ENABLED //============================================================================== From 66e7d8634cbace480e3f6ccf58ca959ecfbf614e Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 24 Sep 2025 11:02:19 +0200 Subject: [PATCH 117/373] Remove several TODOs related to C++17 support (#3574) Co-authored-by: Paul Romano --- src/bank.cpp | 13 +++---------- src/event.cpp | 13 +++++++------ src/hdf5_interface.cpp | 3 +-- 3 files changed, 11 insertions(+), 18 deletions(-) diff --git a/src/bank.cpp b/src/bank.cpp index 9955939f6..3e806b3c0 100644 --- a/src/bank.cpp +++ b/src/bank.cpp @@ -79,16 +79,9 @@ void sort_fission_bank() // Perform exclusive scan summation to determine starting indices in fission // bank for each parent particle id - int64_t tmp = simulation::progeny_per_particle[0]; - simulation::progeny_per_particle[0] = 0; - for (int64_t i = 1; i < simulation::progeny_per_particle.size(); i++) { - int64_t value = simulation::progeny_per_particle[i - 1] + tmp; - tmp = simulation::progeny_per_particle[i]; - simulation::progeny_per_particle[i] = value; - } - - // TODO: C++17 introduces the exclusive_scan() function which could be - // used to replace everything above this point in this function. + std::exclusive_scan(simulation::progeny_per_particle.begin(), + simulation::progeny_per_particle.end(), + simulation::progeny_per_particle.begin(), 0); // We need a scratch vector to make permutation of the fission bank into // sorted order easy. Under normal usage conditions, the fission bank is diff --git a/src/event.cpp b/src/event.cpp index aa3987504..f33e132d0 100644 --- a/src/event.cpp +++ b/src/event.cpp @@ -1,4 +1,5 @@ #include "openmc/event.h" + #include "openmc/material.h" #include "openmc/simulation.h" #include "openmc/timer.h" @@ -73,17 +74,17 @@ void process_calculate_xs_events(SharedArray& queue) { simulation::time_event_calculate_xs.start(); - // TODO: If using C++17, perform a parallel sort of the queue - // by particle type, material type, and then energy, in order to - // improve cache locality and reduce thread divergence on GPU. Prior - // to C++17, std::sort is a serial only operation, which in this case - // makes it too slow to be practical for most test problems. + // TODO: If using C++17, we could perform a parallel sort of the queue by + // particle type, material type, and then energy, in order to improve cache + // locality and reduce thread divergence on GPU. However, the parallel + // algorithms typically require linking against an additional library (Intel + // TBB). Prior to C++17, std::sort is a serial only operation, which in this + // case makes it too slow to be practical for most test problems. // // std::sort(std::execution::par_unseq, queue.data(), queue.data() + // queue.size()); int64_t offset = simulation::advance_particle_queue.size(); - ; #pragma omp parallel for schedule(runtime) for (int64_t i = 0; i < queue.size(); i++) { diff --git a/src/hdf5_interface.cpp b/src/hdf5_interface.cpp index e90aa7490..bf1f79549 100644 --- a/src/hdf5_interface.cpp +++ b/src/hdf5_interface.cpp @@ -225,8 +225,7 @@ void get_name(hid_t obj_id, std::string& name) { size_t size = 1 + H5Iget_name(obj_id, nullptr, 0); name.resize(size); - // TODO: switch to name.data() when using C++17 - H5Iget_name(obj_id, &name[0], size); + H5Iget_name(obj_id, name.data(), size); } int get_num_datasets(hid_t group_id) From 767db7e6a090b88a594be72b4971d71e3c2be243 Mon Sep 17 00:00:00 2001 From: Joffrey Dorville <54550047+JoffreyDorville@users.noreply.github.com> Date: Thu, 25 Sep 2025 14:58:29 -0500 Subject: [PATCH 118/373] Fix IFP implementation (#3580) --- include/openmc/ifp.h | 7 +++---- include/openmc/particle_data.h | 1 + src/ifp.cpp | 4 ++-- src/particle.cpp | 1 + src/physics.cpp | 9 +++------ tests/regression_tests/ifp/results_true.dat | 4 ++-- .../case-03/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-04/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-05/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-07/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-08/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-09/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-10/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-12/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-13/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-14/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-a01/surface_source_true.h5 | Bin 6720 -> 6720 bytes .../case-d07/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-d08/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-e01/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-e02/surface_source_true.h5 | Bin 33344 -> 33344 bytes .../case-e03/surface_source_true.h5 | Bin 33344 -> 33344 bytes 22 files changed, 12 insertions(+), 14 deletions(-) diff --git a/include/openmc/ifp.h b/include/openmc/ifp.h index 633a262d5..01904d13c 100644 --- a/include/openmc/ifp.h +++ b/include/openmc/ifp.h @@ -68,15 +68,14 @@ vector _ifp(const T& value, const vector& data) //! //! Add the IFP information in the IFP banks using the same index //! as the one used to append the fission site to the fission bank. +//! The information stored are the delayed group number and lifetime +//! of the neutron that created the fission event. //! Multithreading protection is guaranteed by the index returned by the //! thread_safe_append call in physics.cpp. //! -//! Needs to be done after the delayed group is found. -//! //! \param[in] p Particle -//! \param[in] site Fission site //! \param[in] idx Bank index from the thread_safe_append call in physics.cpp -void ifp(const Particle& p, const SourceSite& site, int64_t idx); +void ifp(const Particle& p, int64_t idx); //! Resize the IFP banks used in the simulation void resize_simulation_ifp_banks(); diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index 1a22f5837..afcd56476 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -631,6 +631,7 @@ public: int& event_mt() { return event_mt_; } // MT number of collision const int& event_mt() const { return event_mt_; } int& delayed_group() { return delayed_group_; } // delayed group + const int& delayed_group() const { return delayed_group_; } const int& parent_nuclide() const { return parent_nuclide_; } int& parent_nuclide() { return parent_nuclide_; } // Parent nuclide diff --git a/src/ifp.cpp b/src/ifp.cpp index 1f81f26f6..cc4a76538 100644 --- a/src/ifp.cpp +++ b/src/ifp.cpp @@ -28,13 +28,13 @@ bool is_generation_time_or_both() return false; } -void ifp(const Particle& p, const SourceSite& site, int64_t idx) +void ifp(const Particle& p, int64_t idx) { if (is_beta_effective_or_both()) { const auto& delayed_groups = simulation::ifp_source_delayed_group_bank[p.current_work() - 1]; simulation::ifp_fission_delayed_group_bank[idx] = - _ifp(site.delayed_group, delayed_groups); + _ifp(p.delayed_group(), delayed_groups); } if (is_generation_time_or_both()) { const auto& lifetimes = diff --git a/src/particle.cpp b/src/particle.cpp index f5ad45d80..402af2498 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -144,6 +144,7 @@ void Particle::from_source(const SourceSite* src) time() = src->time; time_last() = src->time; parent_nuclide() = src->parent_nuclide; + delayed_group() = src->delayed_group; // Convert signed surface ID to signed index if (src->surf_id != SURFACE_NONE) { diff --git a/src/physics.cpp b/src/physics.cpp index f667fd586..e947fecbb 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -246,18 +246,15 @@ void create_fission_sites(Particle& p, int i_nuclide, const Reaction& rx) } // Iterated Fission Probability (IFP) method if (settings::ifp_on) { - ifp(p, site, idx); + ifp(p, idx); } } else { p.secondary_bank().push_back(site); } - // Set the delayed group on the particle as well - p.delayed_group() = site.delayed_group; - // Increment the number of neutrons born delayed - if (p.delayed_group() > 0) { - nu_d[p.delayed_group() - 1]++; + if (site.delayed_group > 0) { + nu_d[site.delayed_group - 1]++; } // Write fission particles to nuBank diff --git a/tests/regression_tests/ifp/results_true.dat b/tests/regression_tests/ifp/results_true.dat index 1d8f69e12..466ca1f01 100644 --- a/tests/regression_tests/ifp/results_true.dat +++ b/tests/regression_tests/ifp/results_true.dat @@ -3,7 +3,7 @@ k-combined: tally 1: 9.109384E-08 5.667165E-16 -6.500000E-02 -6.710000E-04 +5.200000E-02 +5.420000E-04 1.489000E+01 1.480036E+01 diff --git a/tests/regression_tests/surface_source_write/case-03/surface_source_true.h5 b/tests/regression_tests/surface_source_write/case-03/surface_source_true.h5 index 4dd5f821af92dd98395a8df31af2a81fab8a8ba4..228f5a7d0a462f38a1cb0b4274dd40d4307b5a12 100644 GIT binary patch delta 42 ycmX@m!gQd8X@dwmbDaH^&Eo8yDU2+W6SL1VvTZiZaTj7_nw%&gzj;R83T6N=*$u}4 delta 48 zcmX@m!gQd8X@dwm^EJ&=o5k5ZQzln%3QR7@J}|k1S75V4j)f42F}XlMVDpT+70dv* Csu83B diff --git a/tests/regression_tests/surface_source_write/case-04/surface_source_true.h5 b/tests/regression_tests/surface_source_write/case-04/surface_source_true.h5 index ee00af3895c349d60d786af1aedef39e05e24d20..c276af40f4302f4e0feff883bc3c472bc4df7ca1 100644 GIT binary patch delta 38 ucmX@m!gQd8X@dwmbDaH^&Eo8xzKkrB7lxc?WZPUAI-ie`X|rI8z8nArx(svx delta 44 xcmX@m!gQd8X@dwm^L5Qro5k5XeJ59N3QXP*a$vFtm%!$R&|0h5VN3AkPef$3?Q>mU+^N7 CA`&M6 diff --git a/tests/regression_tests/surface_source_write/case-12/surface_source_true.h5 b/tests/regression_tests/surface_source_write/case-12/surface_source_true.h5 index ca5eda8e2f347a1fc88b05db6690ad5b6d3a2a51..6c6925daba145c5db52a281023dd017f066e0732 100644 GIT binary patch delta 117 zcmX@m!gQd8X@dwmbAtVq&Eo8lQj<>z2yAXpOweRx+5FH;oYOG=2mfb3*B|@WHpD(y z^yT0FTL*$W*`i%Qt;HW$zbo>Udt8lS9X5&5&?bMwZEqk?BA) UUPkiE0XaX*)4?VeR9xT$0J0-9HUIzs delta 124 zcmV-?0E7R)gaW{X0a}p%0E$1%ExYoLO_SJDO6Vllc)#~laN_h elc)#~qxe}KlPD=5lYkHilOT9N0RppOc;5**VKsyR diff --git a/tests/regression_tests/surface_source_write/case-13/surface_source_true.h5 b/tests/regression_tests/surface_source_write/case-13/surface_source_true.h5 index ca5eda8e2f347a1fc88b05db6690ad5b6d3a2a51..6c6925daba145c5db52a281023dd017f066e0732 100644 GIT binary patch delta 117 zcmX@m!gQd8X@dwmbAtVq&Eo8lQj<>z2yAXpOweRx+5FH;oYOG=2mfb3*B|@WHpD(y z^yT0FTL*$W*`i%Qt;HW$zbo>Udt8lS9X5&5&?bMwZEqk?BA) UUPkiE0XaX*)4?VeR9xT$0J0-9HUIzs delta 124 zcmV-?0E7R)gaW{X0a}p%0E$1%ExYoLO_SJDO6Vllc)#~laN_h elc)#~qxe}KlPD=5lYkHilOT9N0RppOc;5**VKsyR diff --git a/tests/regression_tests/surface_source_write/case-14/surface_source_true.h5 b/tests/regression_tests/surface_source_write/case-14/surface_source_true.h5 index c9900bd9c0469d3b171f863f0518d6c94e966027..6c6925daba145c5db52a281023dd017f066e0732 100644 GIT binary patch delta 117 zcmX@m!gQd8X@dwmbAtVq&Eo8lQj<>z2yAXpOweRx+5FH;oYOG=2mfb3*B|@WHpD(y z^yT0FTL*$W*`i%Qt;HW$zbo>Udt8lS9X5&5&?bMwZEqk?BA) UUPkiE0XaX*)4?VeR9xT$0J0-9HUIzs delta 124 zcmV-?0E7R)gaW{X0a}p%0E$1%ExYoLO_SJDO6Vllc)#~laN_h elc)#~qxe}KlPD=5lYkHilOT9N0RppOc;5**(=~+v diff --git a/tests/regression_tests/surface_source_write/case-a01/surface_source_true.h5 b/tests/regression_tests/surface_source_write/case-a01/surface_source_true.h5 index 8dc148ee07eb33d6374387e557b35914f5fa2003..da36fc505eb67f3da0ce48511464b699a4fb16e3 100644 GIT binary patch delta 70 zcmX?La=>JR2s?9<{gut)?19XaFK}f{&fv<}Y{8wtJxM%c@(i(z$rph10tuivkhTEQ W1(F$)IV3$8StcLklb?J;G6MjFG#L5- delta 68 zcmX?La=>JR2s`s*%~PAj*#ns;U*O7^oWYf`*@8QPdy;s@X>K%LUYL4oBy*u_xg7`DD%%1Q6vVXpy?7Ij1?@Ya&Zg=K`&foCGUf}-ZSJHay^ESNO9MxAl*L;*XO>X>K%KZYL4oBy*u{Hg7`DD%%1Q6ynnu+?7Ij1?@Ya&ZgX>K%LUYL4oBy*u_xg7`DD%%1Q6vVXpy?7Ij1?@Ya&Zg=K`&foCGUf}-ZSJHay^ESNO9MxAl*L;*XO>X>K%KZYL4oBy*u{Hg7`DD%%1Q6ynnu+?7Ij1?@Ya&ZgLSiQX diff --git a/tests/regression_tests/surface_source_write/case-e01/surface_source_true.h5 b/tests/regression_tests/surface_source_write/case-e01/surface_source_true.h5 index 0dda15ed2192739435e8f50e126831021d620f53..bbfbd152bc6543871750cb9bd4cc55fe0899754a 100644 GIT binary patch delta 39 vcmX@m!gQd8X@dwm^L6Jdo5k5Vtr*!hD>|xkF|us-^iEf2WZJy3sGlDI{ml#e delta 45 zcmV+|0Mh@!gaW{X0|xkF|us-^iEf2WZJy3sGlDI{ml#e delta 45 zcmV+|0Mh@!gaW{X0|fgu z`(V+RfBSD82<~KyeqpaT&*);s!pHXSSC}u~^zD?rU%;v3d2LP(9h)bH)H5-%Y!(bR wXPmsFL|}77#0D`CW3ohk#N->+5}P~ne=vh(CKPKhf^3?6!Bk-Ljgkyr09VyO4FCWD delta 148 zcmX@m!gQd8X@dwm^Bj*eo5k5BRTx<|8*2A+P4 Date: Fri, 26 Sep 2025 12:27:05 -0400 Subject: [PATCH 119/373] Multi-group capability for kinetics parameter calculations with Iterated Fission Probability (#3425) Co-authored-by: GuySten Co-authored-by: Paul Romano --- docs/source/usersguide/kinetics.rst | 25 +++++++- openmc/model/model.py | 41 +++++++++++-- openmc/statepoint.py | 58 +++++++++++++++++++ src/tallies/tally.cpp | 3 +- src/tallies/tally_scoring.cpp | 9 +++ .../ifp/groupwise/__init__.py | 0 .../ifp/groupwise/inputs_true.dat | 43 ++++++++++++++ .../ifp/groupwise/results_true.dat | 21 +++++++ tests/regression_tests/ifp/groupwise/test.py | 40 +++++++++++++ tests/regression_tests/ifp/total/__init__.py | 0 .../ifp/{ => total}/inputs_true.dat | 0 .../ifp/{ => total}/results_true.dat | 0 .../regression_tests/ifp/{ => total}/test.py | 1 - tests/unit_tests/test_ifp.py | 39 +++++++++++++ 14 files changed, 272 insertions(+), 8 deletions(-) create mode 100644 tests/regression_tests/ifp/groupwise/__init__.py create mode 100644 tests/regression_tests/ifp/groupwise/inputs_true.dat create mode 100644 tests/regression_tests/ifp/groupwise/results_true.dat create mode 100644 tests/regression_tests/ifp/groupwise/test.py create mode 100644 tests/regression_tests/ifp/total/__init__.py rename tests/regression_tests/ifp/{ => total}/inputs_true.dat (100%) rename tests/regression_tests/ifp/{ => total}/results_true.dat (100%) rename tests/regression_tests/ifp/{ => total}/test.py (99%) diff --git a/docs/source/usersguide/kinetics.rst b/docs/source/usersguide/kinetics.rst index bdf26d341..9024ff822 100644 --- a/docs/source/usersguide/kinetics.rst +++ b/docs/source/usersguide/kinetics.rst @@ -67,6 +67,23 @@ are needed to compute kinetics parameters in OpenMC: Obtaining kinetics parameters ----------------------------- +The ``Model`` class can be used to automatically generate all IFP tallies using +the Python API with :attr:`openmc.Settings.ifp_n_generation` greater than 0 and +the :meth:`openmc.Model.add_ifp_kinetics_tallies` method:: + + model = openmc.Model(geometry, settings=settings) + model.add_kinetics_parameters_tallies(num_groups=6) # Add 6 precursor groups + +Alternatively, each of the tallies can be manually defined using group-wise or +total :math:`\beta_{\text{eff}}` specified by providing a 6-group +:class:`openmc.DelayedGroupFilter`:: + + beta_tally = openmc.Tally(name="group-beta-score") + beta_tally.scores = ["ifp-beta-numerator"] + + # Add DelayedGroupFilter to enable group-wise tallies + beta_tally.filters = [openmc.DelayedGroupFilter(list(range(1, 7)))] + Here is an example showing how to declare the three available IFP scores in a single tally:: @@ -95,6 +112,12 @@ for ``ifp-denominator``: \beta_{\text{eff}} = \frac{S_{\text{ifp-beta-numerator}}}{S_{\text{ifp-denominator}}} +The kinetics parameters can be retrieved directly from a statepoint file using +the :meth:`openmc.StatePoint.ifp_results` method:: + + with openmc.StatePoint(output_path) as sp: + generation_time, beta_eff = sp.get_kinetics_parameters() + .. only:: html .. rubric:: References @@ -107,4 +130,4 @@ for ``ifp-denominator``: of the Iterated Fission Probability Method in OpenMC to Compute Adjoint-Weighted Kinetics Parameters", International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering (M&C 2025), Denver, April 27-30, - 2025 (to be presented). + 2025. diff --git a/openmc/model/model.py b/openmc/model/model.py index 59e6fa511..c1ffafafd 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1,7 +1,7 @@ from __future__ import annotations from collections.abc import Iterable, Sequence import copy -from functools import lru_cache +from functools import cache from pathlib import Path import math from numbers import Integral, Real @@ -160,7 +160,7 @@ class Model: return False @property - @lru_cache(maxsize=None) + @cache def _materials_by_id(self) -> dict: """Dictionary mapping material ID --> material""" if self.materials: @@ -170,14 +170,14 @@ class Model: return {mat.id: mat for mat in mats} @property - @lru_cache(maxsize=None) + @cache def _cells_by_id(self) -> dict: """Dictionary mapping cell ID --> cell""" cells = self.geometry.get_all_cells() return {cell.id: cell for cell in cells.values()} @property - @lru_cache(maxsize=None) + @cache def _cells_by_name(self) -> dict[int, openmc.Cell]: # Get the names maps, but since names are not unique, store a set for # each name key. In this way when the user requests a change by a name, @@ -190,7 +190,7 @@ class Model: return result @property - @lru_cache(maxsize=None) + @cache def _materials_by_name(self) -> dict[int, openmc.Material]: if self.materials is None: mats = self.geometry.get_all_materials().values() @@ -203,6 +203,37 @@ class Model: result[mat.name].add(mat) return result + def add_kinetics_parameters_tallies(self, num_groups: int | None = None): + """Add tallies for calculating kinetics parameters using the IFP method. + + This method adds tallies to the model for calculating two kinetics + parameters, the generation time and the effective delayed neutron + fraction (beta effective). After a model is run, these parameters can be + determined through the :meth:`openmc.StatePoint.ifp_results` method. + + Parameters + ---------- + num_groups : int, optional + Number of precursor groups to filter the delayed neutron fraction. + If None, only the total effective delayed neutron fraction is + tallied. + + """ + if not any('ifp-time-numerator' in t.scores for t in self.tallies): + gen_time_tally = openmc.Tally(name='IFP time numerator') + gen_time_tally.scores = ['ifp-time-numerator'] + self.tallies.append(gen_time_tally) + if not any('ifp-beta-numerator' in t.scores for t in self.tallies): + beta_tally = openmc.Tally(name='IFP beta numerator') + beta_tally.scores = ['ifp-beta-numerator'] + if num_groups is not None: + beta_tally.filters = [openmc.DelayedGroupFilter(list(range(1, num_groups + 1)))] + self.tallies.append(beta_tally) + if not any('ifp-denominator' in t.scores for t in self.tallies): + denom_tally = openmc.Tally(name='IFP denominator') + denom_tally.scores = ['ifp-denominator'] + self.tallies.append(denom_tally) + @classmethod def from_xml( cls, diff --git a/openmc/statepoint.py b/openmc/statepoint.py index 715becf48..29c11921c 100644 --- a/openmc/statepoint.py +++ b/openmc/statepoint.py @@ -1,4 +1,5 @@ from datetime import datetime +from collections import namedtuple import glob import re import os @@ -8,6 +9,7 @@ import h5py import numpy as np from pathlib import Path from uncertainties import ufloat +from uncertainties.unumpy import uarray import openmc import openmc.checkvalue as cv @@ -15,6 +17,9 @@ import openmc.checkvalue as cv _VERSION_STATEPOINT = 18 +KineticsParameters = namedtuple("KineticsParameters", ["generation_time", "beta_effective"]) + + class StatePoint: """State information on a simulation at a certain point in time (at the end of a given batch). Statepoints can be used to analyze tally results as well @@ -710,3 +715,56 @@ class StatePoint: tally_filter.paths = cell.paths self._summary = summary + + def get_kinetics_parameters(self) -> KineticsParameters: + """Get kinetics parameters from IFP tallies. + + This method searches the tallies in the statepoint for the tallies + required to compute kinetics parameters using the Iterated Fission + Probability (IFP) method. + + Returns + ------- + KineticsParameters + A named tuple containing the generation time and effective delayed + neutron fraction. If the necessary tallies for one or both + parameters are not found, that parameter is returned as None. + + """ + + denom_tally = None + gen_time_tally = None + beta_tally = None + for tally in self.tallies.values(): + if 'ifp-denominator' in tally.scores: + denom_tally = self.get_tally(scores=['ifp-denominator']) + if 'ifp-time-numerator' in tally.scores: + gen_time_tally = self.get_tally(scores=['ifp-time-numerator']) + if 'ifp-beta-numerator' in tally.scores: + beta_tally = self.get_tally(scores=['ifp-beta-numerator']) + + if denom_tally is None: + return KineticsParameters(None, None) + + def get_ufloat(tally, score): + return uarray(tally.get_values(scores=[score]), + tally.get_values(scores=[score], value='std_dev')) + + denom_values = get_ufloat(denom_tally, 'ifp-denominator') + if gen_time_tally is None: + generation_time = None + else: + gen_time_values = get_ufloat(gen_time_tally, 'ifp-time-numerator') + gen_time_values /= denom_values*self.keff + generation_time = gen_time_values.flatten()[0] + + if beta_tally is None: + beta_effective = None + else: + beta_values = get_ufloat(beta_tally, 'ifp-beta-numerator') + beta_values /= denom_values + beta_effective = beta_values.flatten() + if beta_effective.size == 1: + beta_effective = beta_effective[0] + + return KineticsParameters(generation_time, beta_effective) diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index ae0bffe6e..b9c615ecb 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -560,7 +560,8 @@ void Tally::set_scores(const vector& scores) // Make sure a delayed group filter wasn't used with an incompatible // score. if (delayedgroup_filter_ != C_NONE) { - if (score_str != "delayed-nu-fission" && score_str != "decay-rate") + if (score_str != "delayed-nu-fission" && score_str != "decay-rate" && + score_str != "ifp-beta-numerator") fatal_error("Cannot tally " + score_str + "with a delayedgroup filter"); } diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 0df80a239..67e851644 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -964,6 +964,15 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, if (delayed_groups.size() == settings::ifp_n_generation) { if (delayed_groups[0] > 0) { score = p.wgt_last(); + if (tally.delayedgroup_filter_ != C_NONE) { + auto i_dg_filt = tally.filters()[tally.delayedgroup_filter_]; + const DelayedGroupFilter& filt { + *dynamic_cast( + model::tally_filters[i_dg_filt].get())}; + score_fission_delayed_dg(i_tally, delayed_groups[0] - 1, + score, score_index, p.filter_matches()); + continue; + } } } } diff --git a/tests/regression_tests/ifp/groupwise/__init__.py b/tests/regression_tests/ifp/groupwise/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/ifp/groupwise/inputs_true.dat b/tests/regression_tests/ifp/groupwise/inputs_true.dat new file mode 100644 index 000000000..6d7e20717 --- /dev/null +++ b/tests/regression_tests/ifp/groupwise/inputs_true.dat @@ -0,0 +1,43 @@ + + + + + + + + + + + + + + eigenvalue + 1000 + 20 + 5 + + + -10.0 -10.0 -10.0 10.0 10.0 10.0 + + + true + + + 5 + + + + 1 2 3 4 5 6 + + + ifp-time-numerator + + + 1 + ifp-beta-numerator + + + ifp-denominator + + + diff --git a/tests/regression_tests/ifp/groupwise/results_true.dat b/tests/regression_tests/ifp/groupwise/results_true.dat new file mode 100644 index 000000000..ea66a8de3 --- /dev/null +++ b/tests/regression_tests/ifp/groupwise/results_true.dat @@ -0,0 +1,21 @@ +k-combined: +1.006559E+00 5.389391E-03 +tally 1: +9.109384E-08 +5.667165E-16 +tally 2: +3.000000E-03 +9.000000E-06 +0.000000E+00 +0.000000E+00 +2.100000E-02 +1.370000E-04 +2.800000E-02 +2.220000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +tally 3: +1.489000E+01 +1.480036E+01 diff --git a/tests/regression_tests/ifp/groupwise/test.py b/tests/regression_tests/ifp/groupwise/test.py new file mode 100644 index 000000000..a1a0ebefb --- /dev/null +++ b/tests/regression_tests/ifp/groupwise/test.py @@ -0,0 +1,40 @@ +"""Test the Iterated Fission Probability (IFP) method to compute adjoint-weighted +kinetics parameters using dedicated tallies.""" + +import openmc +import pytest + +from tests.testing_harness import PyAPITestHarness + +@pytest.fixture() +def ifp_model(): + # Material + material = openmc.Material(name="core") + material.add_nuclide("U235", 1.0) + material.set_density('g/cm3', 16.0) + + # Geometry + radius = 10.0 + sphere = openmc.Sphere(r=radius, boundary_type="vacuum") + cell = openmc.Cell(region=-sphere, fill=material) + geometry = openmc.Geometry([cell]) + + # Settings + settings = openmc.Settings() + settings.particles = 1000 + settings.batches = 20 + settings.inactive = 5 + settings.ifp_n_generation = 5 + + model = openmc.Model(settings=settings, geometry=geometry) + + space = openmc.stats.Box(*cell.bounding_box) + model.settings.source = openmc.IndependentSource( + space=space, constraints={'fissionable': True}) + model.add_kinetics_parameters_tallies(num_groups=6) + return model + + +def test_iterated_fission_probability(ifp_model): + harness = PyAPITestHarness("statepoint.20.h5", model=ifp_model) + harness.main() diff --git a/tests/regression_tests/ifp/total/__init__.py b/tests/regression_tests/ifp/total/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/ifp/inputs_true.dat b/tests/regression_tests/ifp/total/inputs_true.dat similarity index 100% rename from tests/regression_tests/ifp/inputs_true.dat rename to tests/regression_tests/ifp/total/inputs_true.dat diff --git a/tests/regression_tests/ifp/results_true.dat b/tests/regression_tests/ifp/total/results_true.dat similarity index 100% rename from tests/regression_tests/ifp/results_true.dat rename to tests/regression_tests/ifp/total/results_true.dat diff --git a/tests/regression_tests/ifp/test.py b/tests/regression_tests/ifp/total/test.py similarity index 99% rename from tests/regression_tests/ifp/test.py rename to tests/regression_tests/ifp/total/test.py index 6969a54c4..18b89cfc0 100644 --- a/tests/regression_tests/ifp/test.py +++ b/tests/regression_tests/ifp/total/test.py @@ -6,7 +6,6 @@ import pytest from tests.testing_harness import PyAPITestHarness - @pytest.fixture() def ifp_model(): model = openmc.Model() diff --git a/tests/unit_tests/test_ifp.py b/tests/unit_tests/test_ifp.py index 8d0fd9801..e527f1624 100644 --- a/tests/unit_tests/test_ifp.py +++ b/tests/unit_tests/test_ifp.py @@ -47,3 +47,42 @@ def test_exceptions(options, error, run_in_tmpdir, geometry): tallies = openmc.Tallies([tally]) model = openmc.Model(geometry=geometry, settings=settings, tallies=tallies) model.run() + + +@pytest.mark.parametrize( + "num_groups, use_auto_tallies", + [ + (None, True), + (None, False), + (6, True), + (6, False), + ], +) +def test_get_kinetics_parameters(run_in_tmpdir, geometry, num_groups, use_auto_tallies): + # Create basic model + model = openmc.Model(geometry=geometry) + model.settings.particles = 1000 + model.settings.batches = 20 + model.settings.inactive = 5 + model.settings.ifp_n_generation = 5 + + # Add IFP tallies either via the convenience method or manually + if use_auto_tallies: + model.add_kinetics_parameters_tallies(num_groups=num_groups) + else: + for score in ["ifp-time-numerator", "ifp-beta-numerator", "ifp-denominator"]: + tally = openmc.Tally() + tally.scores = [score] + if score == "ifp-beta-numerator" and num_groups is not None: + tally.filters = [openmc.DelayedGroupFilter(list(range(1, num_groups + 1)))] + model.tallies.append(tally) + + # Run and get kinetics parameters + sp_file = model.run() + with openmc.StatePoint(sp_file) as sp: + params = sp.get_kinetics_parameters() + assert isinstance(params, openmc.KineticsParameters) + assert params.generation_time is not None + assert params.beta_effective is not None + if num_groups is not None: + assert len(params.beta_effective) == num_groups From 4011b7a5515e4098f179d825313f574680d3a68f Mon Sep 17 00:00:00 2001 From: Perry <100789850+yrrepy@users.noreply.github.com> Date: Fri, 26 Sep 2025 09:46:23 -0700 Subject: [PATCH 120/373] Optional separation of mesh-material-volume calc from get_homogenized_materials (#3581) Co-authored-by: Paul Romano --- openmc/mesh.py | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index 2e9abd1b6..9601207e9 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -287,6 +287,7 @@ class MeshBase(IDManagerMixin, ABC): model: openmc.Model, n_samples: int | tuple[int, int, int] = 10_000, include_void: bool = True, + material_volumes: MeshMaterialVolumes | None = None, **kwargs ) -> list[openmc.Material]: """Generate homogenized materials over each element in a mesh. @@ -305,8 +306,12 @@ class MeshBase(IDManagerMixin, ABC): the x, y, and z dimensions. include_void : bool, optional Whether homogenization should include voids. + material_volumes : MeshMaterialVolumes, optional + Previously computed mesh material volumes to use for homogenization. + If not provided, they will be computed by calling + :meth:`material_volumes`. **kwargs - Keyword-arguments passed to :meth:`MeshBase.material_volumes`. + Keyword-arguments passed to :meth:`material_volumes`. Returns ------- @@ -314,7 +319,10 @@ class MeshBase(IDManagerMixin, ABC): Homogenized material in each mesh element """ - vols = self.material_volumes(model, n_samples, **kwargs) + if material_volumes is None: + vols = self.material_volumes(model, n_samples, **kwargs) + else: + vols = material_volumes mat_volume_by_element = [vols.by_element(i) for i in range(vols.num_elements)] # Create homogenized material for each element @@ -424,7 +432,6 @@ class MeshBase(IDManagerMixin, ABC): # Restore original tallies model.tallies = original_tallies - return volumes From feefcc671307fc84e7357430f5f07343503919e5 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 1 Oct 2025 00:09:15 +0200 Subject: [PATCH 121/373] Adding tally filter type option to statepoint get_tally (#3584) Co-authored-by: Jon Shimwell Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> --- openmc/statepoint.py | 9 +++- tests/unit_tests/test_statepoint.py | 65 +++++++++++++++++++++++++++++ 2 files changed, 73 insertions(+), 1 deletion(-) create mode 100644 tests/unit_tests/test_statepoint.py diff --git a/openmc/statepoint.py b/openmc/statepoint.py index 29c11921c..a763db397 100644 --- a/openmc/statepoint.py +++ b/openmc/statepoint.py @@ -536,7 +536,7 @@ class StatePoint: def get_tally(self, scores=[], filters=[], nuclides=[], name=None, id=None, estimator=None, exact_filters=False, exact_nuclides=False, exact_scores=False, - multiply_density=None, derivative=None): + multiply_density=None, derivative=None, filter_type=None): """Finds and returns a Tally object with certain properties. This routine searches the list of Tallies and returns the first Tally @@ -580,6 +580,9 @@ class StatePoint: to the same value as this parameter. derivative : openmc.TallyDerivative, optional TallyDerivative object to match. + filter_type : type, optional + If not None, the Tally must have at least one Filter that is an + instance of this type. For example `openmc.MeshFilter`. Returns ------- @@ -653,6 +656,10 @@ class StatePoint: if not contains_filters: continue + if filter_type is not None: + if not any(isinstance(f, filter_type) for f in test_tally.filters): + continue + # Determine if Tally has the queried Nuclide(s) if nuclides: if not all(nuclide in test_tally.nuclides for nuclide in nuclides): diff --git a/tests/unit_tests/test_statepoint.py b/tests/unit_tests/test_statepoint.py new file mode 100644 index 000000000..7ffaf7ec2 --- /dev/null +++ b/tests/unit_tests/test_statepoint.py @@ -0,0 +1,65 @@ +import openmc + + +def test_get_tally_filter_type(run_in_tmpdir): + """Test various ways of retrieving tallies from a StatePoint object.""" + + mat = openmc.Material() + mat.add_nuclide("H1", 1.0) + mat.set_density("g/cm3", 10.0) + + sphere = openmc.Sphere(r=10.0, boundary_type="vacuum") + cell = openmc.Cell(fill=mat, region=-sphere) + geometry = openmc.Geometry([cell]) + + settings = openmc.Settings() + settings.particles = 10 + settings.batches = 2 + settings.run_mode = "fixed source" + + reg_mesh = openmc.RegularMesh().from_domain(cell) + tally1 = openmc.Tally(tally_id=1) + mesh_filter = openmc.MeshFilter(reg_mesh) + tally1.filters = [mesh_filter] + tally1.scores = ["flux"] + + tally2 = openmc.Tally(tally_id=2, name="heating tally") + cell_filter = openmc.CellFilter(cell) + tally2.filters = [cell_filter] + tally2.scores = ["heating"] + + tallies = openmc.Tallies([tally1, tally2]) + model = openmc.Model( + geometry=geometry, materials=[mat], settings=settings, tallies=tallies + ) + + sp_filename = model.run() + + sp = openmc.StatePoint(sp_filename) + + tally_found = sp.get_tally(filter_type=openmc.MeshFilter) + assert tally_found.id == 1 + + tally_found = sp.get_tally(filter_type=openmc.CellFilter) + assert tally_found.id == 2 + + tally_found = sp.get_tally(filters=[mesh_filter]) + assert tally_found.id == 1 + + tally_found = sp.get_tally(filters=[cell_filter]) + assert tally_found.id == 2 + + tally_found = sp.get_tally(scores=["heating"]) + assert tally_found.id == 2 + + tally_found = sp.get_tally(name="heating tally") + assert tally_found.id == 2 + + tally_found = sp.get_tally(name=None) + assert tally_found.id == 1 + + tally_found = sp.get_tally(id=1) + assert tally_found.id == 1 + + tally_found = sp.get_tally(id=2) + assert tally_found.id == 2 From 3ac64d9a01d8d10ff126d62d8a9f618fbd803f4b Mon Sep 17 00:00:00 2001 From: John Tramm Date: Thu, 2 Oct 2025 11:02:43 -0500 Subject: [PATCH 122/373] Random Ray Base Source Region Refactor (#3576) --- include/openmc/constants.h | 5 + .../openmc/random_ray/flat_source_domain.h | 47 ++- .../openmc/random_ray/linear_source_domain.h | 2 +- include/openmc/random_ray/random_ray.h | 1 - .../openmc/random_ray/random_ray_simulation.h | 9 +- include/openmc/random_ray/source_region.h | 1 - src/random_ray/flat_source_domain.cpp | 373 ++++++++++-------- src/random_ray/linear_source_domain.cpp | 47 +-- src/random_ray/random_ray.cpp | 121 +++--- src/random_ray/random_ray_simulation.cpp | 190 ++++----- src/random_ray/source_region.cpp | 28 +- src/settings.cpp | 1 - .../random_ray_low_density/__init__.py | 0 .../random_ray_low_density/inputs_true.dat | 244 ++++++++++++ .../random_ray_low_density/results_true.dat | 9 + .../random_ray_low_density/test.py | 60 +++ .../results_true.dat | 8 +- 17 files changed, 700 insertions(+), 446 deletions(-) create mode 100644 tests/regression_tests/random_ray_low_density/__init__.py create mode 100644 tests/regression_tests/random_ray_low_density/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_low_density/results_true.dat create mode 100644 tests/regression_tests/random_ray_low_density/test.py diff --git a/include/openmc/constants.h b/include/openmc/constants.h index df13da370..a0d164613 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -68,6 +68,11 @@ constexpr double MIN_HITS_PER_BATCH {1.5}; // prevent extremely large adjoint source terms from being generated. constexpr double ZERO_FLUX_CUTOFF {1e-22}; +// The minimum macroscopic cross section value considered non-void for the +// random ray solver. Materials with any group with a cross section below this +// value will be converted to pure void. +constexpr double MINIMUM_MACRO_XS {1e-6}; + // ============================================================================ // MATH AND PHYSICAL CONSTANTS diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index 78351fcc5..d4e802734 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -27,8 +27,9 @@ public: //---------------------------------------------------------------------------- // Methods - virtual void update_neutron_source(double k_eff); - double compute_k_eff(double k_eff_old) const; + virtual void update_single_neutron_source(SourceRegionHandle& srh); + virtual void update_all_neutron_sources(); + void compute_k_eff(); virtual void normalize_scalar_flux_and_volumes( double total_active_distance_per_iteration); @@ -41,7 +42,7 @@ public: void output_to_vtk() const; void convert_external_sources(); void count_external_source_regions(); - void set_adjoint_sources(const vector& forward_flux); + void set_adjoint_sources(); void flux_swap(); virtual double evaluate_flux_at_point(Position r, int64_t sr, int g) const; double compute_fixed_source_normalization_factor() const; @@ -54,9 +55,8 @@ public: bool is_target_void); void apply_mesh_to_cell_and_children(int32_t i_cell, int32_t mesh_idx, int32_t target_material_id, bool is_target_void); - void prepare_base_source_regions(); SourceRegionHandle get_subdivided_source_region_handle( - int64_t sr, int mesh_bin, Position r, double dist, Direction u); + SourceRegionKey sr_key, Position r, Direction u); void finalize_discovered_source_regions(); void apply_transport_stabilization(); int64_t n_source_regions() const @@ -67,6 +67,10 @@ public: { return source_regions_.n_source_regions() * negroups_; } + int64_t lookup_base_source_region_idx(const GeometryState& p) const; + SourceRegionKey lookup_source_region_key(const GeometryState& p) const; + int64_t lookup_mesh_bin(int64_t sr, Position r) const; + int lookup_mesh_idx(int64_t sr) const; //---------------------------------------------------------------------------- // Static Data members @@ -86,6 +90,7 @@ public: //---------------------------------------------------------------------------- // Public Data members + double k_eff_ {1.0}; // Eigenvalue bool mapped_all_tallies_ {false}; // If all source regions have been visited int64_t n_external_source_regions_ {0}; // Total number of source regions with @@ -110,14 +115,6 @@ public: // The abstract container holding all source region-specific data SourceRegionContainer source_regions_; - // Base source region container. When source region subdivision via mesh - // is in use, this container holds the original (non-subdivided) material - // filled cell instance source regions. These are useful as they can be - // initialized with external source and mesh domain information ahead of time. - // Then, dynamically discovered source regions can be initialized by cloning - // their base region. - SourceRegionContainer base_source_regions_; - // Parallel hash map holding all source regions discovered during // a single iteration. This is a threadsafe data structure that is cleaned // out after each iteration and stored in the "source_regions_" container. @@ -134,8 +131,17 @@ public: // Map that relates a SourceRegionKey to the external source index. This map // is used to check if there are any point sources within a subdivided source // region at the time it is discovered. - std::unordered_map - point_source_map_; + std::unordered_map, SourceRegionKey::HashFunctor> + external_point_source_map_; + + // Map that relates a base source region index to the external source index. + // This map is used to check if there are any volumetric sources within a + // subdivided source region at the time it is discovered. + std::unordered_map> external_volumetric_source_map_; + + // Map that relates a base source region index to a mesh index. This map + // is used to check which subdivision mesh is present in a source region. + std::unordered_map mesh_map_; // If transport corrected MGXS data is being used, there may be negative // in-group scattering cross sections that can result in instability in MOC @@ -147,12 +153,11 @@ protected: //---------------------------------------------------------------------------- // Methods void apply_external_source_to_source_region( - Discrete* discrete, double strength_factor, SourceRegionHandle& srh); - void apply_external_source_to_cell_instances(int32_t i_cell, - Discrete* discrete, double strength_factor, int target_material_id, - const vector& instances); - void apply_external_source_to_cell_and_children(int32_t i_cell, - Discrete* discrete, double strength_factor, int32_t target_material_id); + int src_idx, SourceRegionHandle& srh); + void apply_external_source_to_cell_instances(int32_t i_cell, int src_idx, + int target_material_id, const vector& instances); + void apply_external_source_to_cell_and_children( + int32_t i_cell, int src_idx, int32_t target_material_id); virtual void set_flux_to_flux_plus_source(int64_t sr, double volume, int g); void set_flux_to_source(int64_t sr, int g); virtual void set_flux_to_old_flux(int64_t sr, int g); diff --git a/include/openmc/random_ray/linear_source_domain.h b/include/openmc/random_ray/linear_source_domain.h index 67fdd99f8..0098c7820 100644 --- a/include/openmc/random_ray/linear_source_domain.h +++ b/include/openmc/random_ray/linear_source_domain.h @@ -20,7 +20,7 @@ class LinearSourceDomain : public FlatSourceDomain { public: //---------------------------------------------------------------------------- // Methods - void update_neutron_source(double k_eff) override; + void update_single_neutron_source(SourceRegionHandle& srh) override; void normalize_scalar_flux_and_volumes( double total_active_distance_per_iteration) override; diff --git a/include/openmc/random_ray/random_ray.h b/include/openmc/random_ray/random_ray.h index abf2a2688..40c67ef95 100644 --- a/include/openmc/random_ray/random_ray.h +++ b/include/openmc/random_ray/random_ray.h @@ -48,7 +48,6 @@ public: static double distance_active_; // Active ray length static unique_ptr ray_source_; // Starting source for ray sampling static RandomRaySourceShape source_shape_; // Flag for linear source - static bool mesh_subdivision_enabled_; // Flag for mesh subdivision static RandomRaySampleMethod sample_method_; // Flag for sampling method //---------------------------------------------------------------------------- diff --git a/include/openmc/random_ray/random_ray_simulation.h b/include/openmc/random_ray/random_ray_simulation.h index b94e7401b..3dec48bf2 100644 --- a/include/openmc/random_ray/random_ray_simulation.h +++ b/include/openmc/random_ray/random_ray_simulation.h @@ -21,11 +21,7 @@ public: // Methods void compute_segment_correction_factors(); void apply_fixed_sources_and_mesh_domains(); - void prepare_fixed_sources_adjoint(vector& forward_flux, - SourceRegionContainer& forward_source_regions, - SourceRegionContainer& forward_base_source_regions, - std::unordered_map& - forward_source_region_map); + void prepare_fixed_sources_adjoint(); void simulate(); void output_simulation_results() const; void instability_check( @@ -45,9 +41,6 @@ private: // Contains all flat source region data unique_ptr domain_; - // Random ray eigenvalue - double k_eff_ {1.0}; - // Tracks the average FSR miss rate for analysis and reporting double avg_miss_rate_ {0.0}; diff --git a/include/openmc/random_ray/source_region.h b/include/openmc/random_ray/source_region.h index 5c5b31f39..0f5a747ff 100644 --- a/include/openmc/random_ray/source_region.h +++ b/include/openmc/random_ray/source_region.h @@ -308,7 +308,6 @@ public: //---------------------------------------------------------------------------- // Constructors SourceRegion(int negroups, bool is_linear); - SourceRegion(const SourceRegionHandle& handle, int64_t parent_sr); SourceRegion() = default; //---------------------------------------------------------------------------- diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 409238830..1bf27e1ed 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -53,24 +53,6 @@ FlatSourceDomain::FlatSourceDomain() : negroups_(data::mg.num_energy_groups_) // Initialize source regions. bool is_linear = RandomRay::source_shape_ != RandomRaySourceShape::FLAT; source_regions_ = SourceRegionContainer(negroups_, is_linear); - source_regions_.assign( - base_source_regions, SourceRegion(negroups_, is_linear)); - - // Initialize materials - int64_t source_region_id = 0; - for (int i = 0; i < model::cells.size(); i++) { - Cell& cell = *model::cells[i]; - if (cell.type_ == Fill::MATERIAL) { - for (int j = 0; j < cell.n_instances(); j++) { - source_regions_.material(source_region_id++) = cell.material(j); - } - } - } - - // Sanity check - if (source_region_id != base_source_regions) { - fatal_error("Unexpected number of source regions"); - } // Initialize tally volumes if (volume_normalized_flux_tallies_) { @@ -118,34 +100,24 @@ void FlatSourceDomain::accumulate_iteration_flux() } } -// Compute new estimate of scattering + fission sources in each source region -// based on the flux estimate from the previous iteration. -void FlatSourceDomain::update_neutron_source(double k_eff) +void FlatSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) { - simulation::time_update_src.start(); - - double inverse_k_eff = 1.0 / k_eff; - -// Reset all source regions to zero (important for void regions) -#pragma omp parallel for - for (int64_t se = 0; se < n_source_elements(); se++) { - source_regions_.source(se) = 0.0; + // Reset all source regions to zero (important for void regions) + for (int g = 0; g < negroups_; g++) { + srh.source(g) = 0.0; } // Add scattering + fission source -#pragma omp parallel for - for (int64_t sr = 0; sr < n_source_regions(); sr++) { - int material = source_regions_.material(sr); - if (material == MATERIAL_VOID) { - continue; - } + int material = srh.material(); + if (material != MATERIAL_VOID) { + double inverse_k_eff = 1.0 / k_eff_; for (int g_out = 0; g_out < negroups_; g_out++) { double sigma_t = sigma_t_[material * negroups_ + g_out]; double scatter_source = 0.0; double fission_source = 0.0; for (int g_in = 0; g_in < negroups_; g_in++) { - double scalar_flux = source_regions_.scalar_flux_old(sr, g_in); + double scalar_flux = srh.scalar_flux_old(g_in); double sigma_s = sigma_s_[material * negroups_ * negroups_ + g_out * negroups_ + g_in]; double nu_sigma_f = nu_sigma_f_[material * negroups_ + g_in]; @@ -154,18 +126,30 @@ void FlatSourceDomain::update_neutron_source(double k_eff) scatter_source += sigma_s * scalar_flux; fission_source += nu_sigma_f * scalar_flux * chi; } - source_regions_.source(sr, g_out) = + srh.source(g_out) = (scatter_source + fission_source * inverse_k_eff) / sigma_t; } } // Add external source if in fixed source mode if (settings::run_mode == RunMode::FIXED_SOURCE) { -#pragma omp parallel for - for (int64_t se = 0; se < n_source_elements(); se++) { - source_regions_.source(se) += source_regions_.external_source(se); + for (int g = 0; g < negroups_; g++) { + srh.source(g) += srh.external_source(g); } } +} + +// Compute new estimate of scattering + fission sources in each source region +// based on the flux estimate from the previous iteration. +void FlatSourceDomain::update_all_neutron_sources() +{ + simulation::time_update_src.start(); + +#pragma omp parallel for + for (int64_t sr = 0; sr < n_source_regions(); sr++) { + SourceRegionHandle srh = source_regions_.get_source_region_handle(sr); + update_single_neutron_source(srh); + } simulation::time_update_src.stop(); } @@ -320,7 +304,7 @@ int64_t FlatSourceDomain::add_source_to_scalar_flux() // Generates new estimate of k_eff based on the differences between this // iteration's estimate of the scalar flux and the last iteration's estimate. -double FlatSourceDomain::compute_k_eff(double k_eff_old) const +void FlatSourceDomain::compute_k_eff() { double fission_rate_old = 0; double fission_rate_new = 0; @@ -365,7 +349,7 @@ double FlatSourceDomain::compute_k_eff(double k_eff_old) const p[sr] = sr_fission_source_new; } - double k_eff_new = k_eff_old * (fission_rate_new / fission_rate_old); + double k_eff_new = k_eff_ * (fission_rate_new / fission_rate_old); double H = 0.0; // defining an inverse sum for better performance @@ -385,7 +369,7 @@ double FlatSourceDomain::compute_k_eff(double k_eff_old) const // Adds entropy value to shared entropy vector in openmc namespace. simulation::entropy.push_back(H); - return k_eff_new; + k_eff_ = k_eff_new; } // This function is responsible for generating a mapping between random @@ -652,7 +636,6 @@ void FlatSourceDomain::random_ray_tally() "random ray mode."); break; } - // Apply score to the appropriate tally bin Tally& tally {*model::tallies[task.tally_idx]}; #pragma omp atomic @@ -726,21 +709,21 @@ void FlatSourceDomain::output_to_vtk() const print_plot(); // Outer loop over plots - for (int p = 0; p < model::plots.size(); p++) { + for (int plt = 0; plt < model::plots.size(); plt++) { // Get handle to OpenMC plot object and extract params - Plot* openmc_plot = dynamic_cast(model::plots[p].get()); + Plot* openmc_plot = dynamic_cast(model::plots[plt].get()); // Random ray plots only support voxel plots if (!openmc_plot) { warning(fmt::format("Plot {} is invalid plot type -- only voxel plotting " "is allowed in random ray mode.", - p)); + plt)); continue; } else if (openmc_plot->type_ != Plot::PlotType::voxel) { warning(fmt::format("Plot {} is invalid plot type -- only voxel plotting " "is allowed in random ray mode.", - p)); + plt)); continue; } @@ -794,23 +777,11 @@ void FlatSourceDomain::output_to_vtk() const continue; } - int i_cell = p.lowest_coord().cell(); - int64_t sr = source_region_offsets_[i_cell] + p.cell_instance(); - if (RandomRay::mesh_subdivision_enabled_) { - int mesh_idx = base_source_regions_.mesh(sr); - int mesh_bin; - if (mesh_idx == C_NONE) { - mesh_bin = 0; - } else { - mesh_bin = model::meshes[mesh_idx]->get_bin(p.r()); - } - SourceRegionKey sr_key {sr, mesh_bin}; - auto it = source_region_map_.find(sr_key); - if (it != source_region_map_.end()) { - sr = it->second; - } else { - sr = -1; - } + SourceRegionKey sr_key = lookup_source_region_key(p); + int64_t sr = -1; + auto it = source_region_map_.find(sr_key); + if (it != source_region_map_.end()) { + sr = it->second; } voxel_indices[z * Ny * Nx + y * Nx + x] = sr; @@ -967,13 +938,17 @@ void FlatSourceDomain::output_to_vtk() const } void FlatSourceDomain::apply_external_source_to_source_region( - Discrete* discrete, double strength_factor, SourceRegionHandle& srh) + int src_idx, SourceRegionHandle& srh) { - srh.external_source_present() = 1; - + auto s = model::external_sources[src_idx].get(); + auto is = dynamic_cast(s); + auto discrete = dynamic_cast(is->energy()); + double strength_factor = is->strength(); const auto& discrete_energies = discrete->x(); const auto& discrete_probs = discrete->prob(); + srh.external_source_present() = 1; + for (int i = 0; i < discrete_energies.size(); i++) { int g = data::mg.get_group_index(discrete_energies[i]); srh.external_source(g) += discrete_probs[i] * strength_factor; @@ -981,8 +956,7 @@ void FlatSourceDomain::apply_external_source_to_source_region( } void FlatSourceDomain::apply_external_source_to_cell_instances(int32_t i_cell, - Discrete* discrete, double strength_factor, int target_material_id, - const vector& instances) + int src_idx, int target_material_id, const vector& instances) { Cell& cell = *model::cells[i_cell]; @@ -1000,16 +974,13 @@ void FlatSourceDomain::apply_external_source_to_cell_instances(int32_t i_cell, if (target_material_id == C_NONE || cell_material_id == target_material_id) { int64_t source_region = source_region_offsets_[i_cell] + j; - SourceRegionHandle srh = - source_regions_.get_source_region_handle(source_region); - apply_external_source_to_source_region(discrete, strength_factor, srh); + external_volumetric_source_map_[source_region].push_back(src_idx); } } } void FlatSourceDomain::apply_external_source_to_cell_and_children( - int32_t i_cell, Discrete* discrete, double strength_factor, - int32_t target_material_id) + int32_t i_cell, int src_idx, int32_t target_material_id) { Cell& cell = *model::cells[i_cell]; @@ -1017,14 +988,14 @@ void FlatSourceDomain::apply_external_source_to_cell_and_children( vector instances(cell.n_instances()); std::iota(instances.begin(), instances.end(), 0); apply_external_source_to_cell_instances( - i_cell, discrete, strength_factor, target_material_id, instances); + i_cell, src_idx, target_material_id, instances); } else if (target_material_id == C_NONE) { std::unordered_map> cell_instance_list = cell.get_contained_cells(0, nullptr); for (const auto& pair : cell_instance_list) { int32_t i_child_cell = pair.first; - apply_external_source_to_cell_instances(i_child_cell, discrete, - strength_factor, target_material_id, pair.second); + apply_external_source_to_cell_instances( + i_child_cell, src_idx, target_material_id, pair.second); } } } @@ -1070,36 +1041,17 @@ void FlatSourceDomain::convert_external_sources() "point source at {}", sp->r())); } - int i_cell = gs.lowest_coord().cell(); - int64_t sr = source_region_offsets_[i_cell] + gs.cell_instance(); + SourceRegionKey key = lookup_source_region_key(gs); - if (RandomRay::mesh_subdivision_enabled_) { - // If mesh subdivision is enabled, we need to determine which subdivided - // mesh bin the point source coordinate is in as well - int mesh_idx = source_regions_.mesh(sr); - int mesh_bin; - if (mesh_idx == C_NONE) { - mesh_bin = 0; - } else { - mesh_bin = model::meshes[mesh_idx]->get_bin(gs.r()); - } - // With the source region and mesh bin known, we can use the - // accompanying SourceRegionKey as a key into a map that stores the - // corresponding external source index for the point source. Notably, we - // do not actually apply the external source to any source regions here, - // as if mesh subdivision is enabled, they haven't actually been - // discovered & initilized yet. When discovered, they will read from the - // point_source_map to determine if there are any point source terms - // that should be applied. - SourceRegionKey key {sr, mesh_bin}; - point_source_map_[key] = es; - } else { - // If we are not using mesh subdivision, we can apply the external - // source directly to the source region as we do for volumetric domain - // constraint sources. - SourceRegionHandle srh = source_regions_.get_source_region_handle(sr); - apply_external_source_to_source_region(energy, strength_factor, srh); - } + // With the source region and mesh bin known, we can use the + // accompanying SourceRegionKey as a key into a map that stores the + // corresponding external source index for the point source. Notably, we + // do not actually apply the external source to any source regions here, + // as if mesh subdivision is enabled, they haven't actually been + // discovered & initilized yet. When discovered, they will read from the + // external_source_map to determine if there are any external source + // terms that should be applied. + external_point_source_map_[key].push_back(es); } else { // If not a point source, then use the volumetric domain constraints to @@ -1107,42 +1059,25 @@ void FlatSourceDomain::convert_external_sources() if (is->domain_type() == Source::DomainType::MATERIAL) { for (int32_t material_id : domain_ids) { for (int i_cell = 0; i_cell < model::cells.size(); i_cell++) { - apply_external_source_to_cell_and_children( - i_cell, energy, strength_factor, material_id); + apply_external_source_to_cell_and_children(i_cell, es, material_id); } } } else if (is->domain_type() == Source::DomainType::CELL) { for (int32_t cell_id : domain_ids) { int32_t i_cell = model::cell_map[cell_id]; - apply_external_source_to_cell_and_children( - i_cell, energy, strength_factor, C_NONE); + apply_external_source_to_cell_and_children(i_cell, es, C_NONE); } } else if (is->domain_type() == Source::DomainType::UNIVERSE) { for (int32_t universe_id : domain_ids) { int32_t i_universe = model::universe_map[universe_id]; Universe& universe = *model::universes[i_universe]; for (int32_t i_cell : universe.cells_) { - apply_external_source_to_cell_and_children( - i_cell, energy, strength_factor, C_NONE); + apply_external_source_to_cell_and_children(i_cell, es, C_NONE); } } } } } // End loop over external sources - -// Divide the fixed source term by sigma t (to save time when applying each -// iteration) -#pragma omp parallel for - for (int64_t sr = 0; sr < n_source_regions(); sr++) { - int material = source_regions_.material(sr); - if (material == MATERIAL_VOID) { - continue; - } - for (int g = 0; g < negroups_; g++) { - double sigma_t = sigma_t_[material * negroups_ + g]; - source_regions_.external_source(sr, g) /= sigma_t; - } - } } void FlatSourceDomain::flux_swap() @@ -1159,13 +1094,23 @@ void FlatSourceDomain::flatten_xs() const int a = 0; n_materials_ = data::mg.macro_xs_.size(); - for (auto& m : data::mg.macro_xs_) { + for (int i = 0; i < n_materials_; i++) { + auto& m = data::mg.macro_xs_[i]; for (int g_out = 0; g_out < negroups_; g_out++) { if (m.exists_in_model) { double sigma_t = m.get_xs(MgxsType::TOTAL, g_out, NULL, NULL, NULL, t, a); sigma_t_.push_back(sigma_t); + if (sigma_t < MINIMUM_MACRO_XS) { + Material* mat = model::materials[i].get(); + warning(fmt::format( + "Material \"{}\" (id: {}) has a group {} total cross section " + "({:.3e}) below the minimum threshold " + "({:.3e}). Material will be treated as pure void.", + mat->name(), mat->id(), g_out, sigma_t, MINIMUM_MACRO_XS)); + } + double nu_sigma_f = m.get_xs(MgxsType::NU_FISSION, g_out, NULL, NULL, NULL, t, a); nu_sigma_f_.push_back(nu_sigma_f); @@ -1206,7 +1151,7 @@ void FlatSourceDomain::flatten_xs() } } -void FlatSourceDomain::set_adjoint_sources(const vector& forward_flux) +void FlatSourceDomain::set_adjoint_sources() { // Set the adjoint external source to 1/forward_flux. If the forward flux is // negative, zero, or extremely close to zero, set the adjoint source to zero, @@ -1220,7 +1165,7 @@ void FlatSourceDomain::set_adjoint_sources(const vector& forward_flux) double max_flux = 0.0; #pragma omp parallel for reduction(max : max_flux) for (int64_t se = 0; se < n_source_elements(); se++) { - double flux = forward_flux[se]; + double flux = source_regions_.scalar_flux_final(se); if (flux > max_flux) { max_flux = flux; } @@ -1230,7 +1175,7 @@ void FlatSourceDomain::set_adjoint_sources(const vector& forward_flux) #pragma omp parallel for for (int64_t sr = 0; sr < n_source_regions(); sr++) { for (int g = 0; g < negroups_; g++) { - double flux = forward_flux[sr * negroups_ + g]; + double flux = source_regions_.scalar_flux_final(sr, g); if (flux <= ZERO_FLUX_CUTOFF * max_flux) { source_regions_.external_source(sr, g) = 0.0; } else { @@ -1239,6 +1184,7 @@ void FlatSourceDomain::set_adjoint_sources(const vector& forward_flux) if (flux > 0.0) { source_regions_.external_source_present(sr) = 1; } + source_regions_.scalar_flux_final(sr, g) = 0.0; } } @@ -1265,7 +1211,6 @@ void FlatSourceDomain::set_adjoint_sources(const vector& forward_flux) source_regions_.external_source_present(sr) = 0; } } - // Divide the fixed source term by sigma t (to save time when applying each // iteration) #pragma omp parallel for @@ -1326,13 +1271,14 @@ void FlatSourceDomain::apply_mesh_to_cell_instances(int32_t i_cell, if ((target_material_id == C_NONE && !is_target_void) || cell_material_id == target_material_id) { int64_t sr = source_region_offsets_[i_cell] + j; - if (source_regions_.mesh(sr) != C_NONE) { - // print out the source region that is broken: + // Check if the key is already present in the mesh_map_ + if (mesh_map_.find(sr) != mesh_map_.end()) { fatal_error(fmt::format("Source region {} already has mesh idx {} " "applied, but trying to apply mesh idx {}", - sr, source_regions_.mesh(sr), mesh_idx)); + sr, mesh_map_[sr], mesh_idx)); } - source_regions_.mesh(sr) = mesh_idx; + // If the SR has not already been assigned, then we can write to it + mesh_map_[sr] = mesh_idx; } } } @@ -1402,18 +1348,9 @@ void FlatSourceDomain::apply_meshes() } } -void FlatSourceDomain::prepare_base_source_regions() -{ - std::swap(source_regions_, base_source_regions_); - source_regions_.negroups() = base_source_regions_.negroups(); - source_regions_.is_linear() = base_source_regions_.is_linear(); -} - SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( - int64_t sr, int mesh_bin, Position r, double dist, Direction u) + SourceRegionKey sr_key, Position r, Direction u) { - SourceRegionKey sr_key {sr, mesh_bin}; - // Case 1: Check if the source region key is already present in the permanent // map. This is the most common condition, as any source region visited in a // previous power iteration will already be present in the permanent map. If @@ -1475,9 +1412,8 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( gs.r() = r + TINY_BIT * u; gs.u() = {1.0, 0.0, 0.0}; exhaustive_find_cell(gs); - int gs_i_cell = gs.lowest_coord().cell(); - int64_t sr_found = source_region_offsets_[gs_i_cell] + gs.cell_instance(); - if (sr_found != sr) { + int64_t sr_found = lookup_base_source_region_idx(gs); + if (sr_found != sr_key.base_source_region_id) { discovered_source_regions_.unlock(sr_key); SourceRegionHandle handle; handle.is_numerical_fp_artifact_ = true; @@ -1485,9 +1421,9 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( } // Sanity check on mesh bin - int mesh_idx = base_source_regions_.mesh(sr); + int mesh_idx = lookup_mesh_idx(sr_key.base_source_region_id); if (mesh_idx == C_NONE) { - if (mesh_bin != 0) { + if (sr_key.mesh_bin != 0) { discovered_source_regions_.unlock(sr_key); SourceRegionHandle handle; handle.is_numerical_fp_artifact_ = true; @@ -1496,7 +1432,7 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( } else { Mesh* mesh = model::meshes[mesh_idx].get(); int bin_found = mesh->get_bin(r + TINY_BIT * u); - if (bin_found != mesh_bin) { + if (bin_found != sr_key.mesh_bin) { discovered_source_regions_.unlock(sr_key); SourceRegionHandle handle; handle.is_numerical_fp_artifact_ = true; @@ -1508,26 +1444,60 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( // condition only occurs the first time the source region is discovered // (typically in the first power iteration). In this case, we need to handle // creation of the new source region and its storage into the parallel map. - // The new source region is created by copying the base source region, so as - // to inherit material, external source, and some flux properties etc. We - // also pass the base source region id to allow the new source region to - // know which base source region it is derived from. - SourceRegion* sr_ptr = discovered_source_regions_.emplace( - sr_key, {base_source_regions_.get_source_region_handle(sr), sr}); - discovered_source_regions_.unlock(sr_key); + // Additionally, we need to determine the source region's material, initialize + // the starting scalar flux guess, and apply any known external sources. + + // Call the basic constructor for the source region and store in the parallel + // map. + bool is_linear = RandomRay::source_shape_ != RandomRaySourceShape::FLAT; + SourceRegion* sr_ptr = + discovered_source_regions_.emplace(sr_key, {negroups_, is_linear}); SourceRegionHandle handle {*sr_ptr}; - // Check if the new source region contains a point source and apply it if so - auto it2 = point_source_map_.find(sr_key); - if (it2 != point_source_map_.end()) { - int es = it2->second; - auto s = model::external_sources[es].get(); - auto is = dynamic_cast(s); - auto energy = dynamic_cast(is->energy()); - double strength_factor = is->strength(); - apply_external_source_to_source_region(energy, strength_factor, handle); - int material = handle.material(); - if (material != MATERIAL_VOID) { + // Determine the material + int gs_i_cell = gs.lowest_coord().cell(); + Cell& cell = *model::cells[gs_i_cell]; + int material = cell.material(gs.cell_instance()); + + // If material total XS is extremely low, just set it to void to avoid + // problems with 1/Sigma_t + for (int g = 0; g < negroups_; g++) { + double sigma_t = sigma_t_[material * negroups_ + g]; + if (sigma_t < MINIMUM_MACRO_XS) { + material = MATERIAL_VOID; + break; + } + } + + handle.material() = material; + + // Store the mesh index (if any) assigned to this source region + handle.mesh() = mesh_idx; + + if (settings::run_mode == RunMode::FIXED_SOURCE) { + // Determine if there are any volumetric sources, and apply them. + // Volumetric sources are specifc only to the base SR idx. + auto it_vol = + external_volumetric_source_map_.find(sr_key.base_source_region_id); + if (it_vol != external_volumetric_source_map_.end()) { + const vector& vol_sources = it_vol->second; + for (int src_idx : vol_sources) { + apply_external_source_to_source_region(src_idx, handle); + } + } + + // Determine if there are any point sources, and apply them. + // Point sources are specific to the source region key. + auto it_point = external_point_source_map_.find(sr_key); + if (it_point != external_point_source_map_.end()) { + const vector& point_sources = it_point->second; + for (int src_idx : point_sources) { + apply_external_source_to_source_region(src_idx, handle); + } + } + + // Divide external source term by sigma_t + if (material != C_NONE) { for (int g = 0; g < negroups_; g++) { double sigma_t = sigma_t_[material * negroups_ + g]; handle.external_source(g) /= sigma_t; @@ -1535,6 +1505,21 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( } } + // Compute the combined source term + update_single_neutron_source(handle); + + // Unlock the parallel map. Note: we may be tempted to release + // this lock earlier, and then just use the source region's lock to protect + // the flux/source initialization stages above. However, the rest of the code + // only protects updates to the new flux and volume fields, and assumes that + // the source is constant for the duration of transport. Thus, using just the + // source region's lock by itself would result in other threads potentially + // reading from the source before it is computed, as they won't use the lock + // when only reading from the SR's source. It would be expensive to protect + // those operations, whereas generating the SR is only done once, so we just + // hold the map's bucket lock until the source region is fully initialized. + discovered_source_regions_.unlock(sr_key); + return handle; } @@ -1620,4 +1605,52 @@ void FlatSourceDomain::apply_transport_stabilization() } } +// Determines the base source region index (i.e., a material filled cell +// instance) that corresponds to a particular location in the geometry. Requires +// that the "gs" object passed in has already been initialized and has called +// find_cell etc. +int64_t FlatSourceDomain::lookup_base_source_region_idx( + const GeometryState& gs) const +{ + int i_cell = gs.lowest_coord().cell(); + int64_t sr = source_region_offsets_[i_cell] + gs.cell_instance(); + return sr; +} + +// Determines the index of the mesh (if any) that has been applied +// to a particular base source region index. +int FlatSourceDomain::lookup_mesh_idx(int64_t sr) const +{ + int mesh_idx = C_NONE; + auto mesh_it = mesh_map_.find(sr); + if (mesh_it != mesh_map_.end()) { + mesh_idx = mesh_it->second; + } + return mesh_idx; +} + +// Determines the source region key that corresponds to a particular location in +// the geometry. This takes into account both the base source region index as +// well as the mesh bin if a mesh is applied to this source region for +// subdivision. +SourceRegionKey FlatSourceDomain::lookup_source_region_key( + const GeometryState& gs) const +{ + int64_t sr = lookup_base_source_region_idx(gs); + int64_t mesh_bin = lookup_mesh_bin(sr, gs.r()); + return SourceRegionKey {sr, mesh_bin}; +} + +// Determines the mesh bin that corresponds to a particular base source region +// index and position. +int64_t FlatSourceDomain::lookup_mesh_bin(int64_t sr, Position r) const +{ + int mesh_idx = lookup_mesh_idx(sr); + int mesh_bin = 0; + if (mesh_idx != C_NONE) { + mesh_bin = model::meshes[mesh_idx]->get_bin(r); + } + return mesh_bin; +} + } // namespace openmc diff --git a/src/random_ray/linear_source_domain.cpp b/src/random_ray/linear_source_domain.cpp index 81412164e..e1ad68e3d 100644 --- a/src/random_ray/linear_source_domain.cpp +++ b/src/random_ray/linear_source_domain.cpp @@ -34,25 +34,18 @@ void LinearSourceDomain::batch_reset() } } -void LinearSourceDomain::update_neutron_source(double k_eff) +void LinearSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) { - simulation::time_update_src.start(); - - double inverse_k_eff = 1.0 / k_eff; - -// Reset all source regions to zero (important for void regions) -#pragma omp parallel for - for (int64_t se = 0; se < n_source_elements(); se++) { - source_regions_.source(se) = 0.0; + // Reset all source regions to zero (important for void regions) + for (int g = 0; g < negroups_; g++) { + srh.source(g) = 0.0; } -#pragma omp parallel for - for (int64_t sr = 0; sr < n_source_regions(); sr++) { - int material = source_regions_.material(sr); - if (material == MATERIAL_VOID) { - continue; - } - MomentMatrix invM = source_regions_.mom_matrix(sr).inverse(); + // Add scattering + fission source + int material = srh.material(); + if (material != MATERIAL_VOID) { + double inverse_k_eff = 1.0 / k_eff_; + MomentMatrix invM = srh.mom_matrix().inverse(); for (int g_out = 0; g_out < negroups_; g_out++) { double sigma_t = sigma_t_[material * negroups_ + g_out]; @@ -64,8 +57,8 @@ void LinearSourceDomain::update_neutron_source(double k_eff) for (int g_in = 0; g_in < negroups_; g_in++) { // Handles for the flat and linear components of the flux - double flux_flat = source_regions_.scalar_flux_old(sr, g_in); - MomentArray flux_linear = source_regions_.flux_moments_old(sr, g_in); + double flux_flat = srh.scalar_flux_old(g_in); + MomentArray flux_linear = srh.flux_moments_old(g_in); // Handles for cross sections double sigma_s = @@ -81,7 +74,7 @@ void LinearSourceDomain::update_neutron_source(double k_eff) } // Compute the flat source term - source_regions_.source(sr, g_out) = + srh.source(g_out) = (scatter_flat + fission_flat * inverse_k_eff) / sigma_t; // Compute the linear source terms. In the first 10 iterations when the @@ -91,25 +84,21 @@ void LinearSourceDomain::update_neutron_source(double k_eff) // very small/noisy or have poorly developed spatial moments, so we zero // the source gradients (effectively making this a flat source region // temporarily), so as to improve stability. - if (simulation::current_batch > 10 && - source_regions_.source(sr, g_out) >= 0.0) { - source_regions_.source_gradients(sr, g_out) = + if (simulation::current_batch > 10 && srh.source(g_out) >= 0.0) { + srh.source_gradients(g_out) = invM * ((scatter_linear + fission_linear * inverse_k_eff) / sigma_t); } else { - source_regions_.source_gradients(sr, g_out) = {0.0, 0.0, 0.0}; + srh.source_gradients(g_out) = {0.0, 0.0, 0.0}; } } } + // Add external source if in fixed source mode if (settings::run_mode == RunMode::FIXED_SOURCE) { -// Add external source to flat source term if in fixed source mode -#pragma omp parallel for - for (int64_t se = 0; se < n_source_elements(); se++) { - source_regions_.source(se) += source_regions_.external_source(se); + for (int g = 0; g < negroups_; g++) { + srh.source(g) += srh.external_source(g); } } - - simulation::time_update_src.stop(); } void LinearSourceDomain::normalize_scalar_flux_and_volumes( diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 27f674c42..89a91449d 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -237,7 +237,6 @@ double RandomRay::distance_inactive_; double RandomRay::distance_active_; unique_ptr RandomRay::ray_source_; RandomRaySourceShape RandomRay::source_shape_ {RandomRaySourceShape::FLAT}; -bool RandomRay::mesh_subdivision_enabled_ {false}; RandomRaySampleMethod RandomRay::sample_method_ {RandomRaySampleMethod::PRNG}; RandomRay::RandomRay() @@ -336,71 +335,60 @@ void RandomRay::event_advance_ray() void RandomRay::attenuate_flux(double distance, bool is_active, double offset) { - // Determine source region index etc. - int i_cell = lowest_coord().cell(); - - // The base source region is the spatial region index - int64_t sr = domain_->source_region_offsets_[i_cell] + cell_instance(); + // Lookup base source region index + int64_t sr = domain_->lookup_base_source_region_idx(*this); // Perform ray tracing across mesh - if (mesh_subdivision_enabled_) { - // Determine the mesh index for the base source region, if any - int mesh_idx = domain_->base_source_regions_.mesh(sr); + // Determine the mesh index for the base source region, if any + int mesh_idx = domain_->lookup_mesh_idx(sr); - if (mesh_idx == C_NONE) { - // If there's no mesh being applied to this cell, then - // we just attenuate the flux as normal, and set - // the mesh bin to 0 - attenuate_flux_inner(distance, is_active, sr, 0, r()); - } else { - // If there is a mesh being applied to this cell, then - // we loop over all the bin crossings and attenuate - // separately. - Mesh* mesh = model::meshes[mesh_idx].get(); - - // We adjust the start and end positions of the ray slightly - // to accomodate for floating point precision issues that tend - // to occur at mesh boundaries that overlap with geometry lattice - // boundaries. - Position start = r() + (offset + TINY_BIT) * u(); - Position end = start + (distance - 2.0 * TINY_BIT) * u(); - double reduced_distance = (end - start).norm(); - - // Ray trace through the mesh and record bins and lengths - mesh_bins_.resize(0); - mesh_fractional_lengths_.resize(0); - mesh->bins_crossed(start, end, u(), mesh_bins_, mesh_fractional_lengths_); - - // Loop over all mesh bins and attenuate flux - for (int b = 0; b < mesh_bins_.size(); b++) { - double physical_length = reduced_distance * mesh_fractional_lengths_[b]; - attenuate_flux_inner( - physical_length, is_active, sr, mesh_bins_[b], start); - start += physical_length * u(); - } - } + if (mesh_idx == C_NONE) { + // If there's no mesh being applied to this cell, then + // we just attenuate the flux as normal, and set + // the mesh bin to 0 + attenuate_flux_inner(distance, is_active, sr, 0, r()); } else { - attenuate_flux_inner(distance, is_active, sr, C_NONE, r()); + // If there is a mesh being applied to this cell, then + // we loop over all the bin crossings and attenuate + // separately. + Mesh* mesh = model::meshes[mesh_idx].get(); + + // We adjust the start and end positions of the ray slightly + // to accomodate for floating point precision issues that tend + // to occur at mesh boundaries that overlap with geometry lattice + // boundaries. + Position start = r() + (offset + TINY_BIT) * u(); + Position end = start + (distance - 2.0 * TINY_BIT) * u(); + double reduced_distance = (end - start).norm(); + + // Ray trace through the mesh and record bins and lengths + mesh_bins_.resize(0); + mesh_fractional_lengths_.resize(0); + mesh->bins_crossed(start, end, u(), mesh_bins_, mesh_fractional_lengths_); + + // Loop over all mesh bins and attenuate flux + for (int b = 0; b < mesh_bins_.size(); b++) { + double physical_length = reduced_distance * mesh_fractional_lengths_[b]; + attenuate_flux_inner( + physical_length, is_active, sr, mesh_bins_[b], start); + start += physical_length * u(); + } } } void RandomRay::attenuate_flux_inner( double distance, bool is_active, int64_t sr, int mesh_bin, Position r) { + SourceRegionKey sr_key {sr, mesh_bin}; SourceRegionHandle srh; - if (mesh_subdivision_enabled_) { - srh = domain_->get_subdivided_source_region_handle( - sr, mesh_bin, r, distance, u()); - if (srh.is_numerical_fp_artifact_) { - return; - } - } else { - srh = domain_->source_regions_.get_source_region_handle(sr); + srh = domain_->get_subdivided_source_region_handle(sr_key, r, u()); + if (srh.is_numerical_fp_artifact_) { + return; } switch (source_shape_) { case RandomRaySourceShape::FLAT: - if (this->material() == MATERIAL_VOID) { + if (srh.material() == MATERIAL_VOID) { attenuate_flux_flat_source_void(srh, distance, is_active, r); } else { attenuate_flux_flat_source(srh, distance, is_active, r); @@ -408,7 +396,7 @@ void RandomRay::attenuate_flux_inner( break; case RandomRaySourceShape::LINEAR: case RandomRaySourceShape::LINEAR_XY: - if (this->material() == MATERIAL_VOID) { + if (srh.material() == MATERIAL_VOID) { attenuate_flux_linear_source_void(srh, distance, is_active, r); } else { attenuate_flux_linear_source(srh, distance, is_active, r); @@ -439,7 +427,7 @@ void RandomRay::attenuate_flux_flat_source( n_event()++; // Get material - int material = this->material(); + int material = srh.material(); // MOC incoming flux attenuation + source contribution/attenuation equation for (int g = 0; g < negroups_; g++) { @@ -490,7 +478,7 @@ void RandomRay::attenuate_flux_flat_source_void( // The number of geometric intersections is counted for reporting purposes n_event()++; - int material = this->material(); + int material = srh.material(); // If ray is in the active phase (not in dead zone), make contributions to // source region bookkeeping @@ -537,7 +525,7 @@ void RandomRay::attenuate_flux_linear_source( // The number of geometric intersections is counted for reporting purposes n_event()++; - int material = this->material(); + int material = srh.material(); Position& centroid = srh.centroid(); Position midpoint = r + u() * (distance / 2.0); @@ -810,27 +798,12 @@ void RandomRay::initialize_ray(uint64_t ray_id, FlatSourceDomain* domain) cell_born() = lowest_coord().cell(); } + SourceRegionKey sr_key = domain_->lookup_source_region_key(*this); + SourceRegionHandle srh = + domain_->get_subdivided_source_region_handle(sr_key, r(), u()); + // Initialize ray's starting angular flux to starting location's isotropic // source - int i_cell = lowest_coord().cell(); - int64_t sr = domain_->source_region_offsets_[i_cell] + cell_instance(); - - SourceRegionHandle srh; - if (mesh_subdivision_enabled_) { - int mesh_idx = domain_->base_source_regions_.mesh(sr); - int mesh_bin; - if (mesh_idx == C_NONE) { - mesh_bin = 0; - } else { - Mesh* mesh = model::meshes[mesh_idx].get(); - mesh_bin = mesh->get_bin(r()); - } - srh = - domain_->get_subdivided_source_region_handle(sr, mesh_bin, r(), 0.0, u()); - } else { - srh = domain_->source_regions_.get_source_region_handle(sr); - } - if (!srh.is_numerical_fp_artifact_) { for (int g = 0; g < negroups_; g++) { angular_flux_[g] = srh.source(g); diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index 388a778b8..d475b2593 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -47,97 +47,82 @@ void openmc_run_random_ray() if (mpi::master) validate_random_ray_inputs(); - // Declare forward flux so that it can be saved for later adjoint simulation - vector forward_flux; - SourceRegionContainer forward_source_regions; - SourceRegionContainer forward_base_source_regions; - std::unordered_map - forward_source_region_map; + // Initialize Random Ray Simulation Object + RandomRaySimulation sim; - { - // Initialize Random Ray Simulation Object - RandomRaySimulation sim; + // Initialize fixed sources, if present + sim.apply_fixed_sources_and_mesh_domains(); - // Initialize fixed sources, if present - sim.apply_fixed_sources_and_mesh_domains(); + // Begin main simulation timer + simulation::time_total.start(); - // Begin main simulation timer - simulation::time_total.start(); + // Execute random ray simulation + sim.simulate(); - // Execute random ray simulation - sim.simulate(); + // End main simulation timer + simulation::time_total.stop(); - // End main simulation timer - simulation::time_total.stop(); - - // Normalize and save the final forward flux - sim.domain()->serialize_final_fluxes(forward_flux); - - double source_normalization_factor = - sim.domain()->compute_fixed_source_normalization_factor() / - (settings::n_batches - settings::n_inactive); + // Normalize and save the final forward flux + double source_normalization_factor = + sim.domain()->compute_fixed_source_normalization_factor() / + (settings::n_batches - settings::n_inactive); #pragma omp parallel for - for (uint64_t i = 0; i < forward_flux.size(); i++) { - forward_flux[i] *= source_normalization_factor; - } - - forward_source_regions = sim.domain()->source_regions_; - forward_source_region_map = sim.domain()->source_region_map_; - forward_base_source_regions = sim.domain()->base_source_regions_; - - // Finalize OpenMC - openmc_simulation_finalize(); - - // Output all simulation results - sim.output_simulation_results(); + for (uint64_t se = 0; se < sim.domain()->n_source_elements(); se++) { + sim.domain()->source_regions_.scalar_flux_final(se) *= + source_normalization_factor; } + // Finalize OpenMC + openmc_simulation_finalize(); + + // Output all simulation results + sim.output_simulation_results(); + ////////////////////////////////////////////////////////// // Run adjoint simulation (if enabled) ////////////////////////////////////////////////////////// - if (adjoint_needed) { - reset_timers(); - - // Configure the domain for adjoint simulation - FlatSourceDomain::adjoint_ = true; - - if (mpi::master) - header("ADJOINT FLUX SOLVE", 3); - - // Initialize OpenMC general data structures - openmc_simulation_init(); - - // Initialize Random Ray Simulation Object - RandomRaySimulation adjoint_sim; - - // Initialize adjoint fixed sources, if present - adjoint_sim.prepare_fixed_sources_adjoint(forward_flux, - forward_source_regions, forward_base_source_regions, - forward_source_region_map); - - // Transpose scattering matrix - adjoint_sim.domain()->transpose_scattering_matrix(); - - // Swap nu_sigma_f and chi - adjoint_sim.domain()->nu_sigma_f_.swap(adjoint_sim.domain()->chi_); - - // Begin main simulation timer - simulation::time_total.start(); - - // Execute random ray simulation - adjoint_sim.simulate(); - - // End main simulation timer - simulation::time_total.stop(); - - // Finalize OpenMC - openmc_simulation_finalize(); - - // Output all simulation results - adjoint_sim.output_simulation_results(); + if (!adjoint_needed) { + return; } + + reset_timers(); + + // Configure the domain for adjoint simulation + FlatSourceDomain::adjoint_ = true; + + if (mpi::master) + header("ADJOINT FLUX SOLVE", 3); + + // Initialize OpenMC general data structures + openmc_simulation_init(); + + sim.domain()->k_eff_ = 1.0; + + // Initialize adjoint fixed sources, if present + sim.prepare_fixed_sources_adjoint(); + + // Transpose scattering matrix + sim.domain()->transpose_scattering_matrix(); + + // Swap nu_sigma_f and chi + sim.domain()->nu_sigma_f_.swap(sim.domain()->chi_); + + // Begin main simulation timer + simulation::time_total.start(); + + // Execute random ray simulation + sim.simulate(); + + // End main simulation timer + simulation::time_total.stop(); + + // Finalize OpenMC + openmc_simulation_finalize(); + + // Output all simulation results + sim.output_simulation_results(); } // Enforces restrictions on inputs in random ray mode. While there are @@ -348,7 +333,6 @@ void validate_random_ray_inputs() // when generating weight windows with FW-CADIS and an overlaid mesh. /////////////////////////////////////////////////////////////////// if (RandomRay::source_shape_ == RandomRaySourceShape::LINEAR && - RandomRay::mesh_subdivision_enabled_ && variance_reduction::weight_windows.size() > 0) { warning( "Linear sources may result in negative fluxes in small source regions " @@ -366,7 +350,6 @@ void openmc_reset_random_ray() FlatSourceDomain::mesh_domain_map_.clear(); RandomRay::ray_source_.reset(); RandomRay::source_shape_ = RandomRaySourceShape::FLAT; - RandomRay::mesh_subdivision_enabled_ = false; RandomRay::sample_method_ = RandomRaySampleMethod::PRNG; } @@ -412,20 +395,11 @@ void RandomRaySimulation::apply_fixed_sources_and_mesh_domains() } } -void RandomRaySimulation::prepare_fixed_sources_adjoint( - vector& forward_flux, SourceRegionContainer& forward_source_regions, - SourceRegionContainer& forward_base_source_regions, - std::unordered_map& - forward_source_region_map) +void RandomRaySimulation::prepare_fixed_sources_adjoint() { + domain_->source_regions_.adjoint_reset(); if (settings::run_mode == RunMode::FIXED_SOURCE) { - if (RandomRay::mesh_subdivision_enabled_) { - domain_->source_regions_ = forward_source_regions; - domain_->source_region_map_ = forward_source_region_map; - domain_->base_source_regions_ = forward_base_source_regions; - domain_->source_regions_.adjoint_reset(); - } - domain_->set_adjoint_sources(forward_flux); + domain_->set_adjoint_sources(); } } @@ -445,22 +419,18 @@ void RandomRaySimulation::simulate() simulation::total_weight = 1.0; // Update source term (scattering + fission) - domain_->update_neutron_source(k_eff_); + domain_->update_all_neutron_sources(); - // Reset scalar fluxes, iteration volume tallies, and region hit flags to - // zero + // Reset scalar fluxes, iteration volume tallies, and region hit flags + // to zero domain_->batch_reset(); - // At the beginning of the simulation, if mesh subvivision is in use, we + // At the beginning of the simulation, if mesh subdivision is in use, we // need to swap the main source region container into the base container, // as the main source region container will be used to hold the true // subdivided source regions. The base container will therefore only // contain the external source region information, the mesh indices, // material properties, and initial guess values for the flux/source. - if (RandomRay::mesh_subdivision_enabled_ && - simulation::current_batch == 1 && !FlatSourceDomain::adjoint_) { - domain_->prepare_base_source_regions(); - } // Start timer for transport simulation::time_transport.start(); @@ -476,11 +446,9 @@ void RandomRaySimulation::simulate() simulation::time_transport.stop(); - // If using mesh subdivision, add any newly discovered source regions - // to the main source region container. - if (RandomRay::mesh_subdivision_enabled_) { - domain_->finalize_discovered_source_regions(); - } + // Add any newly discovered source regions to the main source region + // container. + domain_->finalize_discovered_source_regions(); // Normalize scalar flux and update volumes domain_->normalize_scalar_flux_and_volumes( @@ -494,10 +462,10 @@ void RandomRaySimulation::simulate() if (settings::run_mode == RunMode::EIGENVALUE) { // Compute random ray k-eff - k_eff_ = domain_->compute_k_eff(k_eff_); + domain_->compute_k_eff(); // Store random ray k-eff into OpenMC's native k-eff variable - global_tally_tracklength = k_eff_; + global_tally_tracklength = domain_->k_eff_; } // Execute all tallying tasks, if this is an active batch @@ -507,12 +475,6 @@ void RandomRaySimulation::simulate() // estimate domain_->accumulate_iteration_flux(); - // Generate mapping between source regions and tallies - if (!domain_->mapped_all_tallies_ && - !RandomRay::mesh_subdivision_enabled_) { - domain_->convert_source_regions_to_tallies(0); - } - // Use above mapping to contribute FSR flux data to appropriate // tallies domain_->random_ray_tally(); @@ -522,7 +484,7 @@ void RandomRaySimulation::simulate() domain_->flux_swap(); // Check for any obvious insabilities/nans/infs - instability_check(n_hits, k_eff_, avg_miss_rate_); + instability_check(n_hits, domain_->k_eff_, avg_miss_rate_); } // End MPI master work // Finalize the current batch @@ -571,7 +533,7 @@ void RandomRaySimulation::instability_check( } if (k_eff > 10.0 || k_eff < 0.01 || !(std::isfinite(k_eff))) { - fatal_error("Instability detected"); + fatal_error(fmt::format("Instability detected: k-eff = {:.5f}", k_eff)); } } } diff --git a/src/random_ray/source_region.cpp b/src/random_ray/source_region.cpp index 1205b995a..3b06f0ed0 100644 --- a/src/random_ray/source_region.cpp +++ b/src/random_ray/source_region.cpp @@ -48,7 +48,7 @@ SourceRegion::SourceRegion(int negroups, bool is_linear) } scalar_flux_new_.assign(negroups, 0.0); - source_.resize(negroups); + source_.assign(negroups, 0.0); scalar_flux_final_.assign(negroups, 0.0); tally_task_.resize(negroups); @@ -60,25 +60,6 @@ SourceRegion::SourceRegion(int negroups, bool is_linear) } } -SourceRegion::SourceRegion(const SourceRegionHandle& handle, int64_t parent_sr) - : SourceRegion(handle.negroups_, handle.is_linear_) -{ - material_ = handle.material(); - mesh_ = handle.mesh(); - parent_sr_ = parent_sr; - for (int g = 0; g < scalar_flux_new_.size(); g++) { - scalar_flux_old_[g] = handle.scalar_flux_old(g); - source_[g] = handle.source(g); - } - - if (settings::run_mode == RunMode::FIXED_SOURCE) { - external_source_present_ = handle.external_source_present(); - for (int g = 0; g < scalar_flux_new_.size(); g++) { - external_source_[g] = handle.external_source(g); - } - } -} - //============================================================================== // SourceRegionContainer implementation //============================================================================== @@ -259,9 +240,12 @@ void SourceRegionContainer::adjoint_reset() MomentMatrix {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}); std::fill(mom_matrix_t_.begin(), mom_matrix_t_.end(), MomentMatrix {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}); - std::fill(scalar_flux_old_.begin(), scalar_flux_old_.end(), 0.0); + if (settings::run_mode == RunMode::FIXED_SOURCE) { + std::fill(scalar_flux_old_.begin(), scalar_flux_old_.end(), 0.0); + } else { + std::fill(scalar_flux_old_.begin(), scalar_flux_old_.end(), 1.0); + } std::fill(scalar_flux_new_.begin(), scalar_flux_new_.end(), 0.0); - std::fill(scalar_flux_final_.begin(), scalar_flux_final_.end(), 0.0); std::fill(source_.begin(), source_.end(), 0.0f); std::fill(external_source_.begin(), external_source_.end(), 0.0f); std::fill(source_gradients_.begin(), source_gradients_.end(), diff --git a/src/settings.cpp b/src/settings.cpp index 03d42bb9d..f9a2469db 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -346,7 +346,6 @@ void get_run_parameters(pugi::xml_node node_base) } FlatSourceDomain::mesh_domain_map_[mesh_id].emplace_back( type, domain_id); - RandomRay::mesh_subdivision_enabled_ = true; } } } diff --git a/tests/regression_tests/random_ray_low_density/__init__.py b/tests/regression_tests/random_ray_low_density/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_low_density/inputs_true.dat b/tests/regression_tests/random_ray_low_density/inputs_true.dat new file mode 100644 index 000000000..c4fd06f42 --- /dev/null +++ b/tests/regression_tests/random_ray_low_density/inputs_true.dat @@ -0,0 +1,244 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + 2.5 2.5 2.5 + 12 12 12 + 0.0 0.0 0.0 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 + + + + + + + + + + fixed source + 90 + 10 + 5 + + + 100.0 1.0 + + + universe + 1 + + + multi-group + + 500.0 + 100.0 + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + True + + + + + 1 + + + 2 + + + 3 + + + 3 + flux + tracklength + + + 2 + flux + tracklength + + + 1 + flux + tracklength + + + diff --git a/tests/regression_tests/random_ray_low_density/results_true.dat b/tests/regression_tests/random_ray_low_density/results_true.dat new file mode 100644 index 000000000..a4b3ee1bc --- /dev/null +++ b/tests/regression_tests/random_ray_low_density/results_true.dat @@ -0,0 +1,9 @@ +tally 1: +5.973607E-01 +7.155477E-02 +tally 2: +3.206216E-02 +2.063375E-04 +tally 3: +2.096415E-03 +8.804963E-07 diff --git a/tests/regression_tests/random_ray_low_density/test.py b/tests/regression_tests/random_ray_low_density/test.py new file mode 100644 index 000000000..1b4ffb781 --- /dev/null +++ b/tests/regression_tests/random_ray_low_density/test.py @@ -0,0 +1,60 @@ +import os + +import numpy as np +import openmc +from openmc.examples import random_ray_three_region_cube + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +def test_random_ray_low_density(): + model = random_ray_three_region_cube() + + # Rebuild the MGXS library to have a material with very + # low macroscopic cross sections + ebins = [1e-5, 20.0e6] + groups = openmc.mgxs.EnergyGroups(group_edges=ebins) + + void_sigma_a = 4.0e-6 + void_sigma_s = 3.0e-4 + void_mat_data = openmc.XSdata('void', groups) + void_mat_data.order = 0 + void_mat_data.set_total([void_sigma_a + void_sigma_s]) + void_mat_data.set_absorption([void_sigma_a]) + void_mat_data.set_scatter_matrix( + np.rollaxis(np.array([[[void_sigma_s]]]), 0, 3)) + + absorber_sigma_a = 0.75 + absorber_sigma_s = 0.25 + absorber_mat_data = openmc.XSdata('absorber', groups) + absorber_mat_data.order = 0 + absorber_mat_data.set_total([absorber_sigma_a + absorber_sigma_s]) + absorber_mat_data.set_absorption([absorber_sigma_a]) + absorber_mat_data.set_scatter_matrix( + np.rollaxis(np.array([[[absorber_sigma_s]]]), 0, 3)) + + multiplier = 0.0000001 + source_sigma_a = void_sigma_a * multiplier + source_sigma_s = void_sigma_s * multiplier + source_mat_data = openmc.XSdata('source', groups) + source_mat_data.order = 0 + source_mat_data.set_total([source_sigma_a + source_sigma_s]) + source_mat_data.set_absorption([source_sigma_a]) + source_mat_data.set_scatter_matrix( + np.rollaxis(np.array([[[source_sigma_s]]]), 0, 3)) + + mg_cross_sections_file = openmc.MGXSLibrary(groups) + mg_cross_sections_file.add_xsdatas( + [source_mat_data, void_mat_data, absorber_mat_data]) + mg_cross_sections_file.export_to_hdf5() + + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() diff --git a/tests/regression_tests/random_ray_point_source_locator/results_true.dat b/tests/regression_tests/random_ray_point_source_locator/results_true.dat index 1785dda57..8c6f358dd 100644 --- a/tests/regression_tests/random_ray_point_source_locator/results_true.dat +++ b/tests/regression_tests/random_ray_point_source_locator/results_true.dat @@ -1,9 +1,9 @@ tally 1: -2.633900E+00 -2.948207E+00 +2.633923E+00 +2.948228E+00 tally 2: -1.440463E-01 -3.294032E-03 +1.440456E-01 +3.293984E-03 tally 3: 9.425207E-03 1.089748E-05 From 1dacf4fd2bba3582b575b6abf92b5d201eabab37 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Thu, 2 Oct 2025 11:48:02 -0500 Subject: [PATCH 123/373] Add missing documentation on in depletion chain file format (#3590) Co-authored-by: Paul Romano Co-authored-by: April Novak --- docs/source/io_formats/depletion_chain.rst | 21 +++++++++++++++++++++ openmc/data/decay.py | 2 +- 2 files changed, 22 insertions(+), 1 deletion(-) diff --git a/docs/source/io_formats/depletion_chain.rst b/docs/source/io_formats/depletion_chain.rst index 89c76525f..74413e7b6 100644 --- a/docs/source/io_formats/depletion_chain.rst +++ b/docs/source/io_formats/depletion_chain.rst @@ -56,6 +56,27 @@ attributes: .. _io_chain_reaction: +-------------------- +```` Element +-------------------- + +The ```` element represents photon and electron sources associated with +the decay of a nuclide and contains information to construct an +:class:`openmc.stats.Univariate` object that represents this emission as an +energy distribution. This element has the following attributes: + + :type: + The type of :class:`openmc.stats.Univariate` source term. + + :particle: + The type of particle emitted, e.g., 'photon' or 'electron' + + :parameters: + The parameters of the source term, e.g., for a + :class:`openmc.stats.Discrete` source, the energies (in [eV]) at which the + particles are emitted and their relative intensities in [Bq/atom] (in other + words, decay constants). + ---------------------- ```` Element ---------------------- diff --git a/openmc/data/decay.py b/openmc/data/decay.py index 1a11d3614..c8a0bb5e7 100644 --- a/openmc/data/decay.py +++ b/openmc/data/decay.py @@ -591,7 +591,7 @@ def decay_photon_energy(nuclide: str) -> Univariate | None: openmc.stats.Univariate or None Distribution of energies in [eV] of photons emitted from decay, or None if no photon source exists. Note that the probabilities represent - intensities, given as [Bq]. + intensities, given as [Bq/atom] (in other words, decay constants). """ if not _DECAY_PHOTON_ENERGY: chain_file = openmc.config.get('chain_file') From 91a19cf2201731017e02e445f2fc5995cfa51c46 Mon Sep 17 00:00:00 2001 From: Perry <100789850+yrrepy@users.noreply.github.com> Date: Thu, 2 Oct 2025 14:50:42 -0700 Subject: [PATCH 124/373] Ensure weight_windows_file information is read from XML (#3587) Co-authored-by: Paul Romano --- openmc/settings.py | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/openmc/settings.py b/openmc/settings.py index 7bbc31c19..dc6fa99f9 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -1641,6 +1641,7 @@ class Settings: if mesh_memo is not None: mesh_memo.add(ww.mesh.id) + def _create_weight_windows_on_subelement(self, root): if self._weight_windows_on is not None: elem = ET.SubElement(root, "weight_windows_on") elem.text = str(self._weight_windows_on).lower() @@ -2074,10 +2075,16 @@ class Settings: ww = WeightWindows.from_xml_element(elem, meshes) self.weight_windows.append(ww) + def _weight_windows_on_from_xml_element(self, root): text = get_text(root, 'weight_windows_on') if text is not None: self.weight_windows_on = text in ('true', '1') + def _weight_windows_file_from_xml_element(self, root): + text = get_text(root, 'weight_windows_file') + if text is not None: + self.weight_windows_file = text + def _weight_window_checkpoints_from_xml_element(self, root): elem = root.find('weight_window_checkpoints') if elem is None: @@ -2214,6 +2221,7 @@ class Settings: self._create_log_grid_bins_subelement(element) self._create_write_initial_source_subelement(element) self._create_weight_windows_subelement(element, mesh_memo) + self._create_weight_windows_on_subelement(element) self._create_weight_window_generators_subelement(element, mesh_memo) self._create_weight_windows_file_element(element) self._create_weight_window_checkpoints_subelement(element) @@ -2324,6 +2332,8 @@ class Settings: settings._log_grid_bins_from_xml_element(elem) settings._write_initial_source_from_xml_element(elem) settings._weight_windows_from_xml_element(elem, meshes) + settings._weight_windows_on_from_xml_element(elem) + settings._weight_windows_file_from_xml_element(elem) settings._weight_window_generators_from_xml_element(elem, meshes) settings._weight_window_checkpoints_from_xml_element(elem) settings._max_history_splits_from_xml_element(elem) From 7806703c2614853be2d2ce49860e673e208145da Mon Sep 17 00:00:00 2001 From: Copilot <198982749+Copilot@users.noreply.github.com> Date: Thu, 2 Oct 2025 22:52:39 +0000 Subject: [PATCH 125/373] Fix random ray source region mesh export when using model.export_to_xml() (#3579) Co-authored-by: copilot-swe-agent[bot] <198982749+Copilot@users.noreply.github.com> Co-authored-by: jtramm <1009059+jtramm@users.noreply.github.com> Co-authored-by: Paul Romano --- openmc/settings.py | 20 +++++++++++---- .../inputs_true.dat | 4 +-- .../random_ray_adjoint_k_eff/inputs_true.dat | 4 +-- .../cell/inputs_true.dat | 2 +- .../material/inputs_true.dat | 2 +- .../universe/inputs_true.dat | 2 +- .../linear/inputs_true.dat | 2 +- .../linear_xy/inputs_true.dat | 2 +- .../flat/inputs_true.dat | 2 +- .../linear/inputs_true.dat | 2 +- .../False/inputs_true.dat | 2 +- .../True/inputs_true.dat | 2 +- .../flat/inputs_true.dat | 2 +- .../linear_xy/inputs_true.dat | 2 +- .../random_ray_halton_samples/inputs_true.dat | 2 +- .../random_ray_k_eff/inputs_true.dat | 2 +- .../random_ray_k_eff_mesh/inputs_true.dat | 2 +- .../random_ray_linear/linear/inputs_true.dat | 2 +- .../linear_xy/inputs_true.dat | 2 +- .../random_ray_low_density/inputs_true.dat | 2 +- .../inputs_true.dat | 2 +- .../random_ray_void/flat/inputs_true.dat | 2 +- .../random_ray_void/linear/inputs_true.dat | 2 +- .../hybrid/inputs_true.dat | 2 +- .../naive/inputs_true.dat | 2 +- .../simulation_averaged/inputs_true.dat | 2 +- .../hybrid/inputs_true.dat | 2 +- .../naive/inputs_true.dat | 2 +- .../simulation_averaged/inputs_true.dat | 2 +- .../weightwindows_fw_cadis/inputs_true.dat | 2 +- .../flat/inputs_true.dat | 2 +- .../linear/inputs_true.dat | 2 +- tests/unit_tests/test_settings.py | 25 ++++++++++++++++++- 33 files changed, 72 insertions(+), 39 deletions(-) diff --git a/openmc/settings.py b/openmc/settings.py index dc6fa99f9..8f8aedc93 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -1715,9 +1715,15 @@ class Settings: domain_elem = ET.SubElement(mesh_elem, 'domain') domain_elem.set('id', str(domain.id)) domain_elem.set('type', domain.__class__.__name__.lower()) - if mesh_memo is not None and mesh.id not in mesh_memo: + # See if a element already exists -- if not, add it + path = f"./mesh[@id='{mesh.id}']" + if root.find(path) is None: root.append(mesh.to_xml_element()) - mesh_memo.add(mesh.id) + if mesh_memo is not None: + mesh_memo.add(mesh.id) + elif isinstance(value, bool): + subelement = ET.SubElement(element, key) + subelement.text = str(value).lower() else: subelement = ET.SubElement(element, key) subelement.text = str(value) @@ -2110,7 +2116,7 @@ class Settings: if text is not None: self.max_tracks = int(text) - def _random_ray_from_xml_element(self, root): + def _random_ray_from_xml_element(self, root, meshes=None): elem = root.find('random_ray') if elem is not None: self.random_ray = {} @@ -2137,7 +2143,11 @@ class Settings: elif child.tag == 'source_region_meshes': self.random_ray['source_region_meshes'] = [] for mesh_elem in child.findall('mesh'): - mesh = MeshBase.from_xml_element(mesh_elem) + mesh_id = int(get_text(mesh_elem, 'id')) + if meshes and mesh_id in meshes: + mesh = meshes[mesh_id] + else: + mesh = MeshBase.from_xml_element(mesh_elem) domains = [] for domain_elem in mesh_elem.findall('domain'): domain_id = int(get_text(domain_elem, "id")) @@ -2339,7 +2349,7 @@ class Settings: settings._max_history_splits_from_xml_element(elem) settings._max_tracks_from_xml_element(elem) settings._max_secondaries_from_xml_element(elem) - settings._random_ray_from_xml_element(elem) + settings._random_ray_from_xml_element(elem, meshes) settings._use_decay_photons_from_xml_element(elem) settings._source_rejection_fraction_from_xml_element(elem) diff --git a/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat b/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat index 30e62a885..0adfc5488 100644 --- a/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat +++ b/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat @@ -212,8 +212,8 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True - True + true + true naive diff --git a/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat b/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat index cd4e92aa1..073348c41 100644 --- a/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat +++ b/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat @@ -85,8 +85,8 @@ -1.26 -1.26 -1 1.26 1.26 1 - True - True + true + true diff --git a/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat index 4b8af76aa..9f1987f3a 100644 --- a/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat index 82fe48b61..b4f57dbfa 100644 --- a/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat index c4fd06f42..ab91f74e5 100644 --- a/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat index 4085b0c7a..220fa7db6 100644 --- a/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true linear diff --git a/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat index ff085d2fb..f8c443085 100644 --- a/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true linear_xy diff --git a/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat index 12c4d74ed..c84e544fc 100644 --- a/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat index 07adb1ff5..05c4846e6 100644 --- a/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat index ab077ae8a..0c870e100 100644 --- a/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - False + false diff --git a/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat index c4fd06f42..ab91f74e5 100644 --- a/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat index a124b5e3c..0c05a71df 100644 --- a/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat @@ -115,7 +115,7 @@ -1.26 -1.26 -1 1.26 1.26 1 - False + false flat diff --git a/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat index cc557afb6..a67495bf1 100644 --- a/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat @@ -115,7 +115,7 @@ -1.26 -1.26 -1 1.26 1.26 1 - False + false linear_xy diff --git a/tests/regression_tests/random_ray_halton_samples/inputs_true.dat b/tests/regression_tests/random_ray_halton_samples/inputs_true.dat index 3f058e45c..36d5f6f22 100644 --- a/tests/regression_tests/random_ray_halton_samples/inputs_true.dat +++ b/tests/regression_tests/random_ray_halton_samples/inputs_true.dat @@ -85,7 +85,7 @@ -1.26 -1.26 -1 1.26 1.26 1 - True + true halton diff --git a/tests/regression_tests/random_ray_k_eff/inputs_true.dat b/tests/regression_tests/random_ray_k_eff/inputs_true.dat index 33c9cac33..545bd1d45 100644 --- a/tests/regression_tests/random_ray_k_eff/inputs_true.dat +++ b/tests/regression_tests/random_ray_k_eff/inputs_true.dat @@ -85,7 +85,7 @@ -1.26 -1.26 -1 1.26 1.26 1 - True + true diff --git a/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat b/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat index f0822d9f9..98badea18 100644 --- a/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat +++ b/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat @@ -85,7 +85,7 @@ -1.26 -1.26 -1 1.26 1.26 1 - True + true diff --git a/tests/regression_tests/random_ray_linear/linear/inputs_true.dat b/tests/regression_tests/random_ray_linear/linear/inputs_true.dat index 006996557..a43a66e71 100644 --- a/tests/regression_tests/random_ray_linear/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_linear/linear/inputs_true.dat @@ -85,7 +85,7 @@ -1.26 -1.26 -1 1.26 1.26 1 - True + true linear diff --git a/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat b/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat index 81527c479..7f76f2fd1 100644 --- a/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat +++ b/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat @@ -85,7 +85,7 @@ -1.26 -1.26 -1 1.26 1.26 1 - True + true linear_xy diff --git a/tests/regression_tests/random_ray_low_density/inputs_true.dat b/tests/regression_tests/random_ray_low_density/inputs_true.dat index c4fd06f42..ab91f74e5 100644 --- a/tests/regression_tests/random_ray_low_density/inputs_true.dat +++ b/tests/regression_tests/random_ray_low_density/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat b/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat index 82ad979da..088f803bf 100644 --- a/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat +++ b/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat @@ -211,7 +211,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/regression_tests/random_ray_void/flat/inputs_true.dat b/tests/regression_tests/random_ray_void/flat/inputs_true.dat index ea8c22f0b..aa28e7b68 100644 --- a/tests/regression_tests/random_ray_void/flat/inputs_true.dat +++ b/tests/regression_tests/random_ray_void/flat/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true flat diff --git a/tests/regression_tests/random_ray_void/linear/inputs_true.dat b/tests/regression_tests/random_ray_void/linear/inputs_true.dat index a089604ef..e4b2f22fa 100644 --- a/tests/regression_tests/random_ray_void/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_void/linear/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true linear diff --git a/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat index 089534d74..8e8a8ed9b 100644 --- a/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true hybrid diff --git a/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat index 56507df04..1e25b97da 100644 --- a/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true naive diff --git a/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat index 0331b562c..78c162697 100644 --- a/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true simulation_averaged diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat index 343833210..47a8a7182 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true linear hybrid diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat index 50be43eb3..80a9ada4d 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true linear naive diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat index 3d64ab978..4f032a62a 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat @@ -212,7 +212,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true linear simulation_averaged diff --git a/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat index 448b4b145..5fa6505dd 100644 --- a/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat @@ -227,7 +227,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true naive diff --git a/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat index d82aa6fae..ceb89e6e3 100644 --- a/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat @@ -227,7 +227,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat index 9e4b21d27..c7691e950 100644 --- a/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat @@ -227,7 +227,7 @@ 0.0 0.0 0.0 30.0 30.0 30.0 - True + true diff --git a/tests/unit_tests/test_settings.py b/tests/unit_tests/test_settings.py index 6611e4227..a6abca41a 100644 --- a/tests/unit_tests/test_settings.py +++ b/tests/unit_tests/test_settings.py @@ -59,12 +59,23 @@ def test_export_to_xml(run_in_tmpdir): s.electron_treatment = 'led' s.write_initial_source = True s.weight_window_checkpoints = {'surface': True, 'collision': False} + source_region_mesh = openmc.RegularMesh() + source_region_mesh.dimension = [2, 2, 2] + source_region_mesh.lower_left = [-2, -2, -2] + source_region_mesh.upper_right = [2, 2, 2] + root_universe = openmc.Universe() s.random_ray = { 'distance_inactive': 10.0, 'distance_active': 100.0, 'ray_source': openmc.IndependentSource( space=openmc.stats.Box((-1., -1., -1.), (1., 1., 1.)) - ) + ), + 'source_region_meshes': [(source_region_mesh, [root_universe])], + 'volume_estimator': 'hybrid', + 'source_shape': 'linear', + 'volume_normalized_flux_tallies': True, + 'adjoint': False, + 'sample_method': 'halton' } s.max_particle_events = 100 s.max_secondaries = 1_000_000 @@ -145,5 +156,17 @@ def test_export_to_xml(run_in_tmpdir): assert s.random_ray['distance_active'] == 100.0 assert s.random_ray['ray_source'].space.lower_left == [-1., -1., -1.] assert s.random_ray['ray_source'].space.upper_right == [1., 1., 1.] + assert 'source_region_meshes' in s.random_ray + assert len(s.random_ray['source_region_meshes']) == 1 + mesh_and_domains = s.random_ray['source_region_meshes'][0] + recovered_mesh = mesh_and_domains[0] + assert recovered_mesh.dimension == (2, 2, 2) + assert recovered_mesh.lower_left == [-2., -2., -2.] + assert recovered_mesh.upper_right == [2., 2., 2.] + assert s.random_ray['volume_estimator'] == 'hybrid' + assert s.random_ray['source_shape'] == 'linear' + assert s.random_ray['volume_normalized_flux_tallies'] + assert not s.random_ray['adjoint'] + assert s.random_ray['sample_method'] == 'halton' assert s.max_secondaries == 1_000_000 assert s.source_rejection_fraction == 0.01 From 8a62e7e3235f75810cf59fc80bd69951e0d99fda Mon Sep 17 00:00:00 2001 From: Thomas Kittelmann Date: Fri, 3 Oct 2025 01:27:36 +0200 Subject: [PATCH 126/373] Fix caching issue when using NCrystal materials (#3538) Co-authored-by: Jose Ignacio Marquez Damian <22483345+marquezj@users.noreply.github.com> Co-authored-by: Paul Romano --- include/openmc/particle_data.h | 7 ++++--- openmc/plotter.py | 2 +- src/particle.cpp | 4 +++- 3 files changed, 8 insertions(+), 5 deletions(-) diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index afcd56476..5383487d4 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -154,9 +154,10 @@ struct NuclideMicroXS { // Energy and temperature last used to evaluate these cross sections. If // these values have changed, then the cross sections must be re-evaluated. - double last_E {0.0}; //!< Last evaluated energy - double last_sqrtkT {0.0}; //!< Last temperature in sqrt(Boltzmann constant - //!< * temperature (eV)) + double last_E {0.0}; //!< Last evaluated energy + double last_sqrtkT {0.0}; //!< Last temperature in sqrt(Boltzmann constant + //!< * temperature (eV)) + double ncrystal_xs {-1.0}; //!< NCrystal cross section }; //============================================================================== diff --git a/openmc/plotter.py b/openmc/plotter.py index 693cdaca4..abd8ab6dd 100644 --- a/openmc/plotter.py +++ b/openmc/plotter.py @@ -501,7 +501,7 @@ def _calculate_cexs_nuclide(this, types, temperature=294., sab_name=None, elif ncrystal_cfg: import NCrystal nc_scatter = NCrystal.createScatter(ncrystal_cfg) - nc_func = nc_scatter.crossSectionNonOriented + nc_func = nc_scatter.xsect nc_emax = 5 # eV # this should be obtained from NCRYSTAL_MAX_ENERGY energy_grid = np.union1d(np.geomspace(min(energy_grid), 1.1*nc_emax, diff --git a/src/particle.cpp b/src/particle.cpp index 402af2498..06ccf462a 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -855,10 +855,12 @@ void Particle::update_neutron_xs( // If the cache doesn't match, recalculate micro xs if (this->E() != micro.last_E || this->sqrtkT() != micro.last_sqrtkT || - i_sab != micro.index_sab || sab_frac != micro.sab_frac) { + i_sab != micro.index_sab || sab_frac != micro.sab_frac || + ncrystal_xs != micro.ncrystal_xs) { data::nuclides[i_nuclide]->calculate_xs(i_sab, i_grid, sab_frac, *this); // If NCrystal is being used, update micro cross section cache + micro.ncrystal_xs = ncrystal_xs; if (ncrystal_xs >= 0.0) { data::nuclides[i_nuclide]->calculate_elastic_xs(*this); ncrystal_update_micro(ncrystal_xs, micro); From 50071aa3bd29b78f28fe4c8efe211cb5f65778ee Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 3 Oct 2025 17:09:57 +0200 Subject: [PATCH 127/373] Speed up time correction factors (#3592) Co-authored-by: Jon Shimwell Co-authored-by: Paul Romano --- openmc/deplete/d1s.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/openmc/deplete/d1s.py b/openmc/deplete/d1s.py index 311bc2d69..f51dea416 100644 --- a/openmc/deplete/d1s.py +++ b/openmc/deplete/d1s.py @@ -108,14 +108,15 @@ def time_correction_factors( # Create a 2D array for the time correction factors h = np.zeros((n_timesteps, n_nuclides)) - for i, (dt, rate) in enumerate(zip(timesteps, source_rates)): - # Precompute the exponential terms. Since (1 - exp(-x)) is susceptible to - # roundoff error, use expm1 instead (which computes exp(x) - 1) - g = np.exp(-decay_rate*dt) - one_minus_g = -np.expm1(-decay_rate*dt) + # Precompute all exponential terms with same shape as h + decay_dt = decay_rate[np.newaxis, :] * timesteps[:, np.newaxis] + g = np.exp(-decay_dt) + one_minus_g = -np.expm1(-decay_dt) + # Apply recurrence relation step by step + for i in range(len(timesteps)): # Eq. (4) in doi:10.1016/j.fusengdes.2019.111399 - h[i + 1] = rate*one_minus_g + h[i]*g + h[i + 1] = source_rates[i] * one_minus_g[i] + h[i] * g[i] return {nuclides[i]: h[:, i] for i in range(n_nuclides)} From 2c15480cc9f1f7407b2fecd8b47a56f976b7bd02 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Mon, 6 Oct 2025 07:45:26 -0500 Subject: [PATCH 128/373] Add user setting for free gas threshold (#3593) --- docs/source/io_formats/settings.rst | 10 ++++++++++ include/openmc/physics.h | 7 ------- include/openmc/settings.h | 2 ++ openmc/settings.py | 28 ++++++++++++++++++++++++++++ src/finalize.cpp | 1 + src/physics.cpp | 2 +- src/settings.cpp | 5 +++++ tests/unit_tests/test_settings.py | 2 ++ 8 files changed, 49 insertions(+), 8 deletions(-) diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index 26673faac..720846c85 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -178,6 +178,16 @@ history-based parallelism. *Default*: false +-------------------------------- +```` Element +-------------------------------- + +The ```` element specifies the energy multiplier, expressed +in units of :math:`kT`, that determines when the free gas scattering approach is +used for elastic scattering. Values must be positive. + + *Default*: 400.0 + ----------------------------------- ```` Element ----------------------------------- diff --git a/include/openmc/physics.h b/include/openmc/physics.h index f62f43a02..2472d9799 100644 --- a/include/openmc/physics.h +++ b/include/openmc/physics.h @@ -10,13 +10,6 @@ namespace openmc { -//============================================================================== -// Constants -//============================================================================== - -// Monoatomic ideal-gas scattering treatment threshold -constexpr double FREE_GAS_THRESHOLD {400.0}; - //============================================================================== // Non-member functions //============================================================================== diff --git a/include/openmc/settings.h b/include/openmc/settings.h index 999b1b83f..78bfa088e 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -147,6 +147,8 @@ extern std::unordered_set source_write_surf_id; //!< Surface ids where sources will be written extern double source_rejection_fraction; //!< Minimum fraction of source sites //!< that must be accepted +extern double free_gas_threshold; //!< Threshold multiplier for free gas + //!< scattering treatment extern int max_history_splits; //!< maximum number of particle splits for weight windows diff --git a/openmc/settings.py b/openmc/settings.py index 8f8aedc93..2f8a2b124 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -84,6 +84,10 @@ class Settings: history-based parallelism. .. versionadded:: 0.12 + free_gas_threshold : float + Energy multiplier (in units of :math:`kT`) below which the free gas + scattering treatment is applied for elastic scattering. If not + specified, a value of 400.0 is used. generations_per_batch : int Number of generations per batch ifp_n_generation : int @@ -376,6 +380,7 @@ class Settings: self._seed = None self._stride = None self._survival_biasing = None + self._free_gas_threshold = None # Shannon entropy mesh self._entropy_mesh = None @@ -1255,6 +1260,17 @@ class Settings: cv.check_less_than('source_rejection_fraction', source_rejection_fraction, 1) self._source_rejection_fraction = source_rejection_fraction + @property + def free_gas_threshold(self) -> float | None: + return self._free_gas_threshold + + @free_gas_threshold.setter + def free_gas_threshold(self, free_gas_threshold: float | None): + if free_gas_threshold is not None: + cv.check_type('free gas threshold', free_gas_threshold, Real) + cv.check_greater_than('free gas threshold', free_gas_threshold, 0.0) + self._free_gas_threshold = free_gas_threshold + def _create_run_mode_subelement(self, root): elem = ET.SubElement(root, "run_mode") elem.text = self._run_mode.value @@ -1733,6 +1749,11 @@ class Settings: element = ET.SubElement(root, "source_rejection_fraction") element.text = str(self._source_rejection_fraction) + def _create_free_gas_threshold_subelement(self, root): + if self._free_gas_threshold is not None: + element = ET.SubElement(root, "free_gas_threshold") + element.text = str(self._free_gas_threshold) + def _eigenvalue_from_xml_element(self, root): elem = root.find('eigenvalue') if elem is not None: @@ -2171,6 +2192,11 @@ class Settings: if text is not None: self.source_rejection_fraction = float(text) + def _free_gas_threshold_from_xml_element(self, root): + text = get_text(root, 'free_gas_threshold') + if text is not None: + self.free_gas_threshold = float(text) + def to_xml_element(self, mesh_memo=None): """Create a 'settings' element to be written to an XML file. @@ -2241,6 +2267,7 @@ class Settings: self._create_random_ray_subelement(element, mesh_memo) self._create_use_decay_photons_subelement(element) self._create_source_rejection_fraction_subelement(element) + self._create_free_gas_threshold_subelement(element) # Clean the indentation in the file to be user-readable clean_indentation(element) @@ -2352,6 +2379,7 @@ class Settings: settings._random_ray_from_xml_element(elem, meshes) settings._use_decay_photons_from_xml_element(elem) settings._source_rejection_fraction_from_xml_element(elem) + settings._free_gas_threshold_from_xml_element(elem) return settings diff --git a/src/finalize.cpp b/src/finalize.cpp index 25b471a8b..76babbb96 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -85,6 +85,7 @@ int openmc_finalize() settings::time_cutoff = {INFTY, INFTY, INFTY, INFTY}; settings::entropy_on = false; settings::event_based = false; + settings::free_gas_threshold = 400.0; settings::gen_per_batch = 1; settings::legendre_to_tabular = true; settings::legendre_to_tabular_points = -1; diff --git a/src/physics.cpp b/src/physics.cpp index e947fecbb..3a17077b3 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -851,7 +851,7 @@ Direction sample_target_velocity(const Nuclide& nuc, double E, Direction u, // otherwise, use free gas model } else { - if (E >= FREE_GAS_THRESHOLD * kT && nuc.awr_ > 1.0) { + if (E >= settings::free_gas_threshold * kT && nuc.awr_ > 1.0) { return {}; } else { sampling_method = ResScatMethod::cxs; diff --git a/src/settings.cpp b/src/settings.cpp index f9a2469db..325256cdc 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -126,6 +126,7 @@ SolverType solver_type {SolverType::MONTE_CARLO}; std::unordered_set sourcepoint_batch; std::unordered_set statepoint_batch; double source_rejection_fraction {0.05}; +double free_gas_threshold {400.0}; std::unordered_set source_write_surf_id; int64_t ssw_max_particles; int64_t ssw_max_files; @@ -651,6 +652,10 @@ void read_settings_xml(pugi::xml_node root) std::stod(get_node_value(root, "source_rejection_fraction")); } + if (check_for_node(root, "free_gas_threshold")) { + free_gas_threshold = std::stod(get_node_value(root, "free_gas_threshold")); + } + // Survival biasing if (check_for_node(root, "survival_biasing")) { survival_biasing = get_node_value_bool(root, "survival_biasing"); diff --git a/tests/unit_tests/test_settings.py b/tests/unit_tests/test_settings.py index a6abca41a..fe618fd2d 100644 --- a/tests/unit_tests/test_settings.py +++ b/tests/unit_tests/test_settings.py @@ -80,6 +80,7 @@ def test_export_to_xml(run_in_tmpdir): s.max_particle_events = 100 s.max_secondaries = 1_000_000 s.source_rejection_fraction = 0.01 + s.free_gas_threshold = 800.0 # Make sure exporting XML works s.export_to_xml() @@ -170,3 +171,4 @@ def test_export_to_xml(run_in_tmpdir): assert s.random_ray['sample_method'] == 'halton' assert s.max_secondaries == 1_000_000 assert s.source_rejection_fraction == 0.01 + assert s.free_gas_threshold == 800.0 From 3dfa34d2c6a239cad327baa5565cd71f158fc299 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Mon, 6 Oct 2025 21:14:37 -0500 Subject: [PATCH 129/373] Switch to using coveralls github action for reporting (#3594) --- .github/workflows/ci.yml | 35 +++++++++++++++++++++++++++++++---- pyproject.toml | 4 ++-- tools/ci/gha-script.sh | 2 +- 3 files changed, 34 insertions(+), 7 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 38a49b602..d75a64d66 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -75,6 +75,7 @@ jobs: LIBMESH: ${{ matrix.libmesh }} NPY_DISABLE_CPU_FEATURES: "AVX512F AVX512_SKX" OPENBLAS_NUM_THREADS: 1 + PYTEST_ADDOPTS: --cov=openmc --cov-report=lcov:coverage-python.lcov # libfabric complains about fork() as a result of using Python multiprocessing. # We can work around it with RDMAV_FORK_SAFE=1 in libfabric < 1.13 and with # FI_EFA_FORK_SAFE=1 in more recent versions. @@ -171,11 +172,37 @@ jobs: uses: mxschmitt/action-tmate@v3 timeout-minutes: 10 - - name: after_success + - name: Generate C++ coverage (gcovr) shell: bash run: | - cpp-coveralls -i src -i include -e src/external --exclude-pattern "/usr/*" --dump cpp_cov.json - coveralls --merge=cpp_cov.json --service=github + # Produce LCOV directly from gcov data in the build tree + gcovr \ + --root "$GITHUB_WORKSPACE" \ + --object-directory "$GITHUB_WORKSPACE/build" \ + --filter "$GITHUB_WORKSPACE/src" \ + --filter "$GITHUB_WORKSPACE/include" \ + --exclude "$GITHUB_WORKSPACE/src/external/.*" \ + --exclude "$GITHUB_WORKSPACE/src/include/openmc/external/.*" \ + --gcov-ignore-errors source_not_found \ + --gcov-ignore-errors output_error \ + --gcov-ignore-parse-errors suspicious_hits.warn \ + --print-summary \ + --lcov -o coverage-cpp.lcov || true + + - name: Merge C++ and Python coverage + shell: bash + run: | + # Merge C++ and Python LCOV into a single file for upload + cat coverage-cpp.lcov coverage-python.lcov > coverage.lcov + + - name: Upload coverage to Coveralls + if: ${{ hashFiles('coverage.lcov') != '' }} + uses: coverallsapp/github-action@v2 + with: + github-token: ${{ secrets.GITHUB_TOKEN }} + parallel: true + flag-name: C++ and Python + path-to-lcov: coverage.lcov finish: needs: main @@ -184,5 +211,5 @@ jobs: - name: Coveralls Finished uses: coverallsapp/github-action@v2 with: - github-token: ${{ secrets.github_token }} + github-token: ${{ secrets.GITHUB_TOKEN }} parallel-finished: true diff --git a/pyproject.toml b/pyproject.toml index 7705de8da..53d429d94 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -48,8 +48,8 @@ docs = [ "sphinxcontrib-svg2pdfconverter", "sphinx-rtd-theme" ] -test = ["packaging", "pytest", "pytest-cov", "colorama", "openpyxl"] -ci = ["cpp-coveralls", "coveralls"] +test = ["packaging", "pytest", "pytest-cov>=4.0", "colorama", "openpyxl"] +ci = ["coverage>=7.4", "gcovr>=7.2"] vtk = ["vtk"] [project.urls] diff --git a/tools/ci/gha-script.sh b/tools/ci/gha-script.sh index c1d292137..b40238ffb 100755 --- a/tools/ci/gha-script.sh +++ b/tools/ci/gha-script.sh @@ -15,7 +15,7 @@ if [[ $EVENT == 'y' ]]; then fi # Run unit tests and then regression tests -pytest --cov=openmc -v $args \ +pytest -v $args \ tests/test_matplotlib_import.py \ tests/unit_tests \ tests/regression_tests From 58c7fbeac67a3e6db0e26a9dc2db421da3abf933 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 14 Oct 2025 07:47:26 -0500 Subject: [PATCH 130/373] Re-run flaky tests when needed (#3604) --- pyproject.toml | 9 ++++++++- tests/unit_tests/test_deplete_activation.py | 1 + tests/unit_tests/test_stats.py | 10 ++++++++++ 3 files changed, 19 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 53d429d94..2d67e8340 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -48,7 +48,14 @@ docs = [ "sphinxcontrib-svg2pdfconverter", "sphinx-rtd-theme" ] -test = ["packaging", "pytest", "pytest-cov>=4.0", "colorama", "openpyxl"] +test = [ + "packaging", + "pytest", + "pytest-cov>=4.0", + "pytest-rerunfailures", + "colorama", + "openpyxl", +] ci = ["coverage>=7.4", "gcovr>=7.2"] vtk = ["vtk"] diff --git a/tests/unit_tests/test_deplete_activation.py b/tests/unit_tests/test_deplete_activation.py index cbe00d680..eace1976e 100644 --- a/tests/unit_tests/test_deplete_activation.py +++ b/tests/unit_tests/test_deplete_activation.py @@ -49,6 +49,7 @@ ENERGIES = np.logspace(log10(1e-5), log10(2e7), 100) ("flux", {'energies': ENERGIES, 'reactions': ['(n,gamma)']}, 1e-5), ("flux", {'energies': ENERGIES, 'reactions': ['(n,gamma)'], 'nuclides': ['W186', 'H3']}, 1e-2), ]) +@pytest.mark.flaky(reruns=1) def test_activation(run_in_tmpdir, model, reaction_rate_mode, reaction_rate_opts, tolerance): # Determine (n.gamma) reaction rate using initial run sp = model.run() diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index 386181f34..abf143f12 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -16,6 +16,7 @@ def assert_sample_mean(samples, expected_mean): assert np.abs(expected_mean - samples.mean()) < 4*std_dev +@pytest.mark.flaky(reruns=1) def test_discrete(): x = [0.0, 1.0, 10.0] p = [0.3, 0.2, 0.5] @@ -104,6 +105,7 @@ def test_clip_discrete(): d.clip(5) +@pytest.mark.flaky(reruns=1) def test_uniform(): a, b = 10.0, 20.0 d = openmc.stats.Uniform(a, b) @@ -127,6 +129,7 @@ def test_uniform(): assert_sample_mean(samples, exp_mean) +@pytest.mark.flaky(reruns=1) def test_powerlaw(): a, b, n = 10.0, 100.0, 2.0 d = openmc.stats.PowerLaw(a, b, n) @@ -148,6 +151,7 @@ def test_powerlaw(): assert_sample_mean(samples, exp_mean) +@pytest.mark.flaky(reruns=1) def test_maxwell(): theta = 1.2895e6 d = openmc.stats.Maxwell(theta) @@ -171,6 +175,7 @@ def test_maxwell(): assert samples_2.mean() != samples.mean() +@pytest.mark.flaky(reruns=1) def test_watt(): a, b = 0.965e6, 2.29e-6 d = openmc.stats.Watt(a, b) @@ -194,6 +199,7 @@ def test_watt(): assert_sample_mean(samples, exp_mean) +@pytest.mark.flaky(reruns=1) def test_tabular(): # test linear-linear sampling x = np.array([0.0, 5.0, 7.0, 10.0]) @@ -270,6 +276,7 @@ def test_legendre(): d.to_xml_element('distribution') +@pytest.mark.flaky(reruns=1) def test_mixture(): d1 = openmc.stats.Uniform(0, 5) d2 = openmc.stats.Uniform(3, 7) @@ -425,6 +432,7 @@ def test_point(): assert d.xyz == pytest.approx(p) +@pytest.mark.flaky(reruns=1) def test_normal(): mean = 10.0 std_dev = 2.0 @@ -444,6 +452,7 @@ def test_normal(): assert_sample_mean(samples, mean) +@pytest.mark.flaky(reruns=1) def test_muir(): mean = 10.0 mass = 5.0 @@ -463,6 +472,7 @@ def test_muir(): assert_sample_mean(samples, mean) +@pytest.mark.flaky(reruns=1) def test_combine_distributions(): # Combine two discrete (same data as in test_merge_discrete) x1 = [0.0, 1.0, 10.0] From e9077b1372fa1e3ee4adbcfcbfaeaf04a340c8dd Mon Sep 17 00:00:00 2001 From: jiankai-yu Date: Tue, 14 Oct 2025 16:21:11 -0400 Subject: [PATCH 131/373] Allow V0 in atomic_mass function (for ENDF/B-VII.0 data) (#3607) --- openmc/data/data.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index 2142a5dc9..5ecadd37b 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -324,7 +324,7 @@ def atomic_mass(isotope): # isotopes of their element (e.g. C0), calculate the atomic mass as # the sum of the atomic mass times the natural abundance of the isotopes # that make up the element. - for element in ['C', 'Zn', 'Pt', 'Os', 'Tl']: + for element in ['C', 'Zn', 'Pt', 'Os', 'Tl', 'V']: isotope_zero = element.lower() + '0' _ATOMIC_MASS[isotope_zero] = 0. for iso, abundance in isotopes(element): From b94b49611365a7eb9bd1a107861e5ae5c44b977d Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 16 Oct 2025 01:51:59 +0200 Subject: [PATCH 132/373] Ability to source electron/positrons directly (#3404) Co-authored-by: Paul Romano --- .../methods/charged_particles_physics.rst | 362 ++++++++++++++++++ docs/source/methods/index.rst | 3 +- docs/source/methods/photon_physics.rst | 338 ---------------- include/openmc/nuclide.h | 4 +- openmc/source.py | 7 +- src/finalize.cpp | 4 +- src/nuclide.cpp | 4 +- src/particle.cpp | 2 +- src/simulation.cpp | 21 +- src/source.cpp | 6 + .../electron_heating/__init__.py | 0 .../electron_heating/inputs_true.dat | 32 ++ .../electron_heating/results_true.dat | 3 + .../regression_tests/electron_heating/test.py | 40 ++ 14 files changed, 472 insertions(+), 354 deletions(-) create mode 100644 docs/source/methods/charged_particles_physics.rst create mode 100644 tests/regression_tests/electron_heating/__init__.py create mode 100644 tests/regression_tests/electron_heating/inputs_true.dat create mode 100644 tests/regression_tests/electron_heating/results_true.dat create mode 100644 tests/regression_tests/electron_heating/test.py diff --git a/docs/source/methods/charged_particles_physics.rst b/docs/source/methods/charged_particles_physics.rst new file mode 100644 index 000000000..5d763074f --- /dev/null +++ b/docs/source/methods/charged_particles_physics.rst @@ -0,0 +1,362 @@ +.. _methods_charged_particle_physics: + +======================== +Charged Particle Physics +======================== + +OpenMC neglects the spatial transport of charged particles (electrons and +positrons), assuming they deposit all their energy locally and produce +bremsstrahlung photons at their birth location. This approximation, called +thick-target bremsstrahlung (TTB) approximation is justified by the fact that +charged particles have much shorter stopping ranges compared to neutrons and +photons, especially in high-density materials. + +----------------------------- +Charged Particle Interactions +----------------------------- + +Bremsstrahlung +-------------- + +When a charged particle is decelerated in the field of an atom, some of its +kinetic energy is converted into electromagnetic radiation known as +bremsstrahlung, or 'braking radiation'. In each event, an electron or positron +with kinetic energy :math:`T` generates a photon with an energy :math:`E` +between :math:`0` and :math:`T`. Bremsstrahlung is described by a cross section +that is differential in photon energy, in the direction of the emitted photon, +and in the final direction of the charged particle. However, in Monte Carlo +simulations it is typical to integrate over the angular variables to obtain a +single differential cross section with respect to photon energy, which is often +expressed in the form + +.. math:: + :label: bremsstrahlung-dcs + + \frac{d\sigma_{\text{br}}}{dE} = \frac{Z^2}{\beta^2} \frac{1}{E} + \chi(Z, T, \kappa), + +where :math:`\kappa = E/T` is the reduced photon energy and :math:`\chi(Z, T, +\kappa)` is the scaled bremsstrahlung cross section, which is experimentally +measured. + +Because electrons are attracted to atomic nuclei whereas positrons are +repulsed, the cross section for positrons is smaller, though it approaches that +of electrons in the high energy limit. To obtain the positron cross section, we +multiply :eq:`bremsstrahlung-dcs` by the :math:`\kappa`-independent factor used +in Salvat_, + +.. math:: + :label: positron-factor + + \begin{aligned} + F_{\text{p}}(Z,T) = + & 1 - \text{exp}(-1.2359\times 10^{-1}t + 6.1274\times 10^{-2}t^2 - 3.1516\times 10^{-2}t^3 \\ + & + 7.7446\times 10^{-3}t^4 - 1.0595\times 10^{-3}t^5 + 7.0568\times 10^{-5}t^6 \\ + & - 1.8080\times 10^{-6}t^7), + \end{aligned} + +where + +.. math:: + :label: positron-factor-t + + t = \ln\left(1 + \frac{10^6}{Z^2}\frac{T}{\text{m}_\text{e}c^2} \right). + +:math:`F_{\text{p}}(Z,T)` is the ratio of the radiative stopping powers for +positrons and electrons. Stopping power describes the average energy loss per +unit path length of a charged particle as it passes through matter: + +.. math:: + :label: stopping-power + + -\frac{dT}{ds} = n \int E \frac{d\sigma}{dE} dE \equiv S(T), + +where :math:`n` is the number density of the material and :math:`d\sigma/dE` is +the cross section differential in energy loss. The total stopping power +:math:`S(T)` can be separated into two components: the radiative stopping +power :math:`S_{\text{rad}}(T)`, which refers to energy loss due to +bremsstrahlung, and the collision stopping power :math:`S_{\text{col}}(T)`, +which refers to the energy loss due to inelastic collisions with bound +electrons in the material that result in ionization and excitation. The +radiative stopping power for electrons is given by + +.. math:: + :label: radiative-stopping-power + + S_{\text{rad}}(T) = n \frac{Z^2}{\beta^2} T \int_0^1 \chi(Z,T,\kappa) + d\kappa. + + +To obtain the radiative stopping power for positrons, +:eq:`radiative-stopping-power` is multiplied by :eq:`positron-factor`. + +While the models for photon interactions with matter described above can safely +assume interactions occur with free atoms, sampling the target atom based on +the macroscopic cross sections, molecular effects cannot necessarily be +disregarded for charged particle treatment. For compounds and mixtures, the +bremsstrahlung cross section is calculated using Bragg's additivity rule as + +.. math:: + :label: material-bremsstrahlung-dcs + + \frac{d\sigma_{\text{br}}}{dE} = \frac{1}{\beta^2 E} \sum_i \gamma_i Z^2_i + \chi(Z_i, T, \kappa), + +where the sum is over the constituent elements and :math:`\gamma_i` is the +atomic fraction of the :math:`i`-th element. Similarly, the radiative stopping +power is calculated using Bragg's additivity rule as + +.. math:: + :label: material-radiative-stopping-power + + S_{\text{rad}}(T) = \sum_i w_i S_{\text{rad},i}(T), + +where :math:`w_i` is the mass fraction of the :math:`i`-th element and +:math:`S_{\text{rad},i}(T)` is found for element :math:`i` using +:eq:`radiative-stopping-power`. The collision stopping power, however, is a +function of certain quantities such as the mean excitation energy :math:`I` and +the density effect correction :math:`\delta_F` that depend on molecular +properties. These quantities cannot simply be summed over constituent elements +in a compound, but should instead be calculated for the material. The Bethe +formula can be used to find the collision stopping power of the material: + +.. math:: + :label: material-collision-stopping-power + + S_{\text{col}}(T) = \frac{2 \pi r_e^2 m_e c^2}{\beta^2} N_A \frac{Z}{A_M} + [\ln(T^2/I^2) + \ln(1 + \tau/2) + F(\tau) - \delta_F(T)], + +where :math:`N_A` is Avogadro's number, :math:`A_M` is the molar mass, +:math:`\tau = T/m_e`, and :math:`F(\tau)` depends on the particle type. For +electrons, + +.. math:: + :label: F-electron + + F_{-}(\tau) = (1 - \beta^2)[1 + \tau^2/8 - (2\tau + 1) \ln2], + +while for positrons + +.. math:: + :label: F-positron + + F_{+}(\tau) = 2\ln2 - (\beta^2/12)[23 + 14/(\tau + 2) + 10/(\tau + 2)^2 + + 4/(\tau + 2)^3]. + +The density effect correction :math:`\delta_F` takes into account the reduction +of the collision stopping power due to the polarization of the material the +charged particle is passing through by the electric field of the particle. +It can be evaluated using the method described by Sternheimer_, where the +equation for :math:`\delta_F` is + +.. math:: + :label: density-effect-correction + + \delta_F(\beta) = \sum_{i=1}^n f_i \ln[(l_i^2 + l^2)/l_i^2] - + l^2(1-\beta^2). + +Here, :math:`f_i` is the oscillator strength of the :math:`i`-th transition, +given by :math:`f_i = n_i/Z`, where :math:`n_i` is the number of electrons in +the :math:`i`-th subshell. The frequency :math:`l` is the solution of the +equation + +.. math:: + :label: density-effect-l + + \frac{1}{\beta^2} - 1 = \sum_{i=1}^{n} \frac{f_i}{\bar{\nu}_i^2 + l^2}, + +where :math:`\bar{v}_i` is defined as + +.. math:: + :label: density-effect-nubar + + \bar{\nu}_i = h\nu_i \rho / h\nu_p. + +The plasma energy :math:`h\nu_p` of the medium is given by + +.. math:: + :label: plasma-frequency + + h\nu_p = \sqrt{\frac{(hc)^2 r_e \rho_m N_A Z}{\pi A}}, + +where :math:`A` is the atomic weight and :math:`\rho_m` is the density of the +material. In :eq:`density-effect-nubar`, :math:`h\nu_i` is the oscillator +energy, and :math:`\rho` is an adjustment factor introduced to give agreement +between the experimental values of the oscillator energies and the mean +excitation energy. The :math:`l_i` in :eq:`density-effect-correction` are +defined as + +.. math:: + :label: density-effect-li + + \begin{aligned} + l_i &= (\bar{\nu}_i^2 + 2/3f_i)^{1/2} ~~~~&\text{for}~~ \bar{\nu}_i > 0 \\ + l_n &= f_n^{1/2} ~~~~&\text{for}~~ \bar{\nu}_n = 0, + \end{aligned} + +where the second case applies to conduction electrons. For a conductor, +:math:`f_n` is given by :math:`n_c/Z`, where :math:`n_c` is the effective +number of conduction electrons, and :math:`v_n = 0`. The adjustment factor +:math:`\rho` is determined using the equation for the mean excitation energy: + +.. math:: + :label: mean-excitation-energy + + \ln I = \sum_{i=1}^{n-1} f_i \ln[(h\nu_i\rho)^2 + 2/3f_i(h\nu_p)^2]^{1/2} + + f_n \ln (h\nu_pf_n^{1/2}). + +.. _ttb: + + +Thick-Target Bremsstrahlung Approximation ++++++++++++++++++++++++++++++++++++++++++ + +Since charged particles lose their energy on a much shorter distance scale than +neutral particles, not much error should be introduced by neglecting to +transport electrons. However, the bremsstrahlung emitted from high energy +electrons and positrons can travel far from the interaction site. Thus, even +without a full electron transport mode it is necessary to model bremsstrahlung. +We use a thick-target bremsstrahlung (TTB) approximation based on the models in +Salvat_ and Kaltiaisenaho_ for generating bremsstrahlung photons, which assumes +the charged particle loses all its energy in a single homogeneous material +region. + +To model bremsstrahlung using the TTB approximation, we need to know the number +of photons emitted by the charged particle and the energy distribution of the +photons. These quantities can be calculated using the continuous slowing down +approximation (CSDA). The CSDA assumes charged particles lose energy +continuously along their trajectory with a rate of energy loss equal to the +total stopping power, ignoring fluctuations in the energy loss. The +approximation is useful for expressing average quantities that describe how +charged particles slow down in matter. For example, the CSDA range approximates +the average path length a charged particle travels as it slows to rest: + +.. math:: + :label: csda-range + + R(T) = \int^T_0 \frac{dT'}{S(T')}. + +Actual path lengths will fluctuate around :math:`R(T)`. The average number of +photons emitted per unit path length is given by the inverse bremsstrahlung +mean free path: + +.. math:: + :label: inverse-bremsstrahlung-mfp + + \lambda_{\text{br}}^{-1}(T,E_{\text{cut}}) + = n\int_{E_{\text{cut}}}^T\frac{d\sigma_{\text{br}}}{dE}dE + = n\frac{Z^2}{\beta^2}\int_{\kappa_{\text{cut}}}^1\frac{1}{\kappa} + \chi(Z,T,\kappa)d\kappa. + +The lower limit of the integral in :eq:`inverse-bremsstrahlung-mfp` is non-zero +because the bremsstrahlung differential cross section diverges for small photon +energies but is finite for photon energies above some cutoff energy +:math:`E_{\text{cut}}`. The mean free path +:math:`\lambda_{\text{br}}^{-1}(T,E_{\text{cut}})` is used to calculate the +photon number yield, defined as the average number of photons emitted with +energy greater than :math:`E_{\text{cut}}` as the charged particle slows down +from energy :math:`T` to :math:`E_{\text{cut}}`. The photon number yield is +given by + +.. math:: + :label: photon-number-yield + + Y(T,E_{\text{cut}}) = \int^{R(T)}_{R(E_{\text{cut}})} + \lambda_{\text{br}}^{-1}(T',E_{\text{cut}})ds = \int_{E_{\text{cut}}}^T + \frac{\lambda_{\text{br}}^{-1}(T',E_{\text{cut}})}{S(T')}dT'. + +:math:`Y(T,E_{\text{cut}})` can be used to construct the energy spectrum of +bremsstrahlung photons: the number of photons created with energy between +:math:`E_1` and :math:`E_2` by a charged particle with initial kinetic energy +:math:`T` as it comes to rest is given by :math:`Y(T,E_1) - Y(T,E_2)`. + +To simulate the emission of bremsstrahlung photons, the total stopping power +and bremsstrahlung differential cross section for positrons and electrons must +be calculated for a given material using :eq:`material-bremsstrahlung-dcs` and +:eq:`material-radiative-stopping-power`. These quantities are used to build the +tabulated bremsstrahlung energy PDF and CDF for that material for each incident +energy :math:`T_k` on the energy grid. The following algorithm is then applied +to sample the photon energies: + +1. For an incident charged particle with energy :math:`T`, sample the number of + emitted photons as + + .. math:: + + N = \lfloor Y(T,E_{\text{cut}}) + \xi_1 \rfloor. + +2. Rather than interpolate the PDF between indices :math:`k` and :math:`k+1` + for which :math:`T_k < T < T_{k+1}`, which is computationally expensive, use + the composition method and sample from the PDF at either :math:`k` or + :math:`k+1`. Using linear interpolation on a logarithmic scale, the PDF can + be expressed as + + .. math:: + + p_{\text{br}}(T,E) = \pi_k p_{\text{br}}(T_k,E) + \pi_{k+1} + p_{\text{br}}(T_{k+1},E), + + where the interpolation weights are + + .. math:: + + \pi_k = \frac{\ln T_{k+1} - \ln T}{\ln T_{k+1} - \ln T_k},~~~ + \pi_{k+1} = \frac{\ln T - \ln T_k}{\ln T_{k+1} - \ln T_k}. + + Sample either the index :math:`i = k` or :math:`i = k+1` according to the + point probabilities :math:`\pi_{k}` and :math:`\pi_{k+1}`. + +3. Determine the maximum value of the CDF :math:`P_{\text{br,max}}`. + +3. Sample the photon energies using the inverse transform method with the + tabulated CDF :math:`P_{\text{br}}(T_i, E)` i.e., + + .. math:: + + E = E_j \left[ (1 + a_j) \frac{\xi_2 P_{\text{br,max}} - + P_{\text{br}}(T_i, E_j)} {E_j p_{\text{br}}(T_i, E_j)} + 1 + \right]^{\frac{1}{1 + a_j}} + + where the interpolation factor :math:`a_j` is given by + + .. math:: + + a_j = \frac{\ln p_{\text{br}}(T_i,E_{j+1}) - \ln p_{\text{br}}(T_i,E_j)} + {\ln E_{j+1} - \ln E_j} + + and :math:`P_{\text{br}}(T_i, E_j) \le \xi_2 P_{\text{br,max}} \le + P_{\text{br}}(T_i, E_{j+1})`. + +We ignore the range of the electron or positron, i.e., the bremsstrahlung +photons are produced in the same location that the charged particle was +created. The direction of the photons is assumed to be the same as the +direction of the incident charged particle, which is a reasonable approximation +at higher energies when the bremsstrahlung radiation is emitted at small +angles. + + +Electron-Positron Annihilation +------------------------------ + +When a positron collides with an electron, both particles are annihilated and +generally two photons with equal energy are created. If the kinetic energy of +the positron is high enough, the two photons can have different energies, and +the higher-energy photon is emitted preferentially in the direction of flight +of the positron. It is also possible to produce a single photon if the +interaction occurs with a bound electron, and in some cases three (or, rarely, +even more) photons can be emitted. However, the annihilation cross section is +largest for low-energy positrons, and as the positron energy decreases, the +angular distribution of the emitted photons becomes isotropic. + +In OpenMC, we assume the most likely case in which a low-energy positron (which +has already lost most of its energy to bremsstrahlung radiation) interacts with +an electron which is free and at rest. Two photons with energy equal to the +electron rest mass energy :math:`m_e c^2 = 0.511` MeV are emitted isotropically +in opposite directions. + + +.. _Kaltiaisenaho: https://aaltodoc.aalto.fi/bitstream/handle/123456789/21004/master_Kaltiaisenaho_Toni_2016.pdf + +.. _Salvat: https://doi.org/10.1787/32da5043-en + +.. _Sternheimer: https://doi.org/10.1103/PhysRevB.26.6067 diff --git a/docs/source/methods/index.rst b/docs/source/methods/index.rst index 75c421c87..121d04b1d 100644 --- a/docs/source/methods/index.rst +++ b/docs/source/methods/index.rst @@ -14,6 +14,7 @@ Theory and Methodology random_numbers neutron_physics photon_physics + charged_particles_physics tallies eigenvalue depletion @@ -21,4 +22,4 @@ Theory and Methodology parallelization cmfd variance_reduction - random_ray \ No newline at end of file + random_ray diff --git a/docs/source/methods/photon_physics.rst b/docs/source/methods/photon_physics.rst index 22d2c7f26..d2bd3ac76 100644 --- a/docs/source/methods/photon_physics.rst +++ b/docs/source/methods/photon_physics.rst @@ -667,342 +667,6 @@ and Auger electrons: 5. Repeat from step 1 for vacancy left by the transition electron. -Electron-Positron Annihilation ------------------------------- - -When a positron collides with an electron, both particles are annihilated and -generally two photons with equal energy are created. If the kinetic energy of -the positron is high enough, the two photons can have different energies, and -the higher-energy photon is emitted preferentially in the direction of flight -of the positron. It is also possible to produce a single photon if the -interaction occurs with a bound electron, and in some cases three (or, rarely, -even more) photons can be emitted. However, the annihilation cross section is -largest for low-energy positrons, and as the positron energy decreases, the -angular distribution of the emitted photons becomes isotropic. - -In OpenMC, we assume the most likely case in which a low-energy positron (which -has already lost most of its energy to bremsstrahlung radiation) interacts with -an electron which is free and at rest. Two photons with energy equal to the -electron rest mass energy :math:`m_e c^2 = 0.511` MeV are emitted isotropically -in opposite directions. - -Bremsstrahlung --------------- - -When a charged particle is decelerated in the field of an atom, some of its -kinetic energy is converted into electromagnetic radiation known as -bremsstrahlung, or 'braking radiation'. In each event, an electron or positron -with kinetic energy :math:`T` generates a photon with an energy :math:`E` -between :math:`0` and :math:`T`. Bremsstrahlung is described by a cross section -that is differential in photon energy, in the direction of the emitted photon, -and in the final direction of the charged particle. However, in Monte Carlo -simulations it is typical to integrate over the angular variables to obtain a -single differential cross section with respect to photon energy, which is often -expressed in the form - -.. math:: - :label: bremsstrahlung-dcs - - \frac{d\sigma_{\text{br}}}{dE} = \frac{Z^2}{\beta^2} \frac{1}{E} - \chi(Z, T, \kappa), - -where :math:`\kappa = E/T` is the reduced photon energy and :math:`\chi(Z, T, -\kappa)` is the scaled bremsstrahlung cross section, which is experimentally -measured. - -Because electrons are attracted to atomic nuclei whereas positrons are -repulsed, the cross section for positrons is smaller, though it approaches that -of electrons in the high energy limit. To obtain the positron cross section, we -multiply :eq:`bremsstrahlung-dcs` by the :math:`\kappa`-independent factor used -in Salvat_, - -.. math:: - :label: positron-factor - - \begin{aligned} - F_{\text{p}}(Z,T) = - & 1 - \text{exp}(-1.2359\times 10^{-1}t + 6.1274\times 10^{-2}t^2 - 3.1516\times 10^{-2}t^3 \\ - & + 7.7446\times 10^{-3}t^4 - 1.0595\times 10^{-3}t^5 + 7.0568\times 10^{-5}t^6 \\ - & - 1.8080\times 10^{-6}t^7), - \end{aligned} - -where - -.. math:: - :label: positron-factor-t - - t = \ln\left(1 + \frac{10^6}{Z^2}\frac{T}{\text{m}_\text{e}c^2} \right). - -:math:`F_{\text{p}}(Z,T)` is the ratio of the radiative stopping powers for -positrons and electrons. Stopping power describes the average energy loss per -unit path length of a charged particle as it passes through matter: - -.. math:: - :label: stopping-power - - -\frac{dT}{ds} = n \int E \frac{d\sigma}{dE} dE \equiv S(T), - -where :math:`n` is the number density of the material and :math:`d\sigma/dE` is -the cross section differential in energy loss. The total stopping power -:math:`S(T)` can be separated into two components: the radiative stopping -power :math:`S_{\text{rad}}(T)`, which refers to energy loss due to -bremsstrahlung, and the collision stopping power :math:`S_{\text{col}}(T)`, -which refers to the energy loss due to inelastic collisions with bound -electrons in the material that result in ionization and excitation. The -radiative stopping power for electrons is given by - -.. math:: - :label: radiative-stopping-power - - S_{\text{rad}}(T) = n \frac{Z^2}{\beta^2} T \int_0^1 \chi(Z,T,\kappa) - d\kappa. - - -To obtain the radiative stopping power for positrons, -:eq:`radiative-stopping-power` is multiplied by :eq:`positron-factor`. - -While the models for photon interactions with matter described above can safely -assume interactions occur with free atoms, sampling the target atom based on -the macroscopic cross sections, molecular effects cannot necessarily be -disregarded for charged particle treatment. For compounds and mixtures, the -bremsstrahlung cross section is calculated using Bragg's additivity rule as - -.. math:: - :label: material-bremsstrahlung-dcs - - \frac{d\sigma_{\text{br}}}{dE} = \frac{1}{\beta^2 E} \sum_i \gamma_i Z^2_i - \chi(Z_i, T, \kappa), - -where the sum is over the constituent elements and :math:`\gamma_i` is the -atomic fraction of the :math:`i`-th element. Similarly, the radiative stopping -power is calculated using Bragg's additivity rule as - -.. math:: - :label: material-radiative-stopping-power - - S_{\text{rad}}(T) = \sum_i w_i S_{\text{rad},i}(T), - -where :math:`w_i` is the mass fraction of the :math:`i`-th element and -:math:`S_{\text{rad},i}(T)` is found for element :math:`i` using -:eq:`radiative-stopping-power`. The collision stopping power, however, is a -function of certain quantities such as the mean excitation energy :math:`I` and -the density effect correction :math:`\delta_F` that depend on molecular -properties. These quantities cannot simply be summed over constituent elements -in a compound, but should instead be calculated for the material. The Bethe -formula can be used to find the collision stopping power of the material: - -.. math:: - :label: material-collision-stopping-power - - S_{\text{col}}(T) = \frac{2 \pi r_e^2 m_e c^2}{\beta^2} N_A \frac{Z}{A_M} - [\ln(T^2/I^2) + \ln(1 + \tau/2) + F(\tau) - \delta_F(T)], - -where :math:`N_A` is Avogadro's number, :math:`A_M` is the molar mass, -:math:`\tau = T/m_e`, and :math:`F(\tau)` depends on the particle type. For -electrons, - -.. math:: - :label: F-electron - - F_{-}(\tau) = (1 - \beta^2)[1 + \tau^2/8 - (2\tau + 1) \ln2], - -while for positrons - -.. math:: - :label: F-positron - - F_{+}(\tau) = 2\ln2 - (\beta^2/12)[23 + 14/(\tau + 2) + 10/(\tau + 2)^2 + - 4/(\tau + 2)^3]. - -The density effect correction :math:`\delta_F` takes into account the reduction -of the collision stopping power due to the polarization of the material the -charged particle is passing through by the electric field of the particle. -It can be evaluated using the method described by Sternheimer_, where the -equation for :math:`\delta_F` is - -.. math:: - :label: density-effect-correction - - \delta_F(\beta) = \sum_{i=1}^n f_i \ln[(l_i^2 + l^2)/l_i^2] - - l^2(1-\beta^2). - -Here, :math:`f_i` is the oscillator strength of the :math:`i`-th transition, -given by :math:`f_i = n_i/Z`, where :math:`n_i` is the number of electrons in -the :math:`i`-th subshell. The frequency :math:`l` is the solution of the -equation - -.. math:: - :label: density-effect-l - - \frac{1}{\beta^2} - 1 = \sum_{i=1}^{n} \frac{f_i}{\bar{\nu}_i^2 + l^2}, - -where :math:`\bar{v}_i` is defined as - -.. math:: - :label: density-effect-nubar - - \bar{\nu}_i = h\nu_i \rho / h\nu_p. - -The plasma energy :math:`h\nu_p` of the medium is given by - -.. math:: - :label: plasma-frequency - - h\nu_p = \sqrt{\frac{(hc)^2 r_e \rho_m N_A Z}{\pi A}}, - -where :math:`A` is the atomic weight and :math:`\rho_m` is the density of the -material. In :eq:`density-effect-nubar`, :math:`h\nu_i` is the oscillator -energy, and :math:`\rho` is an adjustment factor introduced to give agreement -between the experimental values of the oscillator energies and the mean -excitation energy. The :math:`l_i` in :eq:`density-effect-correction` are -defined as - -.. math:: - :label: density-effect-li - - \begin{aligned} - l_i &= (\bar{\nu}_i^2 + 2/3f_i)^{1/2} ~~~~&\text{for}~~ \bar{\nu}_i > 0 \\ - l_n &= f_n^{1/2} ~~~~&\text{for}~~ \bar{\nu}_n = 0, - \end{aligned} - -where the second case applies to conduction electrons. For a conductor, -:math:`f_n` is given by :math:`n_c/Z`, where :math:`n_c` is the effective -number of conduction electrons, and :math:`v_n = 0`. The adjustment factor -:math:`\rho` is determined using the equation for the mean excitation energy: - -.. math:: - :label: mean-excitation-energy - - \ln I = \sum_{i=1}^{n-1} f_i \ln[(h\nu_i\rho)^2 + 2/3f_i(h\nu_p)^2]^{1/2} + - f_n \ln (h\nu_pf_n^{1/2}). - -.. _ttb: - -Thick-Target Bremsstrahlung Approximation -+++++++++++++++++++++++++++++++++++++++++ - -Since charged particles lose their energy on a much shorter distance scale than -neutral particles, not much error should be introduced by neglecting to -transport electrons. However, the bremsstrahlung emitted from high energy -electrons and positrons can travel far from the interaction site. Thus, even -without a full electron transport mode it is necessary to model bremsstrahlung. -We use a thick-target bremsstrahlung (TTB) approximation based on the models in -Salvat_ and Kaltiaisenaho_ for generating bremsstrahlung photons, which assumes -the charged particle loses all its energy in a single homogeneous material -region. - -To model bremsstrahlung using the TTB approximation, we need to know the number -of photons emitted by the charged particle and the energy distribution of the -photons. These quantities can be calculated using the continuous slowing down -approximation (CSDA). The CSDA assumes charged particles lose energy -continuously along their trajectory with a rate of energy loss equal to the -total stopping power, ignoring fluctuations in the energy loss. The -approximation is useful for expressing average quantities that describe how -charged particles slow down in matter. For example, the CSDA range approximates -the average path length a charged particle travels as it slows to rest: - -.. math:: - :label: csda-range - - R(T) = \int^T_0 \frac{dT'}{S(T')}. - -Actual path lengths will fluctuate around :math:`R(T)`. The average number of -photons emitted per unit path length is given by the inverse bremsstrahlung -mean free path: - -.. math:: - :label: inverse-bremsstrahlung-mfp - - \lambda_{\text{br}}^{-1}(T,E_{\text{cut}}) - = n\int_{E_{\text{cut}}}^T\frac{d\sigma_{\text{br}}}{dE}dE - = n\frac{Z^2}{\beta^2}\int_{\kappa_{\text{cut}}}^1\frac{1}{\kappa} - \chi(Z,T,\kappa)d\kappa. - -The lower limit of the integral in :eq:`inverse-bremsstrahlung-mfp` is non-zero -because the bremsstrahlung differential cross section diverges for small photon -energies but is finite for photon energies above some cutoff energy -:math:`E_{\text{cut}}`. The mean free path -:math:`\lambda_{\text{br}}^{-1}(T,E_{\text{cut}})` is used to calculate the -photon number yield, defined as the average number of photons emitted with -energy greater than :math:`E_{\text{cut}}` as the charged particle slows down -from energy :math:`T` to :math:`E_{\text{cut}}`. The photon number yield is -given by - -.. math:: - :label: photon-number-yield - - Y(T,E_{\text{cut}}) = \int^{R(T)}_{R(E_{\text{cut}})} - \lambda_{\text{br}}^{-1}(T',E_{\text{cut}})ds = \int_{E_{\text{cut}}}^T - \frac{\lambda_{\text{br}}^{-1}(T',E_{\text{cut}})}{S(T')}dT'. - -:math:`Y(T,E_{\text{cut}})` can be used to construct the energy spectrum of -bremsstrahlung photons: the number of photons created with energy between -:math:`E_1` and :math:`E_2` by a charged particle with initial kinetic energy -:math:`T` as it comes to rest is given by :math:`Y(T,E_1) - Y(T,E_2)`. - -To simulate the emission of bremsstrahlung photons, the total stopping power -and bremsstrahlung differential cross section for positrons and electrons must -be calculated for a given material using :eq:`material-bremsstrahlung-dcs` and -:eq:`material-radiative-stopping-power`. These quantities are used to build the -tabulated bremsstrahlung energy PDF and CDF for that material for each incident -energy :math:`T_k` on the energy grid. The following algorithm is then applied -to sample the photon energies: - -1. For an incident charged particle with energy :math:`T`, sample the number of - emitted photons as - - .. math:: - - N = \lfloor Y(T,E_{\text{cut}}) + \xi_1 \rfloor. - -2. Rather than interpolate the PDF between indices :math:`k` and :math:`k+1` - for which :math:`T_k < T < T_{k+1}`, which is computationally expensive, use - the composition method and sample from the PDF at either :math:`k` or - :math:`k+1`. Using linear interpolation on a logarithmic scale, the PDF can - be expressed as - - .. math:: - - p_{\text{br}}(T,E) = \pi_k p_{\text{br}}(T_k,E) + \pi_{k+1} - p_{\text{br}}(T_{k+1},E), - - where the interpolation weights are - - .. math:: - - \pi_k = \frac{\ln T_{k+1} - \ln T}{\ln T_{k+1} - \ln T_k},~~~ - \pi_{k+1} = \frac{\ln T - \ln T_k}{\ln T_{k+1} - \ln T_k}. - - Sample either the index :math:`i = k` or :math:`i = k+1` according to the - point probabilities :math:`\pi_{k}` and :math:`\pi_{k+1}`. - -3. Determine the maximum value of the CDF :math:`P_{\text{br,max}}`. - -3. Sample the photon energies using the inverse transform method with the - tabulated CDF :math:`P_{\text{br}}(T_i, E)` i.e., - - .. math:: - - E = E_j \left[ (1 + a_j) \frac{\xi_2 P_{\text{br,max}} - - P_{\text{br}}(T_i, E_j)} {E_j p_{\text{br}}(T_i, E_j)} + 1 - \right]^{\frac{1}{1 + a_j}} - - where the interpolation factor :math:`a_j` is given by - - .. math:: - - a_j = \frac{\ln p_{\text{br}}(T_i,E_{j+1}) - \ln p_{\text{br}}(T_i,E_j)} - {\ln E_{j+1} - \ln E_j} - - and :math:`P_{\text{br}}(T_i, E_j) \le \xi_2 P_{\text{br,max}} \le - P_{\text{br}}(T_i, E_{j+1})`. - -We ignore the range of the electron or positron, i.e., the bremsstrahlung -photons are produced in the same location that the charged particle was -created. The direction of the photons is assumed to be the same as the -direction of the incident charged particle, which is a reasonable approximation -at higher energies when the bremsstrahlung radiation is emitted at small -angles. .. _photon_production: @@ -1070,5 +734,3 @@ emitted photon. .. _Kaltiaisenaho: https://aaltodoc.aalto.fi/bitstream/handle/123456789/21004/master_Kaltiaisenaho_Toni_2016.pdf .. _Salvat: https://doi.org/10.1787/32da5043-en - -.. _Sternheimer: https://doi.org/10.1103/PhysRevB.26.6067 diff --git a/include/openmc/nuclide.h b/include/openmc/nuclide.h index 329c776d0..60b88a153 100644 --- a/include/openmc/nuclide.h +++ b/include/openmc/nuclide.h @@ -164,8 +164,8 @@ namespace data { // Minimum/maximum transport energy for each particle type. Order corresponds to // that of the ParticleType enum -extern array energy_min; -extern array energy_max; +extern array energy_min; +extern array energy_max; //! Minimum temperature in [K] that nuclide data is available at extern double temperature_min; diff --git a/openmc/source.py b/openmc/source.py index c463ccb27..9b730cf1d 100644 --- a/openmc/source.py +++ b/openmc/source.py @@ -260,7 +260,7 @@ class IndependentSource(SourceBase): time distribution of source sites strength : float Strength of the source - particle : {'neutron', 'photon'} + particle : {'neutron', 'photon', 'electron', 'positron'} Source particle type domains : iterable of openmc.Cell, openmc.Material, or openmc.Universe Domains to reject based on, i.e., if a sampled spatial location is not @@ -299,7 +299,7 @@ class IndependentSource(SourceBase): .. versionadded:: 0.14.0 - particle : {'neutron', 'photon'} + particle : {'neutron', 'photon', 'electron', 'positron'} Source particle type constraints : dict Constraints on sampled source particles. Valid keys include @@ -404,7 +404,8 @@ class IndependentSource(SourceBase): @particle.setter def particle(self, particle): - cv.check_value('source particle', particle, ['neutron', 'photon']) + cv.check_value('source particle', particle, + ['neutron', 'photon', 'electron', 'positron']) self._particle = particle def populate_xml_element(self, element): diff --git a/src/finalize.cpp b/src/finalize.cpp index 76babbb96..659f390b3 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -156,8 +156,8 @@ int openmc_finalize() simulation::entropy_mesh = nullptr; simulation::ufs_mesh = nullptr; - data::energy_max = {INFTY, INFTY}; - data::energy_min = {0.0, 0.0}; + data::energy_max = {INFTY, INFTY, INFTY, INFTY}; + data::energy_min = {0.0, 0.0, 0.0, 0.0}; data::temperature_min = 0.0; data::temperature_max = INFTY; model::root_universe = -1; diff --git a/src/nuclide.cpp b/src/nuclide.cpp index 7cb84640d..5ae6e30ee 100644 --- a/src/nuclide.cpp +++ b/src/nuclide.cpp @@ -31,8 +31,8 @@ namespace openmc { //============================================================================== namespace data { -array energy_min {0.0, 0.0}; -array energy_max {INFTY, INFTY}; +array energy_min {0.0, 0.0, 0.0, 0.0}; +array energy_max {INFTY, INFTY, INFTY, INFTY}; double temperature_min {INFTY}; double temperature_max {0.0}; std::unordered_map nuclide_map; diff --git a/src/particle.cpp b/src/particle.cpp index 06ccf462a..6b4c332a8 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -232,7 +232,7 @@ void Particle::event_advance() // Sample a distance to collision if (type() == ParticleType::electron || type() == ParticleType::positron) { - collision_distance() = 0.0; + collision_distance() = material() == MATERIAL_VOID ? INFINITY : 0.0; } else if (macro_xs().total == 0.0) { collision_distance() = INFINITY; } else { diff --git a/src/simulation.cpp b/src/simulation.cpp index b9986f473..f55546c4c 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -674,8 +674,9 @@ void calculate_work() void initialize_data() { // Determine minimum/maximum energy for incident neutron/photon data - data::energy_max = {INFTY, INFTY}; - data::energy_min = {0.0, 0.0}; + data::energy_max = {INFTY, INFTY, INFTY, INFTY}; + data::energy_min = {0.0, 0.0, 0.0, 0.0}; + for (const auto& nuc : data::nuclides) { if (nuc->grid_.size() >= 1) { int neutron = static_cast(ParticleType::neutron); @@ -703,11 +704,21 @@ void initialize_data() // than the current minimum/maximum if (data::ttb_e_grid.size() >= 1) { int photon = static_cast(ParticleType::photon); + int electron = static_cast(ParticleType::electron); + int positron = static_cast(ParticleType::positron); int n_e = data::ttb_e_grid.size(); + + const std::vector charged = {electron, positron}; + for (auto t : charged) { + data::energy_min[t] = std::exp(data::ttb_e_grid(1)); + data::energy_max[t] = std::exp(data::ttb_e_grid(n_e - 1)); + } + data::energy_min[photon] = - std::max(data::energy_min[photon], std::exp(data::ttb_e_grid(1))); - data::energy_max[photon] = std::min( - data::energy_max[photon], std::exp(data::ttb_e_grid(n_e - 1))); + std::max(data::energy_min[photon], data::energy_min[electron]); + + data::energy_max[photon] = + std::min(data::energy_max[photon], data::energy_max[electron]); } } } diff --git a/src/source.cpp b/src/source.cpp index 12323f7bd..f6aa665eb 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -290,6 +290,12 @@ IndependentSource::IndependentSource(pugi::xml_node node) : Source(node) } else if (temp_str == "photon") { particle_ = ParticleType::photon; settings::photon_transport = true; + } else if (temp_str == "electron") { + particle_ = ParticleType::electron; + settings::photon_transport = true; + } else if (temp_str == "positron") { + particle_ = ParticleType::positron; + settings::photon_transport = true; } else { fatal_error(std::string("Unknown source particle type: ") + temp_str); } diff --git a/tests/regression_tests/electron_heating/__init__.py b/tests/regression_tests/electron_heating/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/electron_heating/inputs_true.dat b/tests/regression_tests/electron_heating/inputs_true.dat new file mode 100644 index 000000000..ec8e5a837 --- /dev/null +++ b/tests/regression_tests/electron_heating/inputs_true.dat @@ -0,0 +1,32 @@ + + + + + + + + + + + + + + + fixed source + 10000 + 1 + + + 10000000.0 1.0 + + + + 1000.0 + + + + + heating + + + diff --git a/tests/regression_tests/electron_heating/results_true.dat b/tests/regression_tests/electron_heating/results_true.dat new file mode 100644 index 000000000..4f54ceaa4 --- /dev/null +++ b/tests/regression_tests/electron_heating/results_true.dat @@ -0,0 +1,3 @@ +tally 1: +1.000000E+07 +1.000000E+14 diff --git a/tests/regression_tests/electron_heating/test.py b/tests/regression_tests/electron_heating/test.py new file mode 100644 index 000000000..e7a58560c --- /dev/null +++ b/tests/regression_tests/electron_heating/test.py @@ -0,0 +1,40 @@ +import pytest +import openmc + +from tests.testing_harness import PyAPITestHarness + + +@pytest.fixture +def water_model(): + # Define materals and geometry + water = openmc.Material() + water.add_nuclide("H1", 2.0) + water.add_nuclide("O16", 1.0) + water.set_density("g/cc", 1.0) + sphere = openmc.Sphere(r=1.0, boundary_type="reflective") + sph = openmc.Cell(fill=water, region=-sphere) + geometry = openmc.Geometry([sph]) + source = openmc.IndependentSource( + energy=openmc.stats.delta_function(10.0e6), + particle="electron" + ) + + # Define settings + settings = openmc.Settings() + settings.particles = 10000 + settings.batches = 1 + settings.cutoff = {"energy_photon": 1000.0} + settings.run_mode = "fixed source" + settings.source = source + + # Define tallies + tally = openmc.Tally() + tally.scores = ["heating"] + tallies = openmc.Tallies([tally]) + + return openmc.Model(geometry=geometry, settings=settings, tallies=tallies) + + +def test_electron_heating_calc(water_model): + harness = PyAPITestHarness("statepoint.1.h5", water_model) + harness.main() From 055ea15a2ddf40f6fff4eef52990e79b37652f64 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 17 Oct 2025 18:09:37 -0500 Subject: [PATCH 133/373] Clip mixture distributions based on mean times integral (#3603) --- openmc/stats/univariate.py | 76 ++++++++++++++++++++++++++++++++------ 1 file changed, 64 insertions(+), 12 deletions(-) diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index d6cf19f2b..c48cc0075 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -295,6 +295,20 @@ class Discrete(Univariate): """ return np.sum(self.p) + def mean(self) -> float: + """Return mean of the discrete distribution + + The mean is the weighted average of the discrete values. + + .. versionadded:: 0.15.3 + + Returns + ------- + float + Mean of discrete distribution + """ + return np.sum(self.x * self.p) / np.sum(self.p) + def clip(self, tolerance: float = 1e-6, inplace: bool = False) -> Discrete: r"""Remove low-importance points from discrete distribution. @@ -413,6 +427,18 @@ class Uniform(Univariate): rng = np.random.RandomState(seed) return rng.uniform(self.a, self.b, n_samples) + def mean(self) -> float: + """Return mean of the uniform distribution + + .. versionadded:: 0.15.3 + + Returns + ------- + float + Mean of uniform distribution + """ + return 0.5 * (self.a + self.b) + def to_xml_element(self, element_name: str): """Return XML representation of the uniform distribution @@ -1123,7 +1149,7 @@ class Tabular(Univariate): """ interpolation = get_text(elem, 'interpolation') - params = get_elem_list(elem, "parameters", float) + params = get_elem_list(elem, "parameters", float) m = (len(params) + 1)//2 # +1 for when len(params) is odd x = params[:m] p = params[m:] @@ -1347,6 +1373,30 @@ class Mixture(Univariate): for p, dist in zip(self.probability, self.distribution) ]) + def mean(self) -> float: + """Return mean of the mixture distribution + + The mean is the weighted average of the means of the component + distributions, weighted by probability * integral. + + .. versionadded:: 0.15.3 + + Returns + ------- + float + Mean of the mixture distribution + """ + # Weight each component by its probability and integral + weights = [p*dist.integral() for p, dist in + zip(self.probability, self.distribution)] + total_weight = sum(weights) + + if total_weight == 0: + return 0.0 + + return sum([w*dist.mean() for w, dist in + zip(weights, self.distribution)]) / total_weight + def clip(self, tolerance: float = 1e-6, inplace: bool = False) -> Mixture: r"""Remove low-importance points / distributions @@ -1369,14 +1419,14 @@ class Mixture(Univariate): Distribution with low-importance points / distributions removed """ - # Determine integral of original distribution to compare later - original_integral = self.integral() + # Calculate mean * integral for original distribution to compare later. + original_mean_integral = self.mean() * self.integral() # Determine indices for any distributions that contribute non-negligibly - # to overall intensity - intensities = [prob*dist.integral() for prob, dist in - zip(self.probability, self.distribution)] - indices = _intensity_clip(intensities, tolerance=tolerance) + # to overall mean * integral + mean_integrals = [prob*dist.mean()*dist.integral() for prob, dist in + zip(self.probability, self.distribution)] + indices = _intensity_clip(mean_integrals, tolerance=tolerance) # Clip mixture of distributions probability = self.probability[indices] @@ -1397,12 +1447,14 @@ class Mixture(Univariate): # Create new distribution new_dist = type(self)(probability, distribution) - # Show warning if integral of new distribution is not within - # tolerance of original - diff = (original_integral - new_dist.integral())/original_integral + # Show warning if mean * integral of new distribution is not within + # tolerance of original. For energy distributions, mean * integral + # represents total energy. + new_mean_integral = new_dist.mean() * new_dist.integral() + diff = (original_mean_integral - new_mean_integral)/original_mean_integral if diff > tolerance: - warn("Clipping mixture distribution resulted in an integral that is " - f"lower by a fraction of {diff} when tolerance={tolerance}.") + warn("Clipping mixture distribution resulted in a mean*integral " + f"that is lower by a fraction of {diff} when tolerance={tolerance}.") return new_dist From 3ac5d6f8f540a0bfbe53b8264ae1d691093853ec Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Mon, 20 Oct 2025 18:45:14 +0200 Subject: [PATCH 134/373] Allow Path objects in MGXSLibrary.export_to_hdf5 (#3608) Co-authored-by: Paul Romano --- openmc/mgxs_library.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/openmc/mgxs_library.py b/openmc/mgxs_library.py index b840563cf..ce86f97df 100644 --- a/openmc/mgxs_library.py +++ b/openmc/mgxs_library.py @@ -11,7 +11,7 @@ import openmc import openmc.mgxs from openmc.mgxs import SCATTER_TABULAR, SCATTER_LEGENDRE, SCATTER_HISTOGRAM from .checkvalue import check_type, check_value, check_greater_than, \ - check_iterable_type, check_less_than, check_filetype_version + check_iterable_type, check_less_than, check_filetype_version, PathLike ROOM_TEMPERATURE_KELVIN = 294.0 @@ -2506,7 +2506,7 @@ class MGXSLibrary: Parameters ---------- - filename : str + filename : str or PathLike Filename of file, default is mgxs.h5. libver : {'earliest', 'latest'} Compatibility mode for the HDF5 file. 'latest' will produce files @@ -2514,7 +2514,7 @@ class MGXSLibrary: """ - check_type('filename', filename, str) + check_type('filename', filename, PathLike) # Create and write to the HDF5 file file = h5py.File(filename, "w", libver=libver) From c31032cf25f5a8c839c20fdb1017cbbf6de88278 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 22 Oct 2025 02:03:27 +0300 Subject: [PATCH 135/373] load mesh objects from weight_windows.h5 file (#3598) Co-authored-by: Patrick Shriwise --- include/openmc/mesh.h | 22 ++ src/mesh.cpp | 369 ++++++++++++++++++++++------ src/weight_windows.cpp | 4 + tests/cpp_unit_tests/CMakeLists.txt | 1 + tests/cpp_unit_tests/test_mesh.cpp | 257 +++++++++++++++++++ 5 files changed, 579 insertions(+), 74 deletions(-) create mode 100644 tests/cpp_unit_tests/test_mesh.cpp diff --git a/include/openmc/mesh.h b/include/openmc/mesh.h index a56705c9e..5c9272e93 100644 --- a/include/openmc/mesh.h +++ b/include/openmc/mesh.h @@ -132,8 +132,14 @@ public: // Constructors and destructor Mesh() = default; Mesh(pugi::xml_node node); + Mesh(hid_t group); virtual ~Mesh() = default; + // Factory method for creating meshes from either an XML node or HDF5 group + template + static const std::unique_ptr& create( + T dataset, const std::string& mesh_type, const std::string& mesh_library); + // Methods //! Perform any preparation needed to support point location within the mesh virtual void prepare_for_point_location() {}; @@ -258,6 +264,7 @@ class StructuredMesh : public Mesh { public: StructuredMesh() = default; StructuredMesh(pugi::xml_node node) : Mesh {node} {}; + StructuredMesh(hid_t group) : Mesh {group} {}; virtual ~StructuredMesh() = default; using MeshIndex = std::array; @@ -423,6 +430,7 @@ class PeriodicStructuredMesh : public StructuredMesh { public: PeriodicStructuredMesh() = default; PeriodicStructuredMesh(pugi::xml_node node) : StructuredMesh {node} {}; + PeriodicStructuredMesh(hid_t group) : StructuredMesh {group} {}; Position local_coords(const Position& r) const override { @@ -442,6 +450,7 @@ public: // Constructors RegularMesh() = default; RegularMesh(pugi::xml_node node); + RegularMesh(hid_t group); // Overridden methods int get_index_in_direction(double r, int i) const override; @@ -481,6 +490,8 @@ public: //! Return the volume for a given mesh index double volume(const MeshIndex& ijk) const override; + int set_grid(); + // Data members double volume_frac_; //!< Volume fraction of each mesh element double element_volume_; //!< Volume of each mesh element @@ -492,6 +503,7 @@ public: // Constructors RectilinearMesh() = default; RectilinearMesh(pugi::xml_node node); + RectilinearMesh(hid_t group); // Overridden methods int get_index_in_direction(double r, int i) const override; @@ -534,6 +546,7 @@ public: // Constructors CylindricalMesh() = default; CylindricalMesh(pugi::xml_node node); + CylindricalMesh(hid_t group); // Overridden methods virtual MeshIndex get_indices(Position r, bool& in_mesh) const override; @@ -598,6 +611,7 @@ public: // Constructors SphericalMesh() = default; SphericalMesh(pugi::xml_node node); + SphericalMesh(hid_t group); // Overridden methods virtual MeshIndex get_indices(Position r, bool& in_mesh) const override; @@ -668,6 +682,7 @@ public: // Constructors UnstructuredMesh() { n_dimension_ = 3; }; UnstructuredMesh(pugi::xml_node node); + UnstructuredMesh(hid_t group); static const std::string mesh_type; virtual std::string get_mesh_type() const override; @@ -774,6 +789,7 @@ public: // Constructors MOABMesh() = default; MOABMesh(pugi::xml_node); + MOABMesh(hid_t group); MOABMesh(const std::string& filename, double length_multiplier = 1.0); MOABMesh(std::shared_ptr external_mbi); @@ -943,6 +959,7 @@ class LibMesh : public UnstructuredMesh { public: // Constructors LibMesh(pugi::xml_node node); + LibMesh(hid_t group); LibMesh(const std::string& filename, double length_multiplier = 1.0); LibMesh(libMesh::MeshBase& input_mesh, double length_multiplier = 1.0); @@ -1069,6 +1086,11 @@ private: //! \param[in] root XML node void read_meshes(pugi::xml_node root); +//! Read meshes from an HDF5 file +// +//! \param[in] group HDF5 group ("meshes" group) +void read_meshes(hid_t group); + //! Write mesh data to an HDF5 group // //! \param[in] group HDF5 group diff --git a/src/mesh.cpp b/src/mesh.cpp index 58d218b9c..610d057cf 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -230,6 +230,42 @@ void MaterialVolumes::add_volume_unsafe( // Mesh implementation //============================================================================== +template +const std::unique_ptr& Mesh::create( + T dataset, const std::string& mesh_type, const std::string& mesh_library) +{ + // Determine mesh type. Add to model vector and map + if (mesh_type == RegularMesh::mesh_type) { + model::meshes.push_back(make_unique(dataset)); + } else if (mesh_type == RectilinearMesh::mesh_type) { + model::meshes.push_back(make_unique(dataset)); + } else if (mesh_type == CylindricalMesh::mesh_type) { + model::meshes.push_back(make_unique(dataset)); + } else if (mesh_type == SphericalMesh::mesh_type) { + model::meshes.push_back(make_unique(dataset)); +#ifdef OPENMC_DAGMC_ENABLED + } else if (mesh_type == UnstructuredMesh::mesh_type && + mesh_library == MOABMesh::mesh_lib_type) { + model::meshes.push_back(make_unique(dataset)); +#endif +#ifdef OPENMC_LIBMESH_ENABLED + } else if (mesh_type == UnstructuredMesh::mesh_type && + mesh_library == LibMesh::mesh_lib_type) { + model::meshes.push_back(make_unique(dataset)); +#endif + } else if (mesh_type == UnstructuredMesh::mesh_type) { + fatal_error("Unstructured mesh support is not enabled or the mesh " + "library is invalid."); + } else { + fatal_error(fmt::format("Invalid mesh type: {}", mesh_type)); + } + + // Map ID to position in vector + model::mesh_map[model::meshes.back()->id_] = model::meshes.size() - 1; + + return model::meshes.back(); +} + Mesh::Mesh(pugi::xml_node node) { // Read mesh id @@ -238,6 +274,17 @@ Mesh::Mesh(pugi::xml_node node) name_ = get_node_value(node, "name"); } +Mesh::Mesh(hid_t group) +{ + // Read mesh ID + read_attribute(group, "id", id_); + + // Read mesh name + if (object_exists(group, "name")) { + read_dataset(group, "name", name_); + } +} + void Mesh::set_id(int32_t id) { assert(id >= 0 || id == C_NONE); @@ -265,7 +312,13 @@ void Mesh::set_id(int32_t id) // Update ID and entry in the mesh map id_ = id; - model::mesh_map[id] = model::meshes.size() - 1; + + // find the index of this mesh in the model::meshes vector + // (search in reverse because this mesh was likely just added to the vector) + auto it = std::find_if(model::meshes.rbegin(), model::meshes.rend(), + [this](const std::unique_ptr& mesh) { return mesh.get() == this; }); + + model::mesh_map[id] = std::distance(model::meshes.begin(), it.base()) - 1; } vector Mesh::volumes() const @@ -627,6 +680,46 @@ UnstructuredMesh::UnstructuredMesh(pugi::xml_node node) : Mesh(node) } } +UnstructuredMesh::UnstructuredMesh(hid_t group) : Mesh(group) +{ + n_dimension_ = 3; + + // check the mesh type + if (object_exists(group, "type")) { + std::string temp; + read_dataset(group, "type", temp); + if (temp != mesh_type) { + fatal_error(fmt::format("Invalid mesh type: {}", temp)); + } + } + + // check if a length unit multiplier was specified + if (object_exists(group, "length_multiplier")) { + read_dataset(group, "length_multiplier", length_multiplier_); + } + + // get the filename of the unstructured mesh to load + if (object_exists(group, "filename")) { + read_dataset(group, "filename", filename_); + if (!file_exists(filename_)) { + fatal_error("Mesh file '" + filename_ + "' does not exist!"); + } + } else { + fatal_error(fmt::format( + "No filename supplied for unstructured mesh with ID: {}", id_)); + } + + if (attribute_exists(group, "options")) { + read_attribute(group, "options", options_); + } + + // check if mesh tally data should be written with + // statepoint files + if (attribute_exists(group, "output")) { + read_attribute(group, "output", output_); + } +} + void UnstructuredMesh::determine_bounds() { double xmin = INFTY; @@ -1086,6 +1179,72 @@ void StructuredMesh::surface_bins_crossed( // RegularMesh implementation //============================================================================== +int RegularMesh::set_grid() +{ + auto shape = xt::adapt(shape_, {n_dimension_}); + + // Check that dimensions are all greater than zero + if (xt::any(shape <= 0)) { + set_errmsg("All entries for a regular mesh dimensions " + "must be positive."); + return OPENMC_E_INVALID_ARGUMENT; + } + + // Make sure lower_left and dimension match + if (lower_left_.size() != n_dimension_) { + set_errmsg("Number of entries in lower_left must be the same " + "as the regular mesh dimensions."); + return OPENMC_E_INVALID_ARGUMENT; + } + if (width_.size() > 0) { + + // Check to ensure width has same dimensions + if (width_.size() != n_dimension_) { + set_errmsg("Number of entries on width must be the same as " + "the regular mesh dimensions."); + return OPENMC_E_INVALID_ARGUMENT; + } + + // Check for negative widths + if (xt::any(width_ < 0.0)) { + set_errmsg("Cannot have a negative width on a regular mesh."); + return OPENMC_E_INVALID_ARGUMENT; + } + + // Set width and upper right coordinate + upper_right_ = xt::eval(lower_left_ + shape * width_); + + } else if (upper_right_.size() > 0) { + + // Check to ensure upper_right_ has same dimensions + if (upper_right_.size() != n_dimension_) { + set_errmsg("Number of entries on upper_right must be the " + "same as the regular mesh dimensions."); + return OPENMC_E_INVALID_ARGUMENT; + } + + // Check that upper-right is above lower-left + if (xt::any(upper_right_ < lower_left_)) { + set_errmsg( + "The upper_right coordinates of a regular mesh must be greater than " + "the lower_left coordinates."); + return OPENMC_E_INVALID_ARGUMENT; + } + + // Set width + width_ = xt::eval((upper_right_ - lower_left_) / shape); + } + + // Set material volumes + volume_frac_ = 1.0 / xt::prod(shape)(); + + element_volume_ = 1.0; + for (int i = 0; i < n_dimension_; i++) { + element_volume_ *= width_[i]; + } + return 0; +} + RegularMesh::RegularMesh(pugi::xml_node node) : StructuredMesh {node} { // Determine number of dimensions for mesh @@ -1100,12 +1259,6 @@ RegularMesh::RegularMesh(pugi::xml_node node) : StructuredMesh {node} } std::copy(shape.begin(), shape.end(), shape_.begin()); - // Check that dimensions are all greater than zero - if (xt::any(shape <= 0)) { - fatal_error("All entries on the element for a tally " - "mesh must be positive."); - } - // Check for lower-left coordinates if (check_for_node(node, "lower_left")) { // Read mesh lower-left corner location @@ -1114,12 +1267,6 @@ RegularMesh::RegularMesh(pugi::xml_node node) : StructuredMesh {node} fatal_error("Must specify on a mesh."); } - // Make sure lower_left and dimension match - if (shape.size() != lower_left_.size()) { - fatal_error("Number of entries on must be the same " - "as the number of entries on ."); - } - if (check_for_node(node, "width")) { // Make sure one of upper-right or width were specified if (check_for_node(node, "upper_right")) { @@ -1128,49 +1275,52 @@ RegularMesh::RegularMesh(pugi::xml_node node) : StructuredMesh {node} width_ = get_node_xarray(node, "width"); - // Check to ensure width has same dimensions - auto n = width_.size(); - if (n != lower_left_.size()) { - fatal_error("Number of entries on must be the same as " - "the number of entries on ."); - } - - // Check for negative widths - if (xt::any(width_ < 0.0)) { - fatal_error("Cannot have a negative on a tally mesh."); - } - - // Set width and upper right coordinate - upper_right_ = xt::eval(lower_left_ + shape * width_); - } else if (check_for_node(node, "upper_right")) { + upper_right_ = get_node_xarray(node, "upper_right"); - // Check to ensure width has same dimensions - auto n = upper_right_.size(); - if (n != lower_left_.size()) { - fatal_error("Number of entries on must be the " - "same as the number of entries on ."); - } - - // Check that upper-right is above lower-left - if (xt::any(upper_right_ < lower_left_)) { - fatal_error("The coordinates must be greater than " - "the coordinates on a tally mesh."); - } - - // Set width - width_ = xt::eval((upper_right_ - lower_left_) / shape); } else { fatal_error("Must specify either or on a mesh."); } - // Set material volumes - volume_frac_ = 1.0 / xt::prod(shape)(); + if (int err = set_grid()) { + fatal_error(openmc_err_msg); + } +} - element_volume_ = 1.0; - for (int i = 0; i < n_dimension_; i++) { - element_volume_ *= width_[i]; +RegularMesh::RegularMesh(hid_t group) : StructuredMesh {group} +{ + // Determine number of dimensions for mesh + if (!object_exists(group, "dimension")) { + fatal_error("Must specify on a regular mesh."); + } + + xt::xtensor shape; + read_dataset(group, "dimension", shape); + int n = n_dimension_ = shape.size(); + if (n != 1 && n != 2 && n != 3) { + fatal_error("Mesh must be one, two, or three dimensions."); + } + std::copy(shape.begin(), shape.end(), shape_.begin()); + + // Check for lower-left coordinates + if (object_exists(group, "lower_left")) { + // Read mesh lower-left corner location + read_dataset(group, "lower_left", lower_left_); + } else { + fatal_error("Must specify lower_left dataset on a mesh."); + } + + if (object_exists(group, "upper_right")) { + + read_dataset(group, "upper_right", upper_right_); + + } else { + fatal_error("Must specify either upper_right dataset on a mesh."); + } + + if (int err = set_grid()) { + fatal_error(openmc_err_msg); } } @@ -1343,6 +1493,19 @@ RectilinearMesh::RectilinearMesh(pugi::xml_node node) : StructuredMesh {node} } } +RectilinearMesh::RectilinearMesh(hid_t group) : StructuredMesh {group} +{ + n_dimension_ = 3; + + read_dataset(group, "x_grid", grid_[0]); + read_dataset(group, "y_grid", grid_[1]); + read_dataset(group, "z_grid", grid_[2]); + + if (int err = set_grid()) { + fatal_error(openmc_err_msg); + } +} + const std::string RectilinearMesh::mesh_type = "rectilinear"; std::string RectilinearMesh::get_mesh_type() const @@ -1478,6 +1641,19 @@ CylindricalMesh::CylindricalMesh(pugi::xml_node node) } } +CylindricalMesh::CylindricalMesh(hid_t group) : PeriodicStructuredMesh {group} +{ + n_dimension_ = 3; + read_dataset(group, "r_grid", grid_[0]); + read_dataset(group, "phi_grid", grid_[1]); + read_dataset(group, "z_grid", grid_[2]); + read_dataset(group, "origin", origin_); + + if (int err = set_grid()) { + fatal_error(openmc_err_msg); + } +} + const std::string CylindricalMesh::mesh_type = "cylindrical"; std::string CylindricalMesh::get_mesh_type() const @@ -1756,6 +1932,20 @@ SphericalMesh::SphericalMesh(pugi::xml_node node) } } +SphericalMesh::SphericalMesh(hid_t group) : PeriodicStructuredMesh {group} +{ + n_dimension_ = 3; + + read_dataset(group, "r_grid", grid_[0]); + read_dataset(group, "theta_grid", grid_[1]); + read_dataset(group, "phi_grid", grid_[2]); + read_dataset(group, "origin", origin_); + + if (int err = set_grid()) { + fatal_error(openmc_err_msg); + } +} + const std::string SphericalMesh::mesh_type = "spherical"; std::string SphericalMesh::get_mesh_type() const @@ -2520,6 +2710,11 @@ MOABMesh::MOABMesh(pugi::xml_node node) : UnstructuredMesh(node) initialize(); } +MOABMesh::MOABMesh(hid_t group) : UnstructuredMesh(group) +{ + initialize(); +} + MOABMesh::MOABMesh(const std::string& filename, double length_multiplier) : UnstructuredMesh() { @@ -3228,6 +3423,15 @@ LibMesh::LibMesh(pugi::xml_node node) : UnstructuredMesh(node) initialize(); } +LibMesh::LibMesh(hid_t group) : UnstructuredMesh(group) +{ + // filename_ and length_multiplier_ will already be set by the + // UnstructuredMesh constructor + set_mesh_pointer_from_filename(filename_); + set_length_multiplier(length_multiplier_); + initialize(); +} + // create the mesh from a pointer to a libMesh Mesh LibMesh::LibMesh(libMesh::MeshBase& input_mesh, double length_multiplier) { @@ -3618,34 +3822,51 @@ void read_meshes(pugi::xml_node root) mesh_lib = get_node_value(node, "library", true, true); } - // Read mesh and add to vector - if (mesh_type == RegularMesh::mesh_type) { - model::meshes.push_back(make_unique(node)); - } else if (mesh_type == RectilinearMesh::mesh_type) { - model::meshes.push_back(make_unique(node)); - } else if (mesh_type == CylindricalMesh::mesh_type) { - model::meshes.push_back(make_unique(node)); - } else if (mesh_type == SphericalMesh::mesh_type) { - model::meshes.push_back(make_unique(node)); -#ifdef OPENMC_DAGMC_ENABLED - } else if (mesh_type == UnstructuredMesh::mesh_type && - mesh_lib == MOABMesh::mesh_lib_type) { - model::meshes.push_back(make_unique(node)); -#endif -#ifdef OPENMC_LIBMESH_ENABLED - } else if (mesh_type == UnstructuredMesh::mesh_type && - mesh_lib == LibMesh::mesh_lib_type) { - model::meshes.push_back(make_unique(node)); -#endif - } else if (mesh_type == UnstructuredMesh::mesh_type) { - fatal_error("Unstructured mesh support is not enabled or the mesh " - "library is invalid."); - } else { - fatal_error("Invalid mesh type: " + mesh_type); + Mesh::create(node, mesh_type, mesh_lib); + } +} + +void read_meshes(hid_t group) +{ + std::unordered_set mesh_ids; + + std::vector ids; + read_attribute(group, "ids", ids); + + for (auto id : ids) { + + // Check to make sure multiple meshes in the same file don't share IDs + if (contains(mesh_ids, id)) { + fatal_error(fmt::format("Two or more meshes use the same unique ID " + "'{}' in the same HDF5 input file", + id)); + } + mesh_ids.insert(id); + + // If we've already read a mesh with the same ID in a *different* file, + // assume it is the same here + if (model::mesh_map.find(id) != model::mesh_map.end()) { + warning(fmt::format("Mesh with ID={} appears in multiple files.", id)); + continue; } - // Map ID to position in vector - model::mesh_map[model::meshes.back()->id_] = model::meshes.size() - 1; + std::string name = fmt::format("mesh {}", id); + hid_t mesh_group = open_group(group, name.c_str()); + + std::string mesh_type; + if (object_exists(mesh_group, "type")) { + read_dataset(mesh_group, "type", mesh_type); + } else { + mesh_type = "regular"; + } + + // determine the mesh library to use + std::string mesh_lib; + if (object_exists(mesh_group, "library")) { + read_dataset(mesh_group, "library", mesh_lib); + } + + Mesh::create(mesh_group, mesh_type, mesh_lib); } } diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 26762ad18..0d648d333 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -1328,6 +1328,10 @@ extern "C" int openmc_weight_windows_import(const char* filename) hid_t weight_windows_group = open_group(ww_file, "weight_windows"); + hid_t mesh_group = open_group(ww_file, "meshes"); + + read_meshes(mesh_group); + std::vector names = group_names(weight_windows_group); for (const auto& name : names) { diff --git a/tests/cpp_unit_tests/CMakeLists.txt b/tests/cpp_unit_tests/CMakeLists.txt index 8fedc2daa..5f87db9ea 100644 --- a/tests/cpp_unit_tests/CMakeLists.txt +++ b/tests/cpp_unit_tests/CMakeLists.txt @@ -5,6 +5,7 @@ set(TEST_NAMES test_interpolate test_math test_mcpl_stat_sum + test_mesh # Add additional unit test files here ) diff --git a/tests/cpp_unit_tests/test_mesh.cpp b/tests/cpp_unit_tests/test_mesh.cpp new file mode 100644 index 000000000..24c4f7737 --- /dev/null +++ b/tests/cpp_unit_tests/test_mesh.cpp @@ -0,0 +1,257 @@ +#include +#include +#include + +#include +#include + +#include "openmc/hdf5_interface.h" +#include "openmc/mesh.h" + +using namespace openmc; + +TEST_CASE("Test mesh hdf5 roundtrip - regular") +{ + // The XML data as a string + std::string xml_string = R"( + + 3 4 5 + -2 -3 -5 + 2 3 5 + + )"; + + // Create a pugixml document object + pugi::xml_document doc; + + // Load the XML from the string + pugi::xml_parse_result result = doc.load_string(xml_string.c_str()); + + pugi::xml_node root = doc.child("mesh"); + + auto mesh = RegularMesh(root); + + hid_t file_id = file_open("mesh.h5", 'w'); + + mesh.to_hdf5(file_id); + + file_close(file_id); + + hid_t file_id2 = file_open("mesh.h5", 'r'); + + hid_t group = open_group(file_id2, "mesh 1"); + + auto mesh2 = RegularMesh(group); + + file_close(file_id2); + + remove("mesh.h5"); + + REQUIRE(mesh2.shape_ == mesh.shape_); + + REQUIRE(mesh2.lower_left() == mesh.lower_left()); + + REQUIRE(mesh2.upper_right() == mesh.upper_right()); +} + +TEST_CASE("Test mesh hdf5 roundtrip - rectilinear") +{ + // The XML data as a string + std::string xml_string = R"( + + 0.0 1.0 5.0 10.0 + -10.0 -5.0 0.0 + -100.0 0.0 100.0 + + )"; + + // Create a pugixml document object + pugi::xml_document doc; + + // Load the XML from the string + pugi::xml_parse_result result = doc.load_string(xml_string.c_str()); + + pugi::xml_node root = doc.child("mesh"); + + auto mesh = RectilinearMesh(root); + + hid_t file_id = file_open("mesh.h5", 'w'); + + mesh.to_hdf5(file_id); + + file_close(file_id); + + hid_t file_id2 = file_open("mesh.h5", 'r'); + + hid_t group = open_group(file_id2, "mesh 1"); + + auto mesh2 = RectilinearMesh(group); + + file_close(file_id2); + + remove("mesh.h5"); + + REQUIRE(mesh2.shape_ == mesh.shape_); + + REQUIRE(mesh2.grid_ == mesh.grid_); +} + +TEST_CASE("Test mesh hdf5 roundtrip - cylindrical") +{ + // The XML data as a string + std::string xml_string = R"( + + 0.1 0.2 0.5 1.0 + 0.0 6.283185307179586 + 0.1 0.2 0.4 0.6 1.0 + 0 0 0 + + )"; + + // Create a pugixml document object + pugi::xml_document doc; + + // Load the XML from the string + pugi::xml_parse_result result = doc.load_string(xml_string.c_str()); + + pugi::xml_node root = doc.child("mesh"); + + auto mesh = CylindricalMesh(root); + + hid_t file_id = file_open("mesh.h5", 'w'); + + mesh.to_hdf5(file_id); + + file_close(file_id); + + hid_t file_id2 = file_open("mesh.h5", 'r'); + + hid_t group = open_group(file_id2, "mesh 1"); + + auto mesh2 = CylindricalMesh(group); + + file_close(file_id2); + + remove("mesh.h5"); + + REQUIRE(mesh2.shape_ == mesh.shape_); + + REQUIRE(mesh2.grid_ == mesh.grid_); +} + +TEST_CASE("Test mesh hdf5 roundtrip - spherical") +{ + // The XML data as a string + std::string xml_string = R"( + + 0.1 0.2 0.5 1.0 + 0.0 3.141592653589793 + 0.0 6.283185307179586 + 0.0 0.0 0.0 + ' + )"; + + // Create a pugixml document object + pugi::xml_document doc; + + // Load the XML from the string + pugi::xml_parse_result result = doc.load_string(xml_string.c_str()); + + pugi::xml_node root = doc.child("mesh"); + + auto mesh = SphericalMesh(root); + + hid_t file_id = file_open("mesh.h5", 'w'); + + mesh.to_hdf5(file_id); + + file_close(file_id); + + hid_t file_id2 = file_open("mesh.h5", 'r'); + + hid_t group = open_group(file_id2, "mesh 1"); + + auto mesh2 = SphericalMesh(group); + + file_close(file_id2); + + remove("mesh.h5"); + + REQUIRE(mesh2.shape_ == mesh.shape_); + + REQUIRE(mesh2.grid_ == mesh.grid_); +} + +TEST_CASE("Test multiple meshes HDF5 roundtrip - spherical") +{ + // The XML data as a string + std::string xml_string = R"( + + + 0.1 0.2 0.5 1.0 + 0.0 3.141592653589793 + 0.0 6.283185307179586 + 0.0 0.0 0.0 + + + 3 4 5 + -2 -3 -5 + 2 3 5 + + + )"; + + // Create a pugixml document object + pugi::xml_document doc; + + // Load the XML from the string + pugi::xml_parse_result result = doc.load_string(xml_string.c_str()); + + pugi::xml_node root = doc.child("meshes"); + + read_meshes(root); + + const auto spherical_mesh_xml = + dynamic_cast(model::meshes[0].get()); + const auto regular_mesh_xml = + dynamic_cast(model::meshes[1].get()); + + hid_t file_id = file_open("meshes.h5", 'w'); + + hid_t root_group = create_group(file_id, "root"); + + open_group(file_id, "root"); + + meshes_to_hdf5(root_group); + + close_group(root_group); + + file_close(file_id); + + hid_t file_id2 = file_open("meshes.h5", 'r'); + + hid_t root_group_read = open_group(file_id2, "root"); + + hid_t mesh_group_read = open_group(root_group_read, "meshes"); + + read_meshes(mesh_group_read); + + // increment mesh IDs to avoid collision during read + for (auto& mesh : model::meshes) { + mesh->set_id(mesh->id() + 10); + } + + const auto spherical_mesh_hdf5 = dynamic_cast( + model::meshes[model::mesh_map[spherical_mesh_xml->id_]].get()); + const auto regular_mesh_hdf5 = dynamic_cast( + model::meshes[model::mesh_map[regular_mesh_xml->id_]].get()); + + remove("meshes.h5"); + + REQUIRE(spherical_mesh_hdf5->shape_ == spherical_mesh_xml->shape_); + REQUIRE(spherical_mesh_hdf5->grid_ == spherical_mesh_xml->grid_); + + REQUIRE(regular_mesh_hdf5->shape_ == regular_mesh_xml->shape_); + REQUIRE(regular_mesh_hdf5->lower_left() == regular_mesh_xml->lower_left()); + REQUIRE(regular_mesh_hdf5->upper_right() == regular_mesh_xml->upper_right()); +} From 70b52546624cb3a654189856d8c9e012624c7672 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Mon, 27 Oct 2025 03:30:54 -0500 Subject: [PATCH 136/373] Random Ray Geometry Debug Mode Fix (#3615) --- src/random_ray/random_ray.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 89a91449d..c19d136a4 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -278,6 +278,10 @@ uint64_t RandomRay::transport_history_based_single_ray() // Transports ray across a single source region void RandomRay::event_advance_ray() { + // If geometry debug mode is on, check for cell overlaps + if (settings::check_overlaps) + check_cell_overlap(*this); + // Find the distance to the nearest boundary boundary() = distance_to_boundary(*this); double distance = boundary().distance(); From 230db28d39ae1e3011e3ad85cb8b5090693fe862 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Tue, 28 Oct 2025 03:22:37 -0500 Subject: [PATCH 137/373] FW-CADIS Disregard Max Realizations Setting (#3616) --- docs/source/usersguide/variance_reduction.rst | 3 +-- src/simulation.cpp | 7 ++----- src/weight_windows.cpp | 15 +++++++++++---- 3 files changed, 14 insertions(+), 11 deletions(-) diff --git a/docs/source/usersguide/variance_reduction.rst b/docs/source/usersguide/variance_reduction.rst index 369e33e2d..5c2485158 100644 --- a/docs/source/usersguide/variance_reduction.rst +++ b/docs/source/usersguide/variance_reduction.rst @@ -133,8 +133,7 @@ random ray mode can be found in the :ref:`Random Ray User Guide `. # we used for source region decomposition wwg = openmc.WeightWindowGenerator( method='fw_cadis', - mesh=mesh, - max_realizations=settings.batches + mesh=mesh ) # Add generator to openmc.settings object diff --git a/src/simulation.cpp b/src/simulation.cpp index f55546c4c..05d554526 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -400,11 +400,8 @@ void finalize_batch() simulation::time_tallies.stop(); // update weight windows if needed - if (settings::solver_type != SolverType::RANDOM_RAY || - simulation::current_batch == settings::n_batches) { - for (const auto& wwg : variance_reduction::weight_windows_generators) { - wwg->update(); - } + for (const auto& wwg : variance_reduction::weight_windows_generators) { + wwg->update(); } // Reset global tally results diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 0d648d333..674fae49c 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -26,6 +26,7 @@ #include "openmc/random_ray/flat_source_domain.h" #include "openmc/search.h" #include "openmc/settings.h" +#include "openmc/simulation.h" #include "openmc/tallies/filter_energy.h" #include "openmc/tallies/filter_mesh.h" #include "openmc/tallies/filter_particle.h" @@ -966,11 +967,17 @@ void WeightWindowsGenerator::update() const Tally* tally = model::tallies[tally_idx_].get(); - // if we're beyond the number of max realizations or not at the corrrect - // update interval, skip the update - if (max_realizations_ < tally->n_realizations_ || - tally->n_realizations_ % update_interval_ != 0) + // If in random ray mode, only update on the last batch + if (settings::solver_type == SolverType::RANDOM_RAY) { + if (simulation::current_batch != settings::n_batches) { + return; + } + // If in Monte Carlo mode and beyond the number of max realizations or + // not at the correct update interval, skip the update + } else if (max_realizations_ < tally->n_realizations_ || + tally->n_realizations_ % update_interval_ != 0) { return; + } wws->update_weights(tally, tally_value_, threshold_, ratio_, method_); From f10d7d9f67375acb088d01e82bab957617f18e39 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 28 Oct 2025 03:23:16 -0500 Subject: [PATCH 138/373] Speed up `apply_time_correction` by reducing file I/O and deepcopies (#3617) --- openmc/deplete/d1s.py | 27 ++++++++++++++++----------- tests/unit_tests/test_d1s.py | 14 ++++++++++++++ 2 files changed, 30 insertions(+), 11 deletions(-) diff --git a/openmc/deplete/d1s.py b/openmc/deplete/d1s.py index f51dea416..bc99fc42d 100644 --- a/openmc/deplete/d1s.py +++ b/openmc/deplete/d1s.py @@ -5,7 +5,7 @@ shutdown dose rate calculations. """ -from copy import deepcopy +from copy import copy from typing import Sequence from math import log, prod @@ -164,8 +164,12 @@ def apply_time_correction( radionuclides = [str(x) for x in tally.filters[i_filter].bins] tcf = np.array([time_correction_factors[x][index] for x in radionuclides]) - # Create copy of tally - new_tally = deepcopy(tally) + # Force tally results to be read and std_dev to be computed + tally.std_dev + + # Create shallow copy of tally + new_tally = copy(tally) + new_tally._filters = copy(tally._filters) # Determine number of bins in other filters n_bins_before = prod([f.num_bins for f in tally.filters[:i_filter]]) @@ -177,32 +181,33 @@ def apply_time_correction( shape = (n_bins_before, n_radionuclides, n_bins_after, n_nuclides, n_scores) tally_sum = new_tally.sum.reshape(shape) tally_sum_sq = new_tally.sum_sq.reshape(shape) + tally_mean = new_tally.mean.reshape(shape) + tally_std_dev = new_tally.std_dev.reshape(shape) # Apply TCF, broadcasting to the correct dimensions tcf.shape = (1, -1, 1, 1, 1) new_tally._sum = tally_sum * tcf new_tally._sum_sq = tally_sum_sq * (tcf*tcf) - new_tally._mean = None - new_tally._std_dev = None + new_tally._mean = tally_mean * tcf + new_tally._std_dev = tally_std_dev * tcf shape = (-1, n_nuclides, n_scores) if sum_nuclides: - # Query the mean and standard deviation - mean = new_tally.mean - std_dev = new_tally.std_dev - # Sum over parent nuclides (note that when combining different bins for # parent nuclide, we can't work directly on sum_sq) - new_tally._mean = mean.sum(axis=1).reshape(shape) - new_tally._std_dev = np.linalg.norm(std_dev, axis=1).reshape(shape) + new_tally._mean = new_tally.mean.sum(axis=1).reshape(shape) + new_tally._std_dev = np.linalg.norm(new_tally.std_dev, axis=1).reshape(shape) new_tally._derived = True # Remove ParentNuclideFilter new_tally.filters.pop(i_filter) else: + # Change shape back to (filter combinations, nuclides, scores) new_tally._sum.shape = shape new_tally._sum_sq.shape = shape + new_tally._mean.shape = shape + new_tally._std_dev.shape = shape return new_tally diff --git a/tests/unit_tests/test_d1s.py b/tests/unit_tests/test_d1s.py index 9410f2da2..8f3b62f40 100644 --- a/tests/unit_tests/test_d1s.py +++ b/tests/unit_tests/test_d1s.py @@ -120,6 +120,13 @@ def test_apply_time_correction(run_in_tmpdir): tally = sp.tallies[tally.id] flux = tally.mean.flatten() + # Copy attributes from original tally + tally_filters = list(tally.filters) + tally_sum = tally.sum.copy() + tally_sum_sq = tally.sum_sq.copy() + tally_mean = tally.mean.copy() + tally_std_dev = tally.std_dev.copy() + # Apply TCF and make sure results are consistent result = d1s.apply_time_correction(tally, factors, sum_nuclides=False) tcf = np.array([factors[nuc][-1] for nuc in nuclides]) @@ -129,6 +136,13 @@ def test_apply_time_correction(run_in_tmpdir): result_summed = d1s.apply_time_correction(tally, factors) assert result_summed.mean.flatten()[0] == pytest.approx(result.mean.sum()) + # Make sure original tally is unchanged + assert tally.filters == tally_filters + assert np.all(tally.sum == tally_sum) + assert np.all(tally.sum_sq == tally_sum_sq) + assert np.all(tally.mean == tally_mean) + assert np.all(tally.std_dev == tally_std_dev) + # Make sure various tally methods work result.get_values() result_summed.get_values() From a74c1424a8a883066b2c0afe4b23f20c84cbb815 Mon Sep 17 00:00:00 2001 From: Makarand More <40858007+Jarvis2001@users.noreply.github.com> Date: Tue, 28 Oct 2025 20:20:11 +0530 Subject: [PATCH 139/373] Update `check_type` calls to accept both `str` and `os.PathLike` objects. (#3618) Co-authored-by: Paul Romano --- openmc/checkvalue.py | 2 +- openmc/mgxs/library.py | 7 ++-- openmc/mgxs/mdgxs.py | 3 +- openmc/mgxs/mgxs.py | 3 +- openmc/mgxs_library.py | 5 ++- openmc/plots.py | 2 +- tests/unit_tests/test_pathlike_simple.py | 46 ++++++++++++++++++++++++ 7 files changed, 58 insertions(+), 10 deletions(-) create mode 100644 tests/unit_tests/test_pathlike_simple.py diff --git a/openmc/checkvalue.py b/openmc/checkvalue.py index 4fa205b14..5ff2cf9ac 100644 --- a/openmc/checkvalue.py +++ b/openmc/checkvalue.py @@ -37,7 +37,7 @@ def check_type(name, value, expected_type, expected_iter_type=None, *, none_ok=F [t.__name__ for t in expected_type])) else: msg = (f'Unable to set "{name}" to "{value}" which is not of type "' - f'{expected_type.__name__}"') + f'{expected_type}"') raise TypeError(msg) if expected_iter_type: diff --git a/openmc/mgxs/library.py b/openmc/mgxs/library.py index 12a4630bd..f782cbe9e 100644 --- a/openmc/mgxs/library.py +++ b/openmc/mgxs/library.py @@ -10,6 +10,7 @@ import numpy as np import openmc import openmc.mgxs import openmc.checkvalue as cv +from openmc.checkvalue import PathLike from ..tallies import ESTIMATOR_TYPES @@ -851,7 +852,7 @@ class Library: 'since a statepoint has not yet been loaded' raise ValueError(msg) - cv.check_type('filename', filename, str) + cv.check_type('filename', filename, (str, PathLike)) cv.check_type('directory', directory, str) import h5py @@ -894,7 +895,7 @@ class Library: """ - cv.check_type('filename', filename, str) + cv.check_type('filename', filename, (str, PathLike)) cv.check_type('directory', directory, str) # Make directory if it does not exist @@ -930,7 +931,7 @@ class Library: """ - cv.check_type('filename', filename, str) + cv.check_type('filename', filename, (str, PathLike)) cv.check_type('directory', directory, str) # Make directory if it does not exist diff --git a/openmc/mgxs/mdgxs.py b/openmc/mgxs/mdgxs.py index b95a4fbc0..c12c1a9ab 100644 --- a/openmc/mgxs/mdgxs.py +++ b/openmc/mgxs/mdgxs.py @@ -7,6 +7,7 @@ import numpy as np import openmc import openmc.checkvalue as cv +from openmc.checkvalue import PathLike from openmc.mgxs import MGXS from .mgxs import _DOMAIN_TO_FILTER @@ -722,7 +723,7 @@ class MDGXS(MGXS): """ - cv.check_type('filename', filename, str) + cv.check_type('filename', filename, (str, PathLike)) cv.check_type('directory', directory, str) cv.check_value('format', format, ['csv', 'excel', 'pickle', 'latex']) cv.check_value('xs_type', xs_type, ['macro', 'micro']) diff --git a/openmc/mgxs/mgxs.py b/openmc/mgxs/mgxs.py index b8f2b8d3f..533ab0ad3 100644 --- a/openmc/mgxs/mgxs.py +++ b/openmc/mgxs/mgxs.py @@ -10,6 +10,7 @@ import numpy as np import openmc from openmc.data import REACTION_MT, REACTION_NAME, FISSION_MTS import openmc.checkvalue as cv +from openmc.checkvalue import PathLike from ..tallies import ESTIMATOR_TYPES from . import EnergyGroups @@ -1982,7 +1983,7 @@ class MGXS: """ - cv.check_type('filename', filename, str) + cv.check_type('filename', filename, (str, PathLike)) cv.check_type('directory', directory, str) cv.check_value('format', format, ['csv', 'excel', 'pickle', 'latex']) cv.check_value('xs_type', xs_type, ['macro', 'micro']) diff --git a/openmc/mgxs_library.py b/openmc/mgxs_library.py index ce86f97df..4bc2d4a5a 100644 --- a/openmc/mgxs_library.py +++ b/openmc/mgxs_library.py @@ -2514,8 +2514,7 @@ class MGXSLibrary: """ - check_type('filename', filename, PathLike) - + check_type('filename', filename, (str, PathLike)) # Create and write to the HDF5 file file = h5py.File(filename, "w", libver=libver) file.attrs['filetype'] = np.bytes_(_FILETYPE_MGXS_LIBRARY) @@ -2554,7 +2553,7 @@ class MGXSLibrary: raise ValueError("Either path or openmc.config['mg_cross_sections']" "must be set") - check_type('filename', filename, str) + check_type('filename', filename, (str, PathLike)) file = h5py.File(filename, 'r') # Check filetype and version diff --git a/openmc/plots.py b/openmc/plots.py index e9130f0be..a0bde3f00 100644 --- a/openmc/plots.py +++ b/openmc/plots.py @@ -439,7 +439,7 @@ class PlotBase(IDManagerMixin): @filename.setter def filename(self, filename): - cv.check_type('filename', filename, str) + cv.check_type('filename', filename, (str, PathLike)) self._filename = filename @property diff --git a/tests/unit_tests/test_pathlike_simple.py b/tests/unit_tests/test_pathlike_simple.py new file mode 100644 index 000000000..e0116bf01 --- /dev/null +++ b/tests/unit_tests/test_pathlike_simple.py @@ -0,0 +1,46 @@ +"""Simple test for PathLike filename support""" + +from pathlib import Path + +import pytest +import openmc +from openmc.checkvalue import check_type, PathLike + + +def test_pathlike_type_checking(): + """Test that PathLike type checking works correctly""" + + # Test with string (should work) + check_type('filename', 'test.txt', PathLike) + + # Test with Path object (should work) + path_obj = Path('test.txt') + check_type('filename', path_obj, PathLike) + + # Test with Path object containing subdirectories (should work) + path_with_subdir = Path('subdir') / 'test.txt' + check_type('filename', path_with_subdir, PathLike) + + # Test with invalid type (should raise TypeError) + with pytest.raises(TypeError): + check_type('filename', 123, PathLike) + + +def test_plot_filename_pathlike(): + """Test that plot filename accepts Path objects""" + + plot = openmc.Plot() + + # Test with string (should still work) + plot.filename = "test_plot" + assert plot.filename == "test_plot" + + # Test with Path object + path_obj = Path("test_plot_path") + plot.filename = path_obj + assert plot.filename == path_obj + + # Test with Path object containing subdirectories + path_with_subdir = Path("subdir") / "test_plot" + plot.filename = path_with_subdir + assert plot.filename == path_with_subdir From 4c4176661124fe92f5304d20d1b6e7675c44d455 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 28 Oct 2025 11:36:03 -0500 Subject: [PATCH 140/373] Criticality search method on the Model class (#3569) --- openmc/model/model.py | 270 ++++++++++++++++++++++++++++++++- src/settings.cpp | 5 - tests/unit_tests/test_lib.py | 3 - tests/unit_tests/test_model.py | 57 +++++++ 4 files changed, 326 insertions(+), 9 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index c1ffafafd..7963751d5 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1,6 +1,7 @@ from __future__ import annotations -from collections.abc import Iterable, Sequence +from collections.abc import Callable, Iterable, Sequence import copy +from dataclasses import dataclass, field from functools import cache from pathlib import Path import math @@ -8,11 +9,13 @@ from numbers import Integral, Real import random import re from tempfile import NamedTemporaryFile, TemporaryDirectory +from typing import Any, Protocol import warnings import h5py import lxml.etree as ET import numpy as np +from scipy.optimize import curve_fit import openmc import openmc._xml as xml @@ -24,6 +27,12 @@ from openmc.plots import add_plot_params, _BASIS_INDICES from openmc.utility_funcs import change_directory +# Protocol for a function that is passed to search_keff +class ModelModifier(Protocol): + def __call__(self, val: float, **kwargs: Any) -> None: + ... + + class Model: """Model container. @@ -2196,3 +2205,262 @@ class Model: # Take a wild guess as to how many rays are needed self.settings.particles = 2 * int(max_length) + + def keff_search( + self, + func: ModelModifier, + x0: float, + x1: float, + target: float = 1.0, + k_tol: float = 1e-4, + sigma_final: float = 3e-4, + p: float = 0.5, + q: float = 0.95, + memory: int = 4, + x_min: float | None = None, + x_max: float | None = None, + b0: int | None = None, + b_min: int = 20, + b_max: int | None = None, + maxiter: int = 50, + output: bool = False, + func_kwargs: dict[str, Any] | None = None, + run_kwargs: dict[str, Any] | None = None, + ) -> SearchResult: + r"""Perform a keff search on a model parametrized by a single variable. + + This method uses the GRsecant method described in a paper by `Price and + Roskoff `_. The GRsecant + method is a modification of the secant method that accounts for + uncertainties in the function evaluations. The method uses a weighted + linear fit of the most recent function evaluations to predict the next + point to evaluate. It also adaptively changes the number of batches to + meet the target uncertainty value at each iteration. + + The target uncertainty for iteration :math:`n+1` is determined by the + following equation (following Eq. (8) in the paper): + + .. math:: + \sigma_{i+1} = q \sigma_\text{final} \left ( \frac{ \min \left \{ + \left\lvert k_i - k_\text{target} \right\rvert : k=0,1,\dots,n + \right \} }{k_\text{tol}} \right )^p + + where :math:`q` is a multiplicative factor less than 1, given as the + ``sigma_factor`` parameter below. + + Parameters + ---------- + func : ModelModifier + Function that takes the parameter to be searched and makes a + modification to the model. + x0 : float + First guess for the parameter passed to `func` + x1 : float + Second guess for the parameter passed to `func` + target : float, optional + keff value to search for + k_tol : float, optional + Stopping criterion on the function value; the absolute value must be + within ``k_tol`` of zero to be accepted. + sigma_final : float, optional + Maximum accepted k-effective uncertainty for the stopping criterion. + p : float, optional + Exponent used in the stopping criterion. + q : float, optional + Multiplicative factor used in the stopping criterion. + memory : int, optional + Number of most-recent points used in the weighted linear fit of + ``f(x) = a + b x`` to predict the next point. + x_min : float, optional + Minimum allowed value for the parameter ``x``. + x_max : float, optional + Maximum allowed value for the parameter ``x``. + b0 : int, optional + Number of active batches to use for the initial function + evaluations. If None, uses the model's current setting. + b_min : int, optional + Minimum number of active batches to use in a function evaluation. + b_max : int, optional + Maximum number of active batches to use in a function evaluation. + maxiter : int, optional + Maximum number of iterations to perform. + output : bool, optional + Whether or not to display output showing iteration progress. + func_kwargs : dict, optional + Keyword-based arguments to pass to the `func` function. + run_kwargs : dict, optional + Keyword arguments to pass to :meth:`openmc.Model.run` or + :meth:`openmc.lib.run`. + + Returns + ------- + SearchResult + Result object containing the estimated root (parameter value) and + evaluation history (parameters, means, standard deviations, and + batches), plus convergence status and termination reason. + + """ + import openmc.lib + + check_type('model modifier', func, Callable) + check_type('target', target, Real) + if memory < 2: + raise ValueError("memory must be ≥ 2") + func_kwargs = {} if func_kwargs is None else dict(func_kwargs) + run_kwargs = {} if run_kwargs is None else dict(run_kwargs) + run_kwargs.setdefault('output', False) + + # Create lists to store the history of evaluations + xs: list[float] = [] + fs: list[float] = [] + ss: list[float] = [] + gs: list[int] = [] + count = 0 + + # Helper function to evaluate f and store results + def eval_at(x: float, batches: int) -> tuple[float, float]: + # Modify the model with the current guess + func(x, **func_kwargs) + + # Change the number of batches and run the model + batches += self.settings.inactive + if openmc.lib.is_initialized: + openmc.lib.settings.set_batches(batches) + openmc.lib.reset() + openmc.lib.run(**run_kwargs) + sp_filepath = f'statepoint.{batches}.h5' + else: + self.settings.batches = batches + sp_filepath = self.run(**run_kwargs) + + # Extract keff and its uncertainty + with openmc.StatePoint(sp_filepath) as sp: + keff = sp.keff + + if output: + nonlocal count + count += 1 + print(f'Iteration {count}: {batches=}, {x=:.6g}, {keff=:.5f}') + + xs.append(float(x)) + fs.append(float(keff.n - target)) + ss.append(float(keff.s)) + gs.append(int(batches)) + return fs[-1], ss[-1] + + # Default b0 to current model settings if not explicitly provided + if b0 is None: + b0 = self.settings.batches - self.settings.inactive + + # Perform the search (inlined GRsecant) in a temporary directory + with TemporaryDirectory() as tmpdir: + if not openmc.lib.is_initialized: + run_kwargs.setdefault('cwd', tmpdir) + + # ---- Seed with two evaluations + f0, s0 = eval_at(x0, b0) + if abs(f0) <= k_tol and s0 <= sigma_final: + return SearchResult(x0, xs, fs, ss, gs, True, "converged") + f1, s1 = eval_at(x1, b0) + if abs(f1) <= k_tol and s1 <= sigma_final: + return SearchResult(x1, xs, fs, ss, gs, True, "converged") + + for _ in range(maxiter - 2): + # ------ Step 1: propose next x via GRsecant + m = min(memory, len(xs)) + + # Perform a curve fit on f(x) = a + bx accounting for + # uncertainties. This is equivalent to minimizing the function + # in Equation (A.14) + (a, b), _ = curve_fit( + lambda x, a, b: a + b*x, + xs[-m:], fs[-m:], sigma=ss[-m:], absolute_sigma=True + ) + x_new = float(-a / b) + + # Clamp x_new to the bounds if provided + if x_min is not None: + x_new = max(x_new, x_min) + if x_max is not None: + x_new = min(x_new, x_max) + + # ------ Step 2: choose target σ for next run (Eq. 8 + clamp) + + min_abs_f = float(np.min(np.abs(fs))) + base = q * sigma_final + ratio = min_abs_f / k_tol if k_tol > 0 else 1.0 + sig = base * (ratio ** p) + sig_target = max(sig, base) + + # ------ Step 3: choose generations to hit σ_target (Appendix C) + + # Use at least two past points for regression + if len(gs) >= 2 and np.var(np.log(gs)) > 0.0: + # Perform a curve fit based on Eq. (C.3) to solve for ln(k). + # Note that unlike in the paper, we do not leave r as an + # undetermined parameter and choose r=0.5. + (ln_k,), _ = curve_fit( + lambda ln_b, ln_k: ln_k - 0.5*ln_b, + np.log(gs[-4:]), np.log(ss[-4:]), + ) + k = float(np.exp(ln_k)) + else: + k = float(ss[-1] * math.sqrt(gs[-1])) + + b_new = (k / sig_target) ** 2 + + # Clamp and round up to integer + b_new = max(b_min, math.ceil(b_new)) + if b_max is not None: + b_new = min(b_new, b_max) + + # Evaluate at proposed x with batches determined above + f_new, s_new = eval_at(x_new, b_new) + + # Termination based on both criteria (|f| and σ) + if abs(f_new) <= k_tol and s_new <= sigma_final: + return SearchResult(x_new, xs, fs, ss, gs, True, "converged") + + return SearchResult(xs[-1], xs, fs, ss, gs, False, "maxiter") + + +@dataclass +class SearchResult: + """Result of a GRsecant keff search. + + Attributes + ---------- + root : float + Estimated parameter value where f(x) = 0 at termination. + parameters : list[float] + Parameter values (x) evaluated during the search, in order. + keffs : list[float] + Estimated keff values for each evaluation. + stdevs : list[float] + One-sigma uncertainties of keff for each evaluation. + batches : list[int] + Number of active batches used for each evaluation. + converged : bool + Whether both |f| <= k_tol and sigma <= sigma_final were met. + flag : str + Reason for termination (e.g., "converged", "maxiter"). + """ + root: float + parameters: list[float] = field(repr=False) + means: list[float] = field(repr=False) + stdevs: list[float] = field(repr=False) + batches: list[int] = field(repr=False) + converged: bool + flag: str + + @property + def function_calls(self) -> int: + """Number of function evaluations performed.""" + return len(self.parameters) + + @property + def total_batches(self) -> int: + """Total number of active batches used across all evaluations.""" + return sum(self.batches) + + diff --git a/src/settings.cpp b/src/settings.cpp index 325256cdc..13b91b0e4 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -1220,11 +1220,6 @@ extern "C" int openmc_set_n_batches( return OPENMC_E_INVALID_ARGUMENT; } - if (simulation::current_batch >= n_batches) { - set_errmsg("Number of batches must be greater than current batch."); - return OPENMC_E_INVALID_ARGUMENT; - } - if (!settings::trigger_on) { // Set n_batches and n_max_batches to same value settings::n_batches = n_batches; diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index 43bc5a8f6..eb4dc3dce 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -496,9 +496,6 @@ def test_set_n_batches(lib_run): for i in range(7): openmc.lib.next_batch() - # Setting n_batches less than current_batch should raise error - with pytest.raises(exc.InvalidArgumentError): - settings.set_batches(6) # n_batches should stay the same assert settings.get_batches() == 10 diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index 60f8b1a25..f4f94a47c 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -901,6 +901,7 @@ def test_id_map_aligned_model(): assert tr_instance == 3, f"Expected cell instance 3 at top-right corner, got {tr_instance}" assert tr_material == 5, f"Expected material ID 5 at top-right corner, got {tr_material}" + def test_setter_from_list(): mat = openmc.Material() model = openmc.Model(materials=[mat]) @@ -913,3 +914,59 @@ def test_setter_from_list(): plot = openmc.Plot() model = openmc.Model(plots=[plot]) assert isinstance(model.plots, openmc.Plots) + + +def test_keff_search(run_in_tmpdir): + """Test the Model.keff_search method""" + + # Create model of a sphere of U235 + mat = openmc.Material() + mat.set_density('g/cm3', 18.9) + mat.add_nuclide('U235', 1.0) + sphere = openmc.Sphere(r=10.0, boundary_type='vacuum') + cell = openmc.Cell(fill=mat, region=-sphere) + geometry = openmc.Geometry([cell]) + settings = openmc.Settings(particles=1000, inactive=10, batches=30) + model = openmc.Model(geometry=geometry, settings=settings) + + # Define function to modify sphere radius + def modify_radius(radius): + sphere.r = radius + + # Perform keff search + k_tol = 4e-3 + sigma_final = 2e-3 + result = model.keff_search( + func=modify_radius, + x0=6.0, + x1=9.0, + k_tol=k_tol, + sigma_final=sigma_final, + output=True, + ) + + final_keff = result.means[-1] + 1.0 # Add back target since means are (keff - target) + final_sigma = result.stdevs[-1] + + # Check for convergence and that tolerances are met + assert result.converged, "keff_search did not converge" + assert abs(final_keff - 1.0) <= k_tol, \ + f"Final keff {final_keff:.5f} not within k_tol {k_tol}" + assert final_sigma <= sigma_final, \ + f"Final uncertainty {final_sigma:.5f} exceeds sigma_final {sigma_final}" + + # Check type of result + assert isinstance(result, openmc.model.SearchResult) + + # Check that we have function evaluation history + assert len(result.parameters) >= 2 + assert len(result.means) == len(result.parameters) + assert len(result.stdevs) == len(result.parameters) + assert len(result.batches) == len(result.parameters) + + # Check that function_calls property works + assert result.function_calls == len(result.parameters) + + # Check that total_batches property works + assert result.total_batches == sum(result.batches) + assert result.total_batches > 0 From 5fc289b99d6ace24d6bcf736a77cfef4c59f6a82 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 31 Oct 2025 19:15:25 -0500 Subject: [PATCH 141/373] Automate workflow for mesh- or cell-based R2S calculations (#3508) Co-authored-by: Ethan Peterson Co-authored-by: Jonathan Shimwell --- docs/source/pythonapi/deplete.rst | 10 + docs/source/usersguide/decay_sources.rst | 205 ++++++- openmc/deplete/__init__.py | 1 + openmc/deplete/microxs.py | 113 +++- openmc/deplete/r2s.py | 680 +++++++++++++++++++++++ openmc/mesh.py | 18 +- openmc/model/model.py | 23 + openmc/utility_funcs.py | 19 + tests/unit_tests/test_r2s.py | 152 +++++ 9 files changed, 1173 insertions(+), 48 deletions(-) create mode 100644 openmc/deplete/r2s.py create mode 100644 tests/unit_tests/test_r2s.py diff --git a/docs/source/pythonapi/deplete.rst b/docs/source/pythonapi/deplete.rst index f112cf8cc..25fcd898f 100644 --- a/docs/source/pythonapi/deplete.rst +++ b/docs/source/pythonapi/deplete.rst @@ -287,6 +287,16 @@ the following abstract base classes: abc.SIIntegrator abc.DepSystemSolver +R2S Automation +-------------- + +.. autosummary:: + :toctree: generated + :nosignatures: + :template: myclass.rst + + R2SManager + D1S Functions ------------- diff --git a/docs/source/usersguide/decay_sources.rst b/docs/source/usersguide/decay_sources.rst index d5a078135..398680e74 100644 --- a/docs/source/usersguide/decay_sources.rst +++ b/docs/source/usersguide/decay_sources.rst @@ -6,42 +6,189 @@ Decay Sources Through the :ref:`depletion ` capabilities in OpenMC, it is possible to simulate radiation emitted from the decay of activated materials. -For fusion energy systems, this is commonly done using what is known as the -`rigorous 2-step `_ (R2S) method. -In this method, a neutron transport calculation is used to determine the neutron -flux and reaction rates over a cell- or mesh-based spatial discretization of the -model. Then, the neutron flux in each discrete region is used to predict the -activated material composition using a depletion solver. Finally, a photon -transport calculation with a source based on the activity and energy spectrum of -the activated materials is used to determine a desired physical response (e.g., -a dose rate) at one or more locations of interest. +For fusion energy systems, this is commonly done using either the `rigorous +2-step `_ (R2S) method or the +`direct 1-step `_ (D1S) method. +In the R2S method, a neutron transport calculation is used to determine the +neutron flux and reaction rates over a cell- or mesh-based spatial +discretization of the model. Then, the neutron flux in each discrete region is +used to predict the activated material composition using a depletion solver. +Finally, a photon transport calculation with a source based on the activity and +energy spectrum of the activated materials is used to determine a desired +physical response (e.g., a dose rate) at one or more locations of interest. +OpenMC includes automation for both the R2S and D1S methods as described in the +following sections. -Once a depletion simulation has been completed in OpenMC, the intrinsic decay -source can be determined as follows. First the activated material composition -can be determined using the :class:`openmc.deplete.Results` object. Indexing an -instance of this class with the timestep index returns a -:class:`~openmc.deplete.StepResult` object, which itself has a -:meth:`~openmc.deplete.StepResult.get_material` method. Once the activated -:class:`~openmc.Material` has been obtained, the -:meth:`~openmc.Material.get_decay_photon_energy` method will give the energy -spectrum of the decay photon source. The integral of the spectrum also indicates -the intensity of the source in units of [Bq]. Altogether, the workflow looks as -follows:: +Rigorous 2-Step (R2S) Calculations +================================== +OpenMC includes an :class:`openmc.deplete.R2SManager` class that fully automates +cell- and mesh-based R2S calculations. Before we describe this class, it is +useful to understand the basic mechanics of how an R2S calculation works. +Generally, it involves the following steps: + +1. The :meth:`openmc.deplete.get_microxs_and_flux` function is called to run a + neutron transport calculation that determines fluxes and microscopic cross + sections in each activation region. +2. The :class:`openmc.deplete.IndependentOperator` and + :class:`openmc.deplete.PredictorIntegrator` classes are used to carry out a + depletion (activation) calculation in order to determine predicted material + compositions based on a set of timesteps and source rates. +3. The activated material composition is determined using the + :class:`openmc.deplete.Results` class. Indexing an instance of this class + with the timestep index returns a :class:`~openmc.deplete.StepResult` object, + which itself has a :meth:`~openmc.deplete.StepResult.get_material` method + returning an activated material. +4. The :meth:`openmc.Material.get_decay_photon_energy` method is used to obtain + the energy spectrum of the decay photon source. The integral of the spectrum + also indicates the intensity of the source in units of [Bq]. +5. A new photon source is defined using one of OpenMC's source classes with the + energy distribution set equal to the object returned by the + :meth:`openmc.Material.get_decay_photon_energy` method. The source is then + assigned to a photon :class:`~openmc.Model`. +6. A photon transport calculation is run with ``model.run()``. + +Altogether, the workflow looks as follows:: + + # Run neutron transport calculation + fluxes, micros = openmc.deplete.get_microxs_and_flux(model, domains) + + # Run activation calculation + op = openmc.deplete.IndependentOperator(mats, fluxes, micros) + timesteps = ... + source_rates = ... + integrator = openmc.deplete.Integrator(op, timesteps, source_rates) + integrator.integrate() + + # Get decay photon source at last timestep results = openmc.deplete.Results("depletion_results.h5") - - # Get results at last timestep step = results[-1] - - # Get activated material composition for ID=1 activated_mat = step.get_material('1') - - # Determine photon source photon_energy = activated_mat.get_decay_photon_energy() + photon_source = openmc.IndependentSource( + space=..., + energy=photon_energy, + particle='photon', + strength=photon_energy.integral() + ) -By default, the :meth:`~openmc.Material.get_decay_photon_energy` method will -eliminate spectral lines with very low intensity, but this behavior can be -configured with the ``clip_tolerance`` argument. + # Run photon transport calculation + model.settings.source = photon_source + model.run() + +Note that by default, the :meth:`~openmc.Material.get_decay_photon_energy` +method will eliminate spectral lines with very low intensity, but this behavior +can be configured with the ``clip_tolerance`` argument. + +Cell-based R2S +-------------- + +In practice, users do not need to manually go through each of the steps in an R2S +calculation described above. The :class:`~openmc.deplete.R2SManager` fully +automates the execution of neutron transport, depletion, decay source +generation, and photon transport. For a cell-based R2S calculation, once you +have a :class:`~openmc.Model` that has been defined, simply create an instance +of :class:`~openmc.deplete.R2SManager` by passing the model and a list of cells +to activate:: + + r2s = openmc.deplete.R2SManager(model, [cell1, cell2, cell3]) + +Note that the ``volume`` attribute must be set for any cell that is to be +activated. The :class:`~openmc.deplete.R2SManager` class allows you to +optionally specify a separate photon model; if not given as an argument, it will +create a shallow copy of the original neutron model (available as the +``neutron_model`` attribute) and store it in the ``photon_model`` attribute. We +can use this to define tallies specific to the photon model:: + + dose_tally = openmc.Tally() + ... + r2s.photon_model.tallies = [dose_tally] + +Next, define the timesteps and source rates for the activation calculation:: + + timesteps = [(3.0, 'd'), (5.0, 'h')] + source_rates = [1e12, 0.0] + +In this case, the model is irradiated for 3 days with a source rate of +:math:`10^{12}` neutron/sec and then the source is turned off and the activated +materials are allowed to decay for 5 hours. These parameters should be passed to +the :meth:`~openmc.deplete.R2SManager.run` method to execute the full R2S +calculation. Before we can do that though, for a cell-based calculation, the one +other piece of information that is needed is bounding boxes of the activated +cells:: + + bounding_boxes = { + cell1.id: cell1.bounding_box, + cell2.id: cell2.bounding_box, + cell3.id: cell3.bounding_box + } + +Note that calling the ``bounding_box`` attribute may not work for all +constructive solid geometry regions (for example, a cell that uses a +non-axis-aligned plane). In these cases, the bounding box will need to be +specified manually. Once you have a set of bounding boxes, the R2S calculation +can be run:: + + r2s.run(timesteps, source_rates, bounding_boxes=bounding_boxes) + +If not specified otherwise, a photon transport calculation is run at each time +in the depletion schedule. That means in the case above, we would see three +photon transport calculations. To specify specific times at which photon +transport calculations should be run, pass the ``photon_time_indices`` argument. +For example, if we wanted to run a photon transport calculation only on the last +time (after the 5 hour decay), we would run:: + + r2s.run(timesteps, source_rates, bounding_boxes=bounding_boxes, + photon_time_indices=[2]) + +After an R2S calculation has been run, the :class:`~openmc.deplete.R2SManager` +instance will have a ``results`` dictionary that allows you to directly access +results from each of the steps. It will also write out all the output files into +a directory that is named "r2s_/". The ``output_dir`` argument to the +:meth:`~openmc.deplete.R2SManager.run` method enables you to override the +default output directory name if desired. + +The :meth:`~openmc.deplete.R2SManager.run` method actually runs three +lower-level methods under the hood:: + + r2s.step1_neutron_transport(...) + r2s.step2_activation(...) + r2s.step3_photon_transport(...) + +For users looking for more control over the calculation, these lower-level +methods can be used in lieu of the :meth:`openmc.deplete.R2SManager.run` method. + +Mesh-based R2S +-------------- + +Executing a mesh-based R2S calculation looks nearly identical to the cell-based +R2S workflow described above. The only difference is that instead of passing a +list of cells to the ``domains`` argument of +:class:`~openmc.deplete.R2SManager`, you need to define a mesh object and pass +that instead. This might look like the following:: + + # Define a regular Cartesian mesh + mesh = openmc.RegularMesh() + mesh.lower_left = (-50., -50., 0.) + mesh.upper_right = (50., 50., 75.) + mesh.dimension = (10, 10, 5) + + r2s = openmc.deplete.R2SManager(model, mesh) + +Executing the R2S calculation is then performed by adding photon tallies and +calling the :meth:`~openmc.deplete.R2SManager.run` method with the appropriate +timesteps and source rates. Note that in this case we do not need to define cell +volumes or bounding boxes as is required for a cell-based R2S calculation. +Instead, during the neutron transport step, OpenMC will run a raytracing +calculation to determine material volume fractions within each mesh element +using the :meth:`openmc.MeshBase.material_volumes` method. Arguments to this +method can be customized via the ``mat_vol_kwargs`` argument to the +:meth:`~openmc.deplete.R2SManager.run` method. Most often, this would involve +customizing the number of rays traced to obtain better estimates of volumes. As +an example, if we wanted to run the raytracing calculation with 10 million rays, +we would run:: + + r2s.run(timesteps, source_rates, mat_vol_kwargs={'n_samples': 10_000_000}) Direct 1-Step (D1S) Calculations ================================ diff --git a/openmc/deplete/__init__.py b/openmc/deplete/__init__.py index 8a9509e90..052e22459 100644 --- a/openmc/deplete/__init__.py +++ b/openmc/deplete/__init__.py @@ -17,6 +17,7 @@ from .stepresult import * from .results import * from .integrators import * from .transfer_rates import * +from .r2s import * from . import abc from . import cram from . import helpers diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index 4ce199f0c..e351c923d 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -8,8 +8,9 @@ from __future__ import annotations from collections.abc import Sequence import shutil from tempfile import TemporaryDirectory -from typing import Union, TypeAlias +from typing import Union, TypeAlias, Self +import h5py import pandas as pd import numpy as np @@ -20,6 +21,7 @@ from openmc.data import REACTION_MT import openmc from .chain import Chain, REACTIONS, _get_chain from .coupled_operator import _find_cross_sections, _get_nuclides_with_data +from ..utility_funcs import h5py_file_or_group import openmc.lib from openmc.mpi import comm @@ -47,6 +49,7 @@ def get_microxs_and_flux( reaction_rate_mode: str = 'direct', chain_file: PathLike | Chain | None = None, path_statepoint: PathLike | None = None, + path_input: PathLike | None = None, run_kwargs=None ) -> tuple[list[np.ndarray], list[MicroXS]]: """Generate microscopic cross sections and fluxes for multiple domains. @@ -59,7 +62,7 @@ def get_microxs_and_flux( .. versionadded:: 0.14.0 .. versionchanged:: 0.15.3 - Added `reaction_rate_mode` and `path_statepoint` arguments. + Added `reaction_rate_mode`, `path_statepoint`, `path_input` arguments. Parameters ---------- @@ -90,6 +93,10 @@ def get_microxs_and_flux( Path to write the statepoint file from the neutron transport solve to. By default, The statepoint file is written to a temporary directory and is not kept. + path_input : path-like, optional + Path to write the model XML file from the neutron transport solve to. + By default, the model XML file is written to a temporary directory and + not kept. run_kwargs : dict, optional Keyword arguments passed to :meth:`openmc.Model.run` @@ -108,7 +115,7 @@ def get_microxs_and_flux( check_value('reaction_rate_mode', reaction_rate_mode, {'direct', 'flux'}) # Save any original tallies on the model - original_tallies = model.tallies + original_tallies = list(model.tallies) # Determine what reactions and nuclides are available in chain chain = _get_chain(chain_file) @@ -178,6 +185,10 @@ def get_microxs_and_flux( shutil.move(statepoint_path, path_statepoint) statepoint_path = path_statepoint + # Export the model to path_input if provided + if path_input is not None: + model.export_to_model_xml(path_input) + with StatePoint(statepoint_path) as sp: if reaction_rate_mode == 'direct': rr_tally = sp.tallies[rr_tally.id] @@ -383,8 +394,7 @@ class MicroXS: MicroXS """ - if 'float_precision' not in kwargs: - kwargs['float_precision'] = 'round_trip' + kwargs.setdefault('float_precision', 'round_trip') df = pd.read_csv(csv_file, **kwargs) df.set_index(['nuclides', 'reactions', 'groups'], inplace=True) @@ -419,3 +429,96 @@ class MicroXS: ) df = pd.DataFrame({'xs': self.data.flatten()}, index=multi_index) df.to_csv(*args, **kwargs) + + def to_hdf5(self, group_or_filename: h5py.Group | PathLike, **kwargs): + """Export microscopic cross section data to HDF5 format + + Parameters + ---------- + group_or_filename : h5py.Group or path-like + HDF5 group or filename to write to + kwargs : dict, optional + Keyword arguments to pass to :meth:`h5py.Group.create_dataset`. + Defaults to {'compression': 'lzf'}. + + """ + kwargs.setdefault('compression', 'lzf') + + with h5py_file_or_group(group_or_filename, 'w') as group: + # Store cross section data as 3D dataset + group.create_dataset('data', data=self.data, **kwargs) + + # Store metadata as datasets using string encoding + group.create_dataset('nuclides', data=np.array(self.nuclides, dtype='S')) + group.create_dataset('reactions', data=np.array(self.reactions, dtype='S')) + + @classmethod + def from_hdf5(cls, group_or_filename: h5py.Group | PathLike) -> Self: + """Load data from an HDF5 file + + Parameters + ---------- + group_or_filename : h5py.Group or str or PathLike + HDF5 group or path to HDF5 file. If given as an h5py.Group, the + data is read from that group. If given as a string, it is assumed + to be the filename for the HDF5 file. + + Returns + ------- + MicroXS + """ + + with h5py_file_or_group(group_or_filename, 'r') as group: + # Read data from HDF5 group + data = group['data'][:] + nuclides = [nuc.decode('utf-8') for nuc in group['nuclides'][:]] + reactions = [rxn.decode('utf-8') for rxn in group['reactions'][:]] + + return cls(data, nuclides, reactions) + + +def write_microxs_hdf5( + micros: Sequence[MicroXS], + filename: PathLike, + names: Sequence[str] | None = None, + **kwargs +): + """Write multiple MicroXS objects to an HDF5 file + + Parameters + ---------- + micros : list of MicroXS + List of MicroXS objects + filename : PathLike + Output HDF5 filename + names : list of str, optional + Names for each MicroXS object. If None, uses 'domain_0', 'domain_1', + etc. + **kwargs + Additional keyword arguments passed to :meth:`h5py.Group.create_dataset` + """ + if names is None: + names = [f'domain_{i}' for i in range(len(micros))] + + # Open file once and write all domains using group interface + with h5py.File(filename, 'w') as f: + for microxs, name in zip(micros, names): + group = f.create_group(name) + microxs.to_hdf5(group, **kwargs) + + +def read_microxs_hdf5(filename: PathLike) -> dict[str, MicroXS]: + """Read multiple MicroXS objects from an HDF5 file + + Parameters + ---------- + filename : path-like + HDF5 filename + + Returns + ------- + dict + Dictionary mapping domain names to MicroXS objects + """ + with h5py.File(filename, 'r') as f: + return {name: MicroXS.from_hdf5(group) for name, group in f.items()} diff --git a/openmc/deplete/r2s.py b/openmc/deplete/r2s.py new file mode 100644 index 000000000..7b5deddc2 --- /dev/null +++ b/openmc/deplete/r2s.py @@ -0,0 +1,680 @@ +from __future__ import annotations +from collections.abc import Sequence +import copy +from datetime import datetime +import json +from pathlib import Path + +import numpy as np +import openmc +from . import IndependentOperator, PredictorIntegrator +from .microxs import get_microxs_and_flux, write_microxs_hdf5, read_microxs_hdf5 +from .results import Results +from ..checkvalue import PathLike + + +def get_activation_materials( + model: openmc.Model, mmv: openmc.MeshMaterialVolumes +) -> openmc.Materials: + """Get a list of activation materials for each mesh element/material. + + When performing a mesh-based R2S calculation, a unique material is needed + for each activation region, which is a combination of a mesh element and a + material within that mesh element. This function generates a list of such + materials, each with a unique name and volume corresponding to the mesh + element and material. + + Parameters + ---------- + model : openmc.Model + The full model containing the geometry and materials. + mmv : openmc.MeshMaterialVolumes + The mesh material volumes object containing the materials and their + volumes for each mesh element. + + Returns + ------- + openmc.Materials + A list of materials, each corresponding to a unique mesh element and + material combination. + + """ + # Get the material ID, volume, and element index for each element-material + # combination + mat_ids = mmv._materials[mmv._materials > -1] + volumes = mmv._volumes[mmv._materials > -1] + elems, _ = np.where(mmv._materials > -1) + + # Get all materials in the model + material_dict = model._get_all_materials() + + # Create a new activation material for each element-material combination + materials = openmc.Materials() + for elem, mat_id, vol in zip(elems, mat_ids, volumes): + mat = material_dict[mat_id] + new_mat = mat.clone() + new_mat.depletable = True + new_mat.name = f'Element {elem}, Material {mat_id}' + new_mat.volume = vol + materials.append(new_mat) + + return materials + + +class R2SManager: + """Manager for Rigorous 2-Step (R2S) method calculations. + + This class is responsible for managing the materials and sources needed for + mesh-based or cell-based R2S calculations. It provides methods to get + activation materials and decay photon sources based on the mesh/cells and + materials in the OpenMC model. + + This class supports the use of a different models for the neutron and photon + transport calculation. However, for cell-based calculations, it assumes that + the only changes in the model are material assignments. For mesh-based + calculations, it checks material assignments in the photon model and any + element--material combinations that don't appear in the photon model are + skipped. + + Parameters + ---------- + neutron_model : openmc.Model + The OpenMC model to use for neutron transport. + domains : openmc.MeshBase or Sequence[openmc.Cell] + The mesh or a sequence of cells that represent the spatial units over + which the R2S calculation will be performed. + photon_model : openmc.Model, optional + The OpenMC model to use for photon transport calculations. If None, a + shallow copy of the neutron_model will be created and used. + + Attributes + ---------- + domains : openmc.MeshBase or Sequence[openmc.Cell] + The mesh or a sequence of cells that represent the spatial units over + which the R2S calculation will be performed. + neutron_model : openmc.Model + The OpenMC model used for neutron transport. + photon_model : openmc.Model + The OpenMC model used for photon transport calculations. + method : {'mesh-based', 'cell-based'} + Indicates whether the R2S calculation uses mesh elements ('mesh-based') + as the spatial discetization or a list of a cells ('cell-based'). + results : dict + A dictionary that stores results from the R2S calculation. + + """ + def __init__( + self, + neutron_model: openmc.Model, + domains: openmc.MeshBase | Sequence[openmc.Cell], + photon_model: openmc.Model | None = None, + ): + self.neutron_model = neutron_model + if photon_model is None: + # Create a shallow copy of the neutron model for photon transport + self.photon_model = openmc.Model( + geometry=copy.copy(neutron_model.geometry), + materials=copy.copy(neutron_model.materials), + settings=copy.copy(neutron_model.settings), + tallies=copy.copy(neutron_model.tallies), + plots=copy.copy(neutron_model.plots), + ) + else: + self.photon_model = photon_model + if isinstance(domains, openmc.MeshBase): + self.method = 'mesh-based' + else: + self.method = 'cell-based' + self.domains = domains + self.results = {} + + def run( + self, + timesteps: Sequence[float] | Sequence[tuple[float, str]], + source_rates: float | Sequence[float], + timestep_units: str = 's', + photon_time_indices: Sequence[int] | None = None, + output_dir: PathLike | None = None, + bounding_boxes: dict[int, openmc.BoundingBox] | None = None, + chain_file: PathLike | None = None, + micro_kwargs: dict | None = None, + mat_vol_kwargs: dict | None = None, + run_kwargs: dict | None = None, + operator_kwargs: dict | None = None, + ): + """Run the R2S calculation. + + Parameters + ---------- + timesteps : Sequence[float] or Sequence[tuple[float, str]] + Sequence of timesteps. Note that values are not cumulative. The + units are specified by the `timestep_units` argument when + `timesteps` is an iterable of float. Alternatively, units can be + specified for each step by passing an iterable of (value, unit) + tuples. + source_rates : float or Sequence[float] + Source rate in [neutron/sec] for each interval in `timesteps`. + timestep_units : {'s', 'min', 'h', 'd', 'a'}, optional + Units for values specified in the `timesteps` argument when passing + float values. 's' means seconds, 'min' means minutes, 'h' means + hours, 'd' means days, and 'a' means years (Julian). + photon_time_indices : Sequence[int], optional + Sequence of time indices at which photon transport should be run; + represented as indices into the array of times formed by the + timesteps. For example, if two timesteps are specified, the array of + times would contain three entries, and [2] would indicate computing + photon results at the last time. A value of None indicates to run + photon transport for each time. + output_dir : PathLike, optional + Path to directory where R2S calculation outputs will be saved. If + not provided, a timestamped directory 'r2s_YYYY-MM-DDTHH-MM-SS' is + created. Subdirectories will be created for the neutron transport, + activation, and photon transport steps. + bounding_boxes : dict[int, openmc.BoundingBox], optional + Dictionary mapping cell IDs to bounding boxes used for spatial + source sampling in cell-based R2S calculations. Required if method + is 'cell-based'. + chain_file : PathLike, optional + Path to the depletion chain XML file to use during activation. If + not provided, the default configured chain file will be used. + micro_kwargs : dict, optional + Additional keyword arguments passed to + :func:`openmc.deplete.get_microxs_and_flux` during the neutron + transport step. + mat_vol_kwargs : dict, optional + Additional keyword arguments passed to + :meth:`openmc.MeshBase.material_volumes`. + run_kwargs : dict, optional + Additional keyword arguments passed to :meth:`openmc.Model.run` + during the neutron and photon transport step. By default, output is + disabled. + operator_kwargs : dict, optional + Additional keyword arguments passed to + :class:`openmc.deplete.IndependentOperator`. + + Returns + ------- + Path + Path to the output directory containing all calculation results + """ + + if output_dir is None: + stamp = datetime.now().strftime('%Y-%m-%dT%H-%M-%S') + output_dir = Path(f'r2s_{stamp}') + + # Set run_kwargs for the neutron transport step + if micro_kwargs is None: + micro_kwargs = {} + if run_kwargs is None: + run_kwargs = {} + if operator_kwargs is None: + operator_kwargs = {} + run_kwargs.setdefault('output', False) + micro_kwargs.setdefault('run_kwargs', run_kwargs) + # If a chain file is provided, prefer it for steps 1 and 2 + if chain_file is not None: + micro_kwargs.setdefault('chain_file', chain_file) + operator_kwargs.setdefault('chain_file', chain_file) + + self.step1_neutron_transport( + output_dir / 'neutron_transport', mat_vol_kwargs, micro_kwargs + ) + self.step2_activation( + timesteps, source_rates, timestep_units, output_dir / 'activation', + operator_kwargs=operator_kwargs + ) + self.step3_photon_transport( + photon_time_indices, bounding_boxes, output_dir / 'photon_transport', + mat_vol_kwargs=mat_vol_kwargs, run_kwargs=run_kwargs + ) + + return output_dir + + def step1_neutron_transport( + self, + output_dir: PathLike = "neutron_transport", + mat_vol_kwargs: dict | None = None, + micro_kwargs: dict | None = None + ): + """Run the neutron transport step. + + This step computes the material volume fractions on the mesh, creates a + mesh-material filter, and retrieves the fluxes and microscopic cross + sections for each mesh/material combination. This step will populate the + 'fluxes' and 'micros' keys in the results dictionary. For a mesh-based + calculation, it will also populate the 'mesh_material_volumes' key. + + Parameters + ---------- + output_dir : PathLike, optional + The directory where the results will be saved. + mat_vol_kwargs : dict, optional + Additional keyword arguments based to + :meth:`openmc.MeshBase.material_volumes`. + micro_kwargs : dict, optional + Additional keyword arguments passed to + :func:`openmc.deplete.get_microxs_and_flux`. + + """ + + output_dir = Path(output_dir) + output_dir.mkdir(parents=True, exist_ok=True) + + if self.method == 'mesh-based': + # Compute material volume fractions on the mesh + if mat_vol_kwargs is None: + mat_vol_kwargs = {} + self.results['mesh_material_volumes'] = mmv = \ + self.domains.material_volumes(self.neutron_model, **mat_vol_kwargs) + + # Save results to file + mmv.save(output_dir / 'mesh_material_volumes.npz') + + # Create mesh-material filter based on what combos were found + domains = openmc.MeshMaterialFilter.from_volumes(self.domains, mmv) + else: + domains: Sequence[openmc.Cell] = self.domains + + # Check to make sure that each cell is filled with a material and + # that the volume has been set + + # TODO: If volumes are not set, run volume calculation for cells + for cell in domains: + if cell.fill is None: + raise ValueError( + f"Cell {cell.id} is not filled with a materials. " + "Please set the fill material for each cell before " + "running the R2S calculation." + ) + if cell.volume is None: + raise ValueError( + f"Cell {cell.id} does not have a volume set. " + "Please set the volume for each cell before running " + "the R2S calculation." + ) + + # Set default keyword arguments for microxs and flux calculation + if micro_kwargs is None: + micro_kwargs = {} + micro_kwargs.setdefault('path_statepoint', output_dir / 'statepoint.h5') + micro_kwargs.setdefault('path_input', output_dir / 'model.xml') + + # Run neutron transport and get fluxes and micros + self.results['fluxes'], self.results['micros'] = get_microxs_and_flux( + self.neutron_model, domains, **micro_kwargs) + + # Save flux and micros to file + np.save(output_dir / 'fluxes.npy', self.results['fluxes']) + write_microxs_hdf5(self.results['micros'], output_dir / 'micros.h5') + + def step2_activation( + self, + timesteps: Sequence[float] | Sequence[tuple[float, str]], + source_rates: float | Sequence[float], + timestep_units: str = 's', + output_dir: PathLike = 'activation', + operator_kwargs: dict | None = None, + ): + """Run the activation step. + + This step creates a unique copy of each activation material based on the + mesh elements or cells, then solves the depletion equations for each + material using the fluxes and microscopic cross sections obtained in the + neutron transport step. This step will populate the 'depletion_results' + and 'activation_materials' keys in the results dictionary. + + Parameters + ---------- + timesteps : Sequence[float] or Sequence[tuple[float, str]] + Sequence of timesteps. Note that values are not cumulative. The + units are specified by the `timestep_units` argument when + `timesteps` is an iterable of float. Alternatively, units can be + specified for each step by passing an iterable of (value, unit) + tuples. + source_rates : float | Sequence[float] + Source rate in [neutron/sec] for each interval in `timesteps`. + timestep_units : {'s', 'min', 'h', 'd', 'a'}, optional + Units for values specified in the `timesteps` argument when passing + float values. 's' means seconds, 'min' means minutes, 'h' means + hours, 'd' means days, and 'a' means years (Julian). + output_dir : PathLike, optional + Path to directory where activation calculation outputs will be + saved. + operator_kwargs : dict, optional + Additional keyword arguments passed to + :class:`openmc.deplete.IndependentOperator`. + """ + + if self.method == 'mesh-based': + # Get unique material for each (mesh, material) combination + mmv = self.results['mesh_material_volumes'] + self.results['activation_materials'] = get_activation_materials(self.neutron_model, mmv) + else: + # Create unique material for each cell + activation_mats = openmc.Materials() + for cell in self.domains: + mat = cell.fill.clone() + mat.name = f'Cell {cell.id}' + mat.depletable = True + mat.volume = cell.volume + activation_mats.append(mat) + self.results['activation_materials'] = activation_mats + + # Save activation materials to file + output_dir = Path(output_dir) + output_dir.mkdir(parents=True, exist_ok=True) + self.results['activation_materials'].export_to_xml( + output_dir / 'materials.xml') + + # Create depletion operator for the activation materials + if operator_kwargs is None: + operator_kwargs = {} + operator_kwargs.setdefault('normalization_mode', 'source-rate') + op = IndependentOperator( + self.results['activation_materials'], + self.results['fluxes'], + self.results['micros'], + **operator_kwargs + ) + + # Create time integrator and solve depletion equations + integrator = PredictorIntegrator( + op, timesteps, source_rates=source_rates, timestep_units=timestep_units + ) + output_path = output_dir / 'depletion_results.h5' + integrator.integrate(final_step=False, path=output_path) + + # Get depletion results + self.results['depletion_results'] = Results(output_path) + + def step3_photon_transport( + self, + time_indices: Sequence[int] | None = None, + bounding_boxes: dict[int, openmc.BoundingBox] | None = None, + output_dir: PathLike = 'photon_transport', + mat_vol_kwargs: dict | None = None, + run_kwargs: dict | None = None, + ): + """Run the photon transport step. + + This step performs photon transport calculations using decay photon + sources created from the activated materials. For each specified time, + it creates appropriate photon sources and runs a transport calculation. + In mesh-based mode, the sources are created using the mesh material + volumes, while in cell-based mode, they are created using bounding boxes + for each cell. This step will populate the 'photon_tallies' key in the + results dictionary. + + Parameters + ---------- + time_indices : Sequence[int], optional + Sequence of time indices at which photon transport should be run; + represented as indices into the array of times formed by the + timesteps. For example, if two timesteps are specified, the array of + times would contain three entries, and [2] would indicate computing + photon results at the last time. A value of None indicates to run + photon transport for each time. + bounding_boxes : dict[int, openmc.BoundingBox], optional + Dictionary mapping cell IDs to bounding boxes used for spatial + source sampling in cell-based R2S calculations. Required if method + is 'cell-based'. + output_dir : PathLike, optional + Path to directory where photon transport outputs will be saved. + mat_vol_kwargs : dict, optional + Additional keyword arguments passed to + :meth:`openmc.MeshBase.material_volumes`. + run_kwargs : dict, optional + Additional keyword arguments passed to :meth:`openmc.Model.run` + during the photon transport step. By default, output is disabled. + """ + + # TODO: Automatically determine bounding box for each cell + if bounding_boxes is None and self.method == 'cell-based': + raise ValueError("bounding_boxes must be provided for cell-based " + "R2S calculations.") + + # Set default run arguments if not provided + if run_kwargs is None: + run_kwargs = {} + run_kwargs.setdefault('output', False) + + # Write out JSON file with tally IDs that can be used for loading + # results + output_dir = Path(output_dir) + output_dir.mkdir(parents=True, exist_ok=True) + + # Get default time indices if not provided + if time_indices is None: + n_steps = len(self.results['depletion_results']) + time_indices = list(range(n_steps)) + + # Check whether the photon model is different + neutron_univ = self.neutron_model.geometry.root_universe + photon_univ = self.photon_model.geometry.root_universe + different_photon_model = (neutron_univ != photon_univ) + + # For mesh-based calculations, compute material volume fractions for the + # photon model if it is different from the neutron model to account for + # potential material changes + if self.method == 'mesh-based' and different_photon_model: + self.results['mesh_material_volumes_photon'] = photon_mmv = \ + self.domains.material_volumes(self.photon_model, **mat_vol_kwargs) + + # Save photon MMV results to file + photon_mmv.save(output_dir / 'mesh_material_volumes.npz') + + tally_ids = [tally.id for tally in self.photon_model.tallies] + with open(output_dir / 'tally_ids.json', 'w') as f: + json.dump(tally_ids, f) + + self.results['photon_tallies'] = {} + + # Get dictionary of cells in the photon model + if different_photon_model: + photon_cells = self.photon_model.geometry.get_all_cells() + + for time_index in time_indices: + # Create decay photon source + if self.method == 'mesh-based': + self.photon_model.settings.source = \ + self.get_decay_photon_source_mesh(time_index) + else: + sources = [] + results = self.results['depletion_results'] + for cell, original_mat in zip(self.domains, self.results['activation_materials']): + # Skip if the cell is not in the photon model or the + # material has changed + if different_photon_model: + if cell.id not in photon_cells or \ + cell.fill.id != photon_cells[cell.id].fill.id: + continue + + # Get bounding box for the cell + bounding_box = bounding_boxes[cell.id] + + # Get activated material composition + activated_mat = results[time_index].get_material(str(original_mat.id)) + + # Create decay photon source source + space = openmc.stats.Box(*bounding_box) + energy = activated_mat.get_decay_photon_energy() + strength = energy.integral() if energy is not None else 0.0 + source = openmc.IndependentSource( + space=space, + energy=energy, + particle='photon', + strength=strength, + constraints={'domains': [cell]} + ) + sources.append(source) + self.photon_model.settings.source = sources + + # Convert time_index (which may be negative) to a normal index + if time_index < 0: + time_index = len(self.results['depletion_results']) + time_index + + # Run photon transport calculation + run_kwargs['cwd'] = Path(output_dir) / f'time_{time_index}' + statepoint_path = self.photon_model.run(**run_kwargs) + + # Store tally results + with openmc.StatePoint(statepoint_path) as sp: + self.results['photon_tallies'][time_index] = [ + sp.tallies[tally.id] for tally in self.photon_model.tallies + ] + + def get_decay_photon_source_mesh( + self, + time_index: int = -1 + ) -> list[openmc.MeshSource]: + """Create decay photon source for a mesh-based calculation. + + This function creates N :class:`MeshSource` objects where N is the + maximum number of unique materials that appears in a single mesh + element. For each mesh element-material combination, and + IndependentSource instance is created with a spatial constraint limited + the sampled decay photons to the correct region. + + When the photon transport model is different from the neutron model, the + photon MeshMaterialVolumes is used to determine whether an (element, + material) combination exists in the photon model. + + Parameters + ---------- + time_index : int, optional + Time index for the decay photon source. Default is -1 (last time). + + Returns + ------- + list of openmc.MeshSource + A list of MeshSource objects, each containing IndependentSource + instances for the decay photons in the corresponding mesh element. + + """ + mat_dict = self.neutron_model._get_all_materials() + + # Some MeshSource objects will have empty positions; create a "null source" + # that is used for this case + null_source = openmc.IndependentSource(particle='photon', strength=0.0) + + # List to hold sources for each MeshSource (length = N) + source_lists = [] + + # Index in the overall list of activated materials + index_mat = 0 + + # Get various results from previous steps + mat_vols = self.results['mesh_material_volumes'] + materials = self.results['activation_materials'] + results = self.results['depletion_results'] + photon_mat_vols = self.results.get('mesh_material_volumes_photon') + + # Total number of mesh elements + n_elements = mat_vols.num_elements + + for index_elem in range(n_elements): + # Determine which materials exist in the photon model for this element + if photon_mat_vols is not None: + photon_materials = { + mat_id + for mat_id, _ in photon_mat_vols.by_element(index_elem) + if mat_id is not None + } + + for j, (mat_id, _) in enumerate(mat_vols.by_element(index_elem)): + # Skip void volume + if mat_id is None: + continue + + # Skip if this material doesn't exist in photon model + if photon_mat_vols is not None and mat_id not in photon_materials: + index_mat += 1 + continue + + # Check whether a new MeshSource object is needed + if j >= len(source_lists): + source_lists.append([null_source]*n_elements) + + # Get activated material composition + original_mat = materials[index_mat] + activated_mat = results[time_index].get_material(str(original_mat.id)) + + # Create decay photon source source + energy = activated_mat.get_decay_photon_energy() + if energy is not None: + strength = energy.integral() + source_lists[j][index_elem] = openmc.IndependentSource( + energy=energy, + particle='photon', + strength=strength, + constraints={'domains': [mat_dict[mat_id]]} + ) + + # Increment index of activated material + index_mat += 1 + + # Return list of mesh sources + return [openmc.MeshSource(self.domains, sources) for sources in source_lists] + + def load_results(self, path: PathLike): + """Load results from a previous R2S calculation. + + Parameters + ---------- + path : PathLike + Path to the directory containing the R2S calculation results. + + """ + path = Path(path) + + # Load neutron transport results + neutron_dir = path / 'neutron_transport' + if self.method == 'mesh-based': + mmv_file = neutron_dir / 'mesh_material_volumes.npz' + if mmv_file.exists(): + self.results['mesh_material_volumes'] = \ + openmc.MeshMaterialVolumes.from_npz(mmv_file) + fluxes_file = neutron_dir / 'fluxes.npy' + if fluxes_file.exists(): + self.results['fluxes'] = list(np.load(fluxes_file, allow_pickle=True)) + micros_dict = read_microxs_hdf5(neutron_dir / 'micros.h5') + self.results['micros'] = [ + micros_dict[f'domain_{i}'] for i in range(len(micros_dict)) + ] + + # Load activation results + activation_dir = path / 'activation' + activation_results = activation_dir / 'depletion_results.h5' + if activation_results.exists(): + self.results['depletion_results'] = Results(activation_results) + activation_mats_file = activation_dir / 'materials.xml' + if activation_mats_file.exists(): + self.results['activation_materials'] = \ + openmc.Materials.from_xml(activation_mats_file) + + # Load photon transport results + photon_dir = path / 'photon_transport' + + # Load photon mesh material volumes if they exist (for mesh-based calculations) + if self.method == 'mesh-based': + photon_mmv_file = photon_dir / 'mesh_material_volumes.npz' + if photon_mmv_file.exists(): + self.results['mesh_material_volumes_photon'] = \ + openmc.MeshMaterialVolumes.from_npz(photon_mmv_file) + + # Load tally IDs from JSON file + tally_ids_path = photon_dir / 'tally_ids.json' + if tally_ids_path.exists(): + with tally_ids_path.open('r') as f: + tally_ids = json.load(f) + self.results['photon_tallies'] = {} + + # For each photon transport calc, load the statepoint and get the + # tally results based on tally_ids + for time_dir in photon_dir.glob('time_*'): + time_index = int(time_dir.name.split('_')[1]) + for sp_path in time_dir.glob('statepoint.*.h5'): + with openmc.StatePoint(sp_path) as sp: + self.results['photon_tallies'][time_index] = [ + sp.tallies[tally_id] for tally_id in tally_ids + ] diff --git a/openmc/mesh.py b/openmc/mesh.py index 9601207e9..3d93d87a1 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -325,20 +325,10 @@ class MeshBase(IDManagerMixin, ABC): vols = material_volumes mat_volume_by_element = [vols.by_element(i) for i in range(vols.num_elements)] + # Get dictionary of all materials + materials = model._get_all_materials() + # Create homogenized material for each element - materials = model.geometry.get_all_materials() - - # Account for materials in DAGMC universes - # TODO: This should really get incorporated in lower-level calls to - # get_all_materials, but right now it requires information from the - # Model object - for cell in model.geometry.get_all_cells().values(): - if isinstance(cell.fill, openmc.DAGMCUniverse): - names = cell.fill.material_names - materials.update({ - mat.id: mat for mat in model.materials if mat.name in names - }) - homogenized_materials = [] for mat_volume_list in mat_volume_by_element: material_ids, volumes = [list(x) for x in zip(*mat_volume_list)] @@ -410,7 +400,7 @@ class MeshBase(IDManagerMixin, ABC): # In order to get mesh into model, we temporarily replace the # tallies with a single mesh tally using the current mesh - original_tallies = model.tallies + original_tallies = list(model.tallies) new_tally = openmc.Tally() new_tally.filters = [openmc.MeshFilter(self)] new_tally.scores = ['flux'] diff --git a/openmc/model/model.py b/openmc/model/model.py index 7963751d5..64294c23c 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -212,6 +212,29 @@ class Model: result[mat.name].add(mat) return result + # TODO: This should really get incorporated in lower-level calls to + # get_all_materials, but right now it requires information from the Model object + def _get_all_materials(self) -> dict[int, openmc.Material]: + """Get all materials including those in DAGMC universes + + Returns + ------- + dict + Dictionary mapping material ID to material instances + """ + # Get all materials from the Geometry object + materials = self.geometry.get_all_materials() + + # Account for materials in DAGMC universes + for cell in self.geometry.get_all_cells().values(): + if isinstance(cell.fill, openmc.DAGMCUniverse): + names = cell.fill.material_names + materials.update({ + mat.id: mat for mat in self.materials if mat.name in names + }) + + return materials + def add_kinetics_parameters_tallies(self, num_groups: int | None = None): """Add tallies for calculating kinetics parameters using the IFP method. diff --git a/openmc/utility_funcs.py b/openmc/utility_funcs.py index da9f73b16..935a58985 100644 --- a/openmc/utility_funcs.py +++ b/openmc/utility_funcs.py @@ -3,6 +3,8 @@ import os from pathlib import Path from tempfile import TemporaryDirectory +import h5py + import openmc from .checkvalue import PathLike @@ -57,3 +59,20 @@ def input_path(filename: PathLike) -> Path: return Path(filename).resolve() else: return Path(filename) + + +@contextmanager +def h5py_file_or_group(group_or_filename: PathLike | h5py.Group, *args, **kwargs): + """Context manager for opening an HDF5 file or using an existing group + + Parameters + ---------- + group_or_filename : path-like or h5py.Group + Path to HDF5 file, or group from an existing HDF5 file + + """ + if isinstance(group_or_filename, h5py.Group): + yield group_or_filename + else: + with h5py.File(group_or_filename, *args, **kwargs) as f: + yield f diff --git a/tests/unit_tests/test_r2s.py b/tests/unit_tests/test_r2s.py new file mode 100644 index 000000000..a94f85c8c --- /dev/null +++ b/tests/unit_tests/test_r2s.py @@ -0,0 +1,152 @@ +from pathlib import Path + +import pytest +import openmc +from openmc.deplete import Chain, R2SManager + + +@pytest.fixture +def simple_model_and_mesh(tmp_path): + # Define two materials: water and Ni + h2o = openmc.Material() + h2o.add_nuclide("H1", 2.0) + h2o.add_nuclide("O16", 1.0) + h2o.set_density("g/cm3", 1.0) + nickel = openmc.Material() + nickel.add_element("Ni", 1.0) + nickel.set_density("g/cm3", 4.0) + + # Geometry: two half-spaces split by x=0 plane + left = openmc.XPlane(0.0) + x_min = openmc.XPlane(-10.0, boundary_type='vacuum') + x_max = openmc.XPlane(10.0, boundary_type='vacuum') + y_min = openmc.YPlane(-10.0, boundary_type='vacuum') + y_max = openmc.YPlane(10.0, boundary_type='vacuum') + z_min = openmc.ZPlane(-10.0, boundary_type='vacuum') + z_max = openmc.ZPlane(10.0, boundary_type='vacuum') + + c1 = openmc.Cell(fill=h2o, region=+x_min & -left & +y_min & -y_max & +z_min & -z_max) + c2 = openmc.Cell(fill=nickel, region=+left & -x_max & +y_min & -y_max & +z_min & -z_max) + c1.volume = 4000.0 + c2.volume = 4000.0 + geometry = openmc.Geometry([c1, c2]) + + # Simple settings with a point source + settings = openmc.Settings() + settings.batches = 10 + settings.particles = 1000 + settings.run_mode = 'fixed source' + settings.source = openmc.IndependentSource() + model = openmc.Model(geometry, settings=settings) + + mesh = openmc.RegularMesh() + mesh.lower_left = (-10.0, -10.0, -10.0) + mesh.upper_right = (10.0, 10.0, 10.0) + mesh.dimension = (1, 1, 1) + return model, (c1, c2), mesh + + +def test_r2s_mesh_expected_output(simple_model_and_mesh, tmp_path): + model, (c1, c2), mesh = simple_model_and_mesh + + # Use mesh-based domains + r2s = R2SManager(model, mesh) + + # Use custom reduced chain file for Ni + chain = Chain.from_xml(Path(__file__).parents[1] / "chain_ni.xml") + + # Run R2S calculation + outdir = r2s.run( + timesteps=[(1.0, 'd')], + source_rates=[1.0], + photon_time_indices=[1], + output_dir=tmp_path, + chain_file=chain, + ) + + # Check directories and files exist + nt = Path(outdir) / 'neutron_transport' + assert (nt / 'fluxes.npy').exists() + assert (nt / 'micros.h5').exists() + assert (nt / 'mesh_material_volumes.npz').exists() + act = Path(outdir) / 'activation' + assert (act / 'depletion_results.h5').exists() + pt = Path(outdir) / 'photon_transport' + assert (pt / 'tally_ids.json').exists() + assert (pt / 'time_1' / 'statepoint.10.h5').exists() + + # Basic results structure checks + assert len(r2s.results['fluxes']) == 2 + assert len(r2s.results['micros']) == 2 + assert len(r2s.results['mesh_material_volumes']) == 2 + assert len(r2s.results['activation_materials']) == 2 + assert len(r2s.results['depletion_results']) == 2 + + # Check activation materials + amats = r2s.results['activation_materials'] + assert all(m.depletable for m in amats) + # Volumes preserved + assert {m.volume for m in amats} == {c1.volume, c2.volume} + + # Check loading results + r2s_loaded = R2SManager(model, mesh) + r2s_loaded.load_results(outdir) + assert len(r2s_loaded.results['fluxes']) == 2 + assert len(r2s_loaded.results['micros']) == 2 + assert len(r2s_loaded.results['mesh_material_volumes']) == 2 + assert len(r2s_loaded.results['activation_materials']) == 2 + assert len(r2s_loaded.results['depletion_results']) == 2 + + +def test_r2s_cell_expected_output(simple_model_and_mesh, tmp_path): + model, (c1, c2), _ = simple_model_and_mesh + + # Use cell-based domains + r2s = R2SManager(model, [c1, c2]) + + # Use custom reduced chain file for Ni + chain = Chain.from_xml(Path(__file__).parents[1] / "chain_ni.xml") + + # Run R2S calculation + bounding_boxes = {c1.id: c1.bounding_box, c2.id: c2.bounding_box} + outdir = r2s.run( + timesteps=[(1.0, 'd')], + source_rates=[1.0], + photon_time_indices=[1], + output_dir=tmp_path, + bounding_boxes=bounding_boxes, + chain_file=chain + ) + + # Check directories and files exist + nt = Path(outdir) / 'neutron_transport' + assert (nt / 'fluxes.npy').exists() + assert (nt / 'micros.h5').exists() + act = Path(outdir) / 'activation' + assert (act / 'depletion_results.h5').exists() + pt = Path(outdir) / 'photon_transport' + assert (pt / 'tally_ids.json').exists() + assert (pt / 'time_1' / 'statepoint.10.h5').exists() + + # Basic results structure checks + assert len(r2s.results['fluxes']) == 2 + assert len(r2s.results['micros']) == 2 + assert len(r2s.results['activation_materials']) == 2 + assert len(r2s.results['depletion_results']) == 2 + + # Check activation materials + amats = r2s.results['activation_materials'] + assert all(m.depletable for m in amats) + # Names include cell IDs + assert any(f"Cell {c1.id}" in m.name for m in amats) + assert any(f"Cell {c2.id}" in m.name for m in amats) + # Volumes preserved + assert {m.volume for m in amats} == {c1.volume, c2.volume} + + # Check loading results + r2s_loaded = R2SManager(model, [c1, c2]) + r2s_loaded.load_results(outdir) + assert len(r2s_loaded.results['fluxes']) == 2 + assert len(r2s_loaded.results['micros']) == 2 + assert len(r2s_loaded.results['activation_materials']) == 2 + assert len(r2s_loaded.results['depletion_results']) == 2 From fd964bc9b04dcf2090b212b8307551b32fea810b Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Mon, 3 Nov 2025 09:42:59 +0200 Subject: [PATCH 142/373] Enable specifying reference direction for azimuthal angle in PolarAzimuthal distribution (#3582) Co-authored-by: shimwell --- include/openmc/distribution_multi.h | 2 ++ openmc/stats/multivariate.py | 25 +++++++++++++++- src/distribution_multi.cpp | 15 +++++++++- tests/regression_tests/source/inputs_true.dat | 2 +- .../regression_tests/source/results_true.dat | 2 +- tests/unit_tests/test_stats.py | 30 +++++++++++++++++++ 6 files changed, 72 insertions(+), 4 deletions(-) diff --git a/include/openmc/distribution_multi.h b/include/openmc/distribution_multi.h index 9e84d03d5..75126593f 100644 --- a/include/openmc/distribution_multi.h +++ b/include/openmc/distribution_multi.h @@ -51,6 +51,8 @@ public: Distribution* phi() const { return phi_.get(); } private: + Direction v_ref_ {1.0, 0.0, 0.0}; //!< reference direction + Direction w_ref_; UPtrDist mu_; //!< Distribution of polar angle UPtrDist phi_; //!< Distribution of azimuthal angle }; diff --git a/openmc/stats/multivariate.py b/openmc/stats/multivariate.py index 222d2d18a..1ce998758 100644 --- a/openmc/stats/multivariate.py +++ b/openmc/stats/multivariate.py @@ -79,6 +79,9 @@ class PolarAzimuthal(UnitSphere): reference_uvw : Iterable of float Direction from which polar angle is measured. Defaults to the positive z-direction. + reference_vwu : Iterable of float + Direction from which azimuthal angle is measured. Defaults to the positive + x-direction. Attributes ---------- @@ -89,8 +92,9 @@ class PolarAzimuthal(UnitSphere): """ - def __init__(self, mu=None, phi=None, reference_uvw=(0., 0., 1.)): + def __init__(self, mu=None, phi=None, reference_uvw=(0., 0., 1.), reference_vwu=(1., 0., 0.)): super().__init__(reference_uvw) + self.reference_vwu = reference_vwu if mu is not None: self.mu = mu else: @@ -100,6 +104,20 @@ class PolarAzimuthal(UnitSphere): self.phi = phi else: self.phi = Uniform(0., 2*pi) + + @property + def reference_vwu(self): + return self._reference_vwu + + @reference_vwu.setter + def reference_vwu(self, vwu): + cv.check_type('reference v direction', vwu, Iterable, Real) + vwu = np.asarray(vwu) + uvw = self.reference_uvw + cv.check_greater_than('reference v direction must not be parallel to reference u direction', np.linalg.norm(np.cross(vwu,uvw)), 1e-6*np.linalg.norm(vwu)) + vwu -= vwu.dot(uvw)*uvw + cv.check_less_than('reference v direction must be orthogonal to reference u direction', np.abs(vwu.dot(uvw)), 1e-6) + self._reference_vwu = vwu/np.linalg.norm(vwu) @property def mu(self): @@ -132,6 +150,8 @@ class PolarAzimuthal(UnitSphere): element.set("type", "mu-phi") if self.reference_uvw is not None: element.set("reference_uvw", ' '.join(map(str, self.reference_uvw))) + if self.reference_vwu is not None: + element.set("reference_vwu", ' '.join(map(str, self.reference_vwu))) element.append(self.mu.to_xml_element('mu')) element.append(self.phi.to_xml_element('phi')) return element @@ -155,6 +175,9 @@ class PolarAzimuthal(UnitSphere): uvw = get_elem_list(elem, "reference_uvw", float) if uvw is not None: mu_phi.reference_uvw = uvw + vwu = get_elem_list(elem, "reference_vwu", float) + if vwu is not None: + mu_phi.reference_vwu = vwu mu_phi.mu = Univariate.from_xml_element(elem.find('mu')) mu_phi.phi = Univariate.from_xml_element(elem.find('phi')) return mu_phi diff --git a/src/distribution_multi.cpp b/src/distribution_multi.cpp index b7b3efe52..cdb33adc2 100644 --- a/src/distribution_multi.cpp +++ b/src/distribution_multi.cpp @@ -58,6 +58,15 @@ PolarAzimuthal::PolarAzimuthal(Direction u, UPtrDist mu, UPtrDist phi) PolarAzimuthal::PolarAzimuthal(pugi::xml_node node) : UnitSphereDistribution {node} { + // Read reference directional unit vector + if (check_for_node(node, "reference_vwu")) { + auto v_ref = get_node_array(node, "reference_vwu"); + if (v_ref.size() != 3) + fatal_error("Angular distribution reference v direction must have " + "three parameters specified."); + v_ref_ = Direction(v_ref.data()); + } + w_ref_ = u_ref_.cross(v_ref_); if (check_for_node(node, "mu")) { pugi::xml_node node_dist = node.child("mu"); mu_ = distribution_from_xml(node_dist); @@ -79,11 +88,15 @@ Direction PolarAzimuthal::sample(uint64_t* seed) const double mu = mu_->sample(seed); if (mu == 1.0) return u_ref_; + if (mu == -1.0) + return -u_ref_; // Sample azimuthal angle double phi = phi_->sample(seed); - return rotate_angle(u_ref_, mu, &phi, seed); + double f = std::sqrt(1 - mu * mu); + + return mu * u_ref_ + f * std::cos(phi) * v_ref_ + f * std::sin(phi) * w_ref_; } //============================================================================== diff --git a/tests/regression_tests/source/inputs_true.dat b/tests/regression_tests/source/inputs_true.dat index 9f10b79d6..0c3764ba6 100644 --- a/tests/regression_tests/source/inputs_true.dat +++ b/tests/regression_tests/source/inputs_true.dat @@ -25,7 +25,7 @@ -2.0 0.0 2.0 0.2 0.3 0.2 - + -1.0 0.0 1.0 0.5 0.25 0.25 diff --git a/tests/regression_tests/source/results_true.dat b/tests/regression_tests/source/results_true.dat index 951075bbb..7d03c696d 100644 --- a/tests/regression_tests/source/results_true.dat +++ b/tests/regression_tests/source/results_true.dat @@ -1,2 +1,2 @@ k-combined: -3.034717E-01 2.799386E-03 +3.080655E-01 4.837707E-03 diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index abf143f12..998d4b984 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -516,3 +516,33 @@ def test_combine_distributions(): # uncertainty of the expected value samples = combined.sample(10_000) assert_sample_mean(samples, 0.25) + +def test_reference_vwu_projection(): + """When a non-orthogonal vector is provided, the setter should project out + any component along reference_uvw so the stored vector is orthogonal. + """ + pa = openmc.stats.PolarAzimuthal() # default reference_uvw == (0, 0, 1) + + # Provide a vector that is not orthogonal to (0,0,1) + pa.reference_vwu = (2.0, 0.5, 0.3) + + reference_v = np.asarray(pa.reference_vwu) + reference_u = np.asarray(pa.reference_uvw) + + # reference_v should be orthogonal to reference_u + assert abs(np.dot(reference_v, reference_u)) < 1e-6 + + +def test_reference_vwu_normalization(): + """When a non-normalized vector is provided, the setter should normalize + the projected vector to unit length. + """ + pa = openmc.stats.PolarAzimuthal() # default reference_uvw == (0, 0, 1) + + # Provide a vector that is neither orthogonal to (0,0,1) nor unit-length + pa.reference_vwu = (2.0, 0.5, 0.3) + + reference_v = np.asarray(pa.reference_vwu) + + # reference_v should be unit length + assert np.isclose(np.linalg.norm(reference_v), 1.0, atol=1e-12) From 2d8e006c3de9c8fbc0b010357ebf5a870909c8bc Mon Sep 17 00:00:00 2001 From: Perry <100789850+yrrepy@users.noreply.github.com> Date: Mon, 3 Nov 2025 09:10:30 -0800 Subject: [PATCH 143/373] Enable nuclide filters with get_decay_photon_energy (#3614) Co-authored-by: Paul Romano --- openmc/material.py | 34 +++++++++++++++++++++++++--------- 1 file changed, 25 insertions(+), 9 deletions(-) diff --git a/openmc/material.py b/openmc/material.py index c7b954b66..1609da05a 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -290,11 +290,13 @@ class Material(IDManagerMixin): return self.get_decay_photon_energy(0.0) def get_decay_photon_energy( - self, - clip_tolerance: float = 1e-6, - units: str = 'Bq', - volume: float | None = None - ) -> Univariate | None: + self, + clip_tolerance: float = 1e-6, + units: str = 'Bq', + volume: float | None = None, + exclude_nuclides: list[str] | None = None, + include_nuclides: list[str] | None = None + ) -> Univariate | None: r"""Return energy distribution of decay photons from unstable nuclides. .. versionadded:: 0.14.0 @@ -302,22 +304,31 @@ class Material(IDManagerMixin): Parameters ---------- clip_tolerance : float - Maximum fraction of :math:`\sum_i x_i p_i` for discrete - distributions that will be discarded. + Maximum fraction of :math:`\sum_i x_i p_i` for discrete distributions + that will be discarded. units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3'} Specifies the units on the integral of the distribution. volume : float, optional Volume of the material. If not passed, defaults to using the :attr:`Material.volume` attribute. + exclude_nuclides : list of str, optional + Nuclides to exclude from the photon source calculation. + include_nuclides : list of str, optional + Nuclides to include in the photon source calculation. If specified, + only these nuclides are used. Returns ------- Univariate or None - Decay photon energy distribution. The integral of this distribution - is the total intensity of the photon source in the requested units. + Decay photon energy distribution. The integral of this distribution is + the total intensity of the photon source in the requested units. """ cv.check_value('units', units, {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3'}) + + if exclude_nuclides is not None and include_nuclides is not None: + raise ValueError("Cannot specify both exclude_nuclides and include_nuclides") + if units == 'Bq': multiplier = volume if volume is not None else self.volume if multiplier is None: @@ -332,6 +343,11 @@ class Material(IDManagerMixin): dists = [] probs = [] for nuc, atoms_per_bcm in self.get_nuclide_atom_densities().items(): + if exclude_nuclides is not None and nuc in exclude_nuclides: + continue + if include_nuclides is not None and nuc not in include_nuclides: + continue + source_per_atom = openmc.data.decay_photon_energy(nuc) if source_per_atom is not None and atoms_per_bcm > 0.0: dists.append(source_per_atom) From bd76fc056651e33d138d18dbee061c0a7bc83823 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Mon, 3 Nov 2025 11:11:57 -0600 Subject: [PATCH 144/373] Fix bug in normalization of tally results with no_reduce (#3619) --- src/tallies/tally.cpp | 7 +++++- tests/unit_tests/test_no_reduce.py | 40 ++++++++++++++++++++++++++++++ 2 files changed, 46 insertions(+), 1 deletion(-) create mode 100644 tests/unit_tests/test_no_reduce.py diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index b9c615ecb..12ee3427e 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -825,9 +825,14 @@ void Tally::accumulate() total_source = 1.0; } + // Determine number of particles contributing to tally + double contributing_particles = settings::reduce_tallies + ? settings::n_particles + : simulation::work_per_rank; + // Account for number of source particles in normalization double norm = - total_source / (settings::n_particles * settings::gen_per_batch); + total_source / (contributing_particles * settings::gen_per_batch); if (settings::solver_type == SolverType::RANDOM_RAY) { norm = 1.0; diff --git a/tests/unit_tests/test_no_reduce.py b/tests/unit_tests/test_no_reduce.py new file mode 100644 index 000000000..00ddb5a95 --- /dev/null +++ b/tests/unit_tests/test_no_reduce.py @@ -0,0 +1,40 @@ +"""Test the settings.no_reduce feature to ensure tallies are correctly +reduced across MPI processes.""" + +import openmc +import pytest + +from tests.testing_harness import config + + +@pytest.mark.parametrize('no_reduce', [True, False]) +def test_no_reduce(no_reduce, run_in_tmpdir): + """Test that tally results are correct with and without no_reduce.""" + + # Create simple sphere model with vacuum + model = openmc.Model() + sphere = openmc.Sphere(r=1.0, boundary_type='vacuum') + cell = openmc.Cell(region=-sphere) + model.geometry = openmc.Geometry([cell]) + model.settings.run_mode = 'fixed source' + model.settings.batches = 10 + model.settings.particles = 100 + model.settings.source = openmc.IndependentSource(space=openmc.stats.Point()) + model.settings.no_reduce = no_reduce + + # Tally: surface current on vacuum boundary + surf_filter = openmc.SurfaceFilter(sphere) + tally = openmc.Tally() + tally.filters = [surf_filter] + tally.scores = ['current'] + model.tallies = [tally] + + # Run OpenMC with proper MPI arguments if needed + kwargs = {'apply_tally_results': True, 'openmc_exec': config['exe']} + if config['mpi']: + kwargs['mpi_args'] = [config['mpiexec'], '-n', config['mpi_np']] + model.run(**kwargs) + + # The tally should be ~1.0 (every particle crosses the surface once) + tally_mean = tally.mean.flatten()[0] + assert tally_mean == pytest.approx(1.0) From e5c7d0ca88983cdd37bb9870cd1fccc8e4301736 Mon Sep 17 00:00:00 2001 From: Jon Shimwell Date: Wed, 5 Nov 2025 17:03:20 +0100 Subject: [PATCH 145/373] Adding vtkhdf option to write vtk data (#3252) Co-authored-by: shimwell Co-authored-by: Jonathan Shimwell Co-authored-by: rherrero-pf <156206440+rherrero-pf@users.noreply.github.com> Co-authored-by: Patrick Shriwise Co-authored-by: Paul Romano --- openmc/mesh.py | 166 ++++++++++++++++-- .../test_mesh_dagmc_tets.vtk | 159 +++++++++++++++++ tests/unit_tests/test_mesh.py | 69 ++++++++ tests/unit_tests/test_mesh_dagmc_tets.vtk | 1 + 4 files changed, 377 insertions(+), 18 deletions(-) create mode 100644 tests/regression_tests/unstructured_mesh/test_mesh_dagmc_tets.vtk create mode 120000 tests/unit_tests/test_mesh_dagmc_tets.vtk diff --git a/openmc/mesh.py b/openmc/mesh.py index 3d93d87a1..ce5218b5e 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -5,6 +5,7 @@ from collections.abc import Iterable, Sequence, Mapping from functools import wraps from math import pi, sqrt, atan2 from numbers import Integral, Real +from pathlib import Path from typing import Protocol import h5py @@ -2443,6 +2444,7 @@ class UnstructuredMesh(MeshBase): _UNSUPPORTED_ELEM = -1 _LINEAR_TET = 0 _LINEAR_HEX = 1 + _VTK_TETRA = 10 def __init__(self, filename: PathLike, library: str, mesh_id: int | None = None, name: str = '', length_multiplier: float = 1.0, @@ -2652,7 +2654,8 @@ class UnstructuredMesh(MeshBase): warnings.warn( "The 'UnstructuredMesh.write_vtk_mesh' method has been renamed " "to 'write_data_to_vtk' and will be removed in a future version " - " of OpenMC.", FutureWarning + " of OpenMC.", + FutureWarning, ) self.write_data_to_vtk(**kwargs) @@ -2670,9 +2673,10 @@ class UnstructuredMesh(MeshBase): Parameters ---------- filename : str or pathlib.Path - Name of the VTK file to write. If the filename ends in '.vtu' then a - binary VTU format file will be written, if the filename ends in - '.vtk' then a legacy VTK file will be written. + Name of the VTK file to write. If the filename ends in '.vtkhdf' + then a VTKHDF format file will be written. If the filename ends in + '.vtu' then a binary VTU format file will be written. If the + filename ends in '.vtk' then a legacy VTK file will be written. datasets : dict Dictionary whose keys are the data labels and values are numpy appropriately sized arrays of the data @@ -2680,6 +2684,35 @@ class UnstructuredMesh(MeshBase): Whether or not to normalize the data by the volume of the mesh elements """ + + if Path(filename).suffix == ".vtkhdf": + + self._write_data_to_vtk_hdf5_format( + filename=filename, + datasets=datasets, + volume_normalization=volume_normalization, + ) + + elif Path(filename).suffix == ".vtk" or Path(filename).suffix == ".vtu": + + self._write_data_to_vtk_ascii_format( + filename=filename, + datasets=datasets, + volume_normalization=volume_normalization, + ) + + else: + raise ValueError( + "Unsupported file extension, The filename must end with " + "'.vtkhdf', '.vtu' or '.vtk'" + ) + + def _write_data_to_vtk_ascii_format( + self, + filename: PathLike | None = None, + datasets: dict | None = None, + volume_normalization: bool = True, + ): from vtkmodules.util import numpy_support from vtkmodules import vtkCommonCore from vtkmodules import vtkCommonDataModel @@ -2687,9 +2720,7 @@ class UnstructuredMesh(MeshBase): from vtkmodules import vtkIOXML if self.connectivity is None or self.vertices is None: - raise RuntimeError( - "This mesh has not been loaded from a statepoint file." - ) + raise RuntimeError("This mesh has not been loaded from a statepoint file.") if filename is None: filename = f"mesh_{self.id}.vtk" @@ -2771,29 +2802,128 @@ class UnstructuredMesh(MeshBase): writer.Write() + def _write_data_to_vtk_hdf5_format( + self, + filename: PathLike | None = None, + datasets: dict | None = None, + volume_normalization: bool = True, + ): + def append_dataset(dset, array): + """Convenience function to append data to an HDF5 dataset""" + origLen = dset.shape[0] + dset.resize(origLen + array.shape[0], axis=0) + dset[origLen:] = array + + if self.library != "moab": + raise NotImplementedError("VTKHDF output is only supported for MOAB meshes") + + # the self.connectivity contains arrays of length 8 to support hex + # elements as well, in the case of tetrahedra mesh elements, the + # last 4 values are -1 and are removed + trimmed_connectivity = [] + for cell in self.connectivity: + # Find the index of the first -1 value, if any + first_negative_index = np.where(cell == -1)[0] + if first_negative_index.size > 0: + # Slice the array up to the first -1 value + trimmed_connectivity.append(cell[: first_negative_index[0]]) + else: + # No -1 values, append the whole cell + trimmed_connectivity.append(cell) + trimmed_connectivity = np.array(trimmed_connectivity, dtype="int32").flatten() + + # MOAB meshes supports tet elements only so we know it has 4 points per cell + points_per_cell = 4 + + # offsets are the indices of the first point of each cell in the array of points + offsets = np.arange(0, self.n_elements * points_per_cell + 1, points_per_cell) + + for name, data in datasets.items(): + if data.shape != self.dimension: + raise ValueError( + f'Cannot apply dataset "{name}" with ' + f"shape {data.shape} to mesh {self.id} " + f"with dimensions {self.dimension}" + ) + + with h5py.File(filename, "w") as f: + + root = f.create_group("VTKHDF") + vtk_file_format_version = (2, 1) + root.attrs["Version"] = vtk_file_format_version + ascii_type = "UnstructuredGrid".encode("ascii") + root.attrs.create( + "Type", + ascii_type, + dtype=h5py.string_dtype("ascii", len(ascii_type)), + ) + + # create hdf5 file structure + root.create_dataset("NumberOfPoints", (0,), maxshape=(None,), dtype="i8") + root.create_dataset("Types", (0,), maxshape=(None,), dtype="uint8") + root.create_dataset("Points", (0, 3), maxshape=(None, 3), dtype="f") + root.create_dataset( + "NumberOfConnectivityIds", (0,), maxshape=(None,), dtype="i8" + ) + root.create_dataset("NumberOfCells", (0,), maxshape=(None,), dtype="i8") + root.create_dataset("Offsets", (0,), maxshape=(None,), dtype="i8") + root.create_dataset("Connectivity", (0,), maxshape=(None,), dtype="i8") + + append_dataset(root["NumberOfPoints"], np.array([len(self.vertices)])) + append_dataset(root["Points"], self.vertices) + append_dataset( + root["NumberOfConnectivityIds"], + np.array([len(trimmed_connectivity)]), + ) + append_dataset(root["Connectivity"], trimmed_connectivity) + append_dataset(root["NumberOfCells"], np.array([self.n_elements])) + append_dataset(root["Offsets"], offsets) + + append_dataset( + root["Types"], np.full(self.n_elements, self._VTK_TETRA, dtype="uint8") + ) + + cell_data_group = root.create_group("CellData") + + for name, data in datasets.items(): + + cell_data_group.create_dataset( + name, (0,), maxshape=(None,), dtype="float64", chunks=True + ) + + if volume_normalization: + data /= self.volumes + append_dataset(cell_data_group[name], data) + @classmethod def from_hdf5(cls, group: h5py.Group, mesh_id: int, name: str): - filename = group['filename'][()].decode() - library = group['library'][()].decode() - if 'options' in group.attrs: + filename = group["filename"][()].decode() + library = group["library"][()].decode() + if "options" in group.attrs: options = group.attrs['options'].decode() else: options = None - mesh = cls(filename=filename, library=library, mesh_id=mesh_id, name=name, options=options) + mesh = cls( + filename=filename, + library=library, + mesh_id=mesh_id, + name=name, + options=options, + ) mesh._has_statepoint_data = True - vol_data = group['volumes'][()] + vol_data = group["volumes"][()] mesh.volumes = np.reshape(vol_data, (vol_data.shape[0],)) mesh.n_elements = mesh.volumes.size - vertices = group['vertices'][()] + vertices = group["vertices"][()] mesh._vertices = vertices.reshape((-1, 3)) - connectivity = group['connectivity'][()] + connectivity = group["connectivity"][()] mesh._connectivity = connectivity.reshape((-1, 8)) - mesh._element_types = group['element_types'][()] + mesh._element_types = group["element_types"][()] - if 'length_multiplier' in group: - mesh.length_multiplier = group['length_multiplier'][()] + if "length_multiplier" in group: + mesh.length_multiplier = group["length_multiplier"][()] return mesh @@ -2812,7 +2942,7 @@ class UnstructuredMesh(MeshBase): element.set("library", self._library) if self.options is not None: - element.set('options', self.options) + element.set("options", self.options) subelement = ET.SubElement(element, "filename") subelement.text = str(self.filename) diff --git a/tests/regression_tests/unstructured_mesh/test_mesh_dagmc_tets.vtk b/tests/regression_tests/unstructured_mesh/test_mesh_dagmc_tets.vtk new file mode 100644 index 000000000..2ddd228cf --- /dev/null +++ b/tests/regression_tests/unstructured_mesh/test_mesh_dagmc_tets.vtk @@ -0,0 +1,159 @@ +# vtk DataFile Version 2.0 +made_with_cad_to_dagmc_package, Created by Gmsh 4.12.1 +ASCII +DATASET UNSTRUCTURED_GRID +POINTS 14 double +-0.5 -0.5 0.5 +-0.5 -0.5 -0.5 +-0.5 0.5 0.5 +-0.5 0.5 -0.5 +0.5 -0.5 0.5 +0.5 -0.5 -0.5 +0.5 0.5 0.5 +0.5 0.5 -0.5 +-0.5 0 0 +0.5 0 0 +0 -0.5 0 +0 0.5 0 +0 0 -0.5 +0 0 0.5 + +CELLS 68 268 +1 0 +1 1 +1 2 +1 3 +1 4 +1 5 +1 6 +1 7 +2 1 0 +2 0 2 +2 3 2 +2 1 3 +2 5 4 +2 4 6 +2 7 6 +2 5 7 +2 1 5 +2 0 4 +2 3 7 +2 2 6 +3 1 0 8 +3 0 2 8 +3 3 1 8 +3 2 3 8 +3 5 9 4 +3 4 9 6 +3 7 9 5 +3 6 9 7 +3 0 1 10 +3 4 0 10 +3 1 5 10 +3 5 4 10 +3 2 11 3 +3 6 11 2 +3 3 11 7 +3 7 11 6 +3 1 3 12 +3 5 1 12 +3 3 7 12 +3 7 5 12 +3 0 13 2 +3 4 13 0 +3 2 13 6 +3 6 13 4 +4 13 8 12 10 +4 11 8 12 13 +4 12 11 13 9 +4 10 12 13 9 +4 12 3 11 7 +4 13 2 8 0 +4 8 12 1 3 +4 11 3 8 2 +4 10 8 1 0 +4 0 10 13 4 +4 1 12 10 5 +4 11 2 13 6 +4 4 9 13 6 +4 6 9 11 7 +4 10 9 4 5 +4 7 9 12 5 +4 3 8 12 11 +4 1 12 8 10 +4 8 11 2 13 +4 10 13 8 0 +4 13 10 9 4 +4 11 13 9 6 +4 12 11 9 7 +4 9 10 12 5 + +CELL_TYPES 68 +1 +1 +1 +1 +1 +1 +1 +1 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +5 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 +10 diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index f0f289408..9aca8b596 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -2,6 +2,7 @@ from math import pi from tempfile import TemporaryDirectory from pathlib import Path +import h5py import numpy as np from scipy.stats import chi2 import pytest @@ -486,6 +487,74 @@ def test_umesh(run_in_tmpdir, simple_umesh, export_type): with pytest.raises(ValueError, match='Cannot apply dataset "mean"'): simple_umesh.write_data_to_vtk(datasets={'mean': ref_data[:-2]}, filename=filename) + +@pytest.mark.skipif(not openmc.lib._dagmc_enabled(), reason="DAGMC not enabled.") +def test_write_vtkhdf(request, run_in_tmpdir): + """Performs a minimal UnstructuredMesh simulation, reads in the resulting + statepoint file and writes the mesh data to vtk and vtkhdf files. It is + necessary to read in the unstructured mesh from a statepoint file to ensure + it has all the required attributes + """ + model = openmc.Model() + + surf1 = openmc.Sphere(r=1000.0, boundary_type="vacuum") + cell1 = openmc.Cell(region=-surf1) + model.geometry = openmc.Geometry([cell1]) + + umesh = openmc.UnstructuredMesh( + request.path.parent / "test_mesh_dagmc_tets.vtk", + "moab", + mesh_id = 1 + ) + mesh_filter = openmc.MeshFilter(umesh) + + # Create flux mesh tally to score alpha production + mesh_tally = openmc.Tally(name="test_tally") + mesh_tally.filters = [mesh_filter] + mesh_tally.scores = ["flux"] + + model.tallies = [mesh_tally] + + model.settings.run_mode = "fixed source" + model.settings.batches = 2 + model.settings.particles = 10 + + statepoint_file = model.run() + + with openmc.StatePoint(statepoint_file) as statepoint: + my_tally = statepoint.get_tally(name="test_tally") + + umesh_from_sp = statepoint.meshes[umesh.id] + + datasets={ + "mean": my_tally.mean.flatten(), + "std_dev": my_tally.std_dev.flatten() + } + + umesh_from_sp.write_data_to_vtk(datasets=datasets, filename="test_mesh.vtkhdf") + umesh_from_sp.write_data_to_vtk(datasets=datasets, filename="test_mesh.vtk") + + with pytest.raises(ValueError, match="Unsupported file extension"): + # Supported file extensions are vtk or vtkhdf, not hdf5, so this should raise an error + umesh_from_sp.write_data_to_vtk( + datasets=datasets, + filename="test_mesh.hdf5", + ) + with pytest.raises(ValueError, match="Cannot apply dataset"): + # The shape of the data should match the shape of the mesh, so this should raise an error + umesh_from_sp.write_data_to_vtk( + datasets={'incorrectly_shaped_data': np.array(([1,2,3]))}, + filename="test_mesh_incorrect_shape.vtkhdf", + ) + + assert Path("test_mesh.vtk").exists() + assert Path("test_mesh.vtkhdf").exists() + + # just ensure we can open the file without error + with h5py.File("test_mesh.vtkhdf", "r"): + ... + + def test_mesh_get_homogenized_materials(): """Test the get_homogenized_materials method""" # Simple model with 1 cm of Fe56 next to 1 cm of H1 diff --git a/tests/unit_tests/test_mesh_dagmc_tets.vtk b/tests/unit_tests/test_mesh_dagmc_tets.vtk new file mode 120000 index 000000000..9f7000175 --- /dev/null +++ b/tests/unit_tests/test_mesh_dagmc_tets.vtk @@ -0,0 +1 @@ +../regression_tests/unstructured_mesh/test_mesh_dagmc_tets.vtk \ No newline at end of file From c0f302db6845e2d303625317430b6ee26ff2cec7 Mon Sep 17 00:00:00 2001 From: Perry <100789850+yrrepy@users.noreply.github.com> Date: Fri, 7 Nov 2025 08:58:40 -0800 Subject: [PATCH 146/373] Add energy group structure: SCALE-999 (#3564) --- openmc/mgxs/__init__.py | 208 +++++++++++++++++++++++++++++++++++++++- 1 file changed, 205 insertions(+), 3 deletions(-) diff --git a/openmc/mgxs/__init__.py b/openmc/mgxs/__init__.py index 5de85afb0..682b5d550 100644 --- a/openmc/mgxs/__init__.py +++ b/openmc/mgxs/__init__.py @@ -13,8 +13,8 @@ GROUP_STRUCTURES = {} - "XMAS-172_" designed for LWR analysis ([SAR1990]_, [SAN2004]_) - "SHEM-361_" designed for LWR analysis to eliminate self-shielding calculations of thermal resonances ([HFA2005]_, [SAN2007]_, [HEB2008]_) -- "SCALE-X" (where X is 44 which is designed for criticality analysis - and 252 is designed for thermal reactors) for the SCALE code suite +- "SCALE-X" (where X is 44 which is designed for criticality analysis, 252 is designed + for thermal reactors and 999 for multipurpose activation) for the SCALE code suite ([ZAL1999]_ and [REARDEN2013]_) - "MPACT-X" (where X is 51 (PWR), 60 (BWR), 69 (Magnox)) from the MPACT_ reactor physics code ([KIM2019]_ and [KIM2020]_) @@ -29,6 +29,7 @@ GROUP_STRUCTURES = {} .. _SCALE44: https://www-nds.iaea.org/publications/indc/indc-czr-0001.pdf .. _ECCO-33: https://serpent.vtt.fi/mediawiki/index.php/ECCO_33-group_structure .. _SCALE252: https://oecd-nea.org/science/wpncs/amct/workingarea/meeting2013/EGAMCT2013_08.pdf +.. _SCALE999: https://info.ornl.gov/sites/publications/Files/Pub67728.pdf, https://www.nrc.gov/docs/ML1218/ML12184A002.pdf .. _MPACT: https://vera.ornl.gov/mpact/ .. _XMAS-172: https://www-nds.iaea.org/wimsd/energy.htm .. _SHEM-361: http://merlin.polymtl.ca/downloads/FP214.pdf @@ -593,7 +594,208 @@ GROUP_STRUCTURES['CCFE-709'] = np.array([ 2.4000e8, 2.8000e8, 3.2000e8, 3.6000e8, 4.0000e8, 4.4000e8, 4.8000e8, 5.2000e8, 5.6000e8, 6.0000e8, 6.4000e8, 6.8000e8, 7.2000e8, 7.6000e8, 8.0000e8, - 8.4000e8, 8.8000e8, 9.2000e8, 9.6000e8, 1.0000e9,]) + 8.4000e8, 8.8000e8, 9.2000e8, 9.6000e8, 1.0000e9]) +GROUP_STRUCTURES['SCALE-999'] = np.array([ + 1.000e-5, 1.000e-4, 5.000e-4, 7.500e-4, 1.000e-3, + 1.200e-3, 1.500e-3, 2.000e-3, 2.500e-3, 3.000e-3, + 4.000e-3, 5.000e-3, 7.500e-3, 1.000e-2, 1.450e-2, + 1.850e-2, 2.100e-2, 2.530e-2, 3.000e-2, 4.000e-2, + 5.000e-2, 6.000e-2, 7.000e-2, 8.000e-2, 9.000e-2, + 1.000e-1, 1.250e-1, 1.500e-1, 1.750e-1, 1.840e-1, + 2.000e-1, 2.250e-1, 2.500e-1, 2.750e-1, 3.000e-1, + 3.250e-1, 3.500e-1, 3.668e-1, 3.750e-1, 4.000e-1, + 4.140e-1, 4.500e-1, 5.000e-1, 5.316e-1, 5.500e-1, + 6.000e-1, 6.250e-1, 6.500e-1, 6.826e-1, 7.000e-1, + 7.500e-1, 8.000e-1, 8.500e-1, 8.764e-1, 9.000e-1, + 9.250e-1, 9.500e-1, 9.750e-1, 1.000e+0, 1.010e+0, + 1.020e+0, 1.030e+0, 1.040e+0, 1.050e+0, 1.060e+0, + 1.070e+0, 1.080e+0, 1.090e+0, 1.100e+0, 1.110e+0, + 1.120e+0, 1.130e+0, 1.140e+0, 1.150e+0, 1.175e+0, + 1.200e+0, 1.225e+0, 1.250e+0, 1.300e+0, 1.350e+0, + 1.400e+0, 1.450e+0, 1.500e+0, 1.545e+0, 1.590e+0, + 1.635e+0, 1.680e+0, 1.725e+0, 1.770e+0, 1.815e+0, + 1.860e+0, 1.900e+0, 1.940e+0, 1.970e+0, 2.000e+0, + 2.060e+0, 2.120e+0, 2.165e+0, 2.210e+0, 2.255e+0, + 2.300e+0, 2.340e+0, 2.380e+0, 2.425e+0, 2.470e+0, + 2.520e+0, 2.570e+0, 2.620e+0, 2.670e+0, 2.720e+0, + 2.770e+0, 2.820e+0, 2.870e+0, 2.920e+0, 2.970e+0, + 3.000e+0, 3.100e+0, 3.200e+0, 3.300e+0, 3.500e+0, + 3.620e+0, 3.730e+0, 3.830e+0, 3.928e+0, 4.000e+0, + 4.100e+0, 4.300e+0, 4.500e+0, 4.750e+0, 4.875e+0, + 5.000e+0, 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1.790e+7, 1.845e+7, 1.900e+7, 1.964e+7, 2.000e+7]) GROUP_STRUCTURES['UKAEA-1102'] = np.array([ 1.0000e-5, 1.0471e-5, 1.0965e-5, 1.1482e-5, 1.2023e-5, 1.2589e-5, 1.3183e-5, 1.3804e-5, 1.4454e-5, 1.5136e-5, From 8cd3911cbe0fa277b889effa1c5c1566b0683f55 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 12 Nov 2025 00:01:18 -0600 Subject: [PATCH 147/373] Reset DAGMC history when reviving from source. (#3601) Co-authored-by: Paul Romano --- src/particle.cpp | 3 + .../weightwindows/dagmc/__init__.py | 0 .../dagmc/nested_shell_geometry.h5m | Bin 0 -> 58680 bytes tests/unit_tests/weightwindows/dagmc/test.py | 98 ++++++++++++++++++ 4 files changed, 101 insertions(+) create mode 100644 tests/unit_tests/weightwindows/dagmc/__init__.py create mode 100644 tests/unit_tests/weightwindows/dagmc/nested_shell_geometry.h5m create mode 100644 tests/unit_tests/weightwindows/dagmc/test.py diff --git a/src/particle.cpp b/src/particle.cpp index 6b4c332a8..6ba8ebf12 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -121,6 +121,9 @@ void Particle::from_source(const SourceSite* src) fission() = false; zero_flux_derivs(); lifetime() = 0.0; +#ifdef OPENMC_DAGMC_ENABLED + history().reset(); +#endif // Copy attributes from source bank site type() = src->particle; diff --git a/tests/unit_tests/weightwindows/dagmc/__init__.py b/tests/unit_tests/weightwindows/dagmc/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/unit_tests/weightwindows/dagmc/nested_shell_geometry.h5m b/tests/unit_tests/weightwindows/dagmc/nested_shell_geometry.h5m new file mode 100644 index 0000000000000000000000000000000000000000..af1d5563d9255b518d42b551b7527cdf45eeaaf3 GIT binary patch literal 58680 zcmeI5Yj9oFb;pk+KZLPCyiG`g2qcIk7#VO-42ElLVHxlvwsGXVBv}%ch%5_KuO9BGtEqH+L^|kzT8Qt<36Tw+GK`lzqpf5OTU!vefIyStGleD zt1HV!md^2<`@ie4*WP=bwb$NfpL69$>Q>*hXuA*W(&~v_t%2v|y?eT2o|m_^@9OR9*)tONjE~Lh zH>~yvQ<| zKp&7ig_-36@<5{|s6*;r;{)Lf^Gii%pqXD5Y2I12a!c)+4V$*%m6E8`{mZSd%G^lz zL-`zcR=SfTnME0q7@o7O& zql8r@yO}$#N62~<~`XDKO?fg(Eerw(rDo*3K$O|w-)NTA`)UU;7<#&+y z?Qr*3Ueesv**p5athuedqot=+tFsU>S-+ik0Ex&McN1^!LxIO5l z@f-Xw+dggl5@&}LKlo$Kts8D!d27Sk)nX8r85D}da34`Ravw2#`S=Ei&u+yx_1kzK z-^$FBCgp*l^Fm*<=Lam52kP5{9)6yAo=ST(o(Gchz+uG?WsgrDm>X58g0>r}X>24v z)vp{|4wvO)T?WqB$hxtA)!1^ljEjDaEAo#WXXu}3WsFu#!H@Pzo(rljBSDB(S6;Fy@3J?zv+)%ADLw&UYWat)tuPHRd{BczJ1Q zFk3ErWhLDo@bW0i#Gibeshw|Mrf$b+uA`yN$WJu-eh#ap{=46+gZ9_WUt4J3=Fzm@ z=UcOC!>yhlJH|o$-63(lbm|yDE^|UkL_t`z!S?hW=&PT8K%zzp^l@ ziTNebDe=D5uHL4e-gxIKl&)|a5@AmwBfY?9A0rysQ4IV-pGoiM9{fZoStkR9_R$BI z1x5Bt3e}s+XO;)-K6<6PSEcu~=q=BK-E-j1*5=;!-R-@5yo~q_(T{dvq~{DpiEuM$z5N3)eXlHIkmE9q}(uxuZhkyHFn3-xBn>9)U_fXNw1H9$2i7 zS1W$-!|{2ZmV2(g_!?>&8;Q>Yif{6OjrXxj&s;9g(`?>csC7kY$)ae1TY>2J6%GD3 z6z*XXuQ}sJ_jGFfb=Da71xFaR4XnE#c#AD z=%?|k3pdNa#xLuGjfx-KalF?DH8)Vx*hqZ7t#QS~X5)SA(leLK`oP{V6}dienm}+xFL2kv1amm>EO?U zsiE+<3uJey{Lv(Pk>0}^At(5yBpUy{r~i>1aHRi^Ke7HVelwVOOTT~%l{maUX}!IvucOy($>C|PnE#7V{(6UzQ(7`V z*5A?5wY{k$QQcklvFDYcb)g-Mn?mzS_4=Ui!YVyxp$C%Yl{&={E}80ig?!krdBWzy z^|iOHTe*Hc>F|W-!*Y!a`k&&&JU~7yza{8bDUNda&E`WqJ;8i9wt8Yd9M*bcqWLhh zIkY>?hZDQrGfgWgAJ!|5=MpOS;Y z;`iyhe-%s&^6E@Xo~--y_yP3(@DJ!pOL1`MZSr%hcm6zRxIfc6>X^R%7<)hE$QMH6 zCwl)d&=B+)|D(E|ew_s#u=6GJ#XiLmE?~Z7aMU4~Br;zfXbc99nlH`YODcB0B&qrR zW&dE7d29UnGPl26uW>QS?#i@6T>_yR)?o{vp1@@BpdU`%aRgzwh+-pu~C7ednky=Y8cq%D%5Q+4h9{0pE&n z?C;8}?kIx&psdFCQ3_(vzqh)RG-ejR(EO^$p%Lgk?qkCHJ@_;eJ0$r&v*NE~g=mN^ zjF_CR^Xp{%5%y*CBP-b-!v}*u1{MSipVQYLWADoj_J($|{3tX}R`msa#@Fb+r{8D3 z2a@K=YQ+&AI9~H)_wG=`epSSK9i!&S_!sY!osXCwt7N|{s*Kc5Ms@KQzms0+PTnIfbX~DyyJ4*c zCT>BPXLJ7xdG}YuP;lH{5t*++>FhYxEmq@f$X6*svuQx)0{FK^X55vR>*}{WY5JX`h|{x!WAN zHxxkcfatgH4}9`#wce*f&%R$(u6hSo=i9Tt^Of4P1^if{7Va-_Vd?il^Zdwmuu6;r zk6KASOGym(cZZWPd7u z1ShW>hyLy4^2eNbjv}wHZrt}|=tZOaQD}dv@~NPR9TiJqmUzIf8!OfCjN%A49KCKl zw%@fek3^4$8Y)%aBHi_}UYq=WRB8O2hqx|tcKv?TIqs|sRmPw8xlbDls8Kqjzp^fP z$M|Qoj{i=*{ZCuT%%lrFPw~$R{E@?A-(Sf7E?B^`fttS0560j3$@wAlBR5~=M^^HD zbx8hb3b2XJz+2i_KT$Q}Pw##IIkHpZDhSQoY6n{ZDaX9$@~d|7OtdR~+T`-6r>5RZ_mI z8VdDHG~c}?{WRYNzs#Y;rX8a`e69&v1(TkzVvF44@&&N*mys>xa zgt=lyRm8kuCg|YmeZRn4n^l5*n*Y#WN&)$8`_0i)`N13k(hyP^$z|u39W@5L! zdzRY2B%4(`msfs1+VqcA+3SR{pPt*6mA?A5BqM$NIfC+MR@WuicmC6L$;f_2_QQ2} zZX15d%1>GOhyDaSydtCPn2~?7@=x&JJ=^GSR{hPYzg(Blp6KkXu1j`K6b^m{Hc#~F zLhg%C6@8lUY$5w+tN&K1pns=+<=BEzRW*kN6RKJP)J2YrU@oFiN)Tp*<1 z*rQ(h$NXgZ*rEN{!B6y)cHjrvgCDU&duXR$yZZw_($Dh(dt^VGcGFJeTu1EDPWb3? 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Weight windows defined on a mesh + # cause particles to split moving outward. + # Outer cubes are similar in size (outer slightly larger) so particles + # frequently cross the problem boundary immediately after splitting. No lost + # particles are allowed to the correct DAGMC history after splitting is used. + model = openmc.Model() + + dagmc_file = request.path.parent / 'nested_shell_geometry.h5m' + dagmc_univ = openmc.DAGMCUniverse(dagmc_file) + model.geometry = openmc.Geometry(dagmc_univ) + + tungsten = openmc.Material(name='shell') + tungsten.add_element('W', 1.0) + tungsten.set_density('g/cm3', 7.8) + materials = openmc.Materials([tungsten]) + model.materials = materials + + settings = openmc.Settings() + settings.output = {'tallies': False, 'summary': False} + + source = openmc.IndependentSource() + source.space = openmc.stats.Point((0.0, 0.0, 0.0)) + source.angle = openmc.stats.Isotropic() + source.energy = openmc.stats.Discrete([14.1e6], [1.0]) + settings.source = source + + settings.batches = 2 + settings.particles = 500 + settings.run_mode = 'fixed source' + settings.survival_biasing = False + settings.max_lost_particles = 1 + settings.max_history_splits = 10_000_000 + + settings.weight_window_checkpoints = { + 'surface': True, + 'collision': True, + } + + mesh = openmc.RegularMesh() + mesh.lower_left = (-60.0, -60.0, -60.0) + mesh.upper_right = (60.0, 60.0, 60.0) + mesh.dimension = (24, 1, 1) + + weight_windows_lower = [ + 0.030750733294361156, + 0.056110505674355333, + 0.08187875047968339, + 0.1101743496347699, + 0.13982370013053508, + 0.17443799246829372, + 0.21576286623367483, + 0.26416659508033646, + 0.318574932646899, + 0.3804031702117963, + 0.42899359749256355, + 0.4954283294279403, + 0.49999999999999994, + 0.43432341070872266, + 0.38302303850488206, + 0.32148375935490886, + 0.2637416945702018, + 0.21498369367288853, + 0.17163611765361744, + 0.13832102142074995, + 0.10717772257151495, + 0.07986176041282561, + 0.05499644859408233, + 0.03058023506703803, + ] + + weight_windows = openmc.WeightWindows( + mesh, + lower_ww_bounds=weight_windows_lower, + upper_bound_ratio=5.0, + ) + weight_windows.max_lower_bound_ratio = 1.0 + settings.weight_windows = weight_windows + settings.weight_windows_on = True + model.settings = settings + + model.run() \ No newline at end of file From 5c2bfe771eb94c759923c63be5ba3eb01a6b3ec9 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 12 Nov 2025 00:29:19 -0600 Subject: [PATCH 148/373] Write particle states as separate lines in track VTK files. (#3628) --- openmc/tracks.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/openmc/tracks.py b/openmc/tracks.py index 61e5a7244..81646e7d2 100644 --- a/openmc/tracks.py +++ b/openmc/tracks.py @@ -296,16 +296,16 @@ class Tracks(list): for state in pt.states: points.InsertNextPoint(state['r']) - # Create VTK line and assign points to line. - n = pt.states.size - line = vtk.vtkPolyLine() - line.GetPointIds().SetNumberOfIds(n) - for i in range(n): - line.GetPointIds().SetId(i, point_offset + i) - point_offset += n + # Create VTK line and assign points to line. + n = pt.states.size + line = vtk.vtkPolyLine() + line.GetPointIds().SetNumberOfIds(n) + for i in range(n): + line.GetPointIds().SetId(i, point_offset + i) + point_offset += n - # Add line to cell array - cells.InsertNextCell(line) + # Add line to cell array + cells.InsertNextCell(line) data = vtk.vtkPolyData() data.SetPoints(points) From e5348d3f62a821f84513a026977eef0f8bef01ad Mon Sep 17 00:00:00 2001 From: Marco De Pietri Date: Wed, 12 Nov 2025 05:35:07 -0500 Subject: [PATCH 149/373] Avoid divide-by-zero in `from_multigroup_flux` when flux is zero (#3624) Co-authored-by: Paul Romano --- openmc/deplete/microxs.py | 12 ++++++++---- tests/unit_tests/test_deplete_microxs.py | 13 +++++++++++++ 2 files changed, 21 insertions(+), 4 deletions(-) diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index e351c923d..d7624955e 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -356,13 +356,17 @@ class MicroXS: reactions = chain.reactions mts = [REACTION_MT[name] for name in reactions] - # Normalize multigroup flux - multigroup_flux = np.array(multigroup_flux) - multigroup_flux /= multigroup_flux.sum() - # Create 3D array for microscopic cross sections microxs_arr = np.zeros((len(nuclides), len(mts), 1)) + # If flux is zero, safely return zero cross sections + multigroup_flux = np.array(multigroup_flux) + if (flux_sum := multigroup_flux.sum()) == 0.0: + return cls(microxs_arr, nuclides, reactions) + + # Normalize multigroup flux + multigroup_flux /= flux_sum + # Compute microscopic cross sections within a temporary session with openmc.lib.TemporarySession(**init_kwargs): # For each nuclide and reaction, compute the flux-averaged xs diff --git a/tests/unit_tests/test_deplete_microxs.py b/tests/unit_tests/test_deplete_microxs.py index 073b3f162..5762a8511 100644 --- a/tests/unit_tests/test_deplete_microxs.py +++ b/tests/unit_tests/test_deplete_microxs.py @@ -111,3 +111,16 @@ def test_multigroup_flux_same(): energies=energies, multigroup_flux=flux, chain_file=chain_file) assert microxs_4g.data == pytest.approx(microxs_2g.data) + + +def test_microxs_zero_flux(): + chain_file = Path(__file__).parents[1] / 'chain_simple.xml' + + # Generate micro XS based on zero flux + energies = [0., 6.25e-1, 5.53e3, 8.21e5, 2.e7] + flux = [0.0, 0.0, 0.0, 0.0] + microxs = MicroXS.from_multigroup_flux( + energies=energies, multigroup_flux=flux, chain_file=chain_file) + + # All microscopic cross sections should be zero + assert np.all(microxs.data == 0.0) From 2d77544b0c045f7e693146dc466e5cc290fbdc49 Mon Sep 17 00:00:00 2001 From: Gregoire Biot Date: Wed, 12 Nov 2025 11:41:37 -0500 Subject: [PATCH 150/373] Adding variance of variance and normality tests for tally statistics (#3454) Co-authored-by: Ethan Peterson Co-authored-by: Paul Romano --- docs/source/io_formats/statepoint.rst | 2 + docs/source/methods/tallies.rst | 107 +++++- include/openmc/constants.h | 2 +- include/openmc/hdf5_interface.h | 10 +- include/openmc/tallies/tally.h | 5 + openmc/statepoint.py | 4 + openmc/tallies.py | 524 +++++++++++++++++++++++++- src/hdf5_interface.cpp | 16 +- src/state_point.cpp | 17 +- src/tallies/tally.cpp | 42 ++- src/weight_windows.cpp | 8 +- tests/unit_tests/test_tallies.py | 213 +++++++++++ 12 files changed, 915 insertions(+), 35 deletions(-) diff --git a/docs/source/io_formats/statepoint.rst b/docs/source/io_formats/statepoint.rst index 3b1031769..2309643dc 100644 --- a/docs/source/io_formats/statepoint.rst +++ b/docs/source/io_formats/statepoint.rst @@ -149,6 +149,8 @@ The current version of the statepoint file format is 18.1. tallies will have a value of 0 unless otherwise instructed. - **multiply_density** (*int*) -- Flag indicating whether reaction rates should be multiplied by atom density (1) or not (0). + - **higher_moments** (*int*) -- Flag indicating whether + higher-order tally moments are enabled (1) or not (0). :Datasets: - **n_realizations** (*int*) -- Number of realizations. - **n_filters** (*int*) -- Number of filters used. diff --git a/docs/source/methods/tallies.rst b/docs/source/methods/tallies.rst index 79a63fbdd..27a3f873a 100644 --- a/docs/source/methods/tallies.rst +++ b/docs/source/methods/tallies.rst @@ -387,6 +387,101 @@ of this is that the longer you run a simulation, the better you know your results. Therefore, by running a simulation long enough, it is possible to reduce the stochastic uncertainty to arbitrarily low levels. +Skewness +++++++++ + +The `skewness`_ of a population quantifies the asymmetry of the probability +distribution around its mean. Positive and negative skewness indicate a +longer/heavier right and left tail respectively. Let :math:`x_1,\ldots,x_n` be +the per-realization values for a bin, with sample mean :math:`\bar{x}` and +sample central moments: + +.. math:: + + m_k \;=\; \frac{1}{n}\sum_{i=1}^{n}\bigl(x_i-\bar{x}\bigr)^k. + +OpenMC reports the *adjusted Fisher-Pearson skewness* (defined for :math:`n \ge +3`), which is commonly used in many statistical packages: + +.. math:: + + G_1 \;=\; \frac{\sqrt{n \cdot (n-1)}}{\,n-2\,}\cdot\frac{m_3}{m_2^{3/2}}. + +where :math:`m_2` and :math:`m_3` correspond to the biased sample second and +third central moment respectively. + +Kurtosis +++++++++ + +The `kurtosis`_ of a population quantifies tail weight (also called tailedness) +of the probability distribution relative to a normal distribution. Positive +excess kurtosis indicates *heavier tails* whereas negative excess kurtosis +indicates *lighter tails*. Kurtosis is especially useful for identifying bins +where occasional extreme scores dominate uncertainty. OpenMC reports the +*adjusted excess kurtosis* (defined for :math:`n \ge 4`): + +.. math:: + + G_2 \;=\; \frac{(n-1)}{(n-2)(n-3)} + \left[(n+1)\,\frac{m_4}{m_2^{2}} \;-\; 3(n-1)\right]. + +where :math:`m_2` and :math:`m_4` correspond to the biased sample second and +fourth central moment respectively. For a perfectly normal distribution, the +excess kurtosis is :math:`0`. + +Variance of Variance +++++++++++++++++++++ + +The variance of the variance (also known as the coefficient of variation +squared) measures *stability of the sample variance* :math:`s^2` and, by +extension, the reliability of reported relative errors. High VOV means that +error bars themselves are noisy—often due to heavy tails, skewness, or too few +realizations. + +.. math:: + + VOV = \frac{s^2(s_{\bar{X}}^2)}{s_{\bar{X}}^4 } = \frac{m_4}{m_2^2} - \frac{1}{n} + +where :math:`s_{\bar{X}}^2` is the estimated variance of the mean and +:math:`s^2(s_{\bar{X}}^2)` is the estimated variance in :math:`s_{\bar{X}}^2`. +The MCNP manual suggests a hard threshold such that :math:`VOV < 0.1` to improve +the probability of forming a reliable confidence interval. However, OpenMC does +not enforce an universal cut-off because the suitability of any single threshold +depends strongly on problem specifics (estimator choice, variance-reduction +settings, tally binning, or even effective sample size). + + +Normality Tests (D'Agostino-Pearson) +++++++++++++++++++++++++++++++++++++ + +These normality test verify the hypothesis that fluctuations are *approximately +normal*, a working assumption behind many Monte Carlo diagnostics and +`confidence-interval heuristics`_. Tests are provided for: (i) skewness-only, +(ii) kurtosis-only, and (iii) the *omnibus* combination. OpenMC uses the +finite-sample-adjusted skewness :math:`G_1` and excess kurtosis :math:`G_2` +above to construct standardized normal scores :math:`Z_1` (from :math:`G_1`) and +:math:`Z_2` (from :math:`G_2`) via the D'Agostino-Pearson transformations. The +omnibus statistic is + +.. math:: + + K^2 \;=\; Z_1^{\,2} \;+\; Z_2^{\,2} + \;\sim\; \chi^2_{(2)} \quad \text{under } H_0:\ \text{normality}. + +OpenMC reports :math:`Z_1`, :math:`Z_2`, :math:`K^2`, and their p-values when +prerequisites are met (skewness for :math:`n\ge 3`, kurtosis and omnibus for +:math:`n\ge 4`). Given a user-chosen significance level :math:`\alpha` (default +is :math:`0.05`), reject :math:`H_0` if :math:`\text{p-value}<\alpha`; otherwise +fail to reject. OpenMC leaves the interpretation to the user, who should +consider VOV together with skewness, kurtosis, and normality tests results when +judging whether reported confidence intervals are credible for their application +[#norm-tests]_. + +.. [#norm-tests] + Higher-moments accumulation must be enabled with ``higher_moments = True`` + for running these diagnostics including the skewness, kurtosis, and normality + tests. + Figure of Merit +++++++++++++++ @@ -405,14 +500,16 @@ defined as .. math:: :label: relative_error - r = \frac{s_\bar{X}}{\bar{x}}. + r = \frac{s_{\bar{X}}}{\bar{x}}. Based on this definition, one can see that a higher FOM is desirable. The FOM is useful as a comparative tool. For example, if a variance reduction technique is being applied to a simulation, the FOM with variance reduction can be compared to the FOM without variance reduction to ascertain whether the reduction in variance outweighs the potential increase in execution time (e.g., due to -particle splitting). +particle splitting). It is important to note that MCNP reports the FOM using CPU +time (wall-clock time multiplied by the number of threads/cores), whereas OpenMC +reports the FOM using only the wall-clock time :math:`t`. Confidence Intervals ++++++++++++++++++++ @@ -521,6 +618,8 @@ improve the estimate of the percentile. .. rubric:: References +.. _confidence-interval heuristics: https://doi.org/10.1080/00031305.1990.10475751 + .. _following approximation: https://doi.org/10.1080/03610918708812641 .. _Bessel's correction: https://en.wikipedia.org/wiki/Bessel's_correction @@ -541,6 +640,10 @@ improve the estimate of the percentile. .. _converges in distribution: https://en.wikipedia.org/wiki/Convergence_of_random_variables#Convergence_in_distribution +.. _skewness: https://en.wikipedia.org/wiki/Skewness + +.. _kurtosis: https://en.wikipedia.org/wiki/Kurtosis + .. _confidence intervals: https://en.wikipedia.org/wiki/Confidence_interval .. _Student's t-distribution: https://en.wikipedia.org/wiki/Student%27s_t-distribution diff --git a/include/openmc/constants.h b/include/openmc/constants.h index a0d164613..b66193481 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -291,7 +291,7 @@ enum class MgxsType { // ============================================================================ // TALLY-RELATED CONSTANTS -enum class TallyResult { VALUE, SUM, SUM_SQ, SIZE }; +enum class TallyResult { VALUE, SUM, SUM_SQ, SUM_THIRD, SUM_FOURTH }; enum class TallyType { VOLUME, MESH_SURFACE, SURFACE, PULSE_HEIGHT }; diff --git a/include/openmc/hdf5_interface.h b/include/openmc/hdf5_interface.h index 0092c08f8..28b0d2b11 100644 --- a/include/openmc/hdf5_interface.h +++ b/include/openmc/hdf5_interface.h @@ -100,8 +100,8 @@ void read_llong(hid_t obj_id, const char* name, long long* buffer, bool indep); void read_string( hid_t obj_id, const char* name, size_t slen, char* buffer, bool indep); -void read_tally_results( - hid_t group_id, hsize_t n_filter, hsize_t n_score, double* results); +void read_tally_results(hid_t group_id, hsize_t n_filter, hsize_t n_score, + hsize_t n_results, double* results); void write_attr_double(hid_t obj_id, int ndim, const hsize_t* dims, const char* name, const double* buffer); void write_attr_int(hid_t obj_id, int ndim, const hsize_t* dims, @@ -114,9 +114,9 @@ void write_int(hid_t group_id, int ndim, const hsize_t* dims, const char* name, void write_llong(hid_t group_id, int ndim, const hsize_t* dims, const char* name, const long long* buffer, bool indep); void write_string(hid_t group_id, int ndim, const hsize_t* dims, size_t slen, - const char* name, char const* buffer, bool indep); -void write_tally_results( - hid_t group_id, hsize_t n_filter, hsize_t n_score, const double* results); + const char* name, const char* buffer, bool indep); +void write_tally_results(hid_t group_id, hsize_t n_filter, hsize_t n_score, + hsize_t n_results, const double* results); } // extern "C" //============================================================================== diff --git a/include/openmc/tallies/tally.h b/include/openmc/tallies/tally.h index 3beeb9d5a..374daff92 100644 --- a/include/openmc/tallies/tally.h +++ b/include/openmc/tallies/tally.h @@ -106,6 +106,8 @@ public: bool writable() const { return writable_; } + bool higher_moments() const { return higher_moments_; } + //---------------------------------------------------------------------------- // Other methods. @@ -190,6 +192,9 @@ private: //! Whether to multiply by atom density for reaction rates bool multiply_density_ {true}; + //! Whether to accumulate higher moments (third and fourth) + bool higher_moments_ {false}; + int64_t index_; }; diff --git a/openmc/statepoint.py b/openmc/statepoint.py index a763db397..11986841f 100644 --- a/openmc/statepoint.py +++ b/openmc/statepoint.py @@ -434,6 +434,10 @@ class StatePoint: if "multiply_density" in group.attrs: tally.multiply_density = group.attrs["multiply_density"].item() > 0 + # Check if tally has higher_moments attribute + if 'higher_moments' in group.attrs: + tally.higher_moments = bool(group.attrs['higher_moments'][()]) + # Read the number of realizations n_realizations = group['n_realizations'][()] diff --git a/openmc/tallies.py b/openmc/tallies.py index 075b1e991..25ec29a58 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -3,6 +3,7 @@ from collections.abc import Iterable, MutableSequence import copy from functools import partial, reduce, wraps from itertools import product +from math import sqrt, log from numbers import Integral, Real import operator from pathlib import Path @@ -12,6 +13,7 @@ import h5py import numpy as np import pandas as pd import scipy.sparse as sps +from scipy.stats import chi2, norm import openmc import openmc.checkvalue as cv @@ -91,10 +93,20 @@ class Tally(IDManagerMixin): sum_sq : numpy.ndarray An array containing the sum of each independent realization squared for each bin + sum_third : numpy.ndarray + An array containing the sum of each independent realization to the third power for + each bin + sum_fourth : numpy.ndarray + An array containing the sum of each independent realization to the fourth power for + each bin mean : numpy.ndarray An array containing the sample mean for each bin std_dev : numpy.ndarray An array containing the sample standard deviation for each bin + vov : numpy.ndarray + An array containing the variance of the variance for each tally bin + higher_moments : bool + Whether or not the tally accumulates the sums third and fourth to compute higher-order moments figure_of_merit : numpy.ndarray An array containing the figure of merit for each bin @@ -129,8 +141,12 @@ class Tally(IDManagerMixin): self._sum = None self._sum_sq = None + self._sum_third = None + self._sum_fourth = None self._mean = None self._std_dev = None + self._vov = None + self._higher_moments = False self._simulation_time = None self._with_batch_statistics = False self._derived = False @@ -221,6 +237,15 @@ class Tally(IDManagerMixin): cv.check_type('multiply density', value, bool) self._multiply_density = value + @property + def higher_moments(self) -> bool: + return self._higher_moments + + @higher_moments.setter + def higher_moments(self, value): + cv.check_type("higher_moments", value, bool) + self._higher_moments = value + @property def filters(self): return self._filters @@ -371,6 +396,11 @@ class Tally(IDManagerMixin): # Update nuclides nuclide_names = group['nuclides'][()] self._nuclides = [name.decode().strip() for name in nuclide_names] + # Check for higher_moments attribute + if "higher_moments" in group.attrs: + self._higher_moments = bool(group.attrs["higher_moments"][()]) + else: + self._higher_moments = False # Extract Tally data from the file data = group['results'] @@ -385,10 +415,25 @@ class Tally(IDManagerMixin): self._sum = sum_ self._sum_sq = sum_sq + if self._higher_moments: + # Extract additional Tally data when higher moments enabled + sum_third = data[:, :, 2] + sum_fourth = data[:, :, 3] + + # Reshape the results arrays + sum_third = np.reshape(sum_third, self.shape) + sum_fourth = np.reshape(sum_fourth, self.shape) + + # Set the additional data for this Tally + self._sum_third = sum_third + self._sum_fourth = sum_fourth + # Convert NumPy arrays to SciPy sparse LIL matrices if self.sparse: self._sum = sps.lil_matrix(self._sum.flatten(), self._sum.shape) self._sum_sq = sps.lil_matrix(self._sum_sq.flatten(), self._sum_sq.shape) + self._sum_third = sps.lil_matrix(self._sum_third.flatten(), self._sum_third.shape) + self._sum_fourth = sps.lil_matrix(self.sum_fourth.flatten(), self._sum_fourth.shape) # Read simulation time (needed for figure of merit) self._simulation_time = f["runtime"]["simulation"][()] @@ -428,6 +473,52 @@ class Tally(IDManagerMixin): cv.check_type('sum_sq', sum_sq, Iterable) self._sum_sq = sum_sq + @property + @ensure_results + def sum_third(self): + if not self._higher_moments: + raise ValueError( + "Higher moments have not been enabled for this tally. To make " + "higher moments available, set the higher_moments attribute to " + "True before running a simulation." + ) + + if not self._sp_filename or self.derived: + return None + + if self.sparse: + return np.reshape(self._sum_third.toarray(), self.shape) + else: + return self._sum_third + + @sum_third.setter + def sum_third(self, sum_third): + cv.check_type("sum_third", sum_third, Iterable) + self._sum_third = sum_third + + @property + @ensure_results + def sum_fourth(self): + if not self._higher_moments: + raise ValueError( + "Higher moments have not been enabled for this tally. To make " + "higher moments available, set the higher_moments attribute to " + "True before running a simulation." + ) + + if not self._sp_filename or self.derived: + return None + + if self.sparse: + return np.reshape(self._sum_fourth.toarray(), self.shape) + else: + return self._sum_fourth + + @sum_fourth.setter + def sum_fourth(self, sum_fourth): + cv.check_type("sum_fourth", sum_fourth, Iterable) + self._sum_fourth = sum_fourth + @property def mean(self): if self._mean is None: @@ -470,14 +561,370 @@ class Tally(IDManagerMixin): else: return self._std_dev + @property + def vov(self): + if self._vov is None: + n = self.num_realizations + sum1 = self.sum + sum2 = self.sum_sq + sum3 = self.sum_third + sum4 = self.sum_fourth + self._vov = np.zeros_like(sum1, dtype=float) + + # Calculate the variance of the variance (Eq. 2.232 in + # https://doi.org/10.2172/2372634) + numerator = (sum4 - (4.0*sum3*sum1)/n + + (6.0*sum2*(sum1**2))/(n**2) + - (3.0*(sum1)**4)/(n**3)) + denominator = (sum2 - (1.0/n)*(sum1**2))**2 + + mask = denominator > 0.0 + + self._vov[mask] = numerator[mask]/denominator[mask] - 1.0/n + + if self.sparse: + self._vov = sps.lil_matrix(self._vov.flatten(), self._vov.shape) + + if self.sparse: + return np.reshape(self._vov.toarray(), self.shape) + else: + return self._vov + + @property + def m2(self): + n = self.num_realizations + return self.sum_sq/n - self.mean**2 + + @property + def m3(self): + n = self.num_realizations + mean = self.mean + sum2 = self.sum_sq/n + sum3 = self.sum_third/n + + return sum3 - 3.0*mean*sum2 + 2.0*mean**3 + + @property + def m4(self): + n = self.num_realizations + mean = self.mean + sum2 = self.sum_sq/n + sum3 = self.sum_third/n + sum4 = self.sum_fourth/n + + return sum4 - 4.0*mean*sum3 + 6.0*(mean**2)*sum2 - 3.0*mean**4 + + def skew(self, bias=False) -> np.ndarray: + """Return the sample skewness of each tally bin. + + This method computes and returns the unadjusted or adjusted + Fisher-Pearson coefficient of skewness. + + Parameters + ---------- + bias : bool + If False, calculations are corrected for bias and the adjusted + Fisher-Pearson skewness (:math:`G_1`) is returned. If True, + calculations are not corrected for bias and the unadjusted skewness + (:math:`g_1`) is returned. + + Returns + ------- + float + The skewness of each tally bin + """ + n = self.num_realizations + m2 = self.m2 + m3 = self.m3 + + with np.errstate(divide="ignore", invalid="ignore"): + g1 = np.where(m2 > 0.0, m3/(m2**1.5), 0.0) + + if bias: + return g1 + else: + if n <= 2: + raise ValueError("Insufficient number of independent realizations" + f"for bias-corrected skewness: need n >= 3, got {n=}.") + else: + return sqrt(n*(n - 1))/(n - 2)*g1 + + def kurtosis(self, fisher=True, bias=False) -> np.ndarray: + r"""Return the sample kurtosis of each tally bin. + + This method computes and returns the sample kurtosis using either + Pearson's or Fisher's definition, with or without finite-sample bias + correction. The value returned depends on the `bias` and `fisher` + arguments as follows: + + - **bias=True, fisher=False**: Returns :math:`b_2` (Pearson's kurtosis) + This is the raw fourth standardized moment: :math:`m_4/m_2^2`. For a + normal distribution, :math:`b_2\approx 3`. + + - **bias=True, fisher=True**: Returns :math:`g_2` (excess kurtosis) This + is :math:`b_2 - 3`, centered at 0 for normal distributions. Positive + values indicate heavier tails, negative values lighter tails. + + - **bias=False, fisher=True** (default): Returns :math:`G_2` (adjusted + excess kurtosis). This applies finite-sample bias correction to + :math:`g_2`. This is the recommended estimator for statistical + inference. + + - **bias=False, fisher=False**: Returns bias-corrected Pearson's + kurtosis. This is :math:`G_2 + 3`. + + Parameters + ---------- + fisher : bool, optional + If True (default), Fisher's definition is used (excess kurtosis). If + False, Pearson's definition is used. + bias : bool, optional + If False (default), calculations are corrected for statistical bias + using finite-sample adjustments. If True, calculations use the + biased estimator (population formulas). + + Returns + ------- + numpy.ndarray + The kurtosis of each tally bin + + """ + n = self.num_realizations + m2 = self.m2 + m4 = self.m4 + + with np.errstate(divide="ignore", invalid="ignore"): + b2 = np.where(m2 > 0.0, m4/(m2**2), 0.0) + g2 = b2 - 3.0 + + if bias: + # Biased estimator (g2 or b2) + return g2 if fisher else b2 + else: + # Unbiased estimator with finite-sample correction + if n <= 3: + raise ValueError("Insufficient number of independent realizations" + f"for bias-corrected kurtosis: need n >= 4, got {n=}.") + else: + G2 = ((n - 1)/((n - 2)*(n - 3)))*((n + 1)*g2 + 6.0) + return G2 if fisher else G2 + 3.0 + + def skewtest(self, alternative: str = "two-sided"): + """Perform D'Agostino and Pearson's test for skewness. + + This method tests the null hypothesis that the skewness of the + population that the sample was drawn from is the same as that of a + corresponding normal distribution. + + Parameters + ---------- + alternative : {'two-sided', 'less', 'greater'}, optional + Defines the alternative hypothesis. The following options are + available: + + * 'two-sided': the skewness of the distribution is different from + that of the normal distribution (i.e., non-zero) + * 'less': the skewness of the distribution is less than that of the + normal distribution + * 'greater': the skewness of the distribution is greater than that + of the normal distribution + + Returns + ------- + statistic : np.ndarray + The computed z-score for the skewness test for each tally bin + pvalue : np.ndarray + The p-value for the hypothesis test for each tally bin + + Notes + ----- + This test is based on D'Agostino and Pearson's test [1]_. The test + requires at least 8 realizations to produce valid results. + + References + ---------- + .. [1] D'Agostino, R. B. (1971), "An omnibus test of normality for + moderate and large sample size", Biometrika, 58, 341-348 + + """ + n = self.num_realizations + if n < 8: + raise ValueError("Skewness test is not well-defined for n < 8.") + + g1 = self.skew(bias=True) + + # --- Z1 (skewness) --- + y = g1 * sqrt(((n + 1.0)*(n + 3.0))/(6.0*(n - 2.0))) + beta2 = (3.0*(n**2 + 27.0*n - 70.0)*(n + 1.0)*(n + 3.0) + )/((n - 2.0)*(n + 5.0)*(n + 7.0)*(n + 9.0)) + W2 = -1.0 + sqrt(2.0*(beta2 - 1.0)) + delta = 1.0 / sqrt(log(sqrt(W2))) + alpha = sqrt(2.0 / (W2 - 1.0)) + Zb1 = np.where( + y >= 0.0, + delta*np.log((y/alpha) + np.sqrt((y/alpha)**2 + 1.0)), + -delta*np.log((-y/alpha) + np.sqrt((y/alpha)**2 + 1.0)) + ) + + # p-value + if alternative == "two-sided": + p = 2.0 * (1.0 - norm.cdf(np.abs(Zb1))) + elif alternative == "greater": + p = 1.0 - norm.cdf(Zb1) + elif alternative == "less": + p = norm.cdf(Zb1) + else: + raise ValueError("alternative must be 'two-sided', 'greater', or 'less'") + + return Zb1, p + + def kurtosistest(self, alternative: str = "two-sided"): + """Perform D'Agostino and Pearson's test for kurtosis. + + This method tests the null hypothesis that the kurtosis of the + population that the sample was drawn from is the same as that of a + corresponding normal distribution. + + Parameters + ---------- + alternative : {'two-sided', 'less', 'greater'}, optional + Defines the alternative hypothesis. Default is 'two-sided'. + The following options are available: + + * 'two-sided': the kurtosis of the distribution is different from + that of the normal distribution + * 'less': the kurtosis of the distribution is less than that of the + normal distribution + * 'greater': the kurtosis of the distribution is greater than that + of the normal distribution + + Returns + ------- + statistic : np.ndarray + The computed z-score for the kurtosis test for each tally bin + pvalue : np.ndarray + The p-value for the hypothesis test for each tally bin + + Raises + ------ + ValueError + If the number of realizations is less than 20, or if an invalid + alternative hypothesis is specified. + + Notes + ----- + This test is based on D'Agostino and Pearson's test [1]_. The test + is typically recommended for at least 20 realizations to produce + valid results. + + References + ---------- + .. [1] D'Agostino, R. B. (1971), "An omnibus test of normality for + moderate and large sample size", Biometrika, 58, 341-348 + + """ + n = self.num_realizations + if n < 20: + raise ValueError("Kurtosis test is typically recommended for n >= 20.") + + b2 = self.kurtosis(bias=True, fisher=False) + + # --- Z2 (kurtosis) --- + mean_b2 = 3.0 * (n - 1.0) / (n + 1.0) + var_b2 = (24.0*n*(n - 2.0)*(n - 3.0)/( + (n + 1.0)**2*(n + 3.0)*(n + 5.0))) + x = (b2 - mean_b2)/np.sqrt(var_b2) + moment = ((6.0*(n**2 - 5.0*n + 2.0))/((n + 7.0)*(n + 9.0)) + )*sqrt((6.0*(n + 3.0)*(n + 5.0))/(n*(n - 2.0)*(n - 3.0))) + A = 6.0 + (8.0/moment)*((2.0/moment) + sqrt(1.0 + 4.0/(moment**2))) + Zb2 = (1.0- 2.0/(9.0*A) - ((1.0 - 2.0/A) / (1.0 + (x + )*sqrt(2.0/(A - 4.0))))**(1.0/3.0)) / sqrt(2.0/(9.0*A)) + + # p-value + if alternative == "two-sided": + p = 2.0 * (1.0 - norm.cdf(np.abs(Zb2))) + elif alternative == "greater": + p = 1.0 - norm.cdf(Zb2) + elif alternative == "less": + p = norm.cdf(Zb2) + else: + raise ValueError("alternative must be 'two-sided', 'greater', or 'less'") + + return Zb2, p + + def normaltest(self, alternative: str = "two-sided"): + """Perform D'Agostino and Pearson's omnibus test for normality. + + This method tests the null hypothesis that a sample comes from a + normal distribution. It combines skewness and kurtosis to produce an + omnibus test of normality. + + Parameters + ---------- + alternative : {'two-sided', 'less', 'greater'}, optional + Defines the alternative hypothesis used for the component skewness + and kurtosis tests. Default is 'two-sided'. The following options + are available: + + * 'two-sided': the distribution is different from normal + * 'less': used for the component tests + * 'greater': used for the component tests + + Returns + ------- + statistic : np.ndarray + The computed z-score for the normality test for each tally bin + pvalue : np.ndarray + The p-value for the hypothesis test for each tally bin + + Raises + ------ + ValueError + If the number of realizations is less than 20, or if an invalid + alternative hypothesis is specified. + + Notes + ----- + This test combines a test for skewness and a test for kurtosis to + produce an omnibus test [1]_. The test statistic is: + + .. math:: + + K^2 = Z_1^2 + Z_2^2 + + where :math:`Z_1` is the z-score from the skewness test and + :math:`Z_2` is the z-score from the kurtosis test. This statistic + follows a chi-square distribution with 2 degrees of freedom. + + The test requires at least 20 realizations to produce valid results. + + References + ---------- + .. [1] D'Agostino, R. B. and Pearson, E. S. (1973), "Tests for + departure from normality", Biometrika, 60, 613-622 + + """ + n = self.num_realizations + if n < 20: + raise ValueError("normaltest requires n >= 20 (per D'Agostino-Pearson).") + + # Use the component tests + Z1, _ = self.skewtest(alternative) + Z2, _ = self.kurtosistest(alternative) + + # Combine as chi-square with df=2 since we have skewness and kurtosis + K2 = Z1*Z1 + Z2*Z2 + p = chi2.sf(K2, df=2) + return K2, p + @property def figure_of_merit(self): mean = self.mean std_dev = self.std_dev fom = np.zeros_like(mean) nonzero = np.abs(mean) > 0 - fom[nonzero] = 1.0 / ( - (std_dev[nonzero] / mean[nonzero])**2 * self._simulation_time) + rel_err = std_dev[nonzero] / mean[nonzero] + fom[nonzero] = 1.0 / (rel_err**2 * self._simulation_time) return fom @property @@ -528,6 +975,12 @@ class Tally(IDManagerMixin): if self._sum_sq is not None: self._sum_sq = sps.lil_matrix(self._sum_sq.flatten(), self._sum_sq.shape) + if self._sum_third is not None: + self._sum_third = sps.lil_matrix(self._sum_third.flatten(), + self._sum_third.shape) + if self._sum_fourth is not None: + self._sum_fourth = sps.lil_matrix(self._sum_fourth.flatten(), + self._sum_fourth.shape) if self._mean is not None: self._mean = sps.lil_matrix(self._mean.flatten(), self._mean.shape) @@ -543,6 +996,10 @@ class Tally(IDManagerMixin): self._sum = np.reshape(self._sum.toarray(), self.shape) if self._sum_sq is not None: self._sum_sq = np.reshape(self._sum_sq.toarray(), self.shape) + if self._sum_third is not None: + self._sum_third = np.reshape(self._sum_third.toarray(), self.shape) + if self._sum_fourth is not None: + self._sum_fourth = np.reshape(self._sum_fourth.toarray(), self.shape) if self._mean is not None: self._mean = np.reshape(self._mean.toarray(), self.shape) if self._std_dev is not None: @@ -869,6 +1326,34 @@ class Tally(IDManagerMixin): merged_tally._sum_sq = np.reshape(merged_sum_sq, merged_tally.shape) + # Concatenate sum_third arrays if present in both tallies + if self._sum_third is not None and other._sum_third is not None: + self_sum_third = self.get_reshaped_data(value="sum_third") + other_sum_third = other_copy.get_reshaped_data(value="sum_third") + + if join_right: + merged_sum_third = np.concatenate((self_sum_third, other_sum_third), + axis=merge_axis) + else: + merged_sum_third = np.concatenate((other_sum_third, self_sum_third), + axis=merge_axis) + + merged_tally._sum_third = np.reshape(merged_sum_third, merged_tally.shape) + + # Concatenate sum_fourth arrays if present in both tallies + if self._sum_fourth is not None and other._sum_fourth is not None: + self_sum_fourth = self.get_reshaped_data(value="sum_fourth") + other_sum_fourth = other_copy.get_reshaped_data(value="sum_fourth") + + if join_right: + merged_sum_fourth = np.concatenate((self_sum_fourth, other_sum_fourth), + axis=merge_axis) + else: + merged_sum_fourth = np.concatenate((other_sum_fourth, self_sum_fourth), + axis=merge_axis) + + merged_tally._sum_fourth = np.reshape(merged_sum_fourth, merged_tally.shape) + # Concatenate mean arrays if present in both tallies if self.mean is not None and other.mean is not None: self_mean = self.get_reshaped_data(value='mean') @@ -958,6 +1443,11 @@ class Tally(IDManagerMixin): subelement = ET.SubElement(element, "derivative") subelement.text = str(self.derivative.id) + # Optional higher moments accumulation + if self.higher_moments: + subelement = ET.SubElement(element, "higher_moments") + subelement.text = str(self.higher_moments).lower() + return element def add_results(self, statepoint: cv.PathLike | openmc.StatePoint): @@ -984,8 +1474,12 @@ class Tally(IDManagerMixin): # point are based on the current statepoint file self._sum = None self._sum_sq = None + self._sum_third = None + self._sum_fourth = None self._mean = None self._std_dev = None + self._vov = None + self._higher_moments = False self._num_realizations = 0 self._results_read = False @@ -1355,7 +1849,9 @@ class Tally(IDManagerMixin): (value == 'std_dev' and self.std_dev is None) or \ (value == 'rel_err' and self.mean is None) or \ (value == 'sum' and self.sum is None) or \ - (value == 'sum_sq' and self.sum_sq is None): + (value == 'sum_sq' and self.sum_sq is None) or \ + (value == "sum_third" and self.sum_third is None) or \ + (value == "sum_fourth" and self.sum_fourth is None): msg = f'The Tally ID="{self.id}" has no data to return' raise ValueError(msg) @@ -1378,10 +1874,14 @@ class Tally(IDManagerMixin): data = self.sum[indices] elif value == 'sum_sq': data = self.sum_sq[indices] + elif value == "sum_third": + data = self.sum_third[indices] + elif value == "sum_fourth": + data = self.sum_fourth[indices] else: msg = f'Unable to return results from Tally ID="{value}" since ' \ f'the requested value "{self.id}" is not \'mean\', ' \ - '\'std_dev\', \'rel_err\', \'sum\', or \'sum_sq\'' + '\'std_dev\', \'rel_err\', \'sum\', \'sum_sq\', \'sum_third\' or \'sum_fourth\'' raise LookupError(msg) return data @@ -2711,6 +3211,16 @@ class Tally(IDManagerMixin): new_sum_sq = self.get_values(scores, filters, filter_bins, nuclides, 'sum_sq') new_tally.sum_sq = new_sum_sq + if not self.derived and self._sum_third is not None: + new_sum_third = self.get_values( + scores, filters, filter_bins, nuclides, "sum_third" + ) + new_tally._sum_third = new_sum_third + if not self.derived and self._sum_fourth is not None: + new_sum_fourth = self.get_values( + scores, filters, filter_bins, nuclides, "sum_fourth" + ) + new_tally._sum_fourth = new_sum_fourth if self.mean is not None: new_mean = self.get_values(scores, filters, filter_bins, nuclides, 'mean') @@ -3151,6 +3661,12 @@ class Tally(IDManagerMixin): if not self.derived and self.sum_sq is not None: new_tally._sum_sq = np.zeros(new_tally.shape, dtype=np.float64) new_tally._sum_sq[diag_indices, :, :] = self.sum_sq + if not self.derived and self._sum_third is not None: + new_tally._sum_third = np.zeros(new_tally.shape, dtype=np.float64) + new_tally._sum_third[diag_indices, :, :] = self.sum_third + if not self.derived and self._sum_fourth is not None: + new_tally._sum_fourth = np.zeros(new_tally.shape, dtype=np.float64) + new_tally._sum_fourth[diag_indices, :, :] = self.sum_fourth if self.mean is not None: new_tally._mean = np.zeros(new_tally.shape, dtype=np.float64) new_tally._mean[diag_indices, :, :] = self.mean diff --git a/src/hdf5_interface.cpp b/src/hdf5_interface.cpp index bf1f79549..c56d485e2 100644 --- a/src/hdf5_interface.cpp +++ b/src/hdf5_interface.cpp @@ -536,14 +536,14 @@ void read_complex( H5Tclose(complex_id); } -void read_tally_results( - hid_t group_id, hsize_t n_filter, hsize_t n_score, double* results) +void read_tally_results(hid_t group_id, hsize_t n_filter, hsize_t n_score, + hsize_t n_results, double* results) { // Create dataspace for hyperslab in memory constexpr int ndim = 3; - hsize_t dims[ndim] {n_filter, n_score, 3}; + hsize_t dims[ndim] {n_filter, n_score, n_results}; hsize_t start[ndim] {0, 0, 1}; - hsize_t count[ndim] {n_filter, n_score, 2}; + hsize_t count[ndim] {n_filter, n_score, n_results - 1}; hid_t memspace = H5Screate_simple(ndim, dims, nullptr); H5Sselect_hyperslab(memspace, H5S_SELECT_SET, start, nullptr, count, nullptr); @@ -686,15 +686,15 @@ void write_string( group_id, 0, nullptr, buffer.length(), name, buffer.c_str(), indep); } -void write_tally_results( - hid_t group_id, hsize_t n_filter, hsize_t n_score, const double* results) +void write_tally_results(hid_t group_id, hsize_t n_filter, hsize_t n_score, + hsize_t n_results, const double* results) { // Set dimensions of sum/sum_sq hyperslab to store constexpr int ndim = 3; - hsize_t count[ndim] {n_filter, n_score, 2}; + hsize_t count[ndim] {n_filter, n_score, n_results - 1}; // Set dimensions of results array - hsize_t dims[ndim] {n_filter, n_score, 3}; + hsize_t dims[ndim] {n_filter, n_score, n_results}; hsize_t start[ndim] {0, 0, 1}; hid_t memspace = H5Screate_simple(ndim, dims, nullptr); H5Sselect_hyperslab(memspace, H5S_SELECT_SET, start, nullptr, count, nullptr); diff --git a/src/state_point.cpp b/src/state_point.cpp index 8195c4865..0b0fed132 100644 --- a/src/state_point.cpp +++ b/src/state_point.cpp @@ -201,6 +201,12 @@ extern "C" int openmc_statepoint_write(const char* filename, bool* write_source) write_attribute(tally_group, "multiply_density", 0); } + if (tally->higher_moments()) { + write_attribute(tally_group, "higher_moments", 1); + } else { + write_attribute(tally_group, "higher_moments", 0); + } + if (tally->estimator_ == TallyEstimator::ANALOG) { write_dataset(tally_group, "estimator", "analog"); } else if (tally->estimator_ == TallyEstimator::TRACKLENGTH) { @@ -264,12 +270,13 @@ extern "C" int openmc_statepoint_write(const char* filename, bool* write_source) for (const auto& tally : model::tallies) { if (!tally->writable_) continue; - // Write sum and sum_sq for each bin + + // Write results for each bin std::string name = "tally " + std::to_string(tally->id_); hid_t tally_group = open_group(tallies_group, name.c_str()); auto& results = tally->results_; write_tally_results(tally_group, results.shape()[0], - results.shape()[1], results.data()); + results.shape()[1], results.shape()[2], results.data()); close_group(tally_group); } } else { @@ -509,7 +516,8 @@ extern "C" int openmc_statepoint_load(const char* filename) } else { auto& results = tally->results_; read_tally_results(tally_group, results.shape()[0], - results.shape()[1], results.data()); + results.shape()[1], results.shape()[2], results.data()); + read_dataset(tally_group, "n_realizations", tally->n_realizations_); close_group(tally_group); } @@ -1001,7 +1009,8 @@ void write_tally_results_nr(hid_t file_id) // Write reduced tally results to file auto shape = results_copy.shape(); - write_tally_results(tally_group, shape[0], shape[1], results_copy.data()); + write_tally_results( + tally_group, shape[0], shape[1], shape[2], results_copy.data()); close_group(tally_group); } else { diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 12ee3427e..9daeb1d69 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -107,6 +107,9 @@ Tally::Tally(pugi::xml_node node) multiply_density_ = get_node_value_bool(node, "multiply_density"); } + if (check_for_node(node, "higher_moments")) { + higher_moments_ = get_node_value_bool(node, "higher_moments"); + } // ======================================================================= // READ DATA FOR FILTERS @@ -800,7 +803,11 @@ void Tally::init_triggers(pugi::xml_node node) void Tally::init_results() { int n_scores = scores_.size() * nuclides_.size(); - results_ = xt::empty({n_filter_bins_, n_scores, 3}); + if (higher_moments_) { + results_ = xt::empty({n_filter_bins_, n_scores, 5}); + } else { + results_ = xt::empty({n_filter_bins_, n_scores, 3}); + } } void Tally::reset() @@ -838,14 +845,33 @@ void Tally::accumulate() norm = 1.0; } -// Accumulate each result + // Accumulate each result + if (higher_moments_) { #pragma omp parallel for - for (int i = 0; i < results_.shape()[0]; ++i) { - for (int j = 0; j < results_.shape()[1]; ++j) { - double val = results_(i, j, TallyResult::VALUE) * norm; - results_(i, j, TallyResult::VALUE) = 0.0; - results_(i, j, TallyResult::SUM) += val; - results_(i, j, TallyResult::SUM_SQ) += val * val; + // filter bins (specific cell, energy bins) + for (int i = 0; i < results_.shape()[0]; ++i) { + // score bins (flux, total reaction rate, fission reaction rate, etc.) + for (int j = 0; j < results_.shape()[1]; ++j) { + double val = results_(i, j, TallyResult::VALUE) * norm; + double val2 = val * val; + results_(i, j, TallyResult::VALUE) = 0.0; + results_(i, j, TallyResult::SUM) += val; + results_(i, j, TallyResult::SUM_SQ) += val2; + results_(i, j, TallyResult::SUM_THIRD) += val2 * val; + results_(i, j, TallyResult::SUM_FOURTH) += val2 * val2; + } + } + } else { +#pragma omp parallel for + // filter bins (specific cell, energy bins) + for (int i = 0; i < results_.shape()[0]; ++i) { + // score bins (flux, total reaction rate, fission reaction rate, etc.) + for (int j = 0; j < results_.shape()[1]; ++j) { + double val = results_(i, j, TallyResult::VALUE) * norm; + results_(i, j, TallyResult::VALUE) = 0.0; + results_(i, j, TallyResult::SUM) += val; + results_(i, j, TallyResult::SUM_SQ) += val * val; + } } } } diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 674fae49c..9333800bc 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -547,8 +547,10 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, // build a shape for a view of the tally results, this will always be // dimension 5 (3 filter dimensions, 1 score dimension, 1 results dimension) - std::array shape = { - 1, 1, 1, tally->n_scores(), static_cast(TallyResult::SIZE)}; + // Look for the size of the last dimension of the results array + const auto& results_arr = tally->results(); + const int results_dim = static_cast(results_arr.shape()[2]); + std::array shape = {1, 1, 1, tally->n_scores(), results_dim}; // set the shape for the filters applied on the tally for (int i = 0; i < tally->filters().size(); i++) { @@ -586,7 +588,7 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, // get a fully reshaped view of the tally according to tally ordering of // filters - auto tally_values = xt::reshape_view(tally->results(), shape); + auto tally_values = xt::reshape_view(results_arr, shape); // get a that is (particle, energy, mesh, scores, values) auto transposed_view = xt::transpose(tally_values, transpose); diff --git a/tests/unit_tests/test_tallies.py b/tests/unit_tests/test_tallies.py index c38f067d5..7b1bf0a2f 100644 --- a/tests/unit_tests/test_tallies.py +++ b/tests/unit_tests/test_tallies.py @@ -1,6 +1,8 @@ +from math import sqrt import numpy as np import pytest import openmc +import scipy.stats as sps def test_xml_roundtrip(run_in_tmpdir): @@ -163,3 +165,214 @@ def test_tally_application(sphere_model, run_in_tmpdir): assert (sp_tally.std_dev == tally.std_dev).all() assert (sp_tally.mean == tally.mean).all() assert sp_tally.nuclides == tally.nuclides + +def _tally_from_data(x, *, higher_moments=True, normality=True): + t = openmc.Tally() + t.scores = ["flux"] # 1 score + t.nuclides = [openmc.Nuclide("H1")] # 1 nuclide + t._sp_filename = "dummy.h5" # mark "results available" + t._results_read = True # don't try to read from disk + t._num_realizations = int(len(x)) # n + t.higher_moments = bool(higher_moments) + + x = np.asarray(x, dtype=float) + # (num_filter_bins=1, num_nuclides=1, num_scores=1) -> (1,1,1) arrays + t._sum = np.array([[[np.sum(x)]]], dtype=float) + t._sum_sq = np.array([[[np.sum(x**2)]]], dtype=float) + if higher_moments: + t._sum_third = np.array([[[np.sum(x**3)]]], dtype=float) + t._sum_fourth = np.array([[[np.sum(x**4)]]], dtype=float) + return t + +@pytest.mark.parametrize( + "x, skew_true, kurt_true", + [ # Rademacher distribution + (np.array([1.0, -1.0] * 200), 0.0, 1.0), + # Two-point {0,3} with p(0)=3/4, p(3)=1/4 + (np.concatenate([np.zeros(600), np.full(200, 3.0)]), 2.0 / sqrt(3.0), 7.0 / 3.0), + # Bernoulli distribution + (np.concatenate([np.ones(300), np.zeros(700)]), (1 - 2 * 0.3) / sqrt(0.3 * 0.7), (1 - 3 * 0.3 + 3 * 0.3**2) / (0.3 * 0.7)), + ], +) +def test_b1_b2_analytical_against_tally(x, skew_true, kurt_true): + t = _tally_from_data(x, higher_moments=True, normality=False) + + g1 = t.skew(bias=True)[0, 0, 0] + b2 = t.kurtosis(bias=True, fisher=False)[0, 0, 0] + + assert np.isclose(g1, skew_true, rtol=0, atol=1e-12) + assert np.isclose(b2, kurt_true, rtol=0, atol=1e-12) + +@pytest.mark.parametrize( + "draw, skew_true, kurt_true", + [(lambda rng, n: rng.normal(0, 1, n), 0.0, 3.0), # Normal + (lambda rng, n: rng.random(n), 0.0, 1.8), # Uniform(0,1) + (lambda rng, n: rng.exponential(1.0, n), 2.0, 9.0), # Exp(1) + (lambda rng, n: (rng.random(n) < 0.3).astype(float), + (1 - 2 * 0.3) / sqrt(0.3 * 0.7), + (1 - 3 * 0.3 + 3 * 0.3**2) / (0.3 * 0.7),),],) + +def test_b1_b2_scipy_and_theory(draw, skew_true, kurt_true): + rng = np.random.default_rng(12345) + N = 200_000 + x = draw(rng, N) + + # Tally outputs + t = _tally_from_data(x, higher_moments=True, normality=False) + g1_t = t.skew(bias=True)[0, 0, 0] + b2_t = t.kurtosis(bias=True, fisher=False)[0, 0, 0] + + # SciPy (population, bias=True to match population-moment style) + skew_sp = sps.skew(x, bias=True) + kurt_sp = sps.kurtosis(x, fisher=False, bias=True) + + # Compare to SciPy numerically + assert np.isclose(g1_t, skew_sp, rtol=0, atol=5e-3) + assert np.isclose(b2_t, kurt_sp, rtol=0, atol=5e-3) + + # Compare to analytical targets with size-dependent tolerances + tol_skew = 0.02 if abs(skew_true) < 0.5 else 0.05 + tol_kurt = 0.03 if kurt_true < 4 else 0.1 + assert abs(g1_t - skew_true) < tol_skew + assert abs(b2_t - kurt_true) < tol_kurt + + +def test_kurtosis_bias_fisher_combinations(): + """Test that all combinations of bias and fisher match scipy.stats.kurtosis""" + rng = np.random.default_rng(42) + x = rng.normal(0, 1, 10000) + + t = _tally_from_data(x, higher_moments=True, normality=False) # Test all four combinations + # 1. bias=True, fisher=False (Pearson's kurtosis, b2) + b2_tally = t.kurtosis(bias=True, fisher=False)[0, 0, 0] + b2_scipy = sps.kurtosis(x, fisher=False, bias=True) + assert np.isclose(b2_tally, b2_scipy, rtol=0, atol=1e-10) + assert np.isclose(b2_tally, 3.0, rtol=0.05, atol=0.1) # Should be ~3 for normal + + # 2. bias=True, fisher=True (excess kurtosis, g2) + g2_tally = t.kurtosis(bias=True, fisher=True)[0, 0, 0] + g2_scipy = sps.kurtosis(x, fisher=True, bias=True) + assert np.isclose(g2_tally, g2_scipy, rtol=0, atol=1e-10) + assert np.isclose(g2_tally, 0.0, rtol=0, atol=0.1) # Should be ~0 for normal + assert np.isclose(g2_tally, b2_tally - 3.0, rtol=0, atol=1e-10) # g2 = b2 - 3 + + # 3. bias=False, fisher=True (adjusted excess kurtosis, G2) + G2_tally = t.kurtosis(bias=False, fisher=True)[0, 0, 0] + G2_tally_default = t.kurtosis()[0, 0, 0] # Should be same as default + G2_scipy = sps.kurtosis(x, fisher=True, bias=False) + assert np.isclose(G2_tally, G2_tally_default, rtol=0, atol=1e-10) + assert np.isclose(G2_tally, G2_scipy, rtol=0, atol=1e-10) + assert np.isclose(G2_tally, 0.0, rtol=0, atol=0.1) # Should be ~0 for normal + + # 4. bias=False, fisher=False (adjusted Pearson's kurtosis) + adj_b2_tally = t.kurtosis(bias=False, fisher=False)[0, 0, 0] + adj_b2_scipy = sps.kurtosis(x, fisher=False, bias=False) + assert np.isclose(adj_b2_tally, adj_b2_scipy, rtol=0, atol=1e-10) + assert np.isclose(adj_b2_tally, 3.0, rtol=0.05, atol=0.1) # Should be ~3 for normal + assert np.isclose(adj_b2_tally, G2_tally + 3.0, rtol=0, atol=1e-10) # adj_b2 = G2 + 3 + + +def test_ztests_scipy_comparison(): + rng = np.random.default_rng(987) + x_norm = rng.normal(size=50_000) + x_exp = rng.exponential(size=50_000) + + # -------- Normal dataset (should not reject) -------- + t0 = _tally_from_data(x_norm, higher_moments=True, normality=True) + Zb1_0, p_skew_0 = t0.skewtest(alternative="two-sided") + Zb2_0, p_kurt_0 = t0.kurtosistest(alternative="two-sided") + K2_0, p_omni_0 = t0.normaltest(alternative="two-sided") + + Zb1_0 = Zb1_0.ravel()[0] + p_skew_0 = p_skew_0.ravel()[0] + Zb2_0 = Zb2_0.ravel()[0] + p_kurt_0 = p_kurt_0.ravel()[0] + K2_0 = K2_0.ravel()[0] + p_omni_0 = p_omni_0.ravel()[0] + + z_skew_sp0, p_skew_sp0 = sps.skewtest(x_norm) + z_kurt_sp0, p_kurt_sp0 = sps.kurtosistest(x_norm) + k2_sp0, p_omni_sp0 = sps.normaltest(x_norm) + + assert np.isclose(Zb1_0, z_skew_sp0, atol=0.15) + assert np.isclose(Zb2_0, z_kurt_sp0, atol=0.15) + assert np.isclose(K2_0, k2_sp0, atol=0.30) + assert np.isclose(p_skew_0, p_skew_sp0, atol=5e-3) + assert np.isclose(p_kurt_0, p_kurt_sp0, atol=5e-3) + assert np.isclose(p_omni_0, p_omni_sp0, atol=5e-3) + + # -------- Exponential dataset (should strongly reject) -------- + t1 = _tally_from_data(x_exp, higher_moments=True, normality=True) + + Zb1_1, p_skew_1 = t1.skewtest(alternative="two-sided") + Zb2_1, p_kurt_1 = t1.kurtosistest(alternative="two-sided") + K2_1, p_omni_1 = t1.normaltest(alternative="two-sided") + + Zb1_1 = Zb1_1.ravel()[0] + p_skew_1 = p_skew_1.ravel()[0] + Zb2_1 = Zb2_1.ravel()[0] + p_kurt_1 = p_kurt_1.ravel()[0] + K2_1 = K2_1.ravel()[0] + p_omni_1 = p_omni_1.ravel()[0] + + z_skew_sp1, p_skew_sp1 = sps.skewtest(x_exp) + z_kurt_sp1, p_kurt_sp1 = sps.kurtosistest(x_exp) + k2_sp1, p_omni_sp1 = sps.normaltest(x_exp) + + # Both pipelines should reject very strongly + assert p_skew_1 < 1e-6 and p_skew_sp1 < 1e-6 + assert p_kurt_1 < 1e-6 and p_kurt_sp1 < 1e-6 + assert p_omni_1 < 1e-6 and p_omni_sp1 < 1e-6 + + # Right-skewed and heavy-tailed → large positive Z-statistics + assert Zb1_1 > 30 and z_skew_sp1 > 30 + assert Zb2_1 > 30 and z_kurt_sp1 > 30 + assert K2_1 > 2000 and k2_sp1 > 2000 + +def test_vov_stochastic(sphere_model, run_in_tmpdir): + tally = openmc.Tally(name="test tally") + ef = openmc.EnergyFilter([0.0, 0.1, 1.0, 10.0e6]) + mesh = openmc.RegularMesh.from_domain(sphere_model.geometry, (2, 2, 2)) + mf = openmc.MeshFilter(mesh) + tally.filters = [ef, mf] + tally.scores = ["flux", "absorption", "fission", "scatter"] + tally.higher_moments = True + sphere_model.tallies = [tally] + + sp_file = sphere_model.run(apply_tally_results=True) + + assert tally._mean is None + assert tally._std_dev is None + assert tally._sum is None + assert tally._sum_sq is None + assert tally._sum_third is None + assert tally._sum_fourth is None + assert tally._num_realizations == 0 + assert tally._sp_filename == sp_file + + with openmc.StatePoint(sp_file) as sp: + assert tally in sp.tallies.values() + sp_tally = sp.tallies[tally.id] + + assert np.all(sp_tally.std_dev == tally.std_dev) + assert np.all(sp_tally.mean == tally.mean) + assert np.all(sp_tally.vov == tally.vov) + assert sp_tally.nuclides == tally.nuclides + + n = sp_tally.num_realizations + mean = sp_tally.mean + sum_ = sp_tally._sum + sum_sq = sp_tally._sum_sq + sum_third = sp_tally._sum_third + sum_fourth = sp_tally._sum_fourth + + expected_vov = np.zeros_like(mean) + nonzero = np.abs(mean) > 0 + + num = (sum_fourth - (4.0*sum_third*sum_)/n + (6.0*sum_sq*sum_**2)/(n**2) + - (3.0*sum_**4)/(n**3)) + den = (sum_sq - (1.0/n)*sum_**2)**2 + + expected_vov[nonzero] = num[nonzero]/den[nonzero] - 1.0/n + + assert np.allclose(expected_vov, sp_tally.vov, rtol=1e-7, atol=0.0) From 4e24c2d933dcf92b4ddb51dfca362a20ef82f2f6 Mon Sep 17 00:00:00 2001 From: April Novak Date: Wed, 12 Nov 2025 15:59:45 -0600 Subject: [PATCH 151/373] Update documentation for particle tracks (#3627) Co-authored-by: Paul Romano --- docs/source/usersguide/processing.rst | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/docs/source/usersguide/processing.rst b/docs/source/usersguide/processing.rst index 8b5ae53fa..fe6ab0826 100644 --- a/docs/source/usersguide/processing.rst +++ b/docs/source/usersguide/processing.rst @@ -68,17 +68,17 @@ generation, and particle number of the desired particle. For example, to create a track file for particle 4 of batch 1 and generation 2:: settings = openmc.Settings() - settings.track = (1, 2, 4) + settings.track = [(1, 2, 4)] -To specify multiple particles, the length of the iterable should be a multiple -of three, e.g., if we wanted particles 3 and 4 from batch 1 and generation 2:: +To specify multiple particles, specify a list of tuples, e.g., if we wanted +particles 3 and 4 from batch 1 and generation 2:: - settings.track = (1, 2, 3, 1, 2, 4) + settings.track = [(1, 2, 3), (1, 2, 4)] -After running OpenMC, the working directory will contain a file of the form -"track_(batch #)_(generation #)_(particle #).h5" for each particle tracked. -These track files can be converted into VTK poly data files with the -:class:`openmc.Tracks` class. +After running OpenMC (now, without the ``-t`` argument), the working directory +will contain a file named `tracks.h5`, which contains a collection of particle +tracks. These track files can be converted into VTK poly data files or +matplotlib plots with the :class:`openmc.Tracks` class. ---------------------- Source Site Processing From 50bb0df191053e6fc58b9d779022402ac159115e Mon Sep 17 00:00:00 2001 From: Lorenzo Chierici Date: Wed, 12 Nov 2025 23:45:48 +0100 Subject: [PATCH 152/373] depletion-thermochemistry: Redox control transfer rates (#2783) Co-authored-by: Gavin Ridley Co-authored-by: Paul Romano --- openmc/deplete/abc.py | 30 ++++++++++ openmc/deplete/chain.py | 54 ++++++++++++++++++ openmc/deplete/pool.py | 13 +++++ openmc/deplete/transfer_rates.py | 43 +++++++++++++- .../ref_depletion_with_ext_source.h5 | Bin 37328 -> 37328 bytes .../ref_depletion_with_feed.h5 | Bin 37328 -> 37328 bytes .../ref_depletion_with_redox.h5 | Bin 0 -> 37328 bytes .../ref_depletion_with_removal.h5 | Bin 37328 -> 37328 bytes .../ref_depletion_with_removal_and_redox.h5 | Bin 0 -> 37328 bytes .../ref_depletion_with_transfer.h5 | Bin 37328 -> 37328 bytes .../ref_depletion_with_transfer_and_redox.h5 | Bin 0 -> 37328 bytes .../ref_no_depletion_only_feed.h5 | Bin 37328 -> 37328 bytes .../ref_no_depletion_only_removal.h5 | Bin 37328 -> 37328 bytes .../ref_no_depletion_with_ext_source.h5 | Bin 37328 -> 37328 bytes .../ref_no_depletion_with_transfer.h5 | Bin 37328 -> 37328 bytes .../deplete_with_transfer_rates/test.py | 22 ++++--- .../unit_tests/test_deplete_transfer_rates.py | 32 +++++++++++ 17 files changed, 185 insertions(+), 9 deletions(-) create mode 100644 tests/regression_tests/deplete_with_transfer_rates/ref_depletion_with_redox.h5 create mode 100644 tests/regression_tests/deplete_with_transfer_rates/ref_depletion_with_removal_and_redox.h5 create mode 100644 tests/regression_tests/deplete_with_transfer_rates/ref_depletion_with_transfer_and_redox.h5 diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index c5a6219c7..fb18d86af 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -1013,6 +1013,36 @@ class Integrator(ABC): material, composition, rate, rate_units, timesteps) + def add_redox(self, material, buffer, oxidation_states, timesteps=None): + """Add redox control to depletable material. + + Parameters + ---------- + material : openmc.Material or str or int + Depletable material + buffer : dict + Dictionary of buffer nuclides used to maintain redox balance. Keys + are nuclide names (strings) and values are their respective + fractions (float) that collectively sum to 1. + oxidation_states : dict + User-defined oxidation states for elements. Keys are element symbols + (e.g., 'H', 'He'), and values are their corresponding oxidation + states as integers (e.g., +1, 0). + timesteps : list of int, optional + List of timestep indices where to set external source rates. + Defaults to None, which means the external source rate is set for + all timesteps. + """ + if self.transfer_rates is None: + if hasattr(self.operator, 'model'): + materials = self.operator.model.materials + elif hasattr(self.operator, 'materials'): + materials = self.operator.materials + self.transfer_rates = TransferRates( + self.operator, materials, len(self.timesteps)) + + self.transfer_rates.set_redox(material, buffer, oxidation_states, timesteps) + @add_params class SIIntegrator(Integrator): r"""Abstract class for the Stochastic Implicit Euler integrators diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index ac5c02aa5..f34416d56 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -7,6 +7,7 @@ loaded from an .xml file and all the nuclides are linked together. from io import StringIO from itertools import chain import math +import numpy as np import re from collections import defaultdict, namedtuple from collections.abc import Mapping, Iterable @@ -714,6 +715,59 @@ class Chain: # Return CSC representation instead of DOK return sp.csc_matrix((vals, (rows, cols)), shape=(n, n)) + def add_redox_term(self, matrix, buffer, oxidation_states): + """Adds a redox term to the depletion matrix from data contained in + the matrix itself and a few user-inputs. + + The redox term to add to the buffer nuclide :math:`N_j` can be written + as: :math:`\frac{dN_j(t)}{dt} = + \cdots - \frac{1}{OS_j}\sum_i N_i a_{ij} \cdot OS_i ` + + where :math:`OS` is the oxidation states vector and `a_{ij}` the + corresponding term in the Bateman matrix. + + Parameters + ---------- + matrix : scipy.sparse.csc_matrix + Sparse matrix representing depletion + buffer : dict + Dictionary of buffer nuclides used to maintain anoins net balance. + Keys are nuclide names (strings) and values are their respective + fractions (float) that collectively sum to 1. + oxidation_states : dict + User-defined oxidation states for elements. Keys are element symbols + (e.g., 'H', 'He'), and values are their corresponding oxidation + states as integers (e.g., +1, 0). + Returns + ------- + matrix : scipy.sparse.csc_matrix + Sparse matrix with redox term added + """ + # Elements list with the same size as self.nuclides + elements = [re.split(r'\d+', nuc.name)[0] for nuc in self.nuclides] + + # Match oxidation states with all elements and add 0 if not data + os = np.array([oxidation_states[elm] if elm in oxidation_states else 0 + for elm in elements]) + + # Buffer idx with nuclide index as value + buffer_idx = {nuc: self.nuclide_dict[nuc] for nuc in buffer} + array = matrix.toarray() + redox_change = np.array([]) + + # calculate the redox array + for i in range(len(self)): + # Net redox impact of reaction: multiply the i-th column of the + # depletion matrix by the oxidation states + redox_change = np.append(redox_change, sum(array[:, i]*os)) + + # Subtract redox vector to the buffer nuclides in the matrix scaling by + # their respective oxidation states + for nuc, idx in buffer_idx.items(): + array[idx] -= redox_change * buffer[nuc] / os[idx] + + return sp.csc_matrix(array) + def form_rr_term(self, tr_rates, current_timestep, mats): """Function to form the transfer rate term matrices. diff --git a/openmc/deplete/pool.py b/openmc/deplete/pool.py index 03b050af3..aa348c02a 100644 --- a/openmc/deplete/pool.py +++ b/openmc/deplete/pool.py @@ -109,6 +109,13 @@ def deplete(func, chain, n, rates, dt, current_timestep=None, matrix_func=None, matrices = [matrix - transfer for (matrix, transfer) in zip(matrices, transfers)] + if transfer_rates.redox: + for mat_idx, mat_id in enumerate(transfer_rates.local_mats): + if mat_id in transfer_rates.redox: + matrices[mat_idx] = chain.add_redox_term(matrices[mat_idx], + transfer_rates.redox[mat_id][0], + transfer_rates.redox[mat_id][1]) + if current_timestep in transfer_rates.index_transfer: # Gather all on comm.rank 0 matrices = comm.gather(matrices) @@ -125,6 +132,12 @@ def deplete(func, chain, n, rates, dt, current_timestep=None, matrix_func=None, transfer_matrix = chain.form_rr_term(transfer_rates, current_timestep, mat_pair) + + # check if destination material has a redox control + if mat_pair[0] in transfer_rates.redox: + transfer_matrix = chain.add_redox_term(transfer_matrix, + transfer_rates.redox[mat_pair[0]][0], + transfer_rates.redox[mat_pair[0]][1]) transfer_pair[mat_pair] = transfer_matrix # Combine all matrices together in a single matrix of matrices diff --git a/openmc/deplete/transfer_rates.py b/openmc/deplete/transfer_rates.py index 4f2b9aba5..ea9fc9185 100644 --- a/openmc/deplete/transfer_rates.py +++ b/openmc/deplete/transfer_rates.py @@ -49,9 +49,10 @@ class ExternalRates: self.local_mats = operator.local_mats self.number_of_timesteps = number_of_timesteps - # initialize transfer rates container dict + #initialize transfer rates container dict self.external_rates = {mat: defaultdict(list) for mat in self.burnable_mats} self.external_timesteps = [] + self.redox = {} def _get_material_id(self, val): """Helper method for getting material id from Material obj or name. @@ -300,6 +301,46 @@ class TransferRates(ExternalRates): self.external_timesteps = np.unique(np.concatenate( [self.external_timesteps, timesteps])) + def set_redox(self, material, buffer, oxidation_states, timesteps=None): + """Add redox control to depletable material. + + Parameters + ---------- + material : openmc.Material or str or int + Depletable material + buffer : dict + Dictionary of buffer nuclides used to maintain redox balance. + Keys are nuclide names (strings) and values are their respective + fractions (float) that collectively sum to 1. + oxidation_states : dict + User-defined oxidation states for elements. + Keys are element symbols (e.g., 'H', 'He'), and values are their + corresponding oxidation states as integers (e.g., +1, 0). + timesteps : list of int, optional + List of timestep indices where to set external source rates. + Defaults to None, which means the external source rate is set for + all timesteps. + + """ + material_id = self._get_material_id(material) + if timesteps is not None: + for timestep in timesteps: + check_value('timestep', timestep, range(self.number_of_timesteps)) + timesteps = np.array(timesteps) + else: + timesteps = np.arange(self.number_of_timesteps) + #Check nuclides in buffer exist + for nuc in buffer: + if nuc not in self.chain_nuclides: + raise ValueError(f'{nuc} is not a valid nuclide.') + # Checks element in oxidation states exist + for elm in oxidation_states: + if elm not in ELEMENT_SYMBOL.values(): + raise ValueError(f'{elm} is not a valid element.') + + self.redox[material_id] = (buffer, oxidation_states) + self.external_timesteps = np.unique(np.concatenate( + [self.external_timesteps, timesteps])) class ExternalSourceRates(ExternalRates): """Class for defining external source rates. diff --git 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zq$)i7`CWGXU!HFJ#o(1io>twT87~yPf3$sxuK&h=C%e{MIHJo9c@?uyzP? zo-e*upvzmk7Crxu=9Rjpykxczpo11d+hPaJ?rNOK3WvHuj#LCf$R+r zei+}f94lM242tgqwOAD!#`(3{tB>8_avhpg|0*?XVqjC{Cu&)4$X-Z-2Q`0UK^ z37hx*wc5C&_&RaaSvc~m+!B*)R6zg8sFK*x6a;uius)TPcP`YYoX8n!k;T#-MPN0KR@|I z%A3p=E=@bM=dCl|3tRiVoBHSK{g2*v<&I}-Q*>Pa^K|#04sL1F*LU9OS(n}mF4pxA zyu0}Ji3?xU Date: Thu, 13 Nov 2025 21:35:33 +0100 Subject: [PATCH 153/373] Addition of a collision tracking feature (#3417) Co-authored-by: Paul Romano --- CMakeLists.txt | 1 + docs/source/io_formats/collision_track.rst | 46 ++++ docs/source/io_formats/index.rst | 1 + docs/source/io_formats/settings.rst | 79 ++++++ docs/source/pythonapi/base.rst | 3 + docs/source/usersguide/settings.rst | 56 ++++ include/openmc/bank.h | 2 + include/openmc/bank_io.h | 103 +++++++ include/openmc/collision_track.h | 23 ++ include/openmc/constants.h | 1 + include/openmc/mcpl_interface.h | 15 ++ include/openmc/message_passing.h | 1 + include/openmc/particle_data.h | 19 ++ include/openmc/settings.h | 20 ++ include/openmc/simulation.h | 1 + include/openmc/urr.h | 8 +- openmc/settings.py | 246 ++++++++++++++--- openmc/source.py | 175 ++++++++++-- src/bank.cpp | 3 + src/collision_track.cpp | 238 ++++++++++++++++ src/finalize.cpp | 5 + src/initialize.cpp | 31 +++ src/mcpl_interface.cpp | 155 +++++++++++ src/message_passing.cpp | 1 + src/particle.cpp | 6 + src/physics.cpp | 5 +- src/settings.cpp | 76 +++++- src/simulation.cpp | 13 +- src/state_point.cpp | 90 +------ .../collision_track/__init__.py | 0 .../case_1_Reactions/inputs_true.dat | 58 ++++ .../case_1_Reactions/results_true.dat | 2 + .../case_2_Cell_ID/inputs_true.dat | 58 ++++ .../case_2_Cell_ID/results_true.dat | 2 + .../case_3_Material_ID/inputs_true.dat | 58 ++++ .../case_3_Material_ID/results_true.dat | 2 + .../case_4_Nuclide_ID/inputs_true.dat | 58 ++++ .../case_4_Nuclide_ID/results_true.dat | 2 + .../case_5_Universe_ID/inputs_true.dat | 59 ++++ .../case_5_Universe_ID/results_true.dat | 2 + .../inputs_true.dat | 58 ++++ .../results_true.dat | 2 + .../inputs_true.dat | 63 +++++ .../results_true.dat | 2 + .../case_8_2threads/inputs_true.dat | 57 ++++ .../case_8_2threads/results_true.dat | 2 + .../regression_tests/collision_track/test.py | 255 ++++++++++++++++++ tests/testing_harness.py | 126 ++++++++- tests/unit_tests/test_collision_track.py | 127 +++++++++ 49 files changed, 2268 insertions(+), 148 deletions(-) create mode 100644 docs/source/io_formats/collision_track.rst create mode 100644 include/openmc/bank_io.h create mode 100644 include/openmc/collision_track.h create mode 100644 src/collision_track.cpp create mode 100644 tests/regression_tests/collision_track/__init__.py create mode 100644 tests/regression_tests/collision_track/case_1_Reactions/inputs_true.dat create mode 100644 tests/regression_tests/collision_track/case_1_Reactions/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_2_Cell_ID/inputs_true.dat create mode 100644 tests/regression_tests/collision_track/case_2_Cell_ID/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_3_Material_ID/inputs_true.dat create mode 100644 tests/regression_tests/collision_track/case_3_Material_ID/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_4_Nuclide_ID/inputs_true.dat create mode 100644 tests/regression_tests/collision_track/case_4_Nuclide_ID/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_5_Universe_ID/inputs_true.dat create mode 100644 tests/regression_tests/collision_track/case_5_Universe_ID/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_6_deposited_energy_threshold/inputs_true.dat create mode 100644 tests/regression_tests/collision_track/case_6_deposited_energy_threshold/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_7_all_parameters_used_together/inputs_true.dat create mode 100644 tests/regression_tests/collision_track/case_7_all_parameters_used_together/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_8_2threads/inputs_true.dat create mode 100644 tests/regression_tests/collision_track/case_8_2threads/results_true.dat create mode 100644 tests/regression_tests/collision_track/test.py create mode 100644 tests/unit_tests/test_collision_track.py diff --git a/CMakeLists.txt b/CMakeLists.txt index 474451c8a..87b8789d1 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -338,6 +338,7 @@ list(APPEND libopenmc_SOURCES src/cell.cpp src/chain.cpp src/cmfd_solver.cpp + src/collision_track.cpp src/cross_sections.cpp src/dagmc.cpp src/distribution.cpp diff --git a/docs/source/io_formats/collision_track.rst b/docs/source/io_formats/collision_track.rst new file mode 100644 index 000000000..a36459754 --- /dev/null +++ b/docs/source/io_formats/collision_track.rst @@ -0,0 +1,46 @@ +.. _io_collision_track: + +=========================== +Collision Track File Format +=========================== + +When collision tracking is enabled with ``mcpl=false`` (the default), OpenMC +writes binary data to an HDF5 file named ``collision_track.h5``. The same data +may also be written after each batch when multiple files are requested +(``collision_track.N.h5``) or when the run is performed in parallel. The file +contains the information needed to reconstruct each recorded collision. + +The current revision of the collision track file format is 1.0. + +**/** + +:Attributes: + - **filetype** (*char[]*) -- String indicating the type of file. + For collision-track files the value is ``"collision_track"``. + +:Datasets: + + - **collision_track_bank** (Compound type) -- Collision information + for each stored event. Each entry in the dataset corresponds to one + collision and contains the following fields: + + - ``r`` (*double[3]*) -- Position of the collision in [cm]. + - ``u`` (*double[3]*) -- Direction unit vector immediately after the collision. + - ``E`` (*double*) -- Incident particle energy before the collision in [eV]. + - ``dE`` (*double*) -- Energy loss over the collision (:math:`E_\text{before} - E_\text{after}`) in [eV]. + - ``time`` (*double*) -- Time of the collision in [s]. + - ``wgt`` (*double*) -- Particle weight at the collision. + - ``event_mt`` (*int*) -- ENDF MT number identifying the reaction. + - ``delayed_group`` (*int*) -- Delayed neutron group index (non-zero for delayed events). + - ``cell_id`` (*int*) -- ID of the cell in which the collision occurred. + - ``nuclide_id`` (*int*) -- ZA identifier of the nuclide (ZZZAAAM format). + - ``material_id`` (*int*) -- ID of the material containing the collision site. + - ``universe_id`` (*int*) -- ID of the universe containing the collision site. + - ``n_collision`` (*int*) -- Collision counter for the particle history. + - ``particle`` (*int*) -- Particle type (0=neutron, 1=photon, 2=electron, 3=positron). + - ``parent_id`` (*int64*) -- Unique ID of the parent particle. + - ``progeny_id`` (*int64*) -- Progeny ID of the particle. + +In an MPI run, OpenMC writes the combined dataset by gathering collision-track +entries from all ranks before flushing them to disk, so the final file appears +as though it were produced serially. diff --git a/docs/source/io_formats/index.rst b/docs/source/io_formats/index.rst index 4bbaa961a..5b4efea66 100644 --- a/docs/source/io_formats/index.rst +++ b/docs/source/io_formats/index.rst @@ -44,6 +44,7 @@ Output Files statepoint source + collision_track summary properties depletion_results diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index 720846c85..b7874fcf2 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -20,6 +20,85 @@ source neutrons. *Default*: None +----------------------------- +```` Element +----------------------------- + +The ```` element indicates to track information about particle +collisions based on a set of criteria and store these events in a file named +``collision_track.h5``. This file records details such as the position of the +interaction, direction of the incoming particle, incident energy and deposited +energy, weight, time of the interaction, and the delayed neutron group (0 for +prompt neutrons). Additional information such as the cell ID, material ID, +universe ID, nuclide ZAID, particle type, and event MT number are also stored. +Users can specify one or more criterion to filter collisions. If no criteria are +specified, it defaults to tracking all collisions across the model. + +.. warning:: + Storing all collisions can be very memory intensive. For more targeted + tracking, users can employ a variety of parameters such as ``cell_ids``, + ``reactions``, ``universe_ids``, ``material_ids``, ``nuclides``, and + ``deposited_E_threshold`` to refine the selection of particle interactions + to be banked. + +This element can contain one or more of the following attributes or +sub-elements: + + :max_collisions: + An integer indicating the maximum number of collisions to be banked per file. + + *Default*: 1000 + + :max_collision_track_files: + An integer indicating the number of collision_track files to be used. + + *Default*: 1 + + :mcpl: + An optional boolean to enable MCPL_-format instead of the native HDF5-based + format. If activated, the output file name and type is changed to + ``collision_track.mcpl``. + + *Default*: false + + .. _MCPL: https://mctools.github.io/mcpl/mcpl.pdf + + :cell_ids: + A list of integers representing cell IDs to define specific cells in which + collisions are to be banked. + + *Default*: None + + :universe_ids: + A list of integers representing the universe IDs to define specific + universes in which collisions are to be banked. + + *Default*: None + + :material_ids: + A list of integers representing the material IDs to define specific + materials in which collisions are to be banked. + + *Default*: None + + :nuclides: + A list of strings representing the nuclide, to define specific + define specific target nuclide collisions to be banked. + + *Default*: None + + :reactions: + A list of integers representing the ENDF-6 format MT numbers or strings + (e.g. (n,fission)) to define specific reaction types to be banked. + + *Default*: None + + :deposited_E_threshold: + A float defining the minimum deposited energy per collision (in eV) to + trigger banking. + + *Default*: 0.0 + ---------------------------------- ```` Element ---------------------------------- diff --git a/docs/source/pythonapi/base.rst b/docs/source/pythonapi/base.rst index 2a9d0876c..ce2f6f0f8 100644 --- a/docs/source/pythonapi/base.rst +++ b/docs/source/pythonapi/base.rst @@ -216,6 +216,9 @@ Post-processing :nosignatures: :template: myfunction.rst + openmc.read_collision_track_file + openmc.read_collision_track_hdf5 + openmc.read_collision_track_mcpl openmc.voxel_to_vtk The following classes and functions are used for functional expansion reconstruction. diff --git a/docs/source/usersguide/settings.rst b/docs/source/usersguide/settings.rst index 1b2d4bc1a..f973f1465 100644 --- a/docs/source/usersguide/settings.rst +++ b/docs/source/usersguide/settings.rst @@ -756,6 +756,62 @@ instance, whereas the :meth:`openmc.Track.filter` method returns a new track_files = [f"tracks_p{rank}.h5" for rank in range(32)] openmc.Tracks.combine(track_files, "tracks.h5") +Collision Track File +--------------------- + +OpenMC can generate a collision track file that contains detailed collision +information (position, direction, energy, deposited energy, time, weight, cell +ID, material ID, universe ID, nuclide ZAID, particle type, particle delayed +group and particle ID) for each particle collision depending on user-defined +parameters. To invoke this feature, set the +:attr:`~openmc.Settings.collision_track` attribute as shown in this example:: + + settings.collision_track = { + "max_collisions": 300, + "reactions": ["(n,fission)", "(n,2n)"], + "material_ids": [1,2], + "nuclides": ["U238", "O16"], + "cell_ids": [5, 12] + } + +In this example, collision track information is written to the +collision_track.h5 file at the end of the simulation. The file contains +300 recorded collisions that occurred in materials with IDs 1 or 2, involving +fission or (n,2n) reactions on the nuclides U-238 or O-16, within cells +with IDs 5 and 12. +The file can be read using :func:`openmc.read_collision_track_file`. +The example below shows how to extract the data from the collision_track +feature and displays the fields stored in the file: + +>>> data = openmc.read_collision_track_file('collision_track.h5') +>>> data.dtype + dtype([('r', [('x', ' source_bank; extern SharedArray surf_source_bank; +extern SharedArray collision_track_bank; + extern SharedArray fission_bank; extern vector> ifp_source_delayed_group_bank; diff --git a/include/openmc/bank_io.h b/include/openmc/bank_io.h new file mode 100644 index 000000000..90ffd820f --- /dev/null +++ b/include/openmc/bank_io.h @@ -0,0 +1,103 @@ +#ifndef OPENMC_BANK_IO_H +#define OPENMC_BANK_IO_H + +#include "hdf5.h" + +#include "openmc/message_passing.h" +#include "openmc/span.h" +#include "openmc/vector.h" + +#include + +#ifdef OPENMC_MPI +#include +#endif + +namespace openmc { + +template +void write_bank_dataset(const char* dataset_name, hid_t group_id, + span bank, const vector& bank_index, hid_t banktype +#ifdef OPENMC_MPI + , + MPI_Datatype mpi_dtype +#endif +) +{ + int64_t dims_size = bank_index.back(); + int64_t count_size = bank_index[mpi::rank + 1] - bank_index[mpi::rank]; + +#ifdef PHDF5 + hsize_t dims[] {static_cast(dims_size)}; + hid_t dspace = H5Screate_simple(1, dims, nullptr); + hid_t dset = H5Dcreate(group_id, dataset_name, banktype, dspace, H5P_DEFAULT, + H5P_DEFAULT, H5P_DEFAULT); + + hsize_t count[] {static_cast(count_size)}; + hid_t memspace = H5Screate_simple(1, count, nullptr); + + hsize_t start[] {static_cast(bank_index[mpi::rank])}; + H5Sselect_hyperslab(dspace, H5S_SELECT_SET, start, nullptr, count, nullptr); + + hid_t plist = H5Pcreate(H5P_DATASET_XFER); + H5Pset_dxpl_mpio(plist, H5FD_MPIO_COLLECTIVE); + + H5Dwrite(dset, banktype, memspace, dspace, plist, bank.data()); + + H5Sclose(dspace); + H5Sclose(memspace); + H5Dclose(dset); + H5Pclose(plist); +#else + if (mpi::master) { + hsize_t dims[] {static_cast(dims_size)}; + hid_t dspace = H5Screate_simple(1, dims, nullptr); + hid_t dset = H5Dcreate(group_id, dataset_name, banktype, dspace, + H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); + +#ifdef OPENMC_MPI + vector temp_bank {bank.begin(), bank.end()}; +#endif + + for (int i = 0; i < mpi::n_procs; ++i) { + hsize_t count[] {static_cast(bank_index[i + 1] - bank_index[i])}; + hid_t memspace = H5Screate_simple(1, count, nullptr); + +#ifdef OPENMC_MPI + if (i > 0) { + MPI_Recv(bank.data(), count[0], mpi_dtype, i, i, mpi::intracomm, + MPI_STATUS_IGNORE); + } +#endif + + hid_t dspace_rank = H5Dget_space(dset); + hsize_t start[] {static_cast(bank_index[i])}; + H5Sselect_hyperslab( + dspace_rank, H5S_SELECT_SET, start, nullptr, count, nullptr); + + H5Dwrite(dset, banktype, memspace, dspace_rank, H5P_DEFAULT, bank.data()); + + H5Sclose(memspace); + H5Sclose(dspace_rank); + } + + H5Dclose(dset); + +#ifdef OPENMC_MPI + std::copy(temp_bank.begin(), temp_bank.end(), bank.begin()); +#endif + } +#ifdef OPENMC_MPI + else { + if (!bank.empty()) { + MPI_Send( + bank.data(), bank.size(), mpi_dtype, 0, mpi::rank, mpi::intracomm); + } + } +#endif +#endif +} + +} // namespace openmc + +#endif // OPENMC_BANK_IO_H diff --git a/include/openmc/collision_track.h b/include/openmc/collision_track.h new file mode 100644 index 000000000..208b8f6e1 --- /dev/null +++ b/include/openmc/collision_track.h @@ -0,0 +1,23 @@ +#ifndef OPENMC_COLLISION_TRACK_H +#define OPENMC_COLLISION_TRACK_H + +#include + +namespace openmc { + +class Particle; + +//! Reserve space in the collision track bank according to user settings. +void collision_track_reserve_bank(); + +//! Write collision track data to disk when the bank is full or the batch ends. +void collision_track_flush_bank(); + +//! Record the current particle as a collision-track entry when applicable. +//! +//! \param particle Particle whose collision should be recorded if eligible +void collision_track_record(Particle& particle); + +} // namespace openmc + +#endif // OPENMC_COLLISION_TRACK_H diff --git a/include/openmc/constants.h b/include/openmc/constants.h index b66193481..bba260c3a 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -34,6 +34,7 @@ constexpr array VERSION_VOXEL {2, 0}; constexpr array VERSION_MGXS_LIBRARY {1, 0}; constexpr array VERSION_PROPERTIES {1, 1}; constexpr array VERSION_WEIGHT_WINDOWS {1, 0}; +constexpr array VERSION_COLLISION_TRACK {1, 0}; // ============================================================================ // ADJUSTABLE PARAMETERS diff --git a/include/openmc/mcpl_interface.h b/include/openmc/mcpl_interface.h index a76d72e64..a9cce3e69 100644 --- a/include/openmc/mcpl_interface.h +++ b/include/openmc/mcpl_interface.h @@ -38,6 +38,21 @@ vector mcpl_source_sites(std::string path); void write_mcpl_source_point(const char* filename, span source_bank, const vector& bank_index); +//! Write an MCPL collision track file +//! +//! This function writes collision track data to an MCPL file. Additional +//! collision-specific metadata (such as energy deposition, material info, etc.) +//! is stored in the file header as blob data. +//! +//! \param[in] filename Path to MCPL file +//! \param[in] collision_track_bank Vector of CollisionTrackSites to write to +//! file for this MPI rank. +//! \param[in] bank_index Pointer to vector of site index ranges over all +//! MPI ranks. +void write_mcpl_collision_track(const char* filename, + span collision_track_bank, + const vector& bank_index); + //! Check if MCPL functionality is available bool is_mcpl_interface_available(); diff --git a/include/openmc/message_passing.h b/include/openmc/message_passing.h index a1641a906..ce993776b 100644 --- a/include/openmc/message_passing.h +++ b/include/openmc/message_passing.h @@ -18,6 +18,7 @@ extern bool master; #ifdef OPENMC_MPI extern MPI_Datatype source_site; +extern MPI_Datatype collision_track_site; extern MPI_Comm intracomm; #endif diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index 5383487d4..fdacfa765 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -56,6 +56,25 @@ struct SourceSite { int64_t progeny_id; }; +struct CollisionTrackSite { + Position r; + Direction u; + double E; + double dE; + double time {0.0}; + double wgt {1.0}; + int event_mt {0}; + int delayed_group {0}; + int cell_id {0}; + int nuclide_id; + int material_id {0}; + int universe_id {0}; + int n_collision {0}; + ParticleType particle; + int64_t parent_id; + int64_t progeny_id; +}; + //! State of a particle used for particle track files struct TrackState { Position r; //!< Position in [cm] diff --git a/include/openmc/settings.h b/include/openmc/settings.h index 78bfa088e..b369c99fe 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -32,6 +32,24 @@ enum class IFPParameter { GenerationTime, }; +struct CollisionTrackConfig { + bool mcpl_write {false}; //!< Write collision tracks using MCPL? + std::unordered_set + cell_ids; //!< Cell ids where collisions will be written + std::unordered_set + mt_numbers; //!< MT Numbers where collisions will be written + std::unordered_set + universe_ids; //!< Universe IDs where collisions will be written + std::unordered_set + material_ids; //!< Material IDs where collisions will be written + std::unordered_set + nuclides; //!< Nuclides where collisions will be written + double deposited_energy_threshold {0.0}; //!< Minimum deposited energy [eV] + int64_t max_collisions { + 1000}; //!< Maximum events recorded per collision track file + int64_t max_files {1}; //!< Maximum number of collision track files +}; + //============================================================================== // Global variable declarations //============================================================================== @@ -41,6 +59,7 @@ namespace settings { // Boolean flags extern bool assume_separate; //!< assume tallies are spatially separate? extern bool check_overlaps; //!< check overlaps in geometry? +extern bool collision_track; //!< flag to use collision track feature? extern bool confidence_intervals; //!< use confidence intervals for results? extern bool create_fission_neutrons; //!< create fission neutrons (fixed source)? @@ -145,6 +164,7 @@ extern std::unordered_set statepoint_batch; //!< Batches when state should be written extern std::unordered_set source_write_surf_id; //!< Surface ids where sources will be written +extern CollisionTrackConfig collision_track_config; extern double source_rejection_fraction; //!< Minimum fraction of source sites //!< that must be accepted extern double free_gas_threshold; //!< Threshold multiplier for free gas diff --git a/include/openmc/simulation.h b/include/openmc/simulation.h index 3e4e24e1d..9a6cf1b21 100644 --- a/include/openmc/simulation.h +++ b/include/openmc/simulation.h @@ -22,6 +22,7 @@ constexpr int STATUS_EXIT_ON_TRIGGER {2}; namespace simulation { +extern int ct_current_file; //!< current collision track file index extern "C" int current_batch; //!< current batch extern "C" int current_gen; //!< current fission generation extern "C" bool initialized; //!< has simulation been initialized? diff --git a/include/openmc/urr.h b/include/openmc/urr.h index 3978c7b86..1e6037158 100644 --- a/include/openmc/urr.h +++ b/include/openmc/urr.h @@ -27,10 +27,10 @@ public: double heating; }; - Interpolation interp_; //!< interpolation type - int inelastic_flag_; //!< inelastic competition flag - int absorption_flag_; //!< other absorption flag - bool multiply_smooth_; //!< multiply by smooth cross section? + Interpolation interp_; //!< interpolation type + int inelastic_flag_; //!< inelastic competition flag + int absorption_flag_; //!< other absorption flag + bool multiply_smooth_; //!< multiply by smooth cross section? vector energy_; //!< incident energies auto n_energy() const { return energy_.size(); } diff --git a/openmc/settings.py b/openmc/settings.py index 2f8a2b124..43c1fe069 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -6,7 +6,7 @@ from numbers import Integral, Real from pathlib import Path import lxml.etree as ET - +import warnings import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike @@ -47,6 +47,21 @@ class Settings: half-width of the 95% two-sided confidence interval. If False, uncertainties on tally results will be reported as the sample standard deviation. + collision_track : dict + Options for writing collision information. Acceptable keys are: + + :max_collisions: Maximum number of collisions to be banked per file. (int) + :max_collision_track_files: Maximum number of collision_track files. (int) + :mcpl: Output in the form of an MCPL-file. (bool) + :cell_ids: List of cell IDs to define cells in which collisions should be banked. (list of int) + :universe_ids: List of universe IDs to define universes in which collisions should be banked. (list of int) + :material_ids: List of material IDs to define materials in which collisions should be banked. (list of int) + :nuclides: List of nuclides to define nuclides in which collisions should be banked. + (ex: ["I135m", "U233"] ). (list of str) + :reactions: List of reaction to define specific reactions that should be banked + (ex: ["(n,fission)", 2, "(n,2n)"] ). (list of str or int) + :deposited_E_threshold: Number to define the minimum deposited energy during + per collision to trigger banking. (float) create_fission_neutrons : bool Indicate whether fission neutrons should be created or not. cutoff : dict @@ -395,6 +410,9 @@ class Settings: # Iterated Fission Probability self._ifp_n_generation = None + # Collision track feature + self._collision_track = {} + # Output options self._statepoint = {} self._sourcepoint = {} @@ -434,7 +452,8 @@ class Settings: self._max_particle_events = None self._write_initial_source = None self._weight_windows = WeightWindowsList() - self._weight_window_generators = cv.CheckedList(WeightWindowGenerator, 'weight window generators') + self._weight_window_generators = cv.CheckedList( + WeightWindowGenerator, 'weight window generators') self._weight_windows_on = None self._weight_windows_file = None self._weight_window_checkpoints = {} @@ -475,8 +494,9 @@ class Settings: @generations_per_batch.setter def generations_per_batch(self, generations_per_batch: int): - cv.check_type('generations per patch', generations_per_batch, Integral) - cv.check_greater_than('generations per batch', generations_per_batch, 0) + cv.check_type('generations per batch', generations_per_batch, Integral) + cv.check_greater_than('generations per batch', + generations_per_batch, 0) self._generations_per_batch = generations_per_batch @property @@ -506,7 +526,8 @@ class Settings: @rel_max_lost_particles.setter def rel_max_lost_particles(self, rel_max_lost_particles: float): cv.check_type('rel_max_lost_particles', rel_max_lost_particles, Real) - cv.check_greater_than('rel_max_lost_particles', rel_max_lost_particles, 0) + cv.check_greater_than('rel_max_lost_particles', + rel_max_lost_particles, 0) cv.check_less_than('rel_max_lost_particles', rel_max_lost_particles, 1) self._rel_max_lost_particles = rel_max_lost_particles @@ -516,8 +537,10 @@ class Settings: @max_write_lost_particles.setter def max_write_lost_particles(self, max_write_lost_particles: int): - cv.check_type('max_write_lost_particles', max_write_lost_particles, Integral) - cv.check_greater_than('max_write_lost_particles', max_write_lost_particles, 0) + cv.check_type('max_write_lost_particles', + max_write_lost_particles, Integral) + cv.check_greater_than('max_write_lost_particles', + max_write_lost_particles, 0) self._max_write_lost_particles = max_write_lost_particles @property @@ -538,12 +561,12 @@ class Settings: def keff_trigger(self, keff_trigger: dict): if not isinstance(keff_trigger, dict): msg = f'Unable to set a trigger on keff from "{keff_trigger}" ' \ - 'which is not a Python dictionary' + 'which is not a Python dictionary' raise ValueError(msg) elif 'type' not in keff_trigger: msg = f'Unable to set a trigger on keff from "{keff_trigger}" ' \ - 'which does not have a "type" key' + 'which does not have a "type" key' raise ValueError(msg) elif keff_trigger['type'] not in ['variance', 'std_dev', 'rel_err']: @@ -553,7 +576,7 @@ class Settings: elif 'threshold' not in keff_trigger: msg = f'Unable to set a trigger on keff from "{keff_trigger}" ' \ - 'which does not have a "threshold" key' + 'which does not have a "threshold" key' raise ValueError(msg) elif not isinstance(keff_trigger['threshold'], Real): @@ -570,7 +593,7 @@ class Settings: @energy_mode.setter def energy_mode(self, energy_mode: str): cv.check_value('energy mode', energy_mode, - ['continuous-energy', 'multi-group']) + ['continuous-energy', 'multi-group']) self._energy_mode = energy_mode @property @@ -593,7 +616,8 @@ class Settings: def source(self, source: SourceBase | Iterable[SourceBase]): if not isinstance(source, MutableSequence): source = [source] - self._source = cv.CheckedList(SourceBase, 'source distributions', source) + self._source = cv.CheckedList( + SourceBase, 'source distributions', source) @property def confidence_intervals(self) -> bool: @@ -610,7 +634,8 @@ class Settings: @electron_treatment.setter def electron_treatment(self, electron_treatment: str): - cv.check_value('electron treatment', electron_treatment, ['led', 'ttb']) + cv.check_value('electron treatment', + electron_treatment, ['led', 'ttb']) self._electron_treatment = electron_treatment @property @@ -704,7 +729,8 @@ class Settings: @trigger_max_batches.setter def trigger_max_batches(self, trigger_max_batches: int): cv.check_type('trigger maximum batches', trigger_max_batches, Integral) - cv.check_greater_than('trigger maximum batches', trigger_max_batches, 0) + cv.check_greater_than('trigger maximum batches', + trigger_max_batches, 0) self._trigger_max_batches = trigger_max_batches @property @@ -713,8 +739,10 @@ class Settings: @trigger_batch_interval.setter def trigger_batch_interval(self, trigger_batch_interval: int): - cv.check_type('trigger batch interval', trigger_batch_interval, Integral) - cv.check_greater_than('trigger batch interval', trigger_batch_interval, 0) + cv.check_type('trigger batch interval', + trigger_batch_interval, Integral) + cv.check_greater_than('trigger batch interval', + trigger_batch_interval, 0) self._trigger_batch_interval = trigger_batch_interval @property @@ -798,19 +826,22 @@ class Settings: @surf_source_write.setter def surf_source_write(self, surf_source_write: dict): - cv.check_type("surface source writing options", surf_source_write, Mapping) + cv.check_type("surface source writing options", + surf_source_write, Mapping) for key, value in surf_source_write.items(): cv.check_value( "surface source writing key", key, - ("surface_ids", "max_particles", "max_source_files", "mcpl", "cell", "cellfrom", "cellto"), + ("surface_ids", "max_particles", "max_source_files", + "mcpl", "cell", "cellfrom", "cellto"), ) if key == "surface_ids": cv.check_type( "surface ids for source banking", value, Iterable, Integral ) for surf_id in value: - cv.check_greater_than("surface id for source banking", surf_id, 0) + cv.check_greater_than( + "surface id for source banking", surf_id, 0) elif key == "mcpl": cv.check_type("write to an MCPL-format file", value, bool) @@ -827,6 +858,79 @@ class Settings: self._surf_source_write = surf_source_write + @property + def collision_track(self) -> dict: + return self._collision_track + + @collision_track.setter + def collision_track(self, collision_track: dict): + cv.check_type('Collision tracking options', collision_track, Mapping) + for key, value in collision_track.items(): + cv.check_value('collision_track key', key, + ('cell_ids', 'reactions', 'universe_ids', 'material_ids', 'nuclides', + 'deposited_E_threshold', 'max_collisions', 'max_collision_track_files', 'mcpl')) + if key == 'cell_ids': + cv.check_type('cell ids for collision tracking data banking', value, + Iterable, Integral) + for cell_id in value: + cv.check_greater_than('cell id for collision tracking data banking', + cell_id, 0) + elif key == 'reactions': + cv.check_type('MT numbers for collision tracking data banking', value, + Iterable) + for reaction in value: + if isinstance(reaction, int): + cv.check_greater_than( + 'MT number for collision tracking data banking', reaction, 0 + ) + elif isinstance(reaction, str): + # check against allowed strings? so far let C++ code handle it + pass + else: + raise TypeError( + f"MT number for collision tracking data banking must be a positive int or string, " + f"got {type(reaction).__name__}") + elif key == 'universe_ids': + cv.check_type('universe ids for collision tracking data banking', value, + Iterable, Integral) + for universe_id in value: + cv.check_greater_than('universe id for collision tracking data banking', + universe_id, 0) + elif key == 'material_ids': + cv.check_type('material ids for collision tracking data banking', value, + Iterable, Integral) + for material_id in value: + cv.check_greater_than('material id for collision tracking data banking', + material_id, 0) + elif key == 'nuclides': + cv.check_type('nuclides for collision tracking data banking', value, + Iterable, str) + for nuclide in value: + # If nuclide name doesn't look valid, give a warning + try: + openmc.data.zam(nuclide) + except ValueError: + warnings.warn(f"Nuclide {nuclide} is not valid") + elif key == 'deposited_E_threshold': + cv.check_type('Deposited Energy Threshold for collision tracking data banking', + value, Real) + cv.check_greater_than('Deposited Energy Threshold for collision tracking data banking', + value, 0) + elif key == 'max_collisions': + cv.check_type('maximum collisions banks per file', + value, Integral) + cv.check_greater_than('maximum collisions banks in collision tracking', + value, 0) + elif key == 'max_collision_track_files': + cv.check_type('maximum collisions banks', + value, Integral) + cv.check_greater_than('maximum number of collision_track files ', + value, 0) + elif key == 'mcpl': + cv.check_type('write to an MCPL-format file', value, bool) + + self._collision_track = collision_track + @property def no_reduce(self) -> bool: return self._no_reduce @@ -943,7 +1047,7 @@ class Settings: def cutoff(self, cutoff: dict): if not isinstance(cutoff, Mapping): msg = f'Unable to set cutoff from "{cutoff}" which is not a '\ - 'Python dictionary' + 'Python dictionary' raise ValueError(msg) for key in cutoff: if key == 'weight': @@ -961,7 +1065,7 @@ class Settings: cv.check_greater_than('energy cutoff', cutoff[key], 0.0) else: msg = f'Unable to set cutoff to "{key}" which is unsupported ' \ - 'by OpenMC' + 'by OpenMC' self._cutoff = cutoff @@ -1130,12 +1234,14 @@ class Settings: @weight_window_checkpoints.setter def weight_window_checkpoints(self, weight_window_checkpoints: dict): for key in weight_window_checkpoints.keys(): - cv.check_value('weight_window_checkpoints', key, ('collision', 'surface')) + cv.check_value('weight_window_checkpoints', + key, ('collision', 'surface')) self._weight_window_checkpoints = weight_window_checkpoints @property def max_splits(self): - raise AttributeError('max_splits has been deprecated. Please use max_history_splits instead') + raise AttributeError( + 'max_splits has been deprecated. Please use max_history_splits instead') @property def max_history_splits(self) -> int: @@ -1184,7 +1290,8 @@ class Settings: def weight_window_generators(self, wwgs): if not isinstance(wwgs, MutableSequence): wwgs = [wwgs] - self._weight_window_generators = cv.CheckedList(WeightWindowGenerator, 'weight window generators', wwgs) + self._weight_window_generators = cv.CheckedList( + WeightWindowGenerator, 'weight window generators', wwgs) @property def random_ray(self) -> dict: @@ -1221,7 +1328,8 @@ class Settings: for mesh, domains in value: cv.check_type('mesh', mesh, MeshBase) cv.check_type('domains', domains, Iterable) - valid_types = (openmc.Material, openmc.Cell, openmc.Universe) + valid_types = (openmc.Material, + openmc.Cell, openmc.Universe) for domain in domains: if not isinstance(domain, valid_types): raise ValueError( @@ -1255,9 +1363,12 @@ class Settings: @source_rejection_fraction.setter def source_rejection_fraction(self, source_rejection_fraction: float): - cv.check_type('source_rejection_fraction', source_rejection_fraction, Real) - cv.check_greater_than('source_rejection_fraction', source_rejection_fraction, 0) - cv.check_less_than('source_rejection_fraction', source_rejection_fraction, 1) + cv.check_type('source_rejection_fraction', + source_rejection_fraction, Real) + cv.check_greater_than('source_rejection_fraction', + source_rejection_fraction, 0) + cv.check_less_than('source_rejection_fraction', + source_rejection_fraction, 1) self._source_rejection_fraction = source_rejection_fraction @property @@ -1422,6 +1533,45 @@ class Settings: subelement = ET.SubElement(element, key) subelement.text = str(self._surf_source_write[key]) + def _create_collision_track_subelement(self, root): + if self._collision_track: + element = ET.SubElement(root, "collision_track") + if 'cell_ids' in self._collision_track: + subelement = ET.SubElement(element, "cell_ids") + subelement.text = ' '.join( + str(x) for x in self._collision_track['cell_ids']) + if 'reactions' in self._collision_track: + subelement = ET.SubElement(element, "reactions") + subelement.text = ' '.join( + str(x) for x in self._collision_track['reactions']) + if 'universe_ids' in self._collision_track: + subelement = ET.SubElement(element, "universe_ids") + subelement.text = ' '.join( + str(x) for x in self._collision_track['universe_ids']) + if 'material_ids' in self._collision_track: + subelement = ET.SubElement(element, "material_ids") + subelement.text = ' '.join( + str(x) for x in self._collision_track['material_ids']) + if 'nuclides' in self._collision_track: + subelement = ET.SubElement(element, "nuclides") + subelement.text = ' '.join( + str(x) for x in self._collision_track['nuclides']) + if 'deposited_E_threshold' in self._collision_track: + subelement = ET.SubElement(element, "deposited_E_threshold") + subelement.text = str( + self._collision_track['deposited_E_threshold']) + if 'max_collisions' in self._collision_track: + subelement = ET.SubElement(element, "max_collisions") + subelement.text = str(self._collision_track['max_collisions']) + if 'max_collision_track_files' in self._collision_track: + subelement = ET.SubElement( + element, "max_collision_track_files") + subelement.text = str( + self._collision_track['max_collision_track_files']) + if 'mcpl' in self._collision_track: + subelement = ET.SubElement(element, "mcpl") + subelement.text = str(self._collision_track['mcpl']).lower() + def _create_confidence_intervals(self, root): if self._confidence_intervals is not None: element = ET.SubElement(root, "confidence_intervals") @@ -1477,8 +1627,8 @@ class Settings: # use default heuristic for entropy mesh if not set by user if self.entropy_mesh.dimension is None: if self.particles is None: - raise RuntimeError("Number of particles must be set in order to " \ - "use entropy mesh dimension heuristic") + raise RuntimeError("Number of particles must be set in order to " + "use entropy mesh dimension heuristic") else: n = ceil((self.particles / 20.0)**(1.0 / 3.0)) d = len(self.entropy_mesh.lower_left) @@ -1568,7 +1718,8 @@ class Settings: path = f"./mesh[@id='{self.ufs_mesh.id}']" if root.find(path) is None: root.append(self.ufs_mesh.to_xml_element()) - if mesh_memo is not None: mesh_memo.add(self.ufs_mesh.id) + if mesh_memo is not None: + mesh_memo.add(self.ufs_mesh.id) def _create_use_decay_photons_subelement(self, root): if self._use_decay_photons is not None: @@ -1694,11 +1845,13 @@ class Settings: if 'collision' in self._weight_window_checkpoints: subelement = ET.SubElement(element, "collision") - subelement.text = str(self._weight_window_checkpoints['collision']).lower() + subelement.text = str( + self._weight_window_checkpoints['collision']).lower() if 'surface' in self._weight_window_checkpoints: subelement = ET.SubElement(element, "surface") - subelement.text = str(self._weight_window_checkpoints['surface']).lower() + subelement.text = str( + self._weight_window_checkpoints['surface']).lower() def _create_max_history_splits_subelement(self, root): if self._max_history_splits is not None: @@ -1730,6 +1883,9 @@ class Settings: for domain in domains: domain_elem = ET.SubElement(mesh_elem, 'domain') domain_elem.set('id', str(domain.id)) + domain_elem.set( + 'type', domain.__class__.__name__.lower()) + if mesh_memo is not None and mesh.id not in mesh_memo: domain_elem.set('type', domain.__class__.__name__.lower()) # See if a element already exists -- if not, add it path = f"./mesh[@id='{mesh.id}']" @@ -1881,6 +2037,25 @@ class Settings: value = int(value) self.surf_source_write[key] = value + def _collision_track_from_xml_element(self, root): + elem = root.find('collision_track') + if elem is not None: + for key in ('cell_ids', 'reactions', 'universe_ids', 'material_ids', 'nuclides', + 'deposited_E_threshold', 'max_collisions', "max_collision_track_files", 'mcpl'): + value = get_text(elem, key) + if value is not None: + if key in ('cell_ids', 'universe_ids', 'material_ids'): + value = [int(x) for x in value.split()] + elif key in ('reactions', 'nuclides'): + value = value.split() + elif key in ('max_collisions', 'max_collision_track_files'): + value = int(value) + elif key == 'deposited_E_threshold': + value = float(value) + elif key == 'mcpl': + value = value in ('true', '1') + self.collision_track[key] = value + def _confidence_intervals_from_xml_element(self, root): text = get_text(root, 'confidence_intervals') if text is not None: @@ -2180,7 +2355,8 @@ class Settings: elif domain_type == 'universe': domain = openmc.Universe(domain_id) domains.append(domain) - self.random_ray['source_region_meshes'].append((mesh, domains)) + self.random_ray['source_region_meshes'].append( + (mesh, domains)) def _use_decay_photons_from_xml_element(self, root): text = get_text(root, 'use_decay_photons') @@ -2223,6 +2399,7 @@ class Settings: self._create_sourcepoint_subelement(element) self._create_surf_source_read_subelement(element) self._create_surf_source_write_subelement(element) + self._create_collision_track_subelement(element) self._create_confidence_intervals(element) self._create_electron_treatment_subelement(element) self._create_energy_mode_subelement(element) @@ -2336,6 +2513,7 @@ class Settings: settings._sourcepoint_from_xml_element(elem) settings._surf_source_read_from_xml_element(elem) settings._surf_source_write_from_xml_element(elem) + settings._collision_track_from_xml_element(elem) settings._confidence_intervals_from_xml_element(elem) settings._electron_treatment_from_xml_element(elem) settings._energy_mode_from_xml_element(elem) diff --git a/openmc/source.py b/openmc/source.py index 9b730cf1d..84d8a9619 100644 --- a/openmc/source.py +++ b/openmc/source.py @@ -6,7 +6,6 @@ from numbers import Real from pathlib import Path import warnings from typing import Any -from pathlib import Path import lxml.etree as ET import numpy as np @@ -107,10 +106,12 @@ class SourceBase(ABC): cv.check_type('fissionable', value, bool) self._constraints['fissionable'] = value elif key == 'rejection_strategy': - cv.check_value('rejection strategy', value, ('resample', 'kill')) + cv.check_value('rejection strategy', + value, ('resample', 'kill')) self._constraints['rejection_strategy'] = value else: - raise ValueError(f'Unknown key in constraints dictionary: {key}') + raise ValueError( + f'Unknown key in constraints dictionary: {key}') @abstractmethod def populate_xml_element(self, element): @@ -144,13 +145,16 @@ class SourceBase(ABC): dt_elem = ET.SubElement(constraints_elem, "domain_type") dt_elem.text = constraints["domain_type"] id_elem = ET.SubElement(constraints_elem, "domain_ids") - id_elem.text = ' '.join(str(uid) for uid in constraints["domain_ids"]) + id_elem.text = ' '.join(str(uid) + for uid in constraints["domain_ids"]) if "time_bounds" in constraints: dt_elem = ET.SubElement(constraints_elem, "time_bounds") - dt_elem.text = ' '.join(str(t) for t in constraints["time_bounds"]) + dt_elem.text = ' '.join(str(t) + for t in constraints["time_bounds"]) if "energy_bounds" in constraints: dt_elem = ET.SubElement(constraints_elem, "energy_bounds") - dt_elem.text = ' '.join(str(E) for E in constraints["energy_bounds"]) + dt_elem.text = ' '.join(str(E) + for E in constraints["energy_bounds"]) if "fissionable" in constraints: dt_elem = ET.SubElement(constraints_elem, "fissionable") dt_elem.text = str(constraints["fissionable"]).lower() @@ -199,7 +203,8 @@ class SourceBase(ABC): elif source_type == 'mesh': return MeshSource.from_xml_element(elem, meshes) else: - raise ValueError(f'Source type {source_type} is not recognized') + raise ValueError( + f'Source type {source_type} is not recognized') @staticmethod def _get_constraints(elem: ET.Element) -> dict[str, Any]: @@ -316,7 +321,8 @@ class IndependentSource(SourceBase): time: openmc.stats.Univariate | None = None, strength: float = 1.0, particle: str = 'neutron', - domains: Sequence[openmc.Cell | openmc.Material | openmc.Universe] | None = None, + domains: Sequence[openmc.Cell | openmc.Material | + openmc.Universe] | None = None, constraints: dict[str, Any] | None = None ): if domains is not None: @@ -527,11 +533,12 @@ class MeshSource(SourceBase): 'fissionable', and 'rejection_strategy'. """ + def __init__( self, mesh: MeshBase, sources: Sequence[SourceBase], - constraints: dict[str, Any] | None = None, + constraints: dict[str, Any] | None = None, ): super().__init__(strength=None, constraints=constraints) self.mesh = mesh @@ -577,7 +584,8 @@ class MeshSource(SourceBase): elif isinstance(self.mesh, UnstructuredMesh): if s.ndim > 1: - raise ValueError('Sources must be a 1-D array for unstructured mesh') + raise ValueError( + 'Sources must be a 1-D array for unstructured mesh') self._sources = s for src in self._sources: @@ -646,7 +654,8 @@ class MeshSource(SourceBase): mesh_id = int(get_text(elem, 'mesh')) mesh = meshes[mesh_id] - sources = [SourceBase.from_xml_element(e) for e in elem.iterchildren('source')] + sources = [SourceBase.from_xml_element( + e) for e in elem.iterchildren('source')] constraints = cls._get_constraints(elem) return cls(mesh, sources, constraints=constraints) @@ -656,7 +665,8 @@ def Source(*args, **kwargs): A function for backward compatibility of sources. Will be removed in the future. Please update to IndependentSource. """ - warnings.warn("This class is deprecated in favor of 'IndependentSource'", FutureWarning) + warnings.warn( + "This class is deprecated in favor of 'IndependentSource'", FutureWarning) return openmc.IndependentSource(*args, **kwargs) @@ -703,6 +713,7 @@ class CompiledSource(SourceBase): 'fissionable', and 'rejection_strategy'. """ + def __init__( self, library: PathLike, @@ -914,7 +925,8 @@ class ParticleType(IntEnum): try: return cls[value.upper()] except KeyError: - raise ValueError(f"Invalid string for creation of {cls.__name__}: {value}") + raise ValueError( + f"Invalid string for creation of {cls.__name__}: {value}") @classmethod def from_pdg_number(cls, pdg_number: int) -> ParticleType: @@ -984,6 +996,7 @@ class SourceParticle: Type of the particle """ + def __init__( self, r: Iterable[float] = (0., 0., 0.), @@ -1042,7 +1055,8 @@ def write_source_file( openmc.SourceParticle """ - cv.check_iterable_type("source particles", source_particles, SourceParticle) + cv.check_iterable_type( + "source particles", source_particles, SourceParticle) pl = ParticleList(source_particles) pl.export_to_hdf5(filename, **kwargs) @@ -1104,7 +1118,8 @@ class ParticleList(list): for particle in f.particles: # Determine particle type based on the PDG number try: - particle_type = ParticleType.from_pdg_number(particle.pdgcode) + particle_type = ParticleType.from_pdg_number( + particle.pdgcode) except ValueError: particle_type = "UNKNOWN" @@ -1241,3 +1256,133 @@ def read_source_file(filename: PathLike) -> ParticleList: return ParticleList.from_hdf5(filename) else: return ParticleList.from_mcpl(filename) + + +def read_collision_track_hdf5(filename): + """Read a collision track file in HDF5 format. + + Parameters + ---------- + filename : str or path-like + Path to the HDF5 collision track file. + + Returns + ------- + numpy.ndarray + Structured array containing collision track data. + + See Also + -------- + read_collision_track_mcpl + read_collision_track_file + """ + + with h5py.File(filename, 'r') as file: + data = file['collision_track_bank'][:] + + return data + + +def read_collision_track_mcpl(file_path): + """Read a collision track file in MCPL format. + + Parameters + ---------- + file_path : str or path-like + Path to the MCPL collision track file. + + Returns + ------- + numpy.ndarray + Structured array of particle collision track information, including + position, direction, energy, weight, reaction data, and identifiers. + + See Also + -------- + read_collision_track_hdf5 + read_collision_track_file + """ + import mcpl + myfile = mcpl.MCPLFile(file_path) + data = { + 'r': [], # for position (x, y, z) + 'u': [], # for direction (ux, uy, uz) + 'E': [], 'dE': [], 'time': [], + 'wgt': [], 'event_mt': [], 'delayed_group': [], + 'cell_id': [], 'nuclide_id': [], 'material_id': [], + 'universe_id': [], 'n_collision': [], 'particle': [], + 'parent_id': [], 'progeny_id': [] + } + + # Read and collect data from the MCPL file + for i, p in enumerate(myfile.particles): + if f'blob_{i}' in myfile.blobs: + blob_data = myfile.blobs[f'blob_{i}'] + decoded_str = blob_data.decode('utf-8') + pairs = decoded_str.split(';') + values_dict = {k.strip(): v.strip() + for k, v in (pair.split(':') for pair in pairs if pair.strip())} + + data['r'].append((p.x, p.y, p.z)) # Append as tuple + data['u'].append((p.ux, p.uy, p.uz)) # Append as tuple + data['E'].append(p.ekin * 1e6) + data['dE'].append(float(values_dict.get('dE', 0))) + data['time'].append(p.time * 1e-3) + data['wgt'].append(p.weight) + data['event_mt'].append(int(values_dict.get('event_mt', 0))) + data['delayed_group'].append( + int(values_dict.get('delayed_group', 0))) + data['cell_id'].append(int(values_dict.get('cell_id', 0))) + data['nuclide_id'].append(int(values_dict.get('nuclide_id', 0))) + data['material_id'].append(int(values_dict.get('material_id', 0))) + data['universe_id'].append(int(values_dict.get('universe_id', 0))) + data['n_collision'].append(int(values_dict.get('n_collision', 0))) + data['particle'].append(ParticleType.from_pdg_number(p.pdgcode)) + data['parent_id'].append(int(values_dict.get('parent_id', 0))) + data['progeny_id'].append(int(values_dict.get('progeny_id', 0))) + + dtypes = [ + ('r', [('x', 'f8'), ('y', 'f8'), ('z', 'f8')]), + ('u', [('x', 'f8'), ('y', 'f8'), ('z', 'f8')]), + ('E', 'f8'), ('dE', 'f8'), ('time', 'f8'), ('wgt', 'f8'), + ('event_mt', 'f8'), ('delayed_group', 'i4'), ('cell_id', 'i4'), + ('nuclide_id', 'i4'), ('material_id', 'i4'), ('universe_id', 'i4'), + ('n_collision', 'i4'), ('particle', 'i4'), + ('parent_id', 'i8'), ('progeny_id', 'i8') + ] + + structured_array = np.zeros(len(data['r']), dtype=dtypes) + for key in data: + structured_array[key] = data[key] # Assign data + + return structured_array + + +def read_collision_track_file(filename): + """Read a collision track file (HDF5 or MCPL) and return its data. + + Parameters + ---------- + filename : str or path-like + Path to the collision track file to read. Must end with + ``.h5`` or ``.mcpl``. + + Returns + ------- + numpy.ndarray + Structured array containing collision track data. + + See Also + -------- + read_collision_track_hdf5 + read_collision_track_mcpl + """ + + filename = Path(filename) + if filename.suffix not in ('.h5', '.mcpl'): + raise ValueError('Collision track file must have a .h5 or .mcpl extension.') + + if filename.suffix == '.h5': + return read_collision_track_hdf5(filename) + else: + return read_collision_track_mcpl(filename) diff --git a/src/bank.cpp b/src/bank.cpp index 3e806b3c0..33790379b 100644 --- a/src/bank.cpp +++ b/src/bank.cpp @@ -20,6 +20,8 @@ vector source_bank; SharedArray surf_source_bank; +SharedArray collision_track_bank; + // The fission bank is allocated as a SharedArray, rather than a vector, as it // will be shared by all threads in the simulation. It will be allocated to a // fixed maximum capacity in the init_fission_bank() function. Then, Elements @@ -50,6 +52,7 @@ void free_memory_bank() { simulation::source_bank.clear(); simulation::surf_source_bank.clear(); + simulation::collision_track_bank.clear(); simulation::fission_bank.clear(); simulation::progeny_per_particle.clear(); simulation::ifp_source_delayed_group_bank.clear(); diff --git a/src/collision_track.cpp b/src/collision_track.cpp new file mode 100644 index 000000000..75e56574a --- /dev/null +++ b/src/collision_track.cpp @@ -0,0 +1,238 @@ +#include "openmc/collision_track.h" + +#include +#include + +#include + +#include "openmc/bank.h" +#include "openmc/bank_io.h" +#include "openmc/cell.h" +#include "openmc/constants.h" +#include "openmc/error.h" +#include "openmc/file_utils.h" +#include "openmc/hdf5_interface.h" +#include "openmc/material.h" +#include "openmc/mcpl_interface.h" +#include "openmc/message_passing.h" +#include "openmc/nuclide.h" +#include "openmc/output.h" +#include "openmc/particle.h" +#include "openmc/settings.h" +#include "openmc/simulation.h" +#include "openmc/universe.h" + +#ifdef OPENMC_MPI +#include +#endif + +namespace openmc { + +namespace { + +hid_t h5_collision_track_banktype() +{ + hid_t postype = H5Tcreate(H5T_COMPOUND, sizeof(Position)); + H5Tinsert(postype, "x", HOFFSET(Position, x), H5T_NATIVE_DOUBLE); + H5Tinsert(postype, "y", HOFFSET(Position, y), H5T_NATIVE_DOUBLE); + H5Tinsert(postype, "z", HOFFSET(Position, z), H5T_NATIVE_DOUBLE); + + hid_t banktype = H5Tcreate(H5T_COMPOUND, sizeof(CollisionTrackSite)); + + H5Tinsert(banktype, "r", HOFFSET(CollisionTrackSite, r), postype); + H5Tinsert(banktype, "u", HOFFSET(CollisionTrackSite, u), postype); + H5Tinsert(banktype, "E", HOFFSET(CollisionTrackSite, E), H5T_NATIVE_DOUBLE); + H5Tinsert(banktype, "dE", HOFFSET(CollisionTrackSite, dE), H5T_NATIVE_DOUBLE); + H5Tinsert( + banktype, "time", HOFFSET(CollisionTrackSite, time), H5T_NATIVE_DOUBLE); + H5Tinsert( + banktype, "wgt", HOFFSET(CollisionTrackSite, wgt), H5T_NATIVE_DOUBLE); + H5Tinsert(banktype, "event_mt", HOFFSET(CollisionTrackSite, event_mt), + H5T_NATIVE_INT); + H5Tinsert(banktype, "delayed_group", + HOFFSET(CollisionTrackSite, delayed_group), H5T_NATIVE_INT); + H5Tinsert( + banktype, "cell_id", HOFFSET(CollisionTrackSite, cell_id), H5T_NATIVE_INT); + H5Tinsert(banktype, "nuclide_id", HOFFSET(CollisionTrackSite, nuclide_id), + H5T_NATIVE_INT); + H5Tinsert(banktype, "material_id", HOFFSET(CollisionTrackSite, material_id), + H5T_NATIVE_INT); + H5Tinsert(banktype, "universe_id", HOFFSET(CollisionTrackSite, universe_id), + H5T_NATIVE_INT); + H5Tinsert(banktype, "n_collision", HOFFSET(CollisionTrackSite, n_collision), + H5T_NATIVE_INT); + H5Tinsert(banktype, "particle", HOFFSET(CollisionTrackSite, particle), + H5T_NATIVE_INT); + H5Tinsert(banktype, "parent_id", HOFFSET(CollisionTrackSite, parent_id), + H5T_NATIVE_INT64); + H5Tinsert(banktype, "progeny_id", HOFFSET(CollisionTrackSite, progeny_id), + H5T_NATIVE_INT64); + H5Tclose(postype); + return banktype; +} + +void write_collision_track_bank(hid_t group_id, + openmc::span collision_track_bank, + const openmc::vector& bank_index) +{ + hid_t banktype = h5_collision_track_banktype(); +#ifdef OPENMC_MPI + write_bank_dataset("collision_track_bank", group_id, collision_track_bank, + bank_index, banktype, mpi::collision_track_site); +#else + write_bank_dataset("collision_track_bank", group_id, collision_track_bank, + bank_index, banktype); +#endif + + H5Tclose(banktype); +} + +void write_h5_collision_track(const char* filename, + openmc::span collision_track_bank, + const openmc::vector& bank_index) +{ +#ifdef PHDF5 + bool parallel = true; +#else + bool parallel = false; +#endif + + if (!filename) + fatal_error("write_h5_collision_track filename needs a nonempty name."); + + std::string filename_(filename); + const auto extension = get_file_extension(filename_); + if (extension.empty()) { + filename_.append(".h5"); + } else if (extension != "h5") { + warning("write_h5_collision_track was passed a file extension differing " + "from .h5, but an hdf5 file will be written."); + } + + hid_t file_id; + if (mpi::master || parallel) { + file_id = file_open(filename_.c_str(), 'w', true); + + // Write filetype and version info + write_attribute(file_id, "filetype", "collision_track"); + write_attribute(file_id, "version", VERSION_COLLISION_TRACK); + } + + write_collision_track_bank(file_id, collision_track_bank, bank_index); + + if (mpi::master || parallel) + file_close(file_id); +} + +} // namespace + +bool should_record_event(int id_cell, int mt_event, const std::string& nuclide, + int id_universe, int id_material, double energy_loss) +{ + auto matches_filter = [](const auto& filter_set, const auto& value) { + return filter_set.empty() || filter_set.count(value) > 0; + }; + + const auto& cfg = settings::collision_track_config; + return simulation::current_batch > settings::n_inactive && + !simulation::collision_track_bank.full() && + matches_filter(cfg.cell_ids, id_cell) && + matches_filter(cfg.mt_numbers, mt_event) && + matches_filter(cfg.universe_ids, id_universe) && + matches_filter(cfg.material_ids, id_material) && + matches_filter(cfg.nuclides, nuclide) && + (cfg.deposited_energy_threshold == 0 || + cfg.deposited_energy_threshold < energy_loss); +} + +void collision_track_reserve_bank() +{ + simulation::collision_track_bank.reserve( + settings::collision_track_config.max_collisions); +} + +void collision_track_flush_bank() +{ + const auto& cfg = settings::collision_track_config; + if (simulation::ct_current_file > cfg.max_files) + return; + + bool last_batch = (simulation::current_batch == settings::n_batches); + if (!simulation::collision_track_bank.full() && !last_batch) + return; + + auto size = simulation::collision_track_bank.size(); + if (size == 0 && !last_batch) + return; + + auto collision_track_work_index = mpi::calculate_parallel_index_vector(size); + openmc::span collisiontrackbankspan( + simulation::collision_track_bank.begin(), size); + + std::string ext = cfg.mcpl_write ? "mcpl" : "h5"; + auto filename = fmt::format("{}collision_track.{}.{}", settings::path_output, + simulation::ct_current_file, ext); + + if (cfg.max_files == 1 || (simulation::ct_current_file == 1 && last_batch)) { + filename = settings::path_output + "collision_track." + ext; + } + write_message("Creating {}...", filename, 4); + + if (cfg.mcpl_write) { + write_mcpl_collision_track( + filename.c_str(), collisiontrackbankspan, collision_track_work_index); + } else { + write_h5_collision_track( + filename.c_str(), collisiontrackbankspan, collision_track_work_index); + } + + simulation::collision_track_bank.clear(); + if (!last_batch && cfg.max_files >= 1) { + collision_track_reserve_bank(); + } + ++simulation::ct_current_file; +} + +void collision_track_record(Particle& particle) +{ + int cell_index = particle.lowest_coord().cell(); + if (cell_index == C_NONE) + return; + + int cell_id = model::cells[cell_index]->id_; + const auto* nuclide_ptr = data::nuclides[particle.event_nuclide()].get(); + std::string nuclide = nuclide_ptr->name_; + int universe_id = model::universes[particle.lowest_coord().universe()]->id_; + double delta_E = particle.E_last() - particle.E(); + int material_index = particle.material(); + if (material_index == C_NONE) + return; + + int material_id = model::materials[material_index]->id_; + + if (!should_record_event(cell_id, particle.event_mt(), nuclide, universe_id, + material_id, delta_E)) + return; + + CollisionTrackSite site; + site.r = particle.r(); + site.u = particle.u(); + site.E = particle.E_last(); + site.dE = delta_E; + site.time = particle.time(); + site.wgt = particle.wgt(); + site.event_mt = particle.event_mt(); + site.delayed_group = particle.delayed_group(); + site.cell_id = cell_id; + site.nuclide_id = + 10000 * nuclide_ptr->Z_ + 10 * nuclide_ptr->A_ + nuclide_ptr->metastable_; + site.material_id = material_id; + site.universe_id = universe_id; + site.n_collision = particle.n_collision(); + site.particle = particle.type(); + site.parent_id = particle.id(); + site.progeny_id = particle.n_progeny(); + simulation::collision_track_bank.thread_safe_append(site); +} + +} // namespace openmc diff --git a/src/finalize.cpp b/src/finalize.cpp index 659f390b3..9ee943409 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -3,6 +3,7 @@ #include "openmc/bank.h" #include "openmc/capi.h" #include "openmc/cmfd_solver.h" +#include "openmc/collision_track.h" #include "openmc/constants.h" #include "openmc/cross_sections.h" #include "openmc/dagmc.h" @@ -76,6 +77,7 @@ int openmc_finalize() // Reset global variables settings::assume_separate = false; settings::check_overlaps = false; + settings::collision_track_config = CollisionTrackConfig {}; settings::confidence_intervals = false; settings::create_fission_neutrons = true; settings::create_delayed_neutrons = true; @@ -177,6 +179,9 @@ int openmc_finalize() if (mpi::source_site != MPI_DATATYPE_NULL) { MPI_Type_free(&mpi::source_site); } + if (mpi::collision_track_site != MPI_DATATYPE_NULL) { + MPI_Type_free(&mpi::collision_track_site); + } #endif openmc_reset_random_ray(); diff --git a/src/initialize.cpp b/src/initialize.cpp index 36f326116..e2a5b9743 100644 --- a/src/initialize.cpp +++ b/src/initialize.cpp @@ -178,6 +178,37 @@ void initialize_mpi(MPI_Comm intracomm) MPI_DOUBLE, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_LONG, MPI_LONG}; MPI_Type_create_struct(11, blocks, disp, types, &mpi::source_site); MPI_Type_commit(&mpi::source_site); + + CollisionTrackSite bc; + MPI_Aint dispc[16]; + MPI_Get_address(&bc.r, &dispc[0]); // double + MPI_Get_address(&bc.u, &dispc[1]); // double + MPI_Get_address(&bc.E, &dispc[2]); // double + MPI_Get_address(&bc.dE, &dispc[3]); // double + MPI_Get_address(&bc.time, &dispc[4]); // double + MPI_Get_address(&bc.wgt, &dispc[5]); // double + MPI_Get_address(&bc.event_mt, &dispc[6]); // int + MPI_Get_address(&bc.delayed_group, &dispc[7]); // int + MPI_Get_address(&bc.cell_id, &dispc[8]); // int + MPI_Get_address(&bc.nuclide_id, &dispc[9]); // int + MPI_Get_address(&bc.material_id, &dispc[10]); // int + MPI_Get_address(&bc.universe_id, &dispc[11]); // int + MPI_Get_address(&bc.n_collision, &dispc[12]); // int + MPI_Get_address(&bc.particle, &dispc[13]); // int + MPI_Get_address(&bc.parent_id, &dispc[14]); // int64_t + MPI_Get_address(&bc.progeny_id, &dispc[15]); // int64_t + for (int i = 15; i >= 0; --i) { + dispc[i] -= dispc[0]; + } + + int blocksc[] = {3, 3, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1}; + MPI_Datatype typesc[] = {MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, + MPI_DOUBLE, MPI_DOUBLE, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, + MPI_INT, MPI_INT, MPI_INT, MPI_INT64_T, MPI_INT64_T}; + + MPI_Type_create_struct( + 16, blocksc, dispc, typesc, &mpi::collision_track_site); + MPI_Type_commit(&mpi::collision_track_site); } #endif // OPENMC_MPI diff --git a/src/mcpl_interface.cpp b/src/mcpl_interface.cpp index b8e780710..129407301 100644 --- a/src/mcpl_interface.cpp +++ b/src/mcpl_interface.cpp @@ -18,6 +18,7 @@ #include #include #include +#include #include #include @@ -61,6 +62,8 @@ using mcpl_hdr_nparticles_fpt = uint64_t (*)(mcpl_file_t* file_handle); using mcpl_read_fpt = const mcpl_particle_repr_t* (*)(mcpl_file_t* file_handle); using mcpl_close_file_fpt = void (*)(mcpl_file_t* file_handle); +using mcpl_hdr_add_data_fpt = void (*)(mcpl_outfile_t* file_handle, + const char* key, int32_t ldata, const char* data); using mcpl_create_outfile_fpt = mcpl_outfile_t* (*)(const char* filename); using mcpl_hdr_set_srcname_fpt = void (*)( mcpl_outfile_t* outfile_handle, const char* srcname); @@ -110,6 +113,7 @@ struct McplApi { mcpl_close_file_fpt close_file; mcpl_create_outfile_fpt create_outfile; mcpl_hdr_set_srcname_fpt hdr_set_srcname; + mcpl_hdr_add_data_fpt hdr_add_data; mcpl_add_particle_fpt add_particle; mcpl_close_outfile_fpt close_outfile; mcpl_hdr_add_stat_sum_fpt hdr_add_stat_sum; @@ -146,6 +150,8 @@ struct McplApi { load_symbol_platform("mcpl_create_outfile")); hdr_set_srcname = reinterpret_cast( load_symbol_platform("mcpl_hdr_set_srcname")); + hdr_add_data = reinterpret_cast( + load_symbol_platform("mcpl_hdr_add_data")); add_particle = reinterpret_cast( load_symbol_platform("mcpl_add_particle")); close_outfile = reinterpret_cast( @@ -545,4 +551,153 @@ void write_mcpl_source_point(const char* filename, span source_bank, } } +// Collision track feature with MCPL +void write_mcpl_collision_track_internal(mcpl_outfile_t* file_id, + span collision_track_bank, + const vector& bank_index_all_ranks) +{ + if (mpi::master) { + if (!file_id) { + fatal_error("MCPL: Internal error - master rank called " + "write_mcpl_source_bank_internal with null file_id."); + } + vector receive_buffer; + vector all_sites; + all_sites.reserve(static_cast(bank_index_all_ranks.back())); + vector all_blobs; + all_blobs.reserve(static_cast(bank_index_all_ranks.back())); + + for (int rank_idx = 0; rank_idx < mpi::n_procs; ++rank_idx) { + size_t num_sites_on_rank = static_cast( + bank_index_all_ranks[rank_idx + 1] - bank_index_all_ranks[rank_idx]); + if (num_sites_on_rank == 0) + continue; + + span sites_to_process; +#ifdef OPENMC_MPI + if (rank_idx == mpi::rank) { + sites_to_process = openmc::span( + collision_track_bank.data(), num_sites_on_rank); + } else { + receive_buffer.resize(num_sites_on_rank); + MPI_Recv(receive_buffer.data(), num_sites_on_rank, + mpi::collision_track_site, rank_idx, rank_idx, mpi::intracomm, + MPI_STATUS_IGNORE); + sites_to_process = openmc::span( + receive_buffer.data(), num_sites_on_rank); + } +#else + sites_to_process = openmc::span( + collision_track_bank.data(), num_sites_on_rank); +#endif + + for (const auto& site : sites_to_process) { + std::ostringstream custom_data_stream; + custom_data_stream << " dE : " << site.dE + << " ; event_mt : " << site.event_mt + << " ; delayed_group : " << site.delayed_group + << " ; cell_id : " << site.cell_id + << " ; nuclide_id : " << site.nuclide_id + << " ; material_id : " << site.material_id + << " ; universe_id : " << site.universe_id + << " ; n_collision : " << site.n_collision + << " ; parent_id : " << site.parent_id + << " ; progeny_id : " << site.progeny_id; + + all_blobs.push_back(custom_data_stream.str()); + all_sites.push_back(site); + } + } + + for (size_t idx = 0; idx < all_blobs.size(); ++idx) { + const auto& blob = all_blobs[idx]; + std::string key = "blob_" + std::to_string(idx); + g_mcpl_api->hdr_add_data(file_id, key.c_str(), blob.size(), blob.c_str()); + } + + for (const auto& site : all_sites) { + mcpl_particle_repr_t p_repr {}; + p_repr.position[0] = site.r.x; + p_repr.position[1] = site.r.y; + p_repr.position[2] = site.r.z; + p_repr.direction[0] = site.u.x; + p_repr.direction[1] = site.u.y; + p_repr.direction[2] = site.u.z; + p_repr.ekin = site.E * 1e-6; + p_repr.time = site.time * 1e3; + p_repr.weight = site.wgt; + switch (site.particle) { + case ParticleType::neutron: + p_repr.pdgcode = 2112; + break; + case ParticleType::photon: + p_repr.pdgcode = 22; + break; + case ParticleType::electron: + p_repr.pdgcode = 11; + break; + case ParticleType::positron: + p_repr.pdgcode = -11; + break; + default: + continue; + } + g_mcpl_api->add_particle(file_id, &p_repr); + } + } else { +#ifdef OPENMC_MPI + if (!collision_track_bank.empty()) { + MPI_Send(collision_track_bank.data(), collision_track_bank.size(), + mpi::collision_track_site, 0, mpi::rank, mpi::intracomm); + } +#endif + } +} + +void write_mcpl_collision_track(const char* filename, + span collision_track_bank, + const vector& bank_index) +{ + ensure_mcpl_ready_or_fatal(); + + std::string filename_(filename); + const auto extension = get_file_extension(filename_); + if (extension.empty()) { + filename_.append(".mcpl"); + } else if (extension != "mcpl") { + warning(fmt::format("Specified filename '{}' has an extension '.{}', but " + "an MCPL file (.mcpl) will be written using this name.", + filename, extension)); + } + + mcpl_outfile_t* file_id = nullptr; + + if (mpi::master) { + file_id = g_mcpl_api->create_outfile(filename_.c_str()); + if (!file_id) { + fatal_error(fmt::format( + "MCPL: Failed to create output file '{}'. Check permissions and path.", + filename_)); + } + std::string src_line; + if (VERSION_DEV) { + src_line = fmt::format("OpenMC {}.{}.{}-dev{}", VERSION_MAJOR, + VERSION_MINOR, VERSION_RELEASE, VERSION_COMMIT_COUNT); + } else { + src_line = fmt::format( + "OpenMC {}.{}.{}", VERSION_MAJOR, VERSION_MINOR, VERSION_RELEASE); + } + + g_mcpl_api->hdr_set_srcname(file_id, src_line.c_str()); + } + write_mcpl_collision_track_internal( + file_id, collision_track_bank, bank_index); + + if (mpi::master) { + if (file_id) { + g_mcpl_api->close_outfile(file_id); + } + } +} + } // namespace openmc diff --git a/src/message_passing.cpp b/src/message_passing.cpp index 374c1aa72..a160f6d73 100644 --- a/src/message_passing.cpp +++ b/src/message_passing.cpp @@ -10,6 +10,7 @@ bool master {true}; #ifdef OPENMC_MPI MPI_Comm intracomm {MPI_COMM_NULL}; MPI_Datatype source_site {MPI_DATATYPE_NULL}; +MPI_Datatype collision_track_site {MPI_DATATYPE_NULL}; #endif extern "C" bool openmc_master() diff --git a/src/particle.cpp b/src/particle.cpp index 6ba8ebf12..2d70d715e 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -8,6 +8,7 @@ #include "openmc/bank.h" #include "openmc/capi.h" #include "openmc/cell.h" +#include "openmc/collision_track.h" #include "openmc/constants.h" #include "openmc/dagmc.h" #include "openmc/error.h" @@ -351,6 +352,11 @@ void Particle::event_collide() collision_mg(*this); } + // Collision track feature to recording particle interaction + if (settings::collision_track) { + collision_track_record(*this); + } + // Score collision estimator tallies -- this is done after a collision // has occurred rather than before because we need information on the // outgoing energy for any tallies with an outgoing energy filter diff --git a/src/physics.cpp b/src/physics.cpp index 3a17077b3..41509af97 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -122,6 +122,7 @@ void sample_neutron_reaction(Particle& p) "with k-effective close to or greater than one."); } } + p.event_mt() = rx.mt_; } // Create secondary photons @@ -663,7 +664,9 @@ void absorption(Particle& p, int i_nuclide) p.wgt() = 0.0; p.event() = TallyEvent::ABSORB; - p.event_mt() = N_DISAPPEAR; + if (!p.fission()) { + p.event_mt() = N_DISAPPEAR; + } } } } diff --git a/src/settings.cpp b/src/settings.cpp index 13b91b0e4..9dcf7c8db 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -11,6 +11,7 @@ #endif #include "openmc/capi.h" +#include "openmc/collision_track.h" #include "openmc/constants.h" #include "openmc/container_util.h" #include "openmc/distribution.h" @@ -26,6 +27,7 @@ #include "openmc/plot.h" #include "openmc/random_lcg.h" #include "openmc/random_ray/random_ray.h" +#include "openmc/reaction.h" #include "openmc/simulation.h" #include "openmc/source.h" #include "openmc/string_utils.h" @@ -45,6 +47,7 @@ namespace settings { // Default values for boolean flags bool assume_separate {false}; bool check_overlaps {false}; +bool collision_track {false}; bool cmfd_run {false}; bool confidence_intervals {false}; bool create_delayed_neutrons {true}; @@ -128,6 +131,7 @@ std::unordered_set statepoint_batch; double source_rejection_fraction {0.05}; double free_gas_threshold {400.0}; std::unordered_set source_write_surf_id; +CollisionTrackConfig collision_track_config {}; int64_t ssw_max_particles; int64_t ssw_max_files; int64_t ssw_cell_id {C_NONE}; @@ -925,8 +929,72 @@ void read_settings_xml(pugi::xml_node root) } } - // If source is not separate and is to be written out in the statepoint file, - // make sure that the sourcepoint batch numbers are contained in the + // Check if the user has specified to write specific collisions + if (check_for_node(root, "collision_track")) { + settings::collision_track = true; + // Get collision track node + xml_node node_ct = root.child("collision_track"); + collision_track_config = CollisionTrackConfig {}; + + // Determine cell ids at which crossing particles are to be banked + if (check_for_node(node_ct, "cell_ids")) { + auto temp = get_node_array(node_ct, "cell_ids"); + for (const auto& b : temp) { + collision_track_config.cell_ids.insert(b); + } + } + if (check_for_node(node_ct, "reactions")) { + auto temp = get_node_array(node_ct, "reactions"); + for (const auto& b : temp) { + int reaction_int = reaction_type(b); + if (reaction_int > 0) { + collision_track_config.mt_numbers.insert(reaction_int); + } + } + } + if (check_for_node(node_ct, "universe_ids")) { + auto temp = get_node_array(node_ct, "universe_ids"); + for (const auto& b : temp) { + collision_track_config.universe_ids.insert(b); + } + } + if (check_for_node(node_ct, "material_ids")) { + auto temp = get_node_array(node_ct, "material_ids"); + for (const auto& b : temp) { + collision_track_config.material_ids.insert(b); + } + } + if (check_for_node(node_ct, "nuclides")) { + auto temp = get_node_array(node_ct, "nuclides"); + for (const auto& b : temp) { + collision_track_config.nuclides.insert(b); + } + } + if (check_for_node(node_ct, "deposited_E_threshold")) { + collision_track_config.deposited_energy_threshold = + std::stod(get_node_value(node_ct, "deposited_E_threshold")); + } + // Get maximum number of particles to be banked per collision + if (check_for_node(node_ct, "max_collisions")) { + collision_track_config.max_collisions = + std::stoll(get_node_value(node_ct, "max_collisions")); + } else { + warning("A maximum number of collisions needs to be specified. " + "By default the code sets 'max_collisions' parameter equals to " + "1000."); + } + // Get maximum number of collision_track files to be created + if (check_for_node(node_ct, "max_collision_track_files")) { + collision_track_config.max_files = + std::stoll(get_node_value(node_ct, "max_collision_track_files")); + } + if (check_for_node(node_ct, "mcpl")) { + collision_track_config.mcpl_write = get_node_value_bool(node_ct, "mcpl"); + } + } + + // If source is not separate and is to be written out in the statepoint + // file, make sure that the sourcepoint batch numbers are contained in the // statepoint list if (!source_separate) { for (const auto& b : sourcepoint_batch) { @@ -1171,8 +1239,8 @@ void read_settings_xml(pugi::xml_node root) variance_reduction::weight_windows_generators.emplace_back( std::make_unique(node_wwg)); } - // if any of the weight windows are intended to be generated otf, make sure - // they're applied + // if any of the weight windows are intended to be generated otf, make + // sure they're applied for (const auto& wwg : variance_reduction::weight_windows_generators) { if (wwg->on_the_fly_) { settings::weight_windows_on = true; diff --git a/src/simulation.cpp b/src/simulation.cpp index 05d554526..b536ae588 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -2,6 +2,7 @@ #include "openmc/bank.h" #include "openmc/capi.h" +#include "openmc/collision_track.h" #include "openmc/container_util.h" #include "openmc/eigenvalue.h" #include "openmc/error.h" @@ -9,7 +10,6 @@ #include "openmc/geometry_aux.h" #include "openmc/ifp.h" #include "openmc/material.h" -#include "openmc/mcpl_interface.h" #include "openmc/message_passing.h" #include "openmc/nuclide.h" #include "openmc/output.h" @@ -118,6 +118,7 @@ int openmc_simulation_init() // Reset global variables -- this is done before loading state point (as that // will potentially populate k_generation and entropy) simulation::current_batch = 0; + simulation::ct_current_file = 1; simulation::ssw_current_file = 1; simulation::k_generation.clear(); simulation::entropy.clear(); @@ -297,6 +298,7 @@ namespace openmc { namespace simulation { +int ct_current_file; int current_batch; int current_gen; bool initialized {false}; @@ -347,6 +349,11 @@ void allocate_banks() // Allocate surface source bank simulation::surf_source_bank.reserve(settings::ssw_max_particles); } + + if (settings::collision_track) { + // Allocate collision track bank + collision_track_reserve_bank(); + } } void initialize_batch() @@ -490,6 +497,10 @@ void finalize_batch() ++simulation::ssw_current_file; } } + // Write collision track file if requested + if (settings::collision_track) { + collision_track_flush_bank(); + } } void initialize_generation() diff --git a/src/state_point.cpp b/src/state_point.cpp index 0b0fed132..47296da3a 100644 --- a/src/state_point.cpp +++ b/src/state_point.cpp @@ -9,6 +9,7 @@ #include #include "openmc/bank.h" +#include "openmc/bank_io.h" #include "openmc/capi.h" #include "openmc/constants.h" #include "openmc/eigenvalue.h" @@ -642,91 +643,12 @@ void write_source_bank(hid_t group_id, span source_bank, { hid_t banktype = h5banktype(); - // Set total and individual process dataspace sizes for source bank - int64_t dims_size = bank_index.back(); - int64_t count_size = bank_index[mpi::rank + 1] - bank_index[mpi::rank]; - -#ifdef PHDF5 - // Set size of total dataspace for all procs and rank - hsize_t dims[] {static_cast(dims_size)}; - hid_t dspace = H5Screate_simple(1, dims, nullptr); - hid_t dset = H5Dcreate(group_id, "source_bank", banktype, dspace, H5P_DEFAULT, - H5P_DEFAULT, H5P_DEFAULT); - - // Create another data space but for each proc individually - hsize_t count[] {static_cast(count_size)}; - hid_t memspace = H5Screate_simple(1, count, nullptr); - - // Select hyperslab for this dataspace - hsize_t start[] {static_cast(bank_index[mpi::rank])}; - H5Sselect_hyperslab(dspace, H5S_SELECT_SET, start, nullptr, count, nullptr); - - // Set up the property list for parallel writing - hid_t plist = H5Pcreate(H5P_DATASET_XFER); - H5Pset_dxpl_mpio(plist, H5FD_MPIO_COLLECTIVE); - - // Write data to file in parallel - H5Dwrite(dset, banktype, memspace, dspace, plist, source_bank.data()); - - // Free resources - H5Sclose(dspace); - H5Sclose(memspace); - H5Dclose(dset); - H5Pclose(plist); - +#ifdef OPENMC_MPI + write_bank_dataset("source_bank", group_id, source_bank, bank_index, banktype, + mpi::source_site); #else - - if (mpi::master) { - // Create dataset big enough to hold all source sites - hsize_t dims[] {static_cast(dims_size)}; - hid_t dspace = H5Screate_simple(1, dims, nullptr); - hid_t dset = H5Dcreate(group_id, "source_bank", banktype, dspace, - H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); - - // Save source bank sites since the array is overwritten below -#ifdef OPENMC_MPI - vector temp_source {source_bank.begin(), source_bank.end()}; -#endif - - for (int i = 0; i < mpi::n_procs; ++i) { - // Create memory space - hsize_t count[] {static_cast(bank_index[i + 1] - bank_index[i])}; - hid_t memspace = H5Screate_simple(1, count, nullptr); - -#ifdef OPENMC_MPI - // Receive source sites from other processes - if (i > 0) - MPI_Recv(source_bank.data(), count[0], mpi::source_site, i, i, - mpi::intracomm, MPI_STATUS_IGNORE); -#endif - - // Select hyperslab for this dataspace - dspace = H5Dget_space(dset); - hsize_t start[] {static_cast(bank_index[i])}; - H5Sselect_hyperslab( - dspace, H5S_SELECT_SET, start, nullptr, count, nullptr); - - // Write data to hyperslab - H5Dwrite( - dset, banktype, memspace, dspace, H5P_DEFAULT, source_bank.data()); - - H5Sclose(memspace); - H5Sclose(dspace); - } - - // Close all ids - H5Dclose(dset); - -#ifdef OPENMC_MPI - // Restore state of source bank - std::copy(temp_source.begin(), temp_source.end(), source_bank.begin()); -#endif - } else { -#ifdef OPENMC_MPI - MPI_Send(source_bank.data(), count_size, mpi::source_site, 0, mpi::rank, - mpi::intracomm); -#endif - } + write_bank_dataset( + "source_bank", group_id, source_bank, bank_index, banktype); #endif H5Tclose(banktype); diff --git a/tests/regression_tests/collision_track/__init__.py b/tests/regression_tests/collision_track/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/collision_track/case_1_Reactions/inputs_true.dat b/tests/regression_tests/collision_track/case_1_Reactions/inputs_true.dat new file mode 100644 index 000000000..7533616c0 --- /dev/null +++ b/tests/regression_tests/collision_track/case_1_Reactions/inputs_true.dat @@ -0,0 +1,58 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 5 + 1 + + + -2.0 -2.0 -2.0 2.0 2.0 2.0 + + + true + + + + (n,fission) 101 + 300 + + 1 + + diff --git a/tests/regression_tests/collision_track/case_1_Reactions/results_true.dat b/tests/regression_tests/collision_track/case_1_Reactions/results_true.dat new file mode 100644 index 000000000..d4d1d1e5a --- /dev/null +++ b/tests/regression_tests/collision_track/case_1_Reactions/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/case_2_Cell_ID/inputs_true.dat b/tests/regression_tests/collision_track/case_2_Cell_ID/inputs_true.dat new file mode 100644 index 000000000..55fb835de --- /dev/null +++ b/tests/regression_tests/collision_track/case_2_Cell_ID/inputs_true.dat @@ -0,0 +1,58 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 5 + 1 + + + -2.0 -2.0 -2.0 2.0 2.0 2.0 + + + true + + + + 22 + 300 + + 1 + + diff --git a/tests/regression_tests/collision_track/case_2_Cell_ID/results_true.dat b/tests/regression_tests/collision_track/case_2_Cell_ID/results_true.dat new file mode 100644 index 000000000..d4d1d1e5a --- /dev/null +++ b/tests/regression_tests/collision_track/case_2_Cell_ID/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/case_3_Material_ID/inputs_true.dat b/tests/regression_tests/collision_track/case_3_Material_ID/inputs_true.dat new file mode 100644 index 000000000..61890414b --- /dev/null +++ b/tests/regression_tests/collision_track/case_3_Material_ID/inputs_true.dat @@ -0,0 +1,58 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 5 + 1 + + + -2.0 -2.0 -2.0 2.0 2.0 2.0 + + + true + + + + 1 + 300 + + 1 + + diff --git a/tests/regression_tests/collision_track/case_3_Material_ID/results_true.dat b/tests/regression_tests/collision_track/case_3_Material_ID/results_true.dat new file mode 100644 index 000000000..d4d1d1e5a --- /dev/null +++ b/tests/regression_tests/collision_track/case_3_Material_ID/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/case_4_Nuclide_ID/inputs_true.dat b/tests/regression_tests/collision_track/case_4_Nuclide_ID/inputs_true.dat new file mode 100644 index 000000000..8960dde5c --- /dev/null +++ b/tests/regression_tests/collision_track/case_4_Nuclide_ID/inputs_true.dat @@ -0,0 +1,58 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 5 + 1 + + + -2.0 -2.0 -2.0 2.0 2.0 2.0 + + + true + + + + O16 U235 + 300 + + 1 + + diff --git a/tests/regression_tests/collision_track/case_4_Nuclide_ID/results_true.dat b/tests/regression_tests/collision_track/case_4_Nuclide_ID/results_true.dat new file mode 100644 index 000000000..d4d1d1e5a --- /dev/null +++ b/tests/regression_tests/collision_track/case_4_Nuclide_ID/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/case_5_Universe_ID/inputs_true.dat b/tests/regression_tests/collision_track/case_5_Universe_ID/inputs_true.dat new file mode 100644 index 000000000..8c0d7aa8e --- /dev/null +++ b/tests/regression_tests/collision_track/case_5_Universe_ID/inputs_true.dat @@ -0,0 +1,59 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 5 + 1 + + + -2.0 -2.0 -2.0 2.0 2.0 2.0 + + + true + + + + 22 + 77 + 300 + + 1 + + diff --git a/tests/regression_tests/collision_track/case_5_Universe_ID/results_true.dat b/tests/regression_tests/collision_track/case_5_Universe_ID/results_true.dat new file mode 100644 index 000000000..d4d1d1e5a --- /dev/null +++ b/tests/regression_tests/collision_track/case_5_Universe_ID/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/case_6_deposited_energy_threshold/inputs_true.dat b/tests/regression_tests/collision_track/case_6_deposited_energy_threshold/inputs_true.dat new file mode 100644 index 000000000..5173dc35c --- /dev/null +++ b/tests/regression_tests/collision_track/case_6_deposited_energy_threshold/inputs_true.dat @@ -0,0 +1,58 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 5 + 1 + + + -2.0 -2.0 -2.0 2.0 2.0 2.0 + + + true + + + + 550000.0 + 300 + + 1 + + diff --git a/tests/regression_tests/collision_track/case_6_deposited_energy_threshold/results_true.dat b/tests/regression_tests/collision_track/case_6_deposited_energy_threshold/results_true.dat new file mode 100644 index 000000000..d4d1d1e5a --- /dev/null +++ b/tests/regression_tests/collision_track/case_6_deposited_energy_threshold/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/case_7_all_parameters_used_together/inputs_true.dat b/tests/regression_tests/collision_track/case_7_all_parameters_used_together/inputs_true.dat new file mode 100644 index 000000000..005d9feb2 --- /dev/null +++ b/tests/regression_tests/collision_track/case_7_all_parameters_used_together/inputs_true.dat @@ -0,0 +1,63 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 5 + 1 + + + -2.0 -2.0 -2.0 2.0 2.0 2.0 + + + true + + + + 22 33 + elastic 18 (n,disappear) + 77 + 1 11 + U238 U235 H1 U234 + 100000.0 + 300 + + 1 + + diff --git a/tests/regression_tests/collision_track/case_7_all_parameters_used_together/results_true.dat b/tests/regression_tests/collision_track/case_7_all_parameters_used_together/results_true.dat new file mode 100644 index 000000000..d4d1d1e5a --- /dev/null +++ b/tests/regression_tests/collision_track/case_7_all_parameters_used_together/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/case_8_2threads/inputs_true.dat b/tests/regression_tests/collision_track/case_8_2threads/inputs_true.dat new file mode 100644 index 000000000..514932c1a --- /dev/null +++ b/tests/regression_tests/collision_track/case_8_2threads/inputs_true.dat @@ -0,0 +1,57 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 5 + 1 + + + -2.0 -2.0 -2.0 2.0 2.0 2.0 + + + true + + + + 200 + + 1 + + diff --git a/tests/regression_tests/collision_track/case_8_2threads/results_true.dat b/tests/regression_tests/collision_track/case_8_2threads/results_true.dat new file mode 100644 index 000000000..d4d1d1e5a --- /dev/null +++ b/tests/regression_tests/collision_track/case_8_2threads/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/test.py b/tests/regression_tests/collision_track/test.py new file mode 100644 index 000000000..00e1e3de4 --- /dev/null +++ b/tests/regression_tests/collision_track/test.py @@ -0,0 +1,255 @@ +"""Test the 'collision_track' setting. + +Results +------- + +All results are generated using only 1 MPI process. + +All results are generated using 1 thread except for "test_consistency_low_realization_number". +This specific test verifies that when the number of realization (i.e., point being candidate +to be stored) is lower than the capacity, results are reproducible even with multiple +threads (i.e., there is no potential thread competition that would produce different +results in that case). + +All results are generated using the history-based mode except for cases e01 to e03. + +All results are visually verified using the '_visualize.py' script in the regression test folder. + +OpenMC models +------------- + +Four OpenMC models with CSG-only geometries are used to cover the transmission, vacuum, +reflective and periodic Boundary Conditions (BC): + +- model_1: cylindrical core in 2 boxes (vacuum and transmission BC), + +# Test cases for simulation parameters using CSG-only geometries +# ============================================================ +# Each test case is defined by a combination of folder name, model name, and specific parameters. +# Below is a summary of the parameters used in the test cases: +# +# - max_collisions: Maximum number of particles to track in the simulation. +# - reactions: List of MT numbers (reaction types- 2 for scattering, 18 for fission, 101 for absorbtion). +# - cell_ids: IDs of specific cells in the model. +# - mat_ids: Material IDs for filtering particles. +# - nuclides: Nuclides for filtering particles. +# - univ_ids: Universe IDs for filtering particles. +# - E_threshold: Energy threshold for filtering particles (optional). +# +# The test cases are designed to validate the behavior of the simulation under various configurations. + +*: BC stands for Boundary Conditions, T for Transmission, R for Reflective, and V for Vacuum. + +An additional case, called 'case-a01', is used to check that the results are comparable when +the number of threads is set to 2 if the number of realization is lower than the capacity. + + +*: BC stands for Boundary Conditions, T for Transmission, and V for Vacuum. + +Notes: + +- The test cases list is non-exhaustive compared to the number of possible combinations. + Test cases have been selected based on use and internal code logic. + + + +TODO: + +- Test with a lattice. + +""" + +import os + +import openmc +import openmc.lib +import pytest + +from tests.testing_harness import CollisionTrackTestHarness +from tests.regression_tests import config + + +@pytest.fixture(scope="function") +def two_threads(monkeypatch): + """Set the number of OMP threads to 2 for the test.""" + monkeypatch.setenv("OMP_NUM_THREADS", "2") + + +@pytest.fixture(scope="function") +def single_process(monkeypatch): + """Set the number of MPI process to 1 for the test.""" + monkeypatch.setitem(config, "mpi_np", "1") + + +@pytest.fixture(scope="module") +def model_1(): + """Cylindrical core contained in a first box which is contained in a larger box. + A lower universe is used to describe the interior of the first box which + contains the core and its surrounding space. + + """ + openmc.reset_auto_ids() + model = openmc.Model() + + # ============================================================================= + # Materials + # ============================================================================= + + fuel = openmc.Material(material_id=1) + fuel.add_nuclide("U234", 0.0004524) + fuel.add_nuclide("U235", 0.0506068) + fuel.add_nuclide("U238", 0.9487090) + fuel.add_nuclide("U236", 0.0002318) + fuel.add_nuclide("O16", 2.0) + fuel.set_density("g/cm3", 11.0) + + water = openmc.Material(material_id=11) + water.add_nuclide("H1", 2.0) + water.add_nuclide("O16", 1.0) + water.set_density("g/cm3", 1.0) + + # ============================================================================= + # Geometry + # ============================================================================= + + # ----------------------------------------------------------------------------- + # Cylindrical core + # ----------------------------------------------------------------------------- + + # Parameters + core_radius = 2.0 + core_height = 4.0 + + # Surfaces + core_cylinder = openmc.ZCylinder(r=core_radius) + core_lower_plane = openmc.ZPlane(-core_height / 2.0) + core_upper_plane = openmc.ZPlane(core_height / 2.0) + + # Region + core_region = -core_cylinder & +core_lower_plane & -core_upper_plane + + # Cells + core = openmc.Cell(fill=fuel, region=core_region, cell_id=22) + outside_core_region = +core_cylinder | -core_lower_plane | +core_upper_plane + outside_core = openmc.Cell( + fill=water, region=outside_core_region, cell_id=33) + + # Universe + inside_box1_universe = openmc.Universe( + cells=[core, outside_core], universe_id=77) + + # ----------------------------------------------------------------------------- + # Box 1 + # ----------------------------------------------------------------------------- + + # Parameters + box1_size = 6.0 + + # Surfaces + box1_rpp = openmc.model.RectangularParallelepiped( + -box1_size / 2.0, box1_size / 2.0, + -box1_size / 2.0, box1_size / 2.0, + -box1_size / 2.0, box1_size / 2.0, + ) + + # Cell + box1 = openmc.Cell(fill=inside_box1_universe, region=-box1_rpp, cell_id=5) + + # ----------------------------------------------------------------------------- + # Box 2 + # ----------------------------------------------------------------------------- + + # Parameters + box2_size = 8 + + # Surfaces + box2_rpp = openmc.model.RectangularParallelepiped( + -box2_size / 2.0, box2_size / 2.0, + -box2_size / 2.0, box2_size / 2.0, + -box2_size / 2.0, box2_size / 2.0, + boundary_type="vacuum" + ) + + # Cell + box2 = openmc.Cell(fill=water, region=-box2_rpp & +box1_rpp, cell_id=8) + + # Register geometry + model.geometry = openmc.Geometry([box1, box2]) + + # ============================================================================= + # Settings + # ============================================================================= + + model.settings = openmc.Settings() + model.settings.particles = 100 + model.settings.batches = 5 + model.settings.inactive = 1 + model.settings.seed = 1 + + bounds = [ + -core_radius, + -core_radius, + -core_height / 2.0, + core_radius, + core_radius, + core_height / 2.0, + ] + distribution = openmc.stats.Box(bounds[:3], bounds[3:]) + model.settings.source = openmc.IndependentSource( + space=distribution, constraints={'fissionable': True}) + + return model + + +@pytest.mark.parametrize( + "folder, model_name, parameter", + [("case_1_Reactions", "model_1", {"max_collisions": 300, "reactions": ["(n,fission)", 101]}), + ("case_2_Cell_ID", "model_1", { + "max_collisions": 300, "cell_ids": [22]}), + ("case_3_Material_ID", "model_1", { + "max_collisions": 300, "material_ids": [1]}), + ("case_4_Nuclide_ID", "model_1", { + "max_collisions": 300, "nuclides": ["O16", "U235"]}), + ("case_5_Universe_ID", "model_1", { + "max_collisions": 300, "cell_ids": [22], "universe_ids": [77]}), + ("case_6_deposited_energy_threshold", "model_1", { + "max_collisions": 300, "deposited_E_threshold": 5.5e5}), + ("case_7_all_parameters_used_together", "model_1", { + "max_collisions": 300, + "reactions": ["elastic", 18, "(n,disappear)"], + "material_ids": [1, 11], + "universe_ids": [77], + "nuclides": ["U238", "U235", "H1", "U234"], + "cell_ids": [22, 33], + "deposited_E_threshold": 1e5}) + ], +) +def test_collision_track_several_cases( + folder, model_name, parameter, request +): + # Since for these tests the actual number of collisions recorded is < max_collisions, + # we can run them with 1 or 2 threads, and in history or event mode. + model = request.getfixturevalue(model_name) + model.settings.collision_track = parameter + harness = CollisionTrackTestHarness( + "statepoint.5.h5", model=model, workdir=folder + ) + harness.main() + + +@pytest.mark.skipif(config["event"], reason="Results from history-based mode.") +def test_collision_track_2threads(model_1, two_threads, single_process): + # This test checks that the `max_collisions` setting is honored: + # no collisions beyond the specified limit should be recorded. + # + # For the result to be reproducible, the number of threads and + # the transport mode (history vs. event) must remain fixed. + assert os.environ["OMP_NUM_THREADS"] == "2" + assert config["mpi_np"] == "1" + model_1.settings.collision_track = { + "max_collisions": 200 + } + harness = CollisionTrackTestHarness( + "statepoint.5.h5", model=model_1, workdir="case_8_2threads" + ) + harness.main() diff --git a/tests/testing_harness.py b/tests/testing_harness.py index 11ced5b38..1ad91b7a8 100644 --- a/tests/testing_harness.py +++ b/tests/testing_harness.py @@ -68,7 +68,7 @@ class TestHarness: if config['mpi']: mpi_args = [config['mpiexec'], '-n', config['mpi_np']] openmc.run(openmc_exec=config['exe'], mpi_args=mpi_args, - event_based=config['event']) + event_based=config['event']) else: openmc.run(openmc_exec=config['exe'], event_based=config['event']) @@ -305,9 +305,12 @@ class PyAPITestHarness(TestHarness): else: self.execute_test() - def execute_test(self): + def execute_test(self, change_dir=False): """Build input XMLs, run OpenMC, and verify correct results.""" + base_dir = os.getcwd() if change_dir else None try: + if change_dir: + os.chdir(self.workdir) self._build_inputs() inputs = self._get_inputs() self._write_inputs(inputs) @@ -319,10 +322,15 @@ class PyAPITestHarness(TestHarness): self._compare_results() finally: self._cleanup() + if base_dir: + os.chdir(base_dir) - def update_results(self): + def update_results(self, change_dir=False): """Update results_true.dat and inputs_true.dat""" + base_dir = os.getcwd() if change_dir else None try: + if change_dir: + os.chdir(self.workdir) self._build_inputs() inputs = self._get_inputs() self._write_inputs(inputs) @@ -334,6 +342,8 @@ class PyAPITestHarness(TestHarness): self._overwrite_results() finally: self._cleanup() + if base_dir: + os.chdir(base_dir) def _build_inputs(self): """Write input XML files.""" @@ -371,7 +381,8 @@ class PyAPITestHarness(TestHarness): """Delete XMLs, statepoints, tally, and test files.""" super()._cleanup() output = ['materials.xml', 'geometry.xml', 'settings.xml', - 'tallies.xml', 'plots.xml', 'inputs_test.dat', 'model.xml'] + 'tallies.xml', 'plots.xml', 'inputs_test.dat', 'model.xml', + 'collision_track.h5', 'collision_track.mcpl'] for f in output: if os.path.exists(f): os.remove(f) @@ -389,6 +400,7 @@ class TolerantPyAPITestHarness(PyAPITestHarness): due to single precision usage (e.g., as in the random ray solver). """ + def _are_files_equal(self, actual_path, expected_path, tolerance): def isfloat(value): try: @@ -428,7 +440,8 @@ class TolerantPyAPITestHarness(PyAPITestHarness): def _compare_results(self): """Make sure the current results agree with the reference.""" - compare = self._are_files_equal('results_test.dat', 'results_true.dat', 1e-6) + compare = self._are_files_equal( + 'results_test.dat', 'results_true.dat', 1e-6) if not compare: expected = open('results_true.dat').readlines() actual = open('results_test.dat').readlines() @@ -476,6 +489,7 @@ class WeightWindowPyAPITestHarness(PyAPITestHarness): class PlotTestHarness(TestHarness): """Specialized TestHarness for running OpenMC plotting tests.""" + def __init__(self, plot_names, voxel_convert_checks=[]): super().__init__(None) self._plot_names = plot_names @@ -523,3 +537,105 @@ class PlotTestHarness(TestHarness): outstr = sha512.hexdigest() return outstr + + +class CollisionTrackTestHarness(PyAPITestHarness): + def __init__(self, statepoint_name, model=None, inputs_true=None, workdir=None): + super().__init__(statepoint_name, model, inputs_true) + self.workdir = workdir + + def _test_output_created(self): + """Make sure collision_track.h5 has also been created.""" + super()._test_output_created() + if self._model.settings.collision_track: + assert os.path.exists( + "collision_track.h5" + ), "collision_track file has not been created." + + def _compare_output(self): + """Compare collision_track.h5 files.""" + if self._model.settings.collision_track: + collision_track_true = self._return_collision_track_data( + "collision_track_true.h5") + collision_track_test = self._return_collision_track_data( + "collision_track.h5") + np.testing.assert_allclose( + collision_track_true, collision_track_test, rtol=1e-07) + + def main(self): + """Accept commandline arguments and either run or update tests.""" + if config["build_inputs"]: + self.build_inputs() + elif config["update"]: + self.update_results(change_dir=True) + else: + self.execute_test(change_dir=True) + + def build_inputs(self): + """Build inputs.""" + base_dir = os.getcwd() + try: + os.chdir(self.workdir) + self._build_inputs() + finally: + os.chdir(base_dir) + + def _overwrite_results(self): + """Also add the 'collision_track.h5' file during overwriting.""" + super()._overwrite_results() + if os.path.exists("collision_track.h5"): + shutil.copyfile("collision_track.h5", "collision_track_true.h5") + + @staticmethod + def _return_collision_track_data(filepath): + """ + Read a collision_track file and return a sorted array composed + of flatten arrays of collision information. + + Parameters + ---------- + filepath : str + Path to the collision_track file + + Returns + ------- + data : np.array + Sorted array composed of flatten arrays of collision_track data for + each collision information + """ + data = [] + keys = [] + + # Read source file + source = openmc.read_collision_track_file(filepath) + for src in source: + r = src['r'] + u = src['u'] + e = src['E'] + de = src['dE'] + time = src['time'] + wgt = src['wgt'] + delayed_group = src['delayed_group'] + cell_id = src['cell_id'] + nuclide_id = src['nuclide_id'] + material_id = src['material_id'] + universe_id = src['universe_id'] + n_collision = src['n_collision'] + event_mt = src['event_mt'] + key = ( + f"{r[0]:.10e} {r[1]:.10e} {r[2]:.10e} {u[0]:.10e} {u[1]:.10e} {u[2]:.10e}" + f"{e:.10e} {de:.10e} {time:.10e} {wgt:.10e} {event_mt} {delayed_group} {cell_id}" + f"{nuclide_id} {material_id} {universe_id} {n_collision} " + ) + keys.append(key) + values = [*r, *u, e, de, time, wgt, event_mt, + delayed_group, cell_id, nuclide_id, material_id, + universe_id, n_collision] + assert len(values) == 17 + data.append(values) + + data = np.array(data) + keys = np.array(keys) + sorted_idx = np.argsort(keys, kind='stable') + + return data[sorted_idx] diff --git a/tests/unit_tests/test_collision_track.py b/tests/unit_tests/test_collision_track.py new file mode 100644 index 000000000..9bc6a8c15 --- /dev/null +++ b/tests/unit_tests/test_collision_track.py @@ -0,0 +1,127 @@ +"""Test the 'collision_track' setting used to store particle information +during specified collision conditions in a file for a given simulation.""" + +import openmc +import pytest +import h5py +import numpy as np + +from tests.testing_harness import CollisionTrackTestHarness as ctt + + +@pytest.fixture(scope="module") +def geometry(): + """Simple hydrogen sphere geometry""" + openmc.reset_auto_ids() + material = openmc.Material(name="H1") + material.add_element("H", 1.0) + sphere = openmc.Sphere(r=1.0, boundary_type="vacuum") + cell = openmc.Cell(region=-sphere, fill=material) + return openmc.Geometry([cell]) + + +@pytest.mark.parametrize( + "parameter", + [ + {"max_collisions": 200}, + {"max_collisions": 200, "reactions": ["(n,disappear)"]}, + {"max_collisions": 200, "cell_ids": [1]}, + {"max_collisions": 200, "material_ids": [1]}, + {"max_collisions": 200, "universe_ids": [1]}, + {"max_collisions": 200, "nuclides": ["H1"]}, + {"max_collisions": 200, "deposited_E_threshold": 200000.0}, + {"max_collisions": 200, "mcpl": True} + + ], +) +def test_xml_serialization(parameter, run_in_tmpdir): + """Check that the different use cases can be written and read in XML.""" + settings = openmc.Settings() + settings.collision_track = parameter + settings.export_to_xml() + + read_settings = openmc.Settings.from_xml() + assert read_settings.collision_track == parameter + + +@pytest.fixture(scope="module") +def model(): + """Simple hydrogen sphere divided in two hemispheres + by a z-plane to form 2 cells.""" + openmc.reset_auto_ids() + model = openmc.Model() + + # Material + material = openmc.Material(name="H1") + material.add_element("H", 1.0) + + # Geometry + radius = 1.0 + sphere = openmc.Sphere(r=radius, boundary_type="reflective") + plane = openmc.ZPlane(0.0) + cell_1 = openmc.Cell(region=-sphere & -plane, fill=material, cell_id=1) + cell_2 = openmc.Cell(region=-sphere & +plane, fill=material, cell_id=2) + root = openmc.Universe(cells=[cell_1, cell_2]) + model.geometry = openmc.Geometry(root) + + # Settings + model.settings = openmc.Settings() + model.settings.run_mode = "fixed source" + model.settings.particles = 1 + model.settings.batches = 1 + model.settings.seed = 2 + + bounds = [-radius, -radius, -radius, radius, radius, radius] + distribution = openmc.stats.Box(bounds[:3], bounds[3:]) + model.settings.source = openmc.IndependentSource(space=distribution) + + return model + + +def test_particle_location(run_in_tmpdir, model): + """Test the location of particles with respected to the "cell_ids" + and the location x, y, z of the particle itself. the upper sphere will + have positive z component and the bottom sphere a negative z compnent. + + """ + model.settings.collision_track = { + "max_collisions": 200, + "reactions": ["elastic"], + "cell_ids": [1, 2] + } + model.run() + + with h5py.File("collision_track.h5", "r") as f: + source = f["collision_track_bank"] + + assert len(source) == 60 + + # We want to verify that the collisions happenening are in the right cells + # and the position of the particle is either positive or negative relative + # to the z plane. In this case, we track the position of the particle + # relative to the cell_id already set. + for point in source: + if point['cell_id'] == 1: + assert point['r'][2] < 0.0 # z component negative + elif point['cell_id'] == 2: + assert point["r"][2] > 0.0 # z component positive + else: + assert False + + +def test_format_similarity(run_in_tmpdir, model): + model.settings.collision_track = {"max_collisions": 200, "reactions": ['elastic'], + "cell_ids": [1, 2], "mcpl": False} + model.run() + data_h5 = ctt._return_collision_track_data('collision_track.h5') + + model.settings.collision_track["mcpl"] = True + model.run() + data_mcpl = ctt._return_collision_track_data('collision_track.mcpl') + + assert len(data_h5) == 60 + assert len(data_mcpl) == 60 + + np.testing.assert_allclose(data_h5, data_mcpl, rtol=1e-05) + # tolerance not that low due to the strings that is saved in MCPL, + # not enough precision! From 8d618716b55d92e892314d966ac75ffe5b19b7d7 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 13 Nov 2025 17:14:39 -0600 Subject: [PATCH 154/373] Avoid multiprocessing Pool when running depletion tests with MPI (#3633) --- tests/conftest.py | 21 +++++++++++++++++-- .../deplete_no_transport/test.py | 4 ++++ .../deplete_with_transport/test.py | 2 ++ 3 files changed, 25 insertions(+), 2 deletions(-) diff --git a/tests/conftest.py b/tests/conftest.py index fa6718502..71dd5ebf5 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -29,12 +29,29 @@ def run_in_tmpdir(tmpdir): yield finally: orig.chdir() - + @pytest.fixture(scope="module") def endf_data(): - return os.environ['OPENMC_ENDF_DATA'] + return os.environ['OPENMC_ENDF_DATA'] @pytest.fixture(scope='session', autouse=True) def resolve_paths(): with openmc.config.patch('resolve_paths', False): yield + + +@pytest.fixture(scope='session', autouse=True) +def disable_depletion_multiprocessing_under_mpi(): + """Fork-based depletion multiprocessing may deadlock if MPI is active.""" + if not regression_config['mpi']: + yield + return + + from openmc.deplete import pool + + original_setting = pool.USE_MULTIPROCESSING + pool.USE_MULTIPROCESSING = False + try: + yield + finally: + pool.USE_MULTIPROCESSING = original_setting diff --git a/tests/regression_tests/deplete_no_transport/test.py b/tests/regression_tests/deplete_no_transport/test.py index 63ae584e1..5550ad048 100644 --- a/tests/regression_tests/deplete_no_transport/test.py +++ b/tests/regression_tests/deplete_no_transport/test.py @@ -76,6 +76,8 @@ def test_against_self(run_in_tmpdir, dt = [360] # single step # Perform simulation using the predictor algorithm + if config['mpi'] and multiproc: + pytest.skip("Multiprocessing depletion is disabled when MPI is enabled.") openmc.deplete.pool.USE_MULTIPROCESSING = multiproc openmc.deplete.PredictorIntegrator(op, dt, @@ -135,6 +137,8 @@ def test_against_coupled(run_in_tmpdir, dt = [dt] # single step # Perform simulation using the predictor algorithm + if config['mpi'] and multiproc: + pytest.skip("Multiprocessing depletion is disabled when MPI is enabled.") openmc.deplete.pool.USE_MULTIPROCESSING = multiproc openmc.deplete.PredictorIntegrator( op, dt, power=174, timestep_units=time_units).integrate() diff --git a/tests/regression_tests/deplete_with_transport/test.py b/tests/regression_tests/deplete_with_transport/test.py index 0f7ebf00f..a2be22c56 100644 --- a/tests/regression_tests/deplete_with_transport/test.py +++ b/tests/regression_tests/deplete_with_transport/test.py @@ -65,6 +65,8 @@ def test_full(run_in_tmpdir, problem, multiproc): power = 2.337e15*4*JOULE_PER_EV*1e6 # MeV/second cm from CASMO # Perform simulation using the predictor algorithm + if config['mpi'] and multiproc: + pytest.skip("Multiprocessing depletion is disabled when MPI is enabled.") openmc.deplete.pool.USE_MULTIPROCESSING = multiproc openmc.deplete.PredictorIntegrator(op, dt, power).integrate() From 7815d3a680de21362e7fec64c871ecbab1150421 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Thu, 13 Nov 2025 23:27:17 -0600 Subject: [PATCH 155/373] Fix typo in DAGMC lost particle test (#3634) --- tests/unit_tests/dagmc/test_lost_particles.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/unit_tests/dagmc/test_lost_particles.py b/tests/unit_tests/dagmc/test_lost_particles.py index 502bd795e..3a4166009 100644 --- a/tests/unit_tests/dagmc/test_lost_particles.py +++ b/tests/unit_tests/dagmc/test_lost_particles.py @@ -70,12 +70,12 @@ def test_lost_particles(run_in_tmpdir, broken_dagmc_model): openmc.run() # run this again, but with the dagmc universe as the root unvierse + # to ensure that lost particles are still caught in this case for univ in broken_dagmc_model.geometry.get_all_universes().values(): if isinstance(univ, openmc.DAGMCUniverse): - broken_dagmc_model.geometry.root_unvierse = univ + broken_dagmc_model.geometry.root_universe = univ break broken_dagmc_model.export_to_xml() with pytest.raises(RuntimeError, match='Maximum number of lost particles has been reached.'): openmc.run() - From 5c63e0df21a25e2c9a25f8be6cfd23a09d6007b3 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 18 Nov 2025 17:57:12 -0600 Subject: [PATCH 156/373] Fix a few warnings, rename add_to_tallies_file (#3639) --- docs/source/usersguide/random_ray.rst | 2 +- openmc/deplete/chain.py | 13 +++--- openmc/mgxs/library.py | 18 +++++--- openmc/mgxs/mgxs.py | 4 +- openmc/model/model.py | 6 +-- openmc/tallies.py | 45 +++++++------------ .../mgxs_library_ce_to_mg/test.py | 2 +- .../mgxs_library_ce_to_mg_nuclides/test.py | 2 +- .../mgxs_library_condense/test.py | 2 +- .../mgxs_library_correction/test.py | 2 +- .../mgxs_library_distribcell/test.py | 2 +- .../mgxs_library_hdf5/test.py | 2 +- .../mgxs_library_histogram/test.py | 2 +- .../mgxs_library_mesh/test.py | 2 +- .../mgxs_library_no_nuclides/test.py | 2 +- .../mgxs_library_nuclides/test.py | 2 +- .../mgxs_library_specific_nuclides/test.py | 2 +- 17 files changed, 54 insertions(+), 56 deletions(-) diff --git a/docs/source/usersguide/random_ray.rst b/docs/source/usersguide/random_ray.rst index 138ae910c..d5d752a83 100644 --- a/docs/source/usersguide/random_ray.rst +++ b/docs/source/usersguide/random_ray.rst @@ -765,7 +765,7 @@ energy decomposition:: # Create a "tallies.xml" file for the MGXS Library tallies = openmc.Tallies() - mgxs_lib.add_to_tallies_file(tallies, merge=True) + mgxs_lib.add_to_tallies(tallies, merge=True) # Export tallies.export_to_xml() diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index f34416d56..873d7ca89 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -630,7 +630,7 @@ class Chain: n = len(self) - # we accumulate indices and value entries for everything and create the matrix + # we accumulate indices and value entries for everything and create the matrix # in one step at the end to avoid expensive index checks scipy otherwise does. rows, cols, vals = [], [], [] def setval(i, j, val): @@ -716,14 +716,17 @@ class Chain: return sp.csc_matrix((vals, (rows, cols)), shape=(n, n)) def add_redox_term(self, matrix, buffer, oxidation_states): - """Adds a redox term to the depletion matrix from data contained in + r"""Adds a redox term to the depletion matrix from data contained in the matrix itself and a few user-inputs. The redox term to add to the buffer nuclide :math:`N_j` can be written - as: :math:`\frac{dN_j(t)}{dt} = - \cdots - \frac{1}{OS_j}\sum_i N_i a_{ij} \cdot OS_i ` + as: - where :math:`OS` is the oxidation states vector and `a_{ij}` the + .. math:: + \frac{dN_j(t)}{dt} = \cdots - \frac{1}{OS_j}\sum_i N_i a_{ij} + \cdot OS_i + + where :math:`OS` is the oxidation states vector and :math:`a_{ij}` the corresponding term in the Bateman matrix. Parameters diff --git a/openmc/mgxs/library.py b/openmc/mgxs/library.py index f782cbe9e..b476de902 100644 --- a/openmc/mgxs/library.py +++ b/openmc/mgxs/library.py @@ -556,14 +556,14 @@ class Library: self.all_mgxs[domain.id][mgxs_type] = mgxs - def add_to_tallies_file(self, tallies_file, merge=True): - """Add all tallies from all MGXS objects to a tallies file. + def add_to_tallies(self, tallies, merge=True): + """Add tallies from all MGXS objects to a tallies object. NOTE: This assumes that :meth:`Library.build_library` has been called Parameters ---------- - tallies_file : openmc.Tallies + tallies : openmc.Tallies A Tallies collection to add each MGXS' tallies to generate a 'tallies.xml' input file for OpenMC merge : bool @@ -572,7 +572,7 @@ class Library: """ - cv.check_type('tallies_file', tallies_file, openmc.Tallies) + cv.check_type('tallies', tallies, openmc.Tallies) # Add tallies from each MGXS for each domain and mgxs type for domain in self.domains: @@ -587,7 +587,15 @@ class Library: = list(range(1, self.num_delayed_groups + 1)) for tally in mgxs.tallies.values(): - tallies_file.append(tally, merge=merge) + tallies.append(tally, merge=merge) + + def add_to_tallies_file(self, tallies_file, merge=True): + warn( + "The Library.add_to_tallies_file(...) method has been renamed to" + "add_to_tallies(...) and will be removed in a future version of " + "OpenMC.", FutureWarning + ) + self.add_to_tallies(tallies_file, merge=merge) def load_from_statepoint(self, statepoint): """Extracts tallies in an OpenMC StatePoint with the data needed to diff --git a/openmc/mgxs/mgxs.py b/openmc/mgxs/mgxs.py index 533ab0ad3..f621db092 100644 --- a/openmc/mgxs/mgxs.py +++ b/openmc/mgxs/mgxs.py @@ -2127,8 +2127,8 @@ class MGXS: df['std. dev.'] /= np.tile(densities, tile_factor) # Replace NaNs by zeros (happens if nuclide density is zero) - df['mean'].replace(np.nan, 0.0, inplace=True) - df['std. dev.'].replace(np.nan, 0.0, inplace=True) + df['mean'] = df['mean'].replace(np.nan, 0.0) + df['std. dev.'] = df['std. dev.'].replace(np.nan, 0.0) # Sort the dataframe by domain type id (e.g., distribcell id) and # energy groups such that data is from fast to thermal diff --git a/openmc/model/model.py b/openmc/model/model.py index 64294c23c..10e5cbfc7 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1791,7 +1791,7 @@ class Model: mgxs_lib.build_library() # Create a "tallies.xml" file for the MGXS Library - mgxs_lib.add_to_tallies_file(model.tallies, merge=True) + mgxs_lib.add_to_tallies(model.tallies, merge=True) # Run statepoint_filename = model.run(cwd=directory) @@ -1980,7 +1980,7 @@ class Model: mgxs_lib.build_library() # Create a "tallies.xml" file for the MGXS Library - mgxs_lib.add_to_tallies_file(model.tallies, merge=True) + mgxs_lib.add_to_tallies(model.tallies, merge=True) # Run statepoint_filename = model.run(cwd=directory) @@ -2075,7 +2075,7 @@ class Model: mgxs_lib.build_library() # Create a "tallies.xml" file for the MGXS Library - mgxs_lib.add_to_tallies_file(model.tallies, merge=True) + mgxs_lib.add_to_tallies(model.tallies, merge=True) # Run statepoint_filename = model.run(cwd=directory) diff --git a/openmc/tallies.py b/openmc/tallies.py index 25ec29a58..add356579 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -738,13 +738,9 @@ class Tally(IDManagerMixin): Notes ----- - This test is based on D'Agostino and Pearson's test [1]_. The test - requires at least 8 realizations to produce valid results. - - References - ---------- - .. [1] D'Agostino, R. B. (1971), "An omnibus test of normality for - moderate and large sample size", Biometrika, 58, 341-348 + This test is based on `D'Agostino and Pearson's test + `_. The test requires at least + 8 realizations to produce valid results. """ n = self.num_realizations @@ -788,8 +784,8 @@ class Tally(IDManagerMixin): Parameters ---------- alternative : {'two-sided', 'less', 'greater'}, optional - Defines the alternative hypothesis. Default is 'two-sided'. - The following options are available: + Defines the alternative hypothesis. Default is 'two-sided'. The + following options are available: * 'two-sided': the kurtosis of the distribution is different from that of the normal distribution @@ -813,14 +809,9 @@ class Tally(IDManagerMixin): Notes ----- - This test is based on D'Agostino and Pearson's test [1]_. The test - is typically recommended for at least 20 realizations to produce - valid results. - - References - ---------- - .. [1] D'Agostino, R. B. (1971), "An omnibus test of normality for - moderate and large sample size", Biometrika, 58, 341-348 + This test is based on `D'Agostino and Pearson's test + `_. The test is typically + recommended for at least 20 realizations to produce valid results. """ n = self.num_realizations @@ -855,9 +846,9 @@ class Tally(IDManagerMixin): def normaltest(self, alternative: str = "two-sided"): """Perform D'Agostino and Pearson's omnibus test for normality. - This method tests the null hypothesis that a sample comes from a - normal distribution. It combines skewness and kurtosis to produce an - omnibus test of normality. + This method tests the null hypothesis that a sample comes from a normal + distribution. It combines skewness and kurtosis to produce an omnibus + test of normality. Parameters ---------- @@ -886,23 +877,19 @@ class Tally(IDManagerMixin): Notes ----- This test combines a test for skewness and a test for kurtosis to - produce an omnibus test [1]_. The test statistic is: + produce an `omnibus test `_. + The test statistic is: .. math:: K^2 = Z_1^2 + Z_2^2 - where :math:`Z_1` is the z-score from the skewness test and - :math:`Z_2` is the z-score from the kurtosis test. This statistic - follows a chi-square distribution with 2 degrees of freedom. + where :math:`Z_1` is the z-score from the skewness test and :math:`Z_2` + is the z-score from the kurtosis test. This statistic follows a + chi-square distribution with 2 degrees of freedom. The test requires at least 20 realizations to produce valid results. - References - ---------- - .. [1] D'Agostino, R. B. and Pearson, E. S. (1973), "Tests for - departure from normality", Biometrika, 60, 613-622 - """ n = self.num_realizations if n < 20: diff --git a/tests/regression_tests/mgxs_library_ce_to_mg/test.py b/tests/regression_tests/mgxs_library_ce_to_mg/test.py index 48a715997..075167f58 100644 --- a/tests/regression_tests/mgxs_library_ce_to_mg/test.py +++ b/tests/regression_tests/mgxs_library_ce_to_mg/test.py @@ -28,7 +28,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Initialize a tallies file - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=False) def _run_openmc(self): # Initial run diff --git a/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/test.py b/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/test.py index a77ad2429..489105f8f 100644 --- a/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/test.py +++ b/tests/regression_tests/mgxs_library_ce_to_mg_nuclides/test.py @@ -28,7 +28,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Initialize a tallies file - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=False) def _run_openmc(self): # Initial run diff --git a/tests/regression_tests/mgxs_library_condense/test.py b/tests/regression_tests/mgxs_library_condense/test.py index a7e60617f..bbc4c11bf 100644 --- a/tests/regression_tests/mgxs_library_condense/test.py +++ b/tests/regression_tests/mgxs_library_condense/test.py @@ -36,7 +36,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Add tallies - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=False) def _get_results(self, hash_output=False): """Digest info in the statepoint and return as a string.""" diff --git a/tests/regression_tests/mgxs_library_correction/test.py b/tests/regression_tests/mgxs_library_correction/test.py index 05eedfef8..64e638e44 100644 --- a/tests/regression_tests/mgxs_library_correction/test.py +++ b/tests/regression_tests/mgxs_library_correction/test.py @@ -29,7 +29,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Add tallies - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=False) def _get_results(self, hash_output=False): """Digest info in the statepoint and return as a string.""" diff --git a/tests/regression_tests/mgxs_library_distribcell/test.py b/tests/regression_tests/mgxs_library_distribcell/test.py index fd6c8e938..464b309c0 100644 --- a/tests/regression_tests/mgxs_library_distribcell/test.py +++ b/tests/regression_tests/mgxs_library_distribcell/test.py @@ -36,7 +36,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Add tallies - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=False) self._model.tallies.export_to_xml() def _get_results(self, hash_output=False): diff --git a/tests/regression_tests/mgxs_library_hdf5/test.py b/tests/regression_tests/mgxs_library_hdf5/test.py index 06625c25f..4fb4bf093 100644 --- a/tests/regression_tests/mgxs_library_hdf5/test.py +++ b/tests/regression_tests/mgxs_library_hdf5/test.py @@ -40,7 +40,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Add tallies - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=False) def _get_results(self, hash_output=False): """Digest info in the statepoint and return as a string.""" diff --git a/tests/regression_tests/mgxs_library_histogram/test.py b/tests/regression_tests/mgxs_library_histogram/test.py index b9905910a..42fc1957a 100644 --- a/tests/regression_tests/mgxs_library_histogram/test.py +++ b/tests/regression_tests/mgxs_library_histogram/test.py @@ -30,7 +30,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Add tallies - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=False) def _get_results(self, hash_output=False): """Digest info in the statepoint and return as a string.""" diff --git a/tests/regression_tests/mgxs_library_mesh/test.py b/tests/regression_tests/mgxs_library_mesh/test.py index 89c68a75a..c1a5980b5 100644 --- a/tests/regression_tests/mgxs_library_mesh/test.py +++ b/tests/regression_tests/mgxs_library_mesh/test.py @@ -57,7 +57,7 @@ def model(): model.mgxs_lib.build_library() # Add tallies - model.mgxs_lib.add_to_tallies_file(model.tallies, merge=False) + model.mgxs_lib.add_to_tallies(model.tallies, merge=False) return model diff --git a/tests/regression_tests/mgxs_library_no_nuclides/test.py b/tests/regression_tests/mgxs_library_no_nuclides/test.py index af14a5dc8..a02086af3 100644 --- a/tests/regression_tests/mgxs_library_no_nuclides/test.py +++ b/tests/regression_tests/mgxs_library_no_nuclides/test.py @@ -39,7 +39,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Add tallies - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=False) def _get_results(self, hash_output=False): """Digest info in the statepoint and return as a string.""" diff --git a/tests/regression_tests/mgxs_library_nuclides/test.py b/tests/regression_tests/mgxs_library_nuclides/test.py index 8a7673565..a10070358 100644 --- a/tests/regression_tests/mgxs_library_nuclides/test.py +++ b/tests/regression_tests/mgxs_library_nuclides/test.py @@ -36,7 +36,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Add tallies - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=False) def _get_results(self, hash_output=True): """Digest info in the statepoint and return as a string.""" diff --git a/tests/regression_tests/mgxs_library_specific_nuclides/test.py b/tests/regression_tests/mgxs_library_specific_nuclides/test.py index 61910e539..0ccbb83bd 100644 --- a/tests/regression_tests/mgxs_library_specific_nuclides/test.py +++ b/tests/regression_tests/mgxs_library_specific_nuclides/test.py @@ -37,7 +37,7 @@ class MGXSTestHarness(PyAPITestHarness): self.mgxs_lib.build_library() # Add tallies - self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=True) + self.mgxs_lib.add_to_tallies(self._model.tallies, merge=True) def _get_results(self, hash_output=True): """Digest info in the statepoint and return as a string.""" From 028f4404485407b01a31c44f30249852601a29c8 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Wed, 19 Nov 2025 11:19:27 -0600 Subject: [PATCH 157/373] Support MPI parallelism in R2SManager (#3632) --- openmc/deplete/microxs.py | 31 +++++++++++++------------ openmc/deplete/r2s.py | 48 ++++++++++++++++++++++++--------------- openmc/lib/core.py | 45 ++++++++++++++++++++++++++++-------- 3 files changed, 82 insertions(+), 42 deletions(-) diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index d7624955e..f4bdc6795 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -170,13 +170,14 @@ def get_microxs_and_flux( # Reinitialize with tallies openmc.lib.init(intracomm=comm) - # create temporary run with TemporaryDirectory() as temp_dir: - if run_kwargs is None: - run_kwargs = {} - else: - run_kwargs = dict(run_kwargs) - run_kwargs.setdefault('cwd', temp_dir) + # Indicate to run in temporary directory unless being executed through + # openmc.lib, in which case we don't need to specify the cwd + run_kwargs = dict(run_kwargs) if run_kwargs else {} + if not openmc.lib.is_initialized: + run_kwargs.setdefault('cwd', temp_dir) + + # Run transport simulation statepoint_path = model.run(**run_kwargs) if comm.rank == 0: @@ -189,15 +190,18 @@ def get_microxs_and_flux( if path_input is not None: model.export_to_model_xml(path_input) - with StatePoint(statepoint_path) as sp: - if reaction_rate_mode == 'direct': - rr_tally = sp.tallies[rr_tally.id] - rr_tally._read_results() - flux_tally = sp.tallies[flux_tally.id] - flux_tally._read_results() + # Broadcast updated statepoint path to all ranks + statepoint_path = comm.bcast(statepoint_path) + + # Read in tally results (on all ranks) + with StatePoint(statepoint_path) as sp: + if reaction_rate_mode == 'direct': + rr_tally = sp.tallies[rr_tally.id] + rr_tally._read_results() + flux_tally = sp.tallies[flux_tally.id] + flux_tally._read_results() # Get flux values and make energy groups last dimension - flux_tally = comm.bcast(flux_tally) flux = flux_tally.get_reshaped_data() # (domains, groups, 1, 1) flux = np.moveaxis(flux, 1, -1) # (domains, 1, 1, groups) @@ -206,7 +210,6 @@ def get_microxs_and_flux( if reaction_rate_mode == 'direct': # Get reaction rates - rr_tally = comm.bcast(rr_tally) reaction_rates = rr_tally.get_reshaped_data() # (domains, groups, nuclides, reactions) # Make energy groups last dimension diff --git a/openmc/deplete/r2s.py b/openmc/deplete/r2s.py index 7b5deddc2..7f3e94edd 100644 --- a/openmc/deplete/r2s.py +++ b/openmc/deplete/r2s.py @@ -11,6 +11,9 @@ from . import IndependentOperator, PredictorIntegrator from .microxs import get_microxs_and_flux, write_microxs_hdf5, read_microxs_hdf5 from .results import Results from ..checkvalue import PathLike +from ..mpi import comm +from openmc.lib import TemporarySession +from openmc.utility_funcs import change_directory def get_activation_materials( @@ -199,8 +202,10 @@ class R2SManager: """ if output_dir is None: + # Create timestamped output directory and broadcast to all ranks for + # consistency (different ranks may have slightly different times) stamp = datetime.now().strftime('%Y-%m-%dT%H-%M-%S') - output_dir = Path(f'r2s_{stamp}') + output_dir = Path(comm.bcast(f'r2s_{stamp}')) # Set run_kwargs for the neutron transport step if micro_kwargs is None: @@ -257,18 +262,19 @@ class R2SManager: """ - output_dir = Path(output_dir) + output_dir = Path(output_dir).resolve() output_dir.mkdir(parents=True, exist_ok=True) if self.method == 'mesh-based': # Compute material volume fractions on the mesh if mat_vol_kwargs is None: mat_vol_kwargs = {} - self.results['mesh_material_volumes'] = mmv = \ - self.domains.material_volumes(self.neutron_model, **mat_vol_kwargs) + self.results['mesh_material_volumes'] = mmv = comm.bcast( + self.domains.material_volumes(self.neutron_model, **mat_vol_kwargs)) # Save results to file - mmv.save(output_dir / 'mesh_material_volumes.npz') + if comm.rank == 0: + mmv.save(output_dir / 'mesh_material_volumes.npz') # Create mesh-material filter based on what combos were found domains = openmc.MeshMaterialFilter.from_volumes(self.domains, mmv) @@ -299,13 +305,16 @@ class R2SManager: micro_kwargs.setdefault('path_statepoint', output_dir / 'statepoint.h5') micro_kwargs.setdefault('path_input', output_dir / 'model.xml') - # Run neutron transport and get fluxes and micros - self.results['fluxes'], self.results['micros'] = get_microxs_and_flux( - self.neutron_model, domains, **micro_kwargs) + # Run neutron transport and get fluxes and micros. Run via openmc.lib to + # maintain a consistent parallelism strategy with the activation step. + with TemporarySession(): + self.results['fluxes'], self.results['micros'] = get_microxs_and_flux( + self.neutron_model, domains, **micro_kwargs) # Save flux and micros to file - np.save(output_dir / 'fluxes.npy', self.results['fluxes']) - write_microxs_hdf5(self.results['micros'], output_dir / 'micros.h5') + if comm.rank == 0: + np.save(output_dir / 'fluxes.npy', self.results['fluxes']) + write_microxs_hdf5(self.results['micros'], output_dir / 'micros.h5') def step2_activation( self, @@ -457,15 +466,17 @@ class R2SManager: # photon model if it is different from the neutron model to account for # potential material changes if self.method == 'mesh-based' and different_photon_model: - self.results['mesh_material_volumes_photon'] = photon_mmv = \ - self.domains.material_volumes(self.photon_model, **mat_vol_kwargs) + self.results['mesh_material_volumes_photon'] = photon_mmv = comm.bcast( + self.domains.material_volumes(self.photon_model, **mat_vol_kwargs)) # Save photon MMV results to file - photon_mmv.save(output_dir / 'mesh_material_volumes.npz') + if comm.rank == 0: + photon_mmv.save(output_dir / 'mesh_material_volumes.npz') - tally_ids = [tally.id for tally in self.photon_model.tallies] - with open(output_dir / 'tally_ids.json', 'w') as f: - json.dump(tally_ids, f) + if comm.rank == 0: + tally_ids = [tally.id for tally in self.photon_model.tallies] + with open(output_dir / 'tally_ids.json', 'w') as f: + json.dump(tally_ids, f) self.results['photon_tallies'] = {} @@ -514,8 +525,9 @@ class R2SManager: time_index = len(self.results['depletion_results']) + time_index # Run photon transport calculation - run_kwargs['cwd'] = Path(output_dir) / f'time_{time_index}' - statepoint_path = self.photon_model.run(**run_kwargs) + photon_dir = Path(output_dir) / f'time_{time_index}' + with TemporarySession(self.photon_model, cwd=photon_dir): + statepoint_path = self.photon_model.run(**run_kwargs) # Store tally results with openmc.StatePoint(statepoint_path) as sp: diff --git a/openmc/lib/core.py b/openmc/lib/core.py index 9f8db69d5..cfccecef2 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -13,6 +13,7 @@ from numpy.ctypeslib import as_array from . import _dll from .error import _error_handler +from ..mpi import comm from openmc.checkvalue import PathLike import openmc.lib import openmc @@ -632,6 +633,9 @@ class TemporarySession: model : openmc.Model, optional OpenMC model to use for the session. If None, a minimal working model is created. + cwd : PathLike, optional + Working directory in which to run OpenMC. If None, a temporary directory + is created and deleted automatically. **init_kwargs Keyword arguments to pass to :func:`openmc.lib.init`. @@ -639,10 +643,13 @@ class TemporarySession: ---------- model : openmc.Model The OpenMC model used for the session. + comm : mpi4py.MPI.Intracomm + The MPI intracommunicator used for the session. """ - def __init__(self, model=None, **init_kwargs): - self.init_kwargs = init_kwargs + def __init__(self, model=None, cwd=None, **init_kwargs): + self.init_kwargs = dict(init_kwargs) + self.cwd = cwd if model is None: surf = openmc.Sphere(boundary_type="vacuum") cell = openmc.Cell(region=-surf) @@ -652,6 +659,10 @@ class TemporarySession: particles=1, batches=1, output={'summary': False}) self.model = model + # Determine MPI intercommunicator + self.init_kwargs.setdefault('intracomm', comm) + self.comm = self.init_kwargs['intracomm'] + def __enter__(self): """Initialize the OpenMC library in a temporary directory.""" # If already initialized, the context manager is a no-op @@ -662,14 +673,24 @@ class TemporarySession: # Store original working directory self.orig_dir = Path.cwd() - # Set up temporary directory - self.tmp_dir = TemporaryDirectory() - working_dir = Path(self.tmp_dir.name) - working_dir.mkdir(parents=True, exist_ok=True) - os.chdir(working_dir) + if self.cwd is None: + # Set up temporary directory on rank 0 + if self.comm.rank == 0: + self._tmp_dir = TemporaryDirectory() + self.cwd = self._tmp_dir.name - # Export model and initialize OpenMC - self.model.export_to_model_xml() + # Broadcast the path so that all ranks use the same directory + self.cwd = self.comm.bcast(self.cwd) + + # Create and change to specified directory + self.cwd = Path(self.cwd) + self.cwd.mkdir(parents=True, exist_ok=True) + os.chdir(self.cwd) + + # Export model on first rank and initialize OpenMC + if self.comm.rank == 0: + self.model.export_to_model_xml() + self.comm.barrier() openmc.lib.init(**self.init_kwargs) return self @@ -683,7 +704,11 @@ class TemporarySession: finalize() finally: os.chdir(self.orig_dir) - self.tmp_dir.cleanup() + + # Make sure all ranks have finalized before deleting temporary dir + self.comm.barrier() + if hasattr(self, '_tmp_dir'): + self._tmp_dir.cleanup() class _DLLGlobal: From f544d02e499248281050ef2272d042c4a7933858 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Wed, 19 Nov 2025 11:26:57 -0600 Subject: [PATCH 158/373] Don't write reaction rates in depletion results by default, remove per-stage data for multistage integrators (#3609) --- docs/source/io_formats/depletion_results.rst | 26 +-- openmc/deplete/abc.py | 153 ++++++++----- openmc/deplete/integrators.py | 85 +++---- openmc/deplete/results.py | 8 +- openmc/deplete/stepresult.py | 222 +++++++++++-------- tests/unit_tests/test_deplete_continue.py | 8 +- tests/unit_tests/test_deplete_integrator.py | 93 +++++--- tests/unit_tests/test_deplete_restart.py | 14 +- 8 files changed, 336 insertions(+), 273 deletions(-) diff --git a/docs/source/io_formats/depletion_results.rst b/docs/source/io_formats/depletion_results.rst index 7035fc9c9..b2a726dad 100644 --- a/docs/source/io_formats/depletion_results.rst +++ b/docs/source/io_formats/depletion_results.rst @@ -4,7 +4,7 @@ Depletion Results File Format ============================= -The current version of the depletion results file format is 1.1. +The current version of the depletion results file format is 1.2. **/** @@ -12,22 +12,20 @@ The current version of the depletion results file format is 1.1. - **version** (*int[2]*) -- Major and minor version of the statepoint file format. -:Datasets: - **eigenvalues** (*double[][][2]*) -- k-eigenvalues at each - time/stage. This array has shape (number of timesteps, number of - stages, value). The last axis contains the eigenvalue and the - associated uncertainty - - **number** (*double[][][][]*) -- Total number of atoms. This array - has shape (number of timesteps, number of stages, number of +:Datasets: - **eigenvalues** (*double[][2]*) -- k-eigenvalues at each timestep. + This array has shape (number of timesteps, 2). The second axis + contains the eigenvalue and its associated uncertainty. + - **number** (*double[][][]*) -- Total number of atoms at each + timestep. This array has shape (number of timesteps, number of materials, number of nuclides). - - **reaction rates** (*double[][][][][]*) -- Reaction rates used to - build depletion matrices. This array has shape (number of - timesteps, number of stages, number of materials, number of - nuclides, number of reactions). + - **reaction rates** (*double[][][][]*) -- Reaction rates at each + timestep. This array has shape (number of timesteps, number of + materials, number of nuclides, number of reactions). Only stored if + write_rates=True. - **time** (*double[][2]*) -- Time in [s] at beginning/end of each step. - - **source_rate** (*double[][]*) -- Power in [W] or source rate in - [neutron/sec]. This array has shape (number of timesteps, number - of stages). + - **source_rate** (*double[]*) -- Power in [W] or source rate in + [neutron/sec] for each timestep. - **depletion time** (*double[]*) -- Average process time in [s] spent depleting a material across all burnable materials and, if applicable, MPI processes. diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index fb18d86af..32f468306 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -631,17 +631,7 @@ class Integrator(ABC): solver: str = "cram48", continue_timesteps: bool = False, ): - # Check number of stages previously used - if operator.prev_res is not None: - res = operator.prev_res[-1] - if res.data.shape[0] != self._num_stages: - raise ValueError( - "{} incompatible with previous restart calculation. " - "Previous scheme used {} intermediate solutions, while " - "this uses {}".format( - self.__class__.__name__, res.data.shape[0], - self._num_stages)) - elif continue_timesteps: + if continue_timesteps and operator.prev_res is None: raise ValueError("Continuation run requires passing prev_results.") self.operator = operator self.chain = operator.chain @@ -775,12 +765,8 @@ class Integrator(ABC): ------- proc_time : float Time spent in CRAM routines for all materials in [s] - n_list : list of list of numpy.ndarray - Concentrations at each of the intermediate points with - the final concentration as the last element - op_results : list of openmc.deplete.OperatorResult - Eigenvalue and reaction rates from intermediate transport - simulations + n_end : list of numpy.ndarray + Concentrations at end of timestep """ @property @@ -811,9 +797,9 @@ class Integrator(ABC): """Get beginning of step concentrations, reaction rates from restart""" res = self.operator.prev_res[-1] # Depletion methods expect list of arrays - bos_conc = list(res.data[0]) - rates = res.rates[0] - k = ufloat(res.k[0, 0], res.k[0, 1]) + bos_conc = list(res.data) + rates = res.rates + k = ufloat(res.k[0], res.k[1]) if res.source_rate != 0.0: # Scale reaction rates by ratio of source rates @@ -855,7 +841,8 @@ class Integrator(ABC): self, final_step: bool = True, output: bool = True, - path: PathLike = 'depletion_results.h5' + path: PathLike = 'depletion_results.h5', + write_rates: bool = False ): """Perform the entire depletion process across all steps @@ -874,6 +861,11 @@ class Integrator(ABC): Path to file to write. Defaults to 'depletion_results.h5'. .. versionadded:: 0.15.0 + write_rates : bool, optional + Whether reaction rates should be written to the results file for + each step. Defaults to ``False`` to reduce file size. + + .. versionadded:: 0.15.3 """ with change_directory(self.operator.output_dir): n = self.operator.initial_condition() @@ -890,18 +882,22 @@ class Integrator(ABC): n, res = self._get_bos_data_from_restart(source_rate, n) # Solve Bateman equations over time interval - proc_time, n_list, res_list = self(n, res.rates, dt, source_rate, i) + proc_time, n_end = self(n, res.rates, dt, source_rate, i) - # Insert BOS concentration, transport results - n_list.insert(0, n) - res_list.insert(0, res) - - # Remove actual EOS concentration for next step - n = n_list.pop() - - StepResult.save(self.operator, n_list, res_list, [t, t + dt], - source_rate, self._i_res + i, proc_time, path) + StepResult.save( + self.operator, + n, + res, + [t, t + dt], + source_rate, + self._i_res + i, + proc_time, + write_rates=write_rates, + path=path + ) + # Update for next step + n = n_end t += dt # Final simulation -- in the case that final_step is False, a zero @@ -910,9 +906,18 @@ class Integrator(ABC): # solve) if output and final_step and comm.rank == 0: print(f"[openmc.deplete] t={t} (final operator evaluation)") - res_list = [self.operator(n, source_rate if final_step else 0.0)] - StepResult.save(self.operator, [n], res_list, [t, t], - source_rate, self._i_res + len(self), proc_time, path) + res_final = self.operator(n, source_rate if final_step else 0.0) + StepResult.save( + self.operator, + n, + res_final, + [t, t], + source_rate, + self._i_res + len(self), + proc_time, + write_rates=write_rates, + path=path + ) self.operator.write_bos_data(len(self) + self._i_res) self.operator.finalize() @@ -1171,10 +1176,40 @@ class SIIntegrator(Integrator): self.operator.settings.particles //= self.n_steps return inherited + @abstractmethod + def __call__(self, n, rates, dt, source_rate, i): + """Perform the integration across one time step + + Parameters + ---------- + n : list of numpy.ndarray + List of atom number arrays for each material. Each array has + shape ``(n_nucs,)`` where ``n_nucs`` is the number of nuclides + rates : openmc.deplete.ReactionRates + Reaction rates (from transport operator) + dt : float + Time step in [s] + source_rate : float + Power in [W] or source rate in [neutron/sec] + i : int + Current time step index + + Returns + ------- + proc_time : float + Time spent in transport simulation + n_end : list of numpy.ndarray + Updated atom number densities for each material + op_result : OperatorResult + Eigenvalue and reaction rates resulting from transport simulation + + """ + def integrate( self, output: bool = True, - path: PathLike = "depletion_results.h5" + path: PathLike = "depletion_results.h5", + write_rates: bool = False ): """Perform the entire depletion process across all steps @@ -1186,11 +1221,17 @@ class SIIntegrator(Integrator): Path to file to write. Defaults to 'depletion_results.h5'. .. versionadded:: 0.15.0 + write_rates : bool, optional + Whether reaction rates should be written to the results file for + each step. Defaults to ``False`` to reduce file size. + + .. versionadded:: 0.15.3 """ with change_directory(self.operator.output_dir): n = self.operator.initial_condition() t, self._i_res = self._get_start_data() + res_end = None # Will be set in first iteration for i, (dt, p) in enumerate(self): if output: print(f"[openmc.deplete] t={t} s, dt={dt} s, source={p}") @@ -1200,28 +1241,38 @@ class SIIntegrator(Integrator): n, res = self._get_bos_data_from_operator(i, p, n) else: n, res = self._get_bos_data_from_restart(p, n) - else: - # Pull rates, k from previous iteration w/o - # re-running transport - res = res_list[-1] # defined in previous i iteration - proc_time, n_list, res_list = self(n, res.rates, dt, p, i) + proc_time, n_end, res_end = self(n, res.rates, dt, p, i) - # Insert BOS concentration, transport results - n_list.insert(0, n) - res_list.insert(0, res) - - # Remove actual EOS concentration for next step - n = n_list.pop() - - StepResult.save(self.operator, n_list, res_list, [t, t + dt], - p, self._i_res + i, proc_time, path) + StepResult.save( + self.operator, + n, + res, + [t, t + dt], + p, + self._i_res + i, + proc_time, + write_rates=write_rates, + path=path + ) + # Update for next step + n = n_end + res = res_end t += dt # No final simulation for SIE, use last iteration results - StepResult.save(self.operator, [n], [res_list[-1]], [t, t], - p, self._i_res + len(self), proc_time, path) + StepResult.save( + self.operator, + n, + res_end, + [t, t], + p, + self._i_res + len(self), + proc_time, + write_rates=write_rates, + path=path + ) self.operator.write_bos_data(self._i_res + len(self)) self.operator.finalize() diff --git a/openmc/deplete/integrators.py b/openmc/deplete/integrators.py index 7c543a6cb..25e64cb2e 100644 --- a/openmc/deplete/integrators.py +++ b/openmc/deplete/integrators.py @@ -46,15 +46,12 @@ class PredictorIntegrator(Integrator): ------- proc_time : float Time spent in CRAM routines for all materials in [s] - n_list : list of list of numpy.ndarray + n_end : list of numpy.ndarray Concentrations at end of interval - op_results : empty list - Kept for consistency with API. No intermediate calls to operator - with predictor """ proc_time, n_end = self._timed_deplete(n, rates, dt, _i) - return proc_time, [n_end], [] + return proc_time, n_end @add_params @@ -98,11 +95,8 @@ class CECMIntegrator(Integrator): ------- proc_time : float Time spent in CRAM routines for all materials in [s] - n_list : list of list of numpy.ndarray - Concentrations at each of the intermediate points with - the final concentration as the last element - op_results : list of openmc.deplete.OperatorResult - Eigenvalue and reaction rates from transport simulations + n_end : list of numpy.ndarray + Concentrations at end of interval """ # deplete across first half of interval time0, n_middle = self._timed_deplete(n, rates, dt / 2, _i) @@ -112,7 +106,7 @@ class CECMIntegrator(Integrator): # MOS reaction rates time1, n_end = self._timed_deplete(n, res_middle.rates, dt, _i) - return time0 + time1, [n_middle, n_end], [res_middle] + return time0 + time1, n_end @add_params @@ -162,12 +156,8 @@ class CF4Integrator(Integrator): ------- proc_time : float Time spent in CRAM routines for all materials in [s] - n_list : list of numpy.ndarray - Concentrations at each of the intermediate points with - the final concentration as the last element - op_results : list of openmc.deplete.OperatorResult - Eigenvalue and reaction rates from intermediate transport - simulations + n_end : list of numpy.ndarray + Concentrations at end of interval """ # Step 1: deplete with matrix 1/2*A(y0) time1, n_eos1 = self._timed_deplete( @@ -192,9 +182,7 @@ class CF4Integrator(Integrator): time5, n_eos5 = self._timed_deplete( n_inter, list_rates, dt, _i, matrix_func=cf4_f4) - return (time1 + time2 + time3 + time4 + time5, - [n_eos1, n_eos2, n_eos3, n_eos5], - [res1, res2, res3]) + return time1 + time2 + time3 + time4 + time5, n_eos5 @add_params @@ -240,12 +228,8 @@ class CELIIntegrator(Integrator): ------- proc_time : float Time spent in CRAM routines for all materials in [s] - n_list : list of list of numpy.ndarray - Concentrations at each of the intermediate points with - the final concentration as the last element - op_results : list of openmc.deplete.OperatorResult - Eigenvalue and reaction rates from intermediate transport - simulation + n_end : list of numpy.ndarray + Concentrations at end of interval """ # deplete to end using BOS rates proc_time, n_ce = self._timed_deplete(n_bos, rates, dt, _i) @@ -260,7 +244,7 @@ class CELIIntegrator(Integrator): time_le2, n_end = self._timed_deplete( n_inter, list_rates, dt, _i, matrix_func=celi_f2) - return proc_time + time_le1 + time_le1, [n_ce, n_end], [res_ce] + return proc_time + time_le1 + time_le2, n_end @add_params @@ -306,12 +290,8 @@ class EPCRK4Integrator(Integrator): ------- proc_time : float Time spent in CRAM routines for all materials in [s] - n_list : list of list of numpy.ndarray - Concentrations at each of the intermediate points with - the final concentration as the last element - op_results : list of openmc.deplete.OperatorResult - Eigenvalue and reaction rates from intermediate transport - simulations + n_end : list of numpy.ndarray + Concentrations at end of interval """ # Step 1: deplete with matrix A(y0) / 2 @@ -330,7 +310,7 @@ class EPCRK4Integrator(Integrator): list_rates = list(zip(rates, res1.rates, res2.rates, res3.rates)) time4, n4 = self._timed_deplete(n, list_rates, dt, _i, matrix_func=rk4_f4) - return (time1 + time2 + time3 + time4, [n1, n2, n3, n4], [res1, res2, res3]) + return time1 + time2 + time3 + time4, n4 @add_params @@ -388,12 +368,8 @@ class LEQIIntegrator(Integrator): ------- proc_time : float Time spent in CRAM routines for all materials in [s] - n_list : list of list of numpy.ndarray - Concentrations at each of the intermediate points with - the final concentration as the last element - op_results : list of openmc.deplete.OperatorResult - Eigenvalue and reaction rates from intermediate transport - simulation + n_end : list of numpy.ndarray + Concentrations at end of interval """ if i == 0: if self._i_res < 1: # need at least previous transport solution @@ -402,7 +378,7 @@ class LEQIIntegrator(Integrator): self, n_bos, bos_rates, dt, source_rate, i) prev_res = self.operator.prev_res[-2] prev_dt = self.timesteps[i] - prev_res.time[0] - self._prev_rates = prev_res.rates[0] + self._prev_rates = prev_res.rates else: prev_dt = self.timesteps[i - 1] @@ -431,9 +407,7 @@ class LEQIIntegrator(Integrator): # store updated rates self._prev_rates = copy.deepcopy(bos_res.rates) - return ( - time1 + time2 + time3 + time4, [n_eos0, n_eos1], - [bos_res, res_inter]) + return time1 + time2 + time3 + time4, n_eos1 @add_params @@ -470,10 +444,9 @@ class SICELIIntegrator(SIIntegrator): ------- proc_time : float Time spent in CRAM routines for all materials in [s] - n_bos_list : list of list of numpy.ndarray - Concentrations at each of the intermediate points with - the final concentration as the last element - op_results : list of openmc.deplete.OperatorResult + n_end : list of numpy.ndarray + Concentrations at end of interval + op_result : openmc.deplete.OperatorResult Eigenvalue and reaction rates from intermediate transport simulations """ @@ -499,7 +472,7 @@ class SICELIIntegrator(SIIntegrator): proc_time += time1 + time2 # end iteration - return proc_time, [n_eos, n_inter], [res_bar] + return proc_time, n_inter, res_bar @add_params @@ -536,10 +509,9 @@ class SILEQIIntegrator(SIIntegrator): ------- proc_time : float Time spent in CRAM routines for all materials in [s] - n_list : list of list of numpy.ndarray - Concentrations at each of the intermediate points with - the final concentration as the last element - op_results : list of openmc.deplete.OperatorResult + n_end : list of numpy.ndarray + Concentrations at end of interval + op_result : openmc.deplete.OperatorResult Eigenvalue and reaction rates from intermediate transport simulation """ @@ -551,7 +523,7 @@ class SILEQIIntegrator(SIIntegrator): self, n_bos, bos_rates, dt, source_rate, i) prev_res = self.operator.prev_res[-2] prev_dt = self.timesteps[i] - prev_res.time[0] - self._prev_rates = prev_res.rates[0] + self._prev_rates = prev_res.rates else: prev_dt = self.timesteps[i - 1] @@ -584,7 +556,10 @@ class SILEQIIntegrator(SIIntegrator): n_inter, inputs, dt, i, matrix_func=leqi_f4) proc_time += time1 + time2 - return proc_time, [n_eos, n_inter], [res_bar] + # Store updated rates for next step + self._prev_rates = copy.deepcopy(bos_rates) + + return proc_time, n_inter, res_bar integrator_by_name = { diff --git a/openmc/deplete/results.py b/openmc/deplete/results.py index 7427abd73..e1fcb26b6 100644 --- a/openmc/deplete/results.py +++ b/openmc/deplete/results.py @@ -203,7 +203,7 @@ class Results(list): # Evaluate value in each region for i, result in enumerate(self): times[i] = result.time[0] - concentrations[i] = result[0, mat_id, nuc] + concentrations[i] = result[mat_id, nuc] # Unit conversions times = _get_time_as(times, time_units) @@ -363,7 +363,7 @@ class Results(list): # Evaluate value in each region for i, result in enumerate(self): times[i] = result.time[0] - rates[i] = result.rates[0].get(mat_id, nuc, rx) * result[0, mat, nuc] + rates[i] = result.rates.get(mat_id, nuc, rx) * result[mat, nuc] return times, rates @@ -397,7 +397,7 @@ class Results(list): # Get time/eigenvalue at each point for i, result in enumerate(self): times[i] = result.time[0] - eigenvalues[i] = result.k[0] + eigenvalues[i] = result.k # Convert time units if necessary times = _get_time_as(times, time_units) @@ -630,7 +630,7 @@ class Results(list): for nuc in result.index_nuc: if nuc not in available_cross_sections: continue - atoms = result[0, mat_id, nuc] + atoms = result[mat_id, nuc] if atoms > 0.0: atoms_per_barn_cm = 1e-24 * atoms / mat.volume mat.remove_nuclide(nuc) # Replace if it's there diff --git a/openmc/deplete/stepresult.py b/openmc/deplete/stepresult.py index 1a26cbe34..ff39e9acb 100644 --- a/openmc/deplete/stepresult.py +++ b/openmc/deplete/stepresult.py @@ -16,7 +16,7 @@ from openmc.mpi import comm, MPI from openmc.checkvalue import PathLike from .reaction_rates import ReactionRates -VERSION_RESULTS = (1, 1) +VERSION_RESULTS = (1, 2) __all__ = ["StepResult"] @@ -30,8 +30,8 @@ class StepResult: Attributes ---------- - k : list of (float, float) - Eigenvalue and uncertainty for each substep. + k : tuple of (float, float) + Eigenvalue and uncertainty at end of step. time : list of float Time at beginning, end of step, in seconds. source_rate : float @@ -40,8 +40,8 @@ class StepResult: Number of mats. n_nuc : int Number of nuclides. - rates : list of ReactionRates - The reaction rates for each substep. + rates : ReactionRates + The reaction rates at end of step. volume : dict of str to float Dictionary mapping mat id to volume. index_mat : dict of str to int @@ -52,10 +52,8 @@ class StepResult: A dictionary mapping mat ID as string to global index. n_hdf5_mats : int Number of materials in entire geometry. - n_stages : int - Number of stages in simulation. data : numpy.ndarray - Atom quantity, stored by stage, mat, then by nuclide. + Atom quantity, stored by mat, then by nuclide. proc_time : int Average time spent depleting a material across all materials and processes @@ -86,17 +84,17 @@ class StepResult: Parameters ---------- pos : tuple - A three-length tuple containing a stage index, mat index and a nuc - index. All can be integers or slices. The second two can be + A two-length tuple containing a mat index and a nuc + index. Both can be integers or slices, or can be strings corresponding to their respective dictionary. Returns ------- float - The atoms for stage, mat, nuc + The atoms for mat, nuc """ - stage, mat, nuc = pos + mat, nuc = pos if isinstance(mat, openmc.Material): mat = str(mat.id) if isinstance(mat, str): @@ -104,7 +102,7 @@ class StepResult: if isinstance(nuc, str): nuc = self.index_nuc[nuc] - return self.data[stage, mat, nuc] + return self.data[mat, nuc] def __setitem__(self, pos, val): """Sets an item from results. @@ -112,21 +110,21 @@ class StepResult: Parameters ---------- pos : tuple - A three-length tuple containing a stage index, mat index and a nuc - index. All can be integers or slices. The second two can be + A two-length tuple containing a mat index and a nuc + index. Both can be integers or slices, or can be strings corresponding to their respective dictionary. val : float The value to set data to. """ - stage, mat, nuc = pos + mat, nuc = pos if isinstance(mat, str): mat = self.index_mat[mat] if isinstance(nuc, str): nuc = self.index_nuc[nuc] - self.data[stage, mat, nuc] = val + self.data[mat, nuc] = val @property def n_mat(self): @@ -140,11 +138,7 @@ class StepResult: def n_hdf5_mats(self): return len(self.mat_to_hdf5_ind) - @property - def n_stages(self): - return self.data.shape[0] - - def allocate(self, volume, nuc_list, burn_list, full_burn_list, stages): + def allocate(self, volume, nuc_list, burn_list, full_burn_list): """Allocate memory for depletion step data Parameters @@ -157,8 +151,6 @@ class StepResult: A list of all mat IDs to be burned. Used for sorting the simulation. full_burn_list : list of str List of all burnable material IDs - stages : int - Number of stages in simulation. """ self.volume = copy.deepcopy(volume) @@ -167,7 +159,7 @@ class StepResult: self.mat_to_hdf5_ind = {mat: i for i, mat in enumerate(full_burn_list)} # Create storage array - self.data = np.zeros((stages, self.n_mat, self.n_nuc)) + self.data = np.zeros((self.n_mat, self.n_nuc)) def distribute(self, local_materials, ranges): """Create a new object containing data for distributed materials @@ -196,8 +188,8 @@ class StepResult: for attr in direct_attrs: setattr(new, attr, getattr(self, attr)) # Get applicable slice of data - new.data = self.data[:, ranges] - new.rates = [r[ranges] for r in self.rates] + new.data = self.data[ranges] + new.rates = self.rates[ranges] return new def get_material(self, mat_id): @@ -232,7 +224,7 @@ class StepResult: f'values are {list(self.volume.keys())}' ) from e for nuc, _ in sorted(self.index_nuc.items(), key=lambda x: x[1]): - atoms = self[0, mat_id, nuc] + atoms = self[mat_id, nuc] if atoms <= 0.0: continue atom_per_bcm = atoms / vol * 1e-24 @@ -240,7 +232,7 @@ class StepResult: material.volume = vol return material - def export_to_hdf5(self, filename, step): + def export_to_hdf5(self, filename, step, write_rates: bool = False): """Export results to an HDF5 file Parameters @@ -249,6 +241,8 @@ class StepResult: The filename to write to step : int What step is this? + write_rates : bool, optional + Whether to include reaction rate datasets in the results file. """ # Write new file if first time step, else add to existing file @@ -259,7 +253,8 @@ class StepResult: kwargs['driver'] = 'mpio' kwargs['comm'] = comm with h5py.File(filename, **kwargs) as handle: - self._to_hdf5(handle, step, parallel=True) + self._to_hdf5(handle, step, parallel=True, + write_rates=write_rates) else: # Gather results at root process all_results = comm.gather(self) @@ -268,15 +263,18 @@ class StepResult: if comm.rank == 0: with h5py.File(filename, **kwargs) as handle: for res in all_results: - res._to_hdf5(handle, step, parallel=False) + res._to_hdf5(handle, step, parallel=False, + write_rates=write_rates) - def _write_hdf5_metadata(self, handle): + def _write_hdf5_metadata(self, handle, write_rates): """Writes result metadata in HDF5 file Parameters ---------- handle : h5py.File or h5py.Group An hdf5 file or group type to store this in. + write_rates : bool + Whether reaction rate datasets are being written. """ # Create and save the 5 dictionaries: @@ -284,8 +282,8 @@ class StepResult: # self.index_mat -> self.volume (TODO: support for changing volumes) # self.index_nuc # reactions - # self.rates[0].index_nuc (can be different from above, above is superset) - # self.rates[0].index_rx + # self.rates.index_nuc (can be different from above, above is superset) + # self.rates.index_rx # these are shared by every step of the simulation, and should be deduplicated. # Store concentration mat and nuclide dictionaries (along with volumes) @@ -295,13 +293,19 @@ class StepResult: mat_list = sorted(self.mat_to_hdf5_ind, key=int) nuc_list = sorted(self.index_nuc) - rxn_list = sorted(self.rates[0].index_rx) + + include_rates = ( + write_rates + and self.rates is not None + and bool(self.rates.index_nuc) + and bool(self.rates.index_rx) + ) + rxn_list = sorted(self.rates.index_rx) if include_rates else [] n_mats = self.n_hdf5_mats n_nuc_number = len(nuc_list) - n_nuc_rxn = len(self.rates[0].index_nuc) + n_nuc_rxn = len(self.rates.index_nuc) if include_rates else 0 n_rxn = len(rxn_list) - n_stages = self.n_stages mat_group = handle.create_group("materials") @@ -315,41 +319,44 @@ class StepResult: for nuc in nuc_list: nuc_single_group = nuc_group.create_group(nuc) nuc_single_group.attrs["atom number index"] = self.index_nuc[nuc] - if nuc in self.rates[0].index_nuc: - nuc_single_group.attrs["reaction rate index"] = self.rates[0].index_nuc[nuc] + if include_rates and nuc in self.rates.index_nuc: + nuc_single_group.attrs["reaction rate index"] = ( + self.rates.index_nuc[nuc]) - rxn_group = handle.create_group("reactions") + if include_rates: + rxn_group = handle.create_group("reactions") - for rxn in rxn_list: - rxn_single_group = rxn_group.create_group(rxn) - rxn_single_group.attrs["index"] = self.rates[0].index_rx[rxn] + for rxn in rxn_list: + rxn_single_group = rxn_group.create_group(rxn) + rxn_single_group.attrs["index"] = ( + self.rates.index_rx[rxn]) # Construct array storage - handle.create_dataset("number", (1, n_stages, n_mats, n_nuc_number), - maxshape=(None, n_stages, n_mats, n_nuc_number), + handle.create_dataset("number", (1, n_mats, n_nuc_number), + maxshape=(None, n_mats, n_nuc_number), chunks=True, dtype='float64') - if n_nuc_rxn > 0 and n_rxn > 0: - handle.create_dataset("reaction rates", (1, n_stages, n_mats, n_nuc_rxn, n_rxn), - maxshape=(None, n_stages, n_mats, n_nuc_rxn, n_rxn), - chunks=True, - dtype='float64') + if include_rates and n_nuc_rxn > 0 and n_rxn > 0: + handle.create_dataset( + "reaction rates", (1, n_mats, n_nuc_rxn, n_rxn), + maxshape=(None, n_mats, n_nuc_rxn, n_rxn), + chunks=True, dtype='float64') - handle.create_dataset("eigenvalues", (1, n_stages, 2), - maxshape=(None, n_stages, 2), dtype='float64') + handle.create_dataset("eigenvalues", (1, 2), + maxshape=(None, 2), dtype='float64') handle.create_dataset("time", (1, 2), maxshape=(None, 2), dtype='float64') - handle.create_dataset("source_rate", (1, n_stages), maxshape=(None, n_stages), + handle.create_dataset("source_rate", (1,), maxshape=(None,), dtype='float64') handle.create_dataset( "depletion time", (1,), maxshape=(None,), dtype="float64") - def _to_hdf5(self, handle, index, parallel=False): + def _to_hdf5(self, handle, index, parallel=False, write_rates: bool = False): """Converts results object into an hdf5 object. Parameters @@ -360,12 +367,14 @@ class StepResult: What step is this? parallel : bool Being called with parallel HDF5? + write_rates : bool, optional + Whether reaction rate datasets are being written. """ if "/number" not in handle: if parallel: comm.barrier() - self._write_hdf5_metadata(handle) + self._write_hdf5_metadata(handle, write_rates) if parallel: comm.barrier() @@ -417,18 +426,14 @@ class StepResult: return # Add data - # Note, for the last step, self.n_stages = 1, even if n_stages != 1. - n_stages = self.n_stages inds = [self.mat_to_hdf5_ind[mat] for mat in self.index_mat] low = min(inds) high = max(inds) - for i in range(n_stages): - number_dset[index, i, low:high+1] = self.data[i] - if has_reactions: - rxn_dset[index, i, low:high+1] = self.rates[i] - if comm.rank == 0: - eigenvalues_dset[index, i] = self.k[i] + number_dset[index, low:high+1] = self.data + if has_reactions: + rxn_dset[index, low:high+1] = self.rates if comm.rank == 0: + eigenvalues_dset[index] = self.k time_dset[index] = self.time source_rate_dset[index] = self.source_rate if self.proc_time is not None: @@ -459,10 +464,24 @@ class StepResult: # Older versions used "power" instead of "source_rate" source_rate_dset = handle["/power"] - results.data = number_dset[step, :, :, :] - results.k = eigenvalues_dset[step, :] + # Check if this is an old format file (with stages dimension) or new format + # Old format: number has shape (n_steps, n_stages, n_mats, n_nucs) + # New format: number has shape (n_steps, n_mats, n_nucs) + has_stages = len(number_dset.shape) == 4 + + if has_stages: + # Old format - extract data from first stage (index 0) + results.data = number_dset[step, 0, :, :] + results.k = eigenvalues_dset[step, 0, :] + # source_rate had shape (n_steps, n_stages) in old format + results.source_rate = source_rate_dset[step, 0] + else: + # New format - no stages dimension + results.data = number_dset[step, :, :] + results.k = eigenvalues_dset[step, :] + results.source_rate = source_rate_dset[step] + results.time = time_dset[step, :] - results.source_rate = source_rate_dset[step, 0] if "depletion time" in handle: proc_time_dset = handle["/depletion time"] @@ -493,33 +512,45 @@ class StepResult: if "reaction rate index" in nuc_handle.attrs: rxn_nuc_to_ind[nuc] = nuc_handle.attrs["reaction rate index"] - for rxn, rxn_handle in handle["/reactions"].items(): - rxn_to_ind[rxn] = rxn_handle.attrs["index"] + if "reactions" in handle: + for rxn, rxn_handle in handle["/reactions"].items(): + rxn_to_ind[rxn] = rxn_handle.attrs["index"] - results.rates = [] - # Reconstruct reactions - for i in range(results.n_stages): - rate = ReactionRates(results.index_mat, rxn_nuc_to_ind, rxn_to_ind, True) - - if "reaction rates" in handle: - rate[:] = handle["/reaction rates"][step, i, :, :, :] - results.rates.append(rate) + # Reconstruct reaction rates + rate = ReactionRates(results.index_mat, rxn_nuc_to_ind, rxn_to_ind, True) + if "reaction rates" in handle: + if has_stages: + # Old format: (n_steps, n_stages, n_mats, n_nucs, n_rxns) + rate[:] = handle["/reaction rates"][step, 0, :, :, :] + else: + # New format: (n_steps, n_mats, n_nucs, n_rxns) + rate[:] = handle["/reaction rates"][step, :, :, :] + results.rates = rate return results @staticmethod - def save(op, x, op_results, t, source_rate, step_ind, proc_time=None, - path: PathLike = "depletion_results.h5"): + def save( + op, + x, + op_results, + t, + source_rate, + step_ind, + proc_time=None, + write_rates: bool = False, + path: PathLike = "depletion_results.h5" + ): """Creates and writes depletion results to disk Parameters ---------- op : openmc.deplete.abc.TransportOperator The operator used to generate these results. - x : list of list of numpy.array - The prior x vectors. Indexed [i][cell] using the above equation. - op_results : list of openmc.deplete.OperatorResult - Results of applying transport operator + x : numpy.array + End-of-step concentrations for each material + op_results : openmc.deplete.OperatorResult + Result of applying transport operator at end of step t : list of float Time indices. source_rate : float @@ -530,7 +561,8 @@ class StepResult: Total process time spent depleting materials. This may be process-dependent and will be reduced across MPI processes. - + write_rates : bool, optional + Whether reaction rates should be written to the results file. path : PathLike Path to file to write. Defaults to 'depletion_results.h5'. @@ -539,26 +571,20 @@ class StepResult: # Get indexing terms vol_dict, nuc_list, burn_list, full_burn_list = op.get_results_info() - stages = len(x) - # Create results results = StepResult() - results.allocate(vol_dict, nuc_list, burn_list, full_burn_list, stages) + results.allocate(vol_dict, nuc_list, burn_list, full_burn_list) n_mat = len(burn_list) - for i in range(stages): - for mat_i in range(n_mat): - results[i, mat_i, :] = x[i][mat_i] + for mat_i in range(n_mat): + results[mat_i, :] = x[mat_i] - ks = [] - for r in op_results: - if isinstance(r.k, type(None)): - ks += [(None, None)] - else: - ks += [(r.k.nominal_value, r.k.std_dev)] - results.k = ks - results.rates = [r.rates for r in op_results] + if isinstance(op_results.k, type(None)): + results.k = (None, None) + else: + results.k = (op_results.k.nominal_value, op_results.k.std_dev) + results.rates = op_results.rates results.time = t results.source_rate = source_rate results.proc_time = proc_time @@ -567,7 +593,7 @@ class StepResult: if not Path(path).is_file(): Path(path).parent.mkdir(parents=True, exist_ok=True) - results.export_to_hdf5(path, step_ind) + results.export_to_hdf5(path, step_ind, write_rates) def transfer_volumes(self, model): """Transfers volumes from depletion results to geometry diff --git a/tests/unit_tests/test_deplete_continue.py b/tests/unit_tests/test_deplete_continue.py index 637c9d5e4..1b6eac238 100644 --- a/tests/unit_tests/test_deplete_continue.py +++ b/tests/unit_tests/test_deplete_continue.py @@ -17,7 +17,7 @@ def test_continue(run_in_tmpdir): operator = dummy_operator.DummyOperator() # initial depletion - bundle.solver(operator, [1.0, 2.0], [1.0, 2.0]).integrate() + bundle.solver(operator, [1.0, 2.0], [1.0, 2.0]).integrate(write_rates=True) # set up continue run prev_res = openmc.deplete.Results(operator.output_dir / "depletion_results.h5") @@ -25,7 +25,7 @@ def test_continue(run_in_tmpdir): # if continue run happens, test passes bundle.solver(operator, [1.0, 2.0, 3.0, 4.0], [1.0, 2.0, 3.0, 4.0], - continue_timesteps=True).integrate() + continue_timesteps=True).integrate(write_rates=True) final_res = openmc.deplete.Results(operator.output_dir / "depletion_results.h5") @@ -42,7 +42,7 @@ def test_continue_continue(run_in_tmpdir): operator = dummy_operator.DummyOperator() # initial depletion - bundle.solver(operator, [1.0, 2.0], [1.0, 2.0]).integrate() + bundle.solver(operator, [1.0, 2.0], [1.0, 2.0]).integrate(write_rates=True) # set up continue run prev_res = openmc.deplete.Results(operator.output_dir / "depletion_results.h5") @@ -50,7 +50,7 @@ def test_continue_continue(run_in_tmpdir): # first continue run bundle.solver(operator, [1.0, 2.0, 3.0, 4.0], [1.0, 2.0, 3.0, 4.0], - continue_timesteps=True).integrate() + continue_timesteps=True).integrate(write_rates=True) prev_res = openmc.deplete.Results(operator.output_dir / "depletion_results.h5") # second continue run diff --git a/tests/unit_tests/test_deplete_integrator.py b/tests/unit_tests/test_deplete_integrator.py index b1d2cb950..6463eaa20 100644 --- a/tests/unit_tests/test_deplete_integrator.py +++ b/tests/unit_tests/test_deplete_integrator.py @@ -10,6 +10,7 @@ import copy from random import uniform from unittest.mock import MagicMock +import h5py import numpy as np from uncertainties import ufloat import pytest @@ -38,8 +39,6 @@ INTEGRATORS = [ def test_results_save(run_in_tmpdir): """Test data save module""" - stages = 3 - rng = np.random.RandomState(comm.rank) # Mock geometry @@ -63,31 +62,22 @@ def test_results_save(run_in_tmpdir): op.get_results_info.return_value = ( vol_dict, nuc_list, burn_list, full_burn_list) - # Construct x - x1 = [] - x2 = [] + # Construct end-of-step concentrations + x1 = [rng.random(2), rng.random(2)] + x2 = [rng.random(2), rng.random(2)] - for i in range(stages): - x1.append([rng.random(2), rng.random(2)]) - x2.append([rng.random(2), rng.random(2)]) - - # Construct r + # Construct reaction rates r1 = ReactionRates(burn_list, ["na", "nb"], ["ra", "rb"]) r1[:] = rng.random((2, 2, 2)) + rate1 = copy.deepcopy(r1) - rate1 = [] - rate2 = [] + r2 = ReactionRates(burn_list, ["na", "nb"], ["ra", "rb"]) + r2[:] = rng.random((2, 2, 2)) + rate2 = copy.deepcopy(r2) - for i in range(stages): - rate1.append(copy.deepcopy(r1)) - r1[:] = rng.random((2, 2, 2)) - rate2.append(copy.deepcopy(r1)) - r1[:] = rng.random((2, 2, 2)) - - # Create global terms - # Col 0: eig, Col 1: uncertainty - eigvl1 = rng.random((stages, 2)) - eigvl2 = rng.random((stages, 2)) + # Create global terms (eigenvalue and uncertainty) + eigvl1 = rng.random(2) + eigvl2 = rng.random(2) eigvl1 = comm.bcast(eigvl1, root=0) eigvl2 = comm.bcast(eigvl2, root=0) @@ -95,29 +85,35 @@ def test_results_save(run_in_tmpdir): t1 = [0.0, 1.0] t2 = [1.0, 2.0] - op_result1 = [OperatorResult(ufloat(*k), rates) - for k, rates in zip(eigvl1, rate1)] - op_result2 = [OperatorResult(ufloat(*k), rates) - for k, rates in zip(eigvl2, rate2)] + op_result1 = OperatorResult(ufloat(*eigvl1), rate1) + op_result2 = OperatorResult(ufloat(*eigvl2), rate2) # saves within a subdirectory - StepResult.save(op, x1, op_result1, t1, 0, 0, path='out/put/depletion.h5') + StepResult.save( + op, + x1, + op_result1, + t1, + 0, + 0, + write_rates=True, + path='out/put/depletion.h5' + ) res = Results('out/put/depletion.h5') # saves with default filename - StepResult.save(op, x1, op_result1, t1, 0, 0) - StepResult.save(op, x2, op_result2, t2, 0, 1) + StepResult.save(op, x1, op_result1, t1, 0, 0, write_rates=True) + StepResult.save(op, x2, op_result2, t2, 0, 1, write_rates=True) # Load the files res = Results("depletion_results.h5") - for i in range(stages): - for mat_i, mat in enumerate(burn_list): - for nuc_i, nuc in enumerate(nuc_list): - assert res[0][i, mat, nuc] == x1[i][mat_i][nuc_i] - assert res[1][i, mat, nuc] == x2[i][mat_i][nuc_i] - np.testing.assert_array_equal(res[0].rates[i], rate1[i]) - np.testing.assert_array_equal(res[1].rates[i], rate2[i]) + for mat_i, mat in enumerate(burn_list): + for nuc_i, nuc in enumerate(nuc_list): + assert res[0][mat, nuc] == x1[mat_i][nuc_i] + assert res[1][mat, nuc] == x2[mat_i][nuc_i] + np.testing.assert_array_equal(res[0].rates, rate1) + np.testing.assert_array_equal(res[1].rates, rate2) np.testing.assert_array_equal(res[0].k, eigvl1) np.testing.assert_array_equal(res[0].time, t1) @@ -126,6 +122,31 @@ def test_results_save(run_in_tmpdir): np.testing.assert_array_equal(res[1].time, t2) +def test_results_save_without_rates(run_in_tmpdir): + """StepResult.save skips reaction-rate datasets by default""" + + op = MagicMock() + op.prev_res = None + vol_dict = {"0": 1.0} + nuc_list = ["na"] + burn_list = ["0"] + op.get_results_info.return_value = (vol_dict, nuc_list, burn_list, burn_list) + + x = [np.array([1.0])] + rates = ReactionRates(burn_list, nuc_list, ["ra"]) + rates[:] = np.array([[[2.0]]]) + op_result = OperatorResult(ufloat(1.0, 0.1), rates) + + StepResult.save(op, x, op_result, [0.0, 1.0], 0.0, 0) + + with h5py.File('depletion_results.h5', 'r') as handle: + assert 'reaction rates' not in handle + assert 'reactions' not in handle + + res = Results('depletion_results.h5') + assert res[0].rates.size == 0 + + def test_bad_integrator_inputs(): """Test failure modes for Integrator inputs""" diff --git a/tests/unit_tests/test_deplete_restart.py b/tests/unit_tests/test_deplete_restart.py index e8bfc062a..1cbff30a5 100644 --- a/tests/unit_tests/test_deplete_restart.py +++ b/tests/unit_tests/test_deplete_restart.py @@ -21,7 +21,7 @@ def test_restart_predictor_cecm(run_in_tmpdir): # Perform simulation using the predictor algorithm dt = [0.75] power = 1.0 - openmc.deplete.PredictorIntegrator(op, dt, power).integrate() + openmc.deplete.PredictorIntegrator(op, dt, power).integrate(write_rates=True) # Load the files prev_res = openmc.deplete.Results(op.output_dir / "depletion_results.h5") @@ -30,10 +30,6 @@ def test_restart_predictor_cecm(run_in_tmpdir): op = dummy_operator.DummyOperator(prev_res) op.output_dir = output_dir - # check ValueError is raised, indicating previous and current stages - with pytest.raises(ValueError, match="incompatible.* 1.*2"): - openmc.deplete.CECMIntegrator(op, dt, power) - def test_restart_cecm_predictor(run_in_tmpdir): """Integral regression test of integrator algorithm using CE/CM for the @@ -47,7 +43,7 @@ def test_restart_cecm_predictor(run_in_tmpdir): dt = [0.75] power = 1.0 cecm = openmc.deplete.CECMIntegrator(op, dt, power) - cecm.integrate() + cecm.integrate(write_rates=True) # Load the files prev_res = openmc.deplete.Results(op.output_dir / "depletion_results.h5") @@ -56,10 +52,6 @@ def test_restart_cecm_predictor(run_in_tmpdir): op = dummy_operator.DummyOperator(prev_res) op.output_dir = output_dir - # check ValueError is raised, indicating previous and current stages - with pytest.raises(ValueError, match="incompatible.* 2.*1"): - openmc.deplete.PredictorIntegrator(op, dt, power) - @pytest.mark.parametrize("scheme", dummy_operator.SCHEMES) def test_restart(run_in_tmpdir, scheme): @@ -70,7 +62,7 @@ def test_restart(run_in_tmpdir, scheme): operator = dummy_operator.DummyOperator() # take first step - bundle.solver(operator, [0.75], 1.0).integrate() + bundle.solver(operator, [0.75], 1.0).integrate(write_rates=True) # restart prev_res = openmc.deplete.Results( From d217efa007760dbe927af25063ab6d68990779cc Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 20 Nov 2025 12:10:04 -0600 Subject: [PATCH 159/373] Add two MPI barriers in R2S workflow (#3646) --- openmc/deplete/microxs.py | 3 ++- openmc/deplete/r2s.py | 1 + openmc/lib/core.py | 10 ++++++++++ 3 files changed, 13 insertions(+), 1 deletion(-) diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index f4bdc6795..879a2d4ee 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -177,8 +177,9 @@ def get_microxs_and_flux( if not openmc.lib.is_initialized: run_kwargs.setdefault('cwd', temp_dir) - # Run transport simulation + # Run transport simulation and synchronize statepoint_path = model.run(**run_kwargs) + comm.barrier() if comm.rank == 0: # Move the statepoint file if it is being saved to a specific path diff --git a/openmc/deplete/r2s.py b/openmc/deplete/r2s.py index 7f3e94edd..97277cbda 100644 --- a/openmc/deplete/r2s.py +++ b/openmc/deplete/r2s.py @@ -392,6 +392,7 @@ class R2SManager: ) output_path = output_dir / 'depletion_results.h5' integrator.integrate(final_step=False, path=output_path) + comm.barrier() # Get depletion results self.results['depletion_results'] = Results(output_path) diff --git a/openmc/lib/core.py b/openmc/lib/core.py index cfccecef2..02c7784d1 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -7,6 +7,7 @@ import os from pathlib import Path from random import getrandbits from tempfile import TemporaryDirectory +import traceback as tb import numpy as np from numpy.ctypeslib import as_array @@ -700,6 +701,15 @@ class TemporarySession: if self.already_initialized: return + # If an exception occurred, abort all ranks immediately + if exc_type is not None: + # Print exception info on the rank that failed + tb.print_exception(exc_type, exc_value, traceback) + sys.stdout.flush() + + # Abort all MPI processes + self.comm.Abort(1) + try: finalize() finally: From 27e38e894697bb32a1dac7848d2618818b6b8daf Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Sat, 22 Nov 2025 23:06:17 +0100 Subject: [PATCH 160/373] Add release notes for 0.15.3 (#3644) --- docs/source/releasenotes/0.15.3.rst | 226 ++++++++++++++++++ docs/source/releasenotes/index.rst | 1 + docs/source/usersguide/variance_reduction.rst | 4 +- openmc/model/model.py | 6 +- openmc/settings.py | 9 +- 5 files changed, 240 insertions(+), 6 deletions(-) create mode 100644 docs/source/releasenotes/0.15.3.rst diff --git a/docs/source/releasenotes/0.15.3.rst b/docs/source/releasenotes/0.15.3.rst new file mode 100644 index 000000000..c50958104 --- /dev/null +++ b/docs/source/releasenotes/0.15.3.rst @@ -0,0 +1,226 @@ +==================== +What's New in 0.15.3 +==================== + +.. currentmodule:: openmc + +------- +Summary +------- + +This release of OpenMC includes many bug fixes, performance improvements, and +several notable new features. The major highlights of this release include a new +:class:`~openmc.deplete.R2SManager` class that automates the workflow for +rigorous 2-step (R2S) shutdown dose rate calculations, the ability to collect +higher moments for tally results that can be used to test normality, a new +uncertainty-aware criticality search method, a new collision tracking feature +that enables detailed tracking of particle interactions, support for distributed +cell densities, and several new tally filters. The random ray solver also +continues to receive significant updates, including automatic setup +capabilities, improved geometry handling, and better weight window support. +Depletion capabilities have been expanded with thermochemical redox control, +external transfer rates, and improved performance. + +------------------------------------ +Compatibility Notes and Deprecations +------------------------------------ + +MCPL has been changed from a build-time dependency to a runtime optional +dependency, which means OpenMC will attempt to load the MCPL library at +runtime when needed rather than requiring it at build time. + +The ``openmc.mgxs.Library.add_to_tallies_file`` method has been renamed to +:meth:`openmc.mgxs.Library.add_to_tallies`. + +------------ +New Features +------------ + +- A new collision tracking feature enables detailed tracking of particle + interactions (`#3417 `_) +- Added :meth:`~openmc.model.Model.keff_search` method for automated criticality + searches (`#3569 `_) +- Introduced automated workflow for mesh- or cell-based R2S calculations + (`#3508 `_) +- Ability to source electron/positrons directly for charged particle + simulations (`#3404 `_) +- Multi-group capability for kinetics parameter calculations with Iterated + Fission Probability (`#3425 + `_) +- Introduced a new :class:`openmc.MeshMaterialFilter` class (`#3406 + `_) +- Added support for distributed cell densities (`#3546 + `_) +- Implemented a :class:`openmc.WeightWindowsList` class that enables export to + HDF5 (`#3456 `_) +- Added :meth:`openmc.Material.mean_free_path` method (`#3469 + `_) +- Introduced :func:`openmc.lib.TemporarySession` context manager (`#3475 + `_) +- Added material depletion function for tracking individual material depletion + (`#3420 `_) +- Added methods on :class:`~openmc.Material` class for waste disposal rating / + classification (`#3366 `_, + `#3376 `_) +- Support for thermochemical redox control transfer rates in depletion + (`#2783 `_) +- Support for external transfer rates source term in depletion (`#3088 + `_) +- Added combing capability for fission site sampling and delayed neutron + emission time (`#2992 `_) +- Ability to specify reference direction for azimuthal angle in + :class:`~openmc.stats.PolarAzimuthal` distribution (`#3582 + `_) +- Allow spatial constraints on element sources within + :class:`~openmc.MeshSource` (`#3431 + `_) +- Added VTK HDF (.vtkhdf) format support for writing VTK data (`#3252 + `_) +- Implemented filter weight capability (`#3345 + `_) +- Optionally collect higher moments for tallies (`#3363 + `_) +- Several random ray solver enhancements: + + - Random Ray AutoMagic Setup for automatic configuration (`#3351 `_) + - Point source locator for random ray mode (`#3360 `_) + - Support for DAGMC geometries (`#3374 `_) + - Optimized mapping of source regions to tallies (`#3465 `_) + - Base source region refactor (`#3576 `_) + +--------------------------- +Bug Fixes and Small Changes +--------------------------- + +- Add two MPI barriers in R2S workflow (`#3646 `_) +- Fix a few warnings, rename add_to_tallies_file (`#3639 `_) +- Fix typo in DAGMC lost particle test (`#3634 `_) +- Avoid multiprocessing Pool when running depletion tests with MPI (`#3633 `_) +- Support MPI parallelism in R2SManager (`#3632 `_) +- Update documentation for particle tracks (`#3627 `_) +- Adding variance of variance and normality tests for tally statistics (`#3454 `_) +- Avoid divide-by-zero in ``from_multigroup_flux`` when flux is zero (`#3624 `_) +- Write particle states as separate lines in track VTK files (`#3628 `_) +- Reset DAGMC history when reviving from source (`#3601 `_) +- Add energy group structure: SCALE-999 (`#3564 `_) +- Fix bug in normalization of tally results with no_reduce (`#3619 `_) +- Enable nuclide filters with get_decay_photon_energy (`#3614 `_) +- Update ``check_type`` calls to accept both ``str`` and ``os.PathLike`` objects (`#3618 `_) +- Speed up ``apply_time_correction`` by reducing file I/O and deepcopies (`#3617 `_) +- FW-CADIS Disregard Max Realizations Setting (`#3616 `_) +- Random Ray Geometry Debug Mode Fix (`#3615 `_) +- Don't write reaction rates in depletion results by default (`#3609 `_) +- Allow Path objects in MGXSLibrary.export_to_hdf5 (`#3608 `_) +- Clip mixture distributions based on mean times integral (`#3603 `_) +- Allow V0 in atomic_mass function (for ENDF/B-VII.0 data) (`#3607 `_) +- Re-run flaky tests when needed (`#3604 `_) +- Ability to load mesh objects from weight_windows.h5 file (`#3598 `_) +- Switch to using coveralls github action for reporting (`#3594 `_) +- Add user setting for free gas threshold (`#3593 `_) +- Speed up time correction factors (`#3592 `_) +- Fix caching issue when using NCrystal materials (`#3538 `_) +- Fix random ray source region mesh export when using model.export_to_xml() (`#3579 `_) +- Ensure weight_windows_file information is read from XML (`#3587 `_) +- Add missing documentation on in depletion chain file format (`#3590 `_) +- Adding tally filter type option to statepoint get_tally (`#3584 `_) +- Optional separation of mesh-material-volume calc from get_homogenized_materials (`#3581 `_) +- Fix IFP implementation (`#3580 `_) +- Remove several TODOs related to C++17 support (`#3574 `_) +- Fix performance regression in libMesh unstructured mesh tallies (`#3577 `_) +- Update find_package calls in OpenMCConfig.cmake (`#3572 `_) +- Ensure ``n_dimension_`` attribute is set for unstructured meshes (`#3575 `_) +- Allow newer Sphinx version and fix docbuild warnings (`#3571 `_) +- Fixed a bug when combining TimeFilter, MeshFilter, and tracklength estimator (`#3525 `_) +- PowerLaw raises an error if sampling interval contains negative values (`#3542 `_) +- depletion: fix performance of chain matrix construction (`#3567 `_) +- Do not apply boundary conditions when initialized in volume calculation mode (`#3562 `_) +- Bump up tolerance for flaky activation test (`#3560 `_) +- Fixed a bug in plotting cross sections with S(a,b) data (`#3558 `_) +- Change test order to run unit tests first (`#3533 `_) +- adding ecco 33 (`#3556 `_) +- Refactor endf_data to be a fixture (`#3539 `_) +- Revert "fix broken CI" (`#3554 `_) +- fix broken CI (`#3551 `_) +- Leverage particle.move_distance in event advance (`#3544 `_) +- fix tests that accidentaly got broken (`#3543 `_) +- not printing nuclides with 0 percent to terminal (option 2 ) (`#3448 `_) +- Fix a bug in time cutoff behavior (`#3526 `_) +- Avoid duplicate materials written to XML (`#3536 `_) +- Use cached property for openmc.data.Decay.sources (`#3535 `_) +- more helpful error message for dose_coefficients (`#3534 `_) +- Adding 616 group structure (`#3531 `_) +- Remove unused special accessors for tallies (`#3527 `_) +- Consistent XML parsing using functions from _xml module (`#3517 `_) +- Add stat:sum field to MCPL files for proper weight normalization (`#3522 `_) +- Remove reorder_attributes from openmc._xml (`#3519 `_) +- fixed a bug in MeshMaterialFilter.from_volumes (`#3520 `_) +- Fixed a bug in distribcell offsets logic (`#3424 `_) +- Add test for FW-CADIS based WW generation on a DAGMC model (`#3504 `_) +- Fix for Weight Window Scaling Bug (`#3511 `_) +- Fix: ``materials``, ``plots``, and ``tallies`` cannot be passed as lists (`#3513 `_) +- Allow already-initialized openmc.lib in TemporarySession (`#3505 `_) +- Update DAGMC and libMesh precompiler definitions (`#3510 `_) +- Avoid adding ParentNuclideFilter twice when calling prepare_tallies (`#3506 `_) +- Enabling MCPL source files to be read when using surf_source_read (`#3472 `_) +- Boundary info accessors (`#3496 `_) +- automatically finding appropriate dimension when making regular mesh from domain (`#3468 `_) +- Add accessor methods for LocalCoord (`#3494 `_) +- Make MCPL a Runtime Optional Dependency (`#3429 `_) +- Use auto-chunking for StepResult HDF5 writing (`#3498 `_) +- Provide a way to get ID maps from plot parameters on the Model class (`#3481 `_) +- Update OSX install instructions to point to x64 platform (`#3501 `_) +- Update conda install instructions for macOS Apple silicon (`#3488 `_) +- Only show warning if in restart mode (`#3478 `_) +- Add flag to CMakeLists to use submodules instead of searching (`#3480 `_) +- Added citation metadata file (`#3409 `_) +- fix zam parsing (`#3484 `_) +- Support flux collapse method in ``get_microxs_and_flux`` (`#3466 `_) +- Stabilize Adjoint Source (`#3476 `_) +- Refactor and Harden Configuration Management (`#3461 `_) +- Updated Docs to Not Give Specific Python Version Requirement (`#3473 `_) +- Parallelization of Weight Window Update (`#3467 `_) +- Limit Random Ray Weight Window Generation to Final Batch (`#3464 `_) +- Fix Dockerfile DAGMC build (`#3463 `_) +- Fix Weight Window Infinite Loop Bug (`#3457 `_) +- Weight Window Birth Scaling (`#3459 `_) +- Adding checks to geometry.plot to avoid material name overlaps (`#3458 `_) +- Fixing crash when calling Geometry.plot when DAGMCUniverse in geometry (`#3455 `_) +- fixing expansion of elemental Ta bug (`#3443 `_) +- Prevent Adjoint Sources from Trending towards Infinity (`#3449 `_) +- adding plot function to DAGMCUnvierse (`#3451 `_) +- Allow specifying number of equiprobable angles for thermal scattering data generation (`#3346 `_) +- Change Dockerfile from debian:bookworm-slim to ubuntu:24.04 (`#3442 `_) +- Fix Resetting of Auto IDs When Generating MGXS (`#3437 `_) +- Allowing chain_file to be chain object to save reloading time (`#3436 `_) +- update units for flux (`#3441 `_) +- Fix raytrace infinite loop (`#3423 `_) +- Apply Max Number of Events Check to Random Rays (`#3438 `_) +- Add user setting for source rejection fraction (`#3433 `_) +- Adding fix and tests for spherical mesh as spatial distribution (`#3428 `_) +- Random Ray Missed Cell Policy Change for Adjoint Mode (`#3434 `_) +- Random Ray External Source Plotting Fix (`#3430 `_) +- Avoid negative heating values during pair production and bremsstrahlung (`#3426 `_) +- Fix no serialization of periodic_surface_id bug (`#3421 `_) +- Update _get_start_data to always grab the beginning of timestep time (`#3414 `_) +- Fixed a bug in charged particle energy deposition (`#3416 `_) +- Fix bug where the same mesh is written multiple times to settings.xml (`#3418 `_) +- small typo - spelling of Debian (`#3411 `_) +- added test for dagmc geometry plot (`#3375 `_) +- Random Ray Misc Memory Error Fixes (`#3405 `_) +- added type hints to model file (`#3399 `_) +- Apply resolve paths to path values in ``config`` (`#3400 `_) +- Fixing an incorrect computation of CDF of bremsstrahlung photons (`#3396 `_) +- Fix weight modification for uniform source sampling (`#3395 `_) +- Updates to VTK data checks (`#3371 `_) +- Map Compton subshell data to atomic relaxation data (`#3392 `_) +- Skip atomic relaxation if binding energy is larger than photon energy (`#3391 `_) +- Fix extremely large yields from Bremsstrahlung (`#3386 `_) +- corrected tally name in D1S example (`#3383 `_) +- Install MCPL using same build type as OpenMC in CI (`#3388 `_) +- using reduce chain level to remove need for reduce chain (`#3377 `_) +- Fix negative distances from bins_crossed for CylindricalMesh (`#3370 `_) +- Add check for equal value bins in an EnergyFilter (`#3372 `_) +- Fix for Issue Loading MGXS Data Files with LLVM 20 or Newer (`#3368 `_) +- Report plot ID instead of index for unsupported plot types in random ray mode (`#3361 `_) +- Handle Missing Tags in Versioning by Setting Default to 0 (`#3359 `_) +- added kg units to doc string in results class (`#3358 `_) diff --git a/docs/source/releasenotes/index.rst b/docs/source/releasenotes/index.rst index d24b83f9e..1292599ba 100644 --- a/docs/source/releasenotes/index.rst +++ b/docs/source/releasenotes/index.rst @@ -7,6 +7,7 @@ Release Notes .. toctree:: :maxdepth: 1 + 0.15.3 0.15.2 0.15.1 0.15.0 diff --git a/docs/source/usersguide/variance_reduction.rst b/docs/source/usersguide/variance_reduction.rst index 5c2485158..93321e107 100644 --- a/docs/source/usersguide/variance_reduction.rst +++ b/docs/source/usersguide/variance_reduction.rst @@ -51,7 +51,7 @@ With the :class:`~openmc.WeightWindowGenerator` instance added to the :attr:`~openmc.Settings`, the rest of the problem can be defined as normal. When running, note that the second iteration and beyond may be several orders of magnitude slower than the first. As the weight windows are applied in each -iteration, particles may be agressively split, resulting in a large number of +iteration, particles may be aggressively split, resulting in a large number of secondary (split) particles being generated per initial source particle. This is not necessarily a bad thing, as the split particles are much more efficient at exploring low flux regions of phase space as compared to initial particles. @@ -161,7 +161,7 @@ solver, the Python input just needs to load the h5 file:: settings.weight_window_checkpoints = {'collision': True, 'surface': True} settings.survival_biasing = False - settings.weight_windows = openmc.WeightWindowsList.from_hdf5('weight_windows.h5') + settings.weight_windows_file = "weight_windows.h5" settings.weight_windows_on = True The :class:`~openmc.WeightWindowGenerator` instance is not needed to load an diff --git a/openmc/model/model.py b/openmc/model/model.py index 10e5cbfc7..48ae9f0b9 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -2112,8 +2112,12 @@ class Model: groups : openmc.mgxs.EnergyGroups or str, optional Energy group structure for the MGXS or the name of the group structure (based on keys from openmc.mgxs.GROUP_STRUCTURES). + nparticles : int, optional + Number of particles to simulate per batch when generating MGXS. + overwrite_mgxs_library : bool, optional + Whether to overwrite an existing MGXS library file. mgxs_path : str, optional - Filename of the mgxs.h5 library file. + Path to the mgxs.h5 library file. correction : str, optional Transport correction to apply to the MGXS. Options are None and "P0". diff --git a/openmc/settings.py b/openmc/settings.py index 43c1fe069..289fb35b7 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -1278,9 +1278,12 @@ class Settings: return self._weight_windows_file @weight_windows_file.setter - def weight_windows_file(self, value: PathLike): - cv.check_type('weight windows file', value, PathLike) - self._weight_windows_file = input_path(value) + def weight_windows_file(self, value: PathLike | None): + if value is None: + self._weight_windows_file = None + else: + cv.check_type('weight windows file', value, PathLike) + self._weight_windows_file = input_path(value) @property def weight_window_generators(self) -> list[WeightWindowGenerator]: From dcb7443711a5ae761bcc686fdfa6703937d51ab1 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 27 Nov 2025 17:03:38 +0100 Subject: [PATCH 161/373] added test to check dagmc name is in xml (#3657) --- openmc/dagmc.py | 2 ++ tests/unit_tests/dagmc/test_model.py | 3 ++- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/openmc/dagmc.py b/openmc/dagmc.py index d1265be26..3cb48ddf1 100644 --- a/openmc/dagmc.py +++ b/openmc/dagmc.py @@ -302,6 +302,8 @@ class DAGMCUniverse(openmc.UniverseBase): dagmc_element = ET.Element('dagmc_universe') dagmc_element.set('id', str(self.id)) + if self.name: + dagmc_element.set('name', self.name) if self.auto_geom_ids: dagmc_element.set('auto_geom_ids', 'true') if self.auto_mat_ids: diff --git a/tests/unit_tests/dagmc/test_model.py b/tests/unit_tests/dagmc/test_model.py index 0de4f6092..0917f5b23 100644 --- a/tests/unit_tests/dagmc/test_model.py +++ b/tests/unit_tests/dagmc/test_model.py @@ -31,7 +31,7 @@ def model(request): p = Path(request.fspath).parent / "dagmc.h5m" - daguniv = openmc.DAGMCUniverse(p, auto_geom_ids=True) + daguniv = openmc.DAGMCUniverse(p, name='simple-dagmc', auto_geom_ids=True) lattice = openmc.RectLattice() lattice.dimension = [2, 2] @@ -232,6 +232,7 @@ def test_dagmc_xml(model): dagmc_ele = root.find('dagmc_universe') assert dagmc_ele.get('id') == str(dag_univ.id) + assert dagmc_ele.get('name') == str(dag_univ.name) assert dagmc_ele.get('filename') == str(dag_univ.filename) assert dagmc_ele.get('auto_geom_ids') == str(dag_univ.auto_geom_ids).lower() From 7ab92ec142470da4cc1f685f0434777772c5343a Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 28 Nov 2025 16:39:08 +0100 Subject: [PATCH 162/373] Fix typo in description of distance_inactive for random ray setting (#3663) --- openmc/settings.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openmc/settings.py b/openmc/settings.py index 289fb35b7..76e191c5e 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -182,7 +182,7 @@ class Settings: Options for configuring the random ray solver. Acceptable keys are: :distance_inactive: - Indicates the total active distance in [cm] a ray should travel + Indicates the total inactive distance in [cm] a ray should travel :distance_active: Indicates the total active distance in [cm] a ray should travel :ray_source: From ef22558f4a037585c4fdd96a1a64dd2781a72c37 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Sat, 29 Nov 2025 17:28:18 +0200 Subject: [PATCH 163/373] fix a bug in borated_water temperature assignment (#3662) --- openmc/model/funcs.py | 9 +++------ tests/unit_tests/test_material.py | 1 + 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/openmc/model/funcs.py b/openmc/model/funcs.py index 41aa920ea..e076b080a 100644 --- a/openmc/model/funcs.py +++ b/openmc/model/funcs.py @@ -39,8 +39,8 @@ def borated_water(boron_ppm, temperature=293., pressure=0.1013, temp_unit='K', press_unit : {'MPa', 'psi'} The units used for the `pressure` argument. density : float - Water density in [g / cm^3]. If specified, this value overrides the - temperature and pressure arguments. + Water density in [g / cm^3]. If specified, this value overrides + the value that is computed from the temperature and pressure arguments. **kwargs All keyword arguments are passed to the created Material object. @@ -95,10 +95,7 @@ def borated_water(boron_ppm, temperature=293., pressure=0.1013, temp_unit='K', frac_B = boron_ppm * 1e-6 / M_B # Build the material. - if density is None: - out = openmc.Material(temperature=T, **kwargs) - else: - out = openmc.Material(**kwargs) + out = openmc.Material(temperature=T, **kwargs) out.add_element('H', frac_H, 'ao') out.add_element('O', frac_O, 'ao') out.add_element('B', frac_B, 'ao') diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index 2e3724272..ce58339d7 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -481,6 +481,7 @@ def test_borated_water(): # Test the density override m = openmc.model.borated_water(975, 566.5, 15.51, density=0.9) assert m.density == pytest.approx(0.9, 1e-3) + assert m.temperature == pytest.approx(566.5) def test_from_xml(run_in_tmpdir): From 9e9ab848337bc1ba208c72ecbb3fb548f19bb2a1 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 2 Dec 2025 10:11:56 -0600 Subject: [PATCH 164/373] Update C++/CMake policy based on Ubuntu 22.04 (#3666) --- docs/source/devguide/policies.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/docs/source/devguide/policies.rst b/docs/source/devguide/policies.rst index 2cf319987..3644ae822 100644 --- a/docs/source/devguide/policies.rst +++ b/docs/source/devguide/policies.rst @@ -21,8 +21,8 @@ C++ code in OpenMC must conform to the most recent C++ standard that is fully supported in the `version of the gcc compiler `_ that is distributed with the oldest version of Ubuntu that is still within its `standard support period -`_. Ubuntu 20.04 LTS will be supported -through April 2025 and is distributed with gcc 9.3.0, which fully supports the +`_. Ubuntu 22.04 LTS will be supported +through April 2027 and is distributed with gcc 11.4.0, which fully supports the C++17 standard. -------------------- @@ -31,5 +31,5 @@ CMake Version Policy Similar to the C++ standard policy, the minimum supported version of CMake corresponds to whatever version is distributed with the oldest version of Ubuntu -still within its standard support period. Ubuntu 20.04 LTS is distributed with -CMake 3.16. +still within its standard support period. Ubuntu 22.04 LTS is distributed with +CMake 3.22. From 10706510bfb7e89555bb89bccc849bfde36be409 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Tue, 2 Dec 2025 22:00:32 -0600 Subject: [PATCH 165/373] Random Ray Eigenvalue Flux Normalization Change (#3595) Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> --- .../openmc/random_ray/flat_source_domain.h | 3 + src/eigenvalue.cpp | 10 + src/random_ray/flat_source_domain.cpp | 32 +- src/random_ray/linear_source_domain.cpp | 6 +- .../random_ray_adjoint_k_eff/results_true.dat | 244 +++++++-------- .../infinite_medium/results_true.dat | 2 +- .../material_wise/results_true.dat | 2 +- .../stochastic_slab/results_true.dat | 2 +- .../random_ray_auto_convert/test.py | 2 +- .../results_true.dat | 2 +- .../random_ray_diagonal_stabilization/test.py | 2 +- .../results_true.dat | 280 ++++++++--------- .../random_ray_k_eff/results_true.dat | 282 +++++++++--------- .../random_ray_k_eff_mesh/results_true.dat | 280 ++++++++--------- .../random_ray_linear/linear/results_true.dat | 280 ++++++++--------- .../linear_xy/results_true.dat | 280 ++++++++--------- 16 files changed, 874 insertions(+), 835 deletions(-) diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index d4e802734..4df4e5d8d 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -170,6 +170,9 @@ protected: simulation_volume_; // Total physical volume of the simulation domain, as // defined by the 3D box of the random ray source + double + fission_rate_; // The system's fission rate (per cm^3), in eigenvalue mode + // Volumes for each tally and bin/score combination. This intermediate data // structure is used when tallying quantities that must be normalized by // volume (i.e., flux). The vector is index by tally index, while the inner 2D diff --git a/src/eigenvalue.cpp b/src/eigenvalue.cpp index a2120a006..8412cbd3b 100644 --- a/src/eigenvalue.cpp +++ b/src/eigenvalue.cpp @@ -403,6 +403,16 @@ void calculate_average_keff() t_value * std::sqrt( (simulation::k_sum[1] / n - std::pow(simulation::keff, 2)) / (n - 1)); + + // In some cases (such as an infinite medium problem), random ray + // may estimate k exactly and in an unvarying manner between iterations. + // In this case, the floating point roundoff between the division and the + // power operations may cause an extremely small negative value to occur + // inside the sqrt operation, leading to NaN. If this occurs, we check for + // it and set the std dev to zero. + if (!std::isfinite(simulation::keff_std)) { + simulation::keff_std = 0.0; + } } } } diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 1bf27e1ed..ec14795dd 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -124,7 +124,9 @@ void FlatSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) double chi = chi_[material * negroups_ + g_out]; scatter_source += sigma_s * scalar_flux; - fission_source += nu_sigma_f * scalar_flux * chi; + if (settings::create_fission_neutrons) { + fission_source += nu_sigma_f * scalar_flux * chi; + } } srh.source(g_out) = (scatter_source + fission_source * inverse_k_eff) / sigma_t; @@ -369,6 +371,7 @@ void FlatSourceDomain::compute_k_eff() // Adds entropy value to shared entropy vector in openmc namespace. simulation::entropy.push_back(H); + fission_rate_ = fission_rate_new; k_eff_ = k_eff_new; } @@ -519,12 +522,33 @@ void FlatSourceDomain::reset_tally_volumes() // simulation double FlatSourceDomain::compute_fixed_source_normalization_factor() const { - // If we are not in fixed source mode, then there are no external sources - // so no normalization is needed. - if (settings::run_mode != RunMode::FIXED_SOURCE || adjoint_) { + // Eigenvalue mode normalization + if (settings::run_mode == RunMode::EIGENVALUE) { + // Normalize fluxes by total number of fission neutrons produced. This + // ensures consistent scaling of the eigenvector such that its magnitude is + // comparable to the eigenvector produced by the Monte Carlo solver. + // Multiplying by the eigenvalue is unintuitive, but it is necessary. + // If the eigenvalue is 1.2, per starting source neutron, you will + // generate 1.2 neutrons. Thus if we normalize to generating only ONE + // neutron in total for the whole domain, then we don't actually have enough + // flux to generate the required 1.2 neutrons. We only know the flux + // required to generate 1 neutron (which would have required less than one + // starting neutron). Thus, you have to scale the flux up by the eigenvalue + // such that 1.2 neutrons are generated, so as to be consistent with the + // bookkeeping in MC which is all done per starting source neutron (not per + // neutron produced). + return k_eff_ / (fission_rate_ * simulation_volume_); + } + + // If we are in adjoint mode of a fixed source problem, the external + // source is already normalized, such that all resulting fluxes are + // also normalized. + if (adjoint_) { return 1.0; } + // Fixed source mode normalization + // Step 1 is to sum over all source regions and energy groups to get the // total external source strength in the simulation. double simulation_external_source_strength = 0.0; diff --git a/src/random_ray/linear_source_domain.cpp b/src/random_ray/linear_source_domain.cpp index e1ad68e3d..47ffbb727 100644 --- a/src/random_ray/linear_source_domain.cpp +++ b/src/random_ray/linear_source_domain.cpp @@ -68,9 +68,11 @@ void LinearSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) // Compute source terms for flat and linear components of the flux scatter_flat += sigma_s * flux_flat; - fission_flat += nu_sigma_f * flux_flat * chi; scatter_linear += sigma_s * flux_linear; - fission_linear += nu_sigma_f * flux_linear * chi; + if (settings::create_fission_neutrons) { + fission_flat += nu_sigma_f * flux_flat * chi; + fission_linear += nu_sigma_f * flux_linear * chi; + } } // Compute the flat source term diff --git a/tests/regression_tests/random_ray_adjoint_k_eff/results_true.dat b/tests/regression_tests/random_ray_adjoint_k_eff/results_true.dat index 657c841b5..dfef53cd2 100644 --- a/tests/regression_tests/random_ray_adjoint_k_eff/results_true.dat +++ b/tests/regression_tests/random_ray_adjoint_k_eff/results_true.dat @@ -1,171 +1,171 @@ k-combined: 1.006640E+00 1.812969E-03 tally 1: -6.684129E+00 -8.939821E+00 -2.685967E+00 -1.443592E+00 +1.208044E+00 +2.920182E-01 +4.854426E-01 +4.715453E-02 0.000000E+00 0.000000E+00 -6.358774E+00 -8.091444E+00 -9.687217E-01 -1.878029E-01 +1.149242E+00 +2.643067E-01 +1.750801E-01 +6.134563E-03 0.000000E+00 0.000000E+00 -5.963160E+00 -7.117108E+00 -1.932332E-01 -7.473914E-03 +1.077743E+00 +2.324814E-01 +3.492371E-02 +2.441363E-04 0.000000E+00 0.000000E+00 -5.137593E+00 -5.283310E+00 -1.714616E-01 -5.884834E-03 -1.086218E-06 -2.361752E-13 -4.857253E+00 -4.719856E+00 -5.689580E-02 -6.476286E-04 -2.989356E-03 -1.787808E-06 -4.830516E+00 -4.666801E+00 -7.203015E-03 -1.037676E-05 -3.620020E+00 -2.620927E+00 -5.161382E+00 -5.328124E+00 -6.786255E-02 -9.210763E-04 -5.531943E+00 -6.120553E+00 -5.414034E+00 -5.864661E+00 +9.285362E-01 +1.725808E-01 +3.098889E-02 +1.922297E-04 +1.963161E-07 +7.714727E-15 +8.778641E-01 +1.541719E-01 +1.028293E-02 +2.115448E-05 +5.402741E-04 +5.839789E-08 +8.730274E-01 +1.524358E-01 +1.301813E-03 +3.389450E-07 +6.542525E-01 +8.560964E-02 +9.328247E-01 +1.740366E-01 +1.226491E-02 +3.008584E-05 +9.997969E-01 +1.999204E-01 +9.784958E-01 +1.915688E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -5.632338E+00 -6.347626E+00 +1.017952E+00 +2.073461E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -5.682608E+00 -6.462382E+00 +1.027039E+00 +2.110955E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -5.310716E+00 -5.645180E+00 +9.598240E-01 +1.844004E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -4.945409E+00 -4.893171E+00 +8.937969E-01 +1.598332E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -4.842688E+00 -4.690352E+00 +8.752275E-01 +1.532052E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -5.117198E+00 -5.237280E+00 +9.248400E-01 +1.710699E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -6.938711E+00 -9.633345E+00 -2.835258E+00 -1.608212E+00 +1.254054E+00 +3.146708E-01 +5.124223E-01 +5.253093E-02 0.000000E+00 0.000000E+00 -6.549505E+00 -8.584036E+00 -1.015138E+00 -2.061993E-01 +1.183712E+00 +2.803961E-01 +1.834683E-01 +6.735381E-03 0.000000E+00 0.000000E+00 -6.050651E+00 -7.327711E+00 -1.992816E-01 -7.948424E-03 +1.093555E+00 +2.393604E-01 +3.601678E-02 +2.596341E-04 0.000000E+00 0.000000E+00 -5.113981E+00 -5.234801E+00 -1.732323E-01 -6.006619E-03 -1.097435E-06 -2.410627E-13 -4.837033E+00 -4.680541E+00 -5.760042E-02 -6.637112E-04 -3.026377E-03 -1.832205E-06 -4.827049E+00 -4.660105E+00 -7.319913E-03 -1.071647E-05 -3.678770E+00 -2.706730E+00 -5.175337E+00 -5.356957E+00 -6.923046E-02 -9.586177E-04 -5.643451E+00 -6.370016E+00 -6.693323E+00 -8.964322E+00 -2.753307E+00 -1.516683E+00 +9.242694E-01 +1.709967E-01 +3.130894E-02 +1.962084E-04 +1.983437E-07 +7.874400E-15 +8.742100E-01 +1.528879E-01 +1.041026E-02 +2.167970E-05 +5.469644E-04 +5.984780E-08 +8.724009E-01 +1.522171E-01 +1.322938E-03 +3.500386E-07 +6.648691E-01 +8.841161E-02 +9.353464E-01 +1.749781E-01 +1.251209E-02 +3.131171E-05 +1.019947E+00 +2.080664E-01 +1.209708E+00 +2.928214E-01 +4.976146E-01 +4.954258E-02 0.000000E+00 0.000000E+00 -6.358384E+00 -8.090233E+00 -9.912008E-01 -1.965868E-01 +1.149174E+00 +2.642694E-01 +1.791431E-01 +6.421530E-03 0.000000E+00 0.000000E+00 -5.957484E+00 -7.103246E+00 -1.974033E-01 -7.798286E-03 +1.076718E+00 +2.320295E-01 +3.567737E-02 +2.547314E-04 0.000000E+00 0.000000E+00 -5.130744E+00 -5.268844E+00 -1.749233E-01 -6.123348E-03 -1.108148E-06 -2.457474E-13 -4.857340E+00 -4.720019E+00 -5.816659E-02 -6.768049E-04 -3.056125E-03 -1.868351E-06 -4.830629E+00 -4.667018E+00 -7.366289E-03 -1.085264E-05 -3.702077E+00 -2.741125E+00 -5.164864E+00 -5.335279E+00 -6.947917E-02 -9.655086E-04 -5.663725E+00 -6.415806E+00 +9.272977E-01 +1.721077E-01 +3.161443E-02 +2.000179E-04 +2.002789E-07 +8.027290E-15 +8.778794E-01 +1.541769E-01 +1.051257E-02 +2.210729E-05 +5.523400E-04 +6.102818E-08 +8.730477E-01 +1.524429E-01 +1.331320E-03 +3.544869E-07 +6.690816E-01 +8.953516E-02 +9.334544E-01 +1.742707E-01 +1.255707E-02 +3.153710E-05 +1.023613E+00 +2.095641E-01 diff --git a/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat b/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat index c7584ab64..ee396fa74 100644 --- a/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.797820E-01 1.054725E-02 +7.797252E-01 1.055731E-02 diff --git a/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat b/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat index d544a27df..3bade01e0 100644 --- a/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/material_wise/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.356667E-01 6.637270E-03 +7.372542E-01 6.967831E-03 diff --git a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat index 75a10a224..86e08a710 100644 --- a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.551716E-01 8.117378E-03 +7.496641E-01 8.282032E-03 diff --git a/tests/regression_tests/random_ray_auto_convert/test.py b/tests/regression_tests/random_ray_auto_convert/test.py index fa7f2f17f..99a931dce 100644 --- a/tests/regression_tests/random_ray_auto_convert/test.py +++ b/tests/regression_tests/random_ray_auto_convert/test.py @@ -27,7 +27,7 @@ def test_random_ray_auto_convert(method): # Convert to a multi-group model model.convert_to_multigroup( - method=method, groups='CASMO-2', nparticles=30, + method=method, groups='CASMO-2', nparticles=100, overwrite_mgxs_library=False, mgxs_path="mgxs.h5" ) diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat b/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat index f27ad46b4..034d7f7c6 100644 --- a/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat +++ b/tests/regression_tests/random_ray_diagonal_stabilization/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.201808E-01 1.506596E-02 +7.134473E-01 1.422763E-02 diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/test.py b/tests/regression_tests/random_ray_diagonal_stabilization/test.py index c7a1c9f7c..8d36e1d25 100644 --- a/tests/regression_tests/random_ray_diagonal_stabilization/test.py +++ b/tests/regression_tests/random_ray_diagonal_stabilization/test.py @@ -23,7 +23,7 @@ def test_random_ray_diagonal_stabilization(): # MGXS data with some negatives on the diagonal, in order # to trigger diagonal correction. model.convert_to_multigroup( - method='material_wise', groups='CASMO-70', nparticles=30, + method='material_wise', groups='CASMO-70', nparticles=13, overwrite_mgxs_library=True, mgxs_path="mgxs.h5", correction='P0' ) diff --git a/tests/regression_tests/random_ray_halton_samples/results_true.dat b/tests/regression_tests/random_ray_halton_samples/results_true.dat index b62398935..256f8a744 100644 --- a/tests/regression_tests/random_ray_halton_samples/results_true.dat +++ b/tests/regression_tests/random_ray_halton_samples/results_true.dat @@ -1,171 +1,171 @@ k-combined: 8.388051E-01 7.383265E-03 tally 1: -5.033308E+00 -5.072162E+00 -1.917335E+00 -7.360725E-01 -4.666410E+00 -4.360038E+00 -2.851812E+00 -1.629362E+00 -4.365590E-01 -3.818884E-02 -1.062497E+00 -2.262071E-01 -1.697621E+00 -5.829333E-01 -5.639912E-02 -6.427568E-04 -1.372642E-01 -3.807294E-03 -2.376683E+00 -1.151027E+00 -8.060903E-02 -1.323179E-03 -1.961862E-01 -7.837693E-03 -7.145452E+00 -1.037540E+01 -8.551803E-02 -1.486269E-03 -2.081363E-01 -8.803955E-03 -2.053205E+01 -8.469498E+01 -3.235618E-02 -2.102891E-04 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a/tests/regression_tests/random_ray_k_eff/results_true.dat +++ b/tests/regression_tests/random_ray_k_eff/results_true.dat @@ -1,171 +1,171 @@ k-combined: -8.400321E-01 8.023358E-03 +8.400321E-01 8.023357E-03 tally 1: -5.086559E+00 -5.180935E+00 -1.885166E+00 -7.115503E-01 -4.588116E+00 -4.214784E+00 -2.860400E+00 -1.639328E+00 -4.245221E-01 -3.610929E-02 -1.033202E+00 -2.138892E-01 -1.692631E+00 -5.793966E-01 -5.445818E-02 -5.996625E-04 -1.325403E-01 -3.552030E-03 -2.372248E+00 -1.146944E+00 -7.808142E-02 -1.242278E-03 -1.900346E-01 -7.358491E-03 -7.134949E+00 -1.034824E+01 -8.272647E-02 -1.391871E-03 -2.013421E-01 -8.244788E-03 -2.043539E+01 -8.389902E+01 -3.099367E-02 -1.930673E-04 -7.669167E-02 -1.182113E-03 -1.313212E+01 -3.449537E+01 -1.764293E-01 -6.225586E-03 -4.907293E-01 -4.816400E-02 -7.567715E+00 -1.145439E+01 +1.075769E+00 +2.317354E-01 +3.986991E-01 +3.182682E-02 +9.703538E-01 +1.885224E-01 +6.049423E-01 +7.331941E-02 +8.978161E-02 +1.614997E-03 +2.185105E-01 +9.566247E-03 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+6.047420E-01 +7.327008E-02 +9.163611E-02 +1.683034E-03 +2.230240E-01 +9.969255E-03 +3.580639E-01 +2.592902E-02 +1.176143E-02 +2.794541E-05 +2.862497E-02 +1.655313E-04 +5.010143E-01 +5.114429E-02 +1.681803E-02 +5.755790E-05 +4.093173E-02 +3.409375E-04 +1.505803E+00 +4.607828E-01 +1.782566E-02 +6.454911E-05 +4.338462E-02 +3.823584E-04 +4.328879E+00 +3.766055E+00 +6.729800E-03 +9.102372E-06 +1.665242E-02 +5.573204E-05 +2.804070E+00 +1.572690E+00 +3.876396E-02 +3.006259E-04 +1.078200E-01 +2.325780E-03 diff --git a/tests/regression_tests/random_ray_k_eff_mesh/results_true.dat b/tests/regression_tests/random_ray_k_eff_mesh/results_true.dat index 83209044b..2ae8fad85 100644 --- a/tests/regression_tests/random_ray_k_eff_mesh/results_true.dat +++ b/tests/regression_tests/random_ray_k_eff_mesh/results_true.dat @@ -1,171 +1,171 @@ k-combined: 8.379203E-01 8.057199E-03 tally 1: -5.080172E+00 -5.167984E+00 -1.880341E+00 -7.079266E-01 -4.576373E+00 -4.193319E+00 -2.859914E+00 -1.638769E+00 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b/tests/regression_tests/random_ray_linear/linear_xy/results_true.dat index abfd03c06..052608b42 100644 --- a/tests/regression_tests/random_ray_linear/linear_xy/results_true.dat +++ b/tests/regression_tests/random_ray_linear/linear_xy/results_true.dat @@ -1,171 +1,171 @@ k-combined: 1.104727E+00 1.593303E-02 tally 1: -2.566934E+01 -3.317503E+01 -9.417202E+00 -4.465518E+00 -2.291958E+01 -2.645097E+01 -1.823903E+01 -1.667438E+01 -2.679931E+00 -3.600420E-01 -6.522415E+00 -2.132667E+00 -1.365623E+01 -9.327448E+00 -4.370682E-01 -9.554968E-03 -1.063736E+00 -5.659772E-02 -1.750634E+01 -1.532609E+01 -5.762870E-01 -1.660889E-02 -1.402567E+00 -9.838082E-02 -4.543609E+01 -1.032286E+02 -5.271287E-01 -1.389456E-02 -1.282941E+00 -8.230483E-02 -9.881678E+01 -4.882586E+02 -1.487616E-01 -1.106634E-03 -3.681003E-01 -6.775702E-03 -5.260781E+01 -1.384126E+02 -7.018594E-01 -2.464953E-02 -1.952187E+00 -1.907001E-01 -4.184779E+01 -8.826530E+01 +5.465547E+00 +1.504031E+00 +2.005120E+00 +2.024490E-01 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+1.193653E-03 +4.296897E-01 +9.234647E-03 +5.408307E+00 +1.472183E+00 +2.019332E+00 +2.052123E-01 +4.914651E+00 +1.215551E+00 +3.859737E+00 +7.466141E-01 +5.785840E-01 +1.677554E-02 +1.408158E+00 +9.936796E-02 +2.901397E+00 +4.210234E-01 +9.492573E-02 +4.506531E-04 +2.310302E-01 +2.669390E-03 +3.714401E+00 +6.899411E-01 +1.249118E-01 +7.802521E-04 +3.040104E-01 +4.621732E-03 +9.663183E+00 +4.669215E+00 +1.146768E-01 +6.575767E-04 +2.791038E-01 +3.895173E-03 +2.112461E+01 +2.231346E+01 +3.262864E-02 +5.323508E-05 +8.073730E-02 +3.259479E-04 +1.128817E+01 +6.372070E+00 +1.551272E-01 +1.203670E-03 +4.314785E-01 +9.312148E-03 From ad5a876bee9f3e3b96ddc28867fdec0028cb7587 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Wed, 3 Dec 2025 01:48:38 -0600 Subject: [PATCH 166/373] Improved automatic MGXS generation for random ray (#3658) Co-authored-by: Paul Romano --- docs/source/usersguide/random_ray.rst | 28 ++- openmc/model/model.py | 186 +++++++++++++++--- .../infinite_medium/results_true.dat | 2 +- .../stochastic_slab/results_true.dat | 2 +- .../__init__.py | 0 .../infinite_medium/model/inputs_true.dat | 61 ++++++ .../infinite_medium/model/results_true.dat | 2 + .../infinite_medium/user/inputs_true.dat | 64 ++++++ .../infinite_medium/user/results_true.dat | 2 + .../stochastic_slab/model/inputs_true.dat | 61 ++++++ .../stochastic_slab/model/results_true.dat | 2 + .../stochastic_slab/user/inputs_true.dat | 64 ++++++ .../stochastic_slab/user/results_true.dat | 2 + .../test.py | 66 +++++++ 14 files changed, 511 insertions(+), 31 deletions(-) create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/__init__.py create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_source_energy/test.py diff --git a/docs/source/usersguide/random_ray.rst b/docs/source/usersguide/random_ray.rst index d5d752a83..881498a0a 100644 --- a/docs/source/usersguide/random_ray.rst +++ b/docs/source/usersguide/random_ray.rst @@ -644,7 +644,8 @@ model to use these multigroup cross sections. An example is given below:: nparticles=2000, overwrite_mgxs_library=False, mgxs_path="mgxs.h5", - correction=None + correction=None, + source_energy=None ) The most important parameter to set is the ``method`` parameter, which can be @@ -706,6 +707,31 @@ generation and use an existing library file. with a :math:`\rho` default value of 1.0, which can be adjusted with the ``settings.random_ray['diagonal_stabilization_rho']`` parameter. +When generating MGXS data with either the ``stochastic_slab`` or +``infinite_medium`` methods, by default the simulation will use a uniform source +distribution spread evenly over all energy groups. This ensures that all energy +groups receive tallies and therefore produce non-zero total multigroup cross +sections. Additionally, the function will convert any sources in the model into +simplified spatial sources that retain the original energy distributions. If +sources are present, they will be used 99% of the time to sample source energies +during MGXS generation. The other 1% of the time, energies will be sampled +uniformly over all energy groups to ensure that all groups receive some tallies. +However, the user may wish to specify a different source energy spectrum (for +instance, if they are using a FileSource, such that the energy distribution +cannot be extracted from the python source object). This can be done by +providing a :class:`openmc.stats.Univariate` distribution as the +``source_energy`` parameter of the :meth:`openmc.Model.convert_to_multigroup` +method. If provided, it will override any sources present in the model and will +be used 99% of the time to sample source energies during MGXS generation. The +other 1% of the time, energies will be sampled uniformly over all energy groups +to ensure that all groups receive some tallies. + +For instance, a D-D fusion simulation may involve a complex file source. In this +case, the user may wish to provide a discrete 2.45 MeV energy source +distribution for MGXS generation as:: + + source_energy = openmc.stats.delta_function(2.45e6) + Ultimately, the methods described above are all just approximations. Approximations in the generated MGXS data will fundamentally limit the potential accuracy of the random ray solver. However, the methods described above are all diff --git a/openmc/model/model.py b/openmc/model/model.py index 48ae9f0b9..299724759 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1687,6 +1687,91 @@ class Model: self.geometry.get_all_materials().values() ) + def _create_mgxs_sources( + self, + groups: openmc.mgxs.EnergyGroups, + spatial_dist: openmc.stats.Spatial, + source_energy: openmc.stats.Univariate | None = None, + ) -> list[openmc.IndependentSource]: + """Create a list of independent sources to use with MGXS generation. + + Note that in all cases, a discrete source that is uniform over all + energy groups is created (strength = 0.01) to ensure that total cross + sections are generated for all energy groups. In the case that the user + has provided a source_energy distribution as an argument, an additional + source (strength = 0.99) is created using that energy distribution. If + the user has not provided a source_energy distribution, but the model + has sources defined, and all of those sources are of IndependentSource + type, then additional sources are created based on the model's existing + sources, keeping their energy distributions but replacing their + spatial/angular distributions, with their combined strength being 0.99. + If the user has not provided a source_energy distribution and no sources + are defined on the model and the run mode is 'eigenvalue', then a + default Watt spectrum source (strength = 0.99) is added. + + Parameters + ---------- + groups : openmc.mgxs.EnergyGroups + Energy group structure for the MGXS. + spatial_dist : openmc.stats.Spatial + Spatial distribution to use for all sources. + source_energy : openmc.stats.Univariate, optional + Energy distribution to use when generating MGXS data, replacing any + existing sources in the model. + + Returns + ------- + list[openmc.IndependentSource] + A list of independent sources to use for MGXS generation. + """ + # Make a discrete source that is uniform over the bins of the group structure + midpoints = [] + strengths = [] + for i in range(groups.num_groups): + bounds = groups.get_group_bounds(i+1) + midpoints.append((bounds[0] + bounds[1]) / 2.0) + strengths.append(1.0) + + uniform_energy = openmc.stats.Discrete(x=midpoints, p=strengths) + uniform_distribution = openmc.IndependentSource(spatial_dist, energy=uniform_energy, strength=0.01) + sources = [uniform_distribution] + + # If the user provided an energy distribution, use that + if source_energy is not None: + user_energy = openmc.IndependentSource( + space=spatial_dist, energy=source_energy, strength=0.99) + sources.append(user_energy) + + # If the user did not provide an energy distribution, create sources + # based on what is in their model, keeping the energy spectrum but + # replacing the spatial/angular distributions. We only do this if ALL + # sources are of IndependentSource type, as we can't pull the energy + # distribution from e.g. CompiledSource or FileSource types. + else: + if self.settings.source is not None: + for src in self.settings.source: + if not isinstance(src, openmc.IndependentSource): + break + else: + n_user_sources = len(self.settings.source) + for src in self.settings.source: + # Create a new IndependentSource with adjusted strength, space, and angle + user_source = openmc.IndependentSource( + space=spatial_dist, + energy=src.energy, + strength=0.99 / n_user_sources + ) + sources.append(user_source) + else: + # No user sources defined. If we are in eigenvalue mode, then use the default Watt spectrum. + if self.settings.run_mode == 'eigenvalue': + watt_energy = openmc.stats.Watt() + watt_source = openmc.IndependentSource( + space=spatial_dist, energy=watt_energy, strength=0.99) + sources.append(watt_source) + + return sources + def _generate_infinite_medium_mgxs( self, groups: openmc.mgxs.EnergyGroups, @@ -1694,6 +1779,7 @@ class Model: mgxs_path: PathLike, correction: str | None, directory: PathLike, + source_energy: openmc.stats.Univariate | None = None, ): """Generate a MGXS library by running multiple OpenMC simulations, each representing an infinite medium simulation of a single isolated @@ -1702,6 +1788,20 @@ class Model: method that ignores all spatial self shielding effects and all resonance shielding effects between materials. + Note that in all cases, a discrete source that is uniform over all + energy groups is created (strength = 0.01) to ensure that total cross + sections are generated for all energy groups. In the case that the user + has provided a source_energy distribution as an argument, an additional + source (strength = 0.99) is created using that energy distribution. If + the user has not provided a source_energy distribution, but the model + has sources defined, and all of those sources are of IndependentSource + type, then additional sources are created based on the model's existing + sources, keeping their energy distributions but replacing their + spatial/angular distributions, with their combined strength being 0.99. + If the user has not provided a source_energy distribution and no sources + are defined on the model and the run mode is 'eigenvalue', then a + default Watt spectrum source (strength = 0.99) is added. + Parameters ---------- groups : openmc.mgxs.EnergyGroups @@ -1715,9 +1815,10 @@ class Model: "P0". directory : str Directory to run the simulation in, so as to contain XML files. + source_energy : openmc.stats.Univariate, optional + Energy distribution to use when generating MGXS data, replacing any + existing sources in the model. """ - warnings.warn("The infinite medium method of generating MGXS may hang " - "if a material has a k-infinity > 1.0.") mgxs_sets = [] for material in self.materials: model = openmc.Model() @@ -1728,20 +1829,16 @@ class Model: # Settings model.settings.batches = 100 model.settings.particles = nparticles + + model.settings.source = self._create_mgxs_sources( + groups, + spatial_dist=openmc.stats.Point(), + source_energy=source_energy + ) + model.settings.run_mode = 'fixed source' + model.settings.create_fission_neutrons = False - # Make a discrete source that is uniform over the bins of the group structure - n_groups = groups.num_groups - midpoints = [] - strengths = [] - for i in range(n_groups): - bounds = groups.get_group_bounds(i+1) - midpoints.append((bounds[0] + bounds[1]) / 2.0) - strengths.append(1.0) - - energy_distribution = openmc.stats.Discrete(x=midpoints, p=strengths) - model.settings.source = openmc.IndependentSource( - space=openmc.stats.Point(), energy=energy_distribution) model.settings.output = {'summary': True, 'tallies': False} # Geometry @@ -1891,6 +1988,7 @@ class Model: mgxs_path: PathLike, correction: str | None, directory: PathLike, + source_energy: openmc.stats.Univariate | None = None, ) -> None: """Generate MGXS assuming a stochastic "sandwich" of materials in a layered slab geometry. While geometry-specific spatial shielding effects are not @@ -1915,6 +2013,23 @@ class Model: "P0". directory : str Directory to run the simulation in, so as to contain XML files. + source_energy : openmc.stats.Univariate, optional + Energy distribution to use when generating MGXS data, replacing any + existing sources in the model. In all cases, a discrete source that + is uniform over all energy groups is created (strength = 0.01) to + ensure that total cross sections are generated for all energy + groups. In the case that the user has provided a source_energy + distribution as an argument, an additional source (strength = 0.99) + is created using that energy distribution. If the user has not + provided a source_energy distribution, but the model has sources + defined, and all of those sources are of IndependentSource type, + then additional sources are created based on the model's existing + sources, keeping their energy distributions but replacing their + spatial/angular distributions, with their combined strength being + 0.99. If the user has not provided a source_energy distribution and + no sources are defined on the model and the run mode is + 'eigenvalue', then a default Watt spectrum source (strength = 0.99) + is added. """ model = openmc.Model() model.materials = self.materials @@ -1924,24 +2039,20 @@ class Model: model.settings.inactive = 100 model.settings.particles = nparticles model.settings.output = {'summary': True, 'tallies': False} - model.settings.run_mode = self.settings.run_mode # Stochastic slab geometry model.geometry, spatial_distribution = Model._create_stochastic_slab_geometry( model.materials) - # Make a discrete source that is uniform over the bins of the group structure - n_groups = groups.num_groups - midpoints = [] - strengths = [] - for i in range(n_groups): - bounds = groups.get_group_bounds(i+1) - midpoints.append((bounds[0] + bounds[1]) / 2.0) - strengths.append(1.0) + # Define the sources + model.settings.source = self._create_mgxs_sources( + groups, + spatial_dist=spatial_distribution, + source_energy=source_energy + ) - energy_distribution = openmc.stats.Discrete(x=midpoints, p=strengths) - model.settings.source = [openmc.IndependentSource( - space=spatial_distribution, energy=energy_distribution, strength=1.0)] + model.settings.run_mode = 'fixed source' + model.settings.create_fission_neutrons = False model.settings.output = {'summary': True, 'tallies': False} @@ -2099,6 +2210,7 @@ class Model: overwrite_mgxs_library: bool = False, mgxs_path: PathLike = "mgxs.h5", correction: str | None = None, + source_energy: openmc.stats.Univariate | None = None, ): """Convert all materials from continuous energy to multigroup. @@ -2121,6 +2233,24 @@ class Model: correction : str, optional Transport correction to apply to the MGXS. Options are None and "P0". + source_energy : openmc.stats.Univariate, optional + Energy distribution to use when generating MGXS data, replacing any + existing sources in the model. In all cases, a discrete source that + is uniform over all energy groups is created (strength = 0.01) to + ensure that total cross sections are generated for all energy + groups. In the case that the user has provided a source_energy + distribution as an argument, an additional source (strength = 0.99) + is created using that energy distribution. If the user has not + provided a source_energy distribution, but the model has sources + defined, and all of those sources are of IndependentSource type, + then additional sources are created based on the model's existing + sources, keeping their energy distributions but replacing their + spatial/angular distributions, with their combined strength being + 0.99. If the user has not provided a source_energy distribution and + no sources are defined on the model and the run mode is + 'eigenvalue', then a default Watt spectrum source (strength = 0.99) + is added. Note that this argument is only used when using the + "stochastic_slab" or "infinite_medium" MGXS generation methods. """ if isinstance(groups, str): groups = openmc.mgxs.EnergyGroups(groups) @@ -2150,13 +2280,13 @@ class Model: if not Path(mgxs_path).is_file() or overwrite_mgxs_library: if method == "infinite_medium": self._generate_infinite_medium_mgxs( - groups, nparticles, mgxs_path, correction, tmpdir) + groups, nparticles, mgxs_path, correction, tmpdir, source_energy) elif method == "material_wise": self._generate_material_wise_mgxs( groups, nparticles, mgxs_path, correction, tmpdir) elif method == "stochastic_slab": self._generate_stochastic_slab_mgxs( - groups, nparticles, mgxs_path, correction, tmpdir) + groups, nparticles, mgxs_path, correction, tmpdir, source_energy) else: raise ValueError( f'MGXS generation method "{method}" not recognized') diff --git a/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat b/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat index ee396fa74..f984f3718 100644 --- a/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/infinite_medium/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.797252E-01 1.055731E-02 +7.479770E-01 1.624548E-02 diff --git a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat index 86e08a710..674dee4aa 100644 --- a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/results_true.dat @@ -1,2 +1,2 @@ k-combined: -7.496641E-01 8.282032E-03 +6.413334E-01 2.083132E-02 diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/__init__.py b/tests/regression_tests/random_ray_auto_convert_source_energy/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat new file mode 100644 index 000000000..80a166c67 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat @@ -0,0 +1,61 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + 7000000.0 1.0 + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/results_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/results_true.dat new file mode 100644 index 000000000..1fb09fd68 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.657815E-01 2.317564E-02 diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat new file mode 100644 index 000000000..464c89a5d --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat @@ -0,0 +1,64 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/results_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/results_true.dat new file mode 100644 index 000000000..073c5c99f --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.827784E-01 2.062954E-02 diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat new file mode 100644 index 000000000..80a166c67 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat @@ -0,0 +1,61 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + 7000000.0 1.0 + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/results_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/results_true.dat new file mode 100644 index 000000000..c5cdf8e29 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.479571E-01 2.398563E-02 diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat new file mode 100644 index 000000000..464c89a5d --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat @@ -0,0 +1,64 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/results_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/results_true.dat new file mode 100644 index 000000000..c6cce2e39 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.620306E-01 2.175179E-02 diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/test.py b/tests/regression_tests/random_ray_auto_convert_source_energy/test.py new file mode 100644 index 000000000..bb9119d89 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/test.py @@ -0,0 +1,66 @@ +import os + +import openmc +from openmc.examples import pwr_pin_cell +from openmc import RegularMesh +from openmc.utility_funcs import change_directory +import pytest + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +@pytest.mark.parametrize("source_type", ["model", "user"]) +@pytest.mark.parametrize("method", ["stochastic_slab", "infinite_medium"]) +def test_random_ray_auto_convert_source_energy(method, source_type): + dirname = f"{method}/{source_type}" + with change_directory(dirname): + openmc.reset_auto_ids() + + # Start with a normal continuous energy model + model = pwr_pin_cell() + + # Define the source energy distribution, using different methods + source_energy = None + if source_type == "model": + model.settings.source = openmc.IndependentSource( + energy=openmc.stats.delta_function(7.0e6) + ) + elif source_type == "user": + source_energy = openmc.stats.delta_function(1.0e4) + + # Convert to a multi-group model + model.convert_to_multigroup( + method=method, groups='CASMO-8', nparticles=100, + overwrite_mgxs_library=False, mgxs_path="mgxs.h5", + source_energy=source_energy + ) + + # Convert to a random ray model + model.convert_to_random_ray() + + # Set the number of particles + model.settings.particles = 100 + + # Overlay a basic 2x2 mesh + n = 2 + mesh = RegularMesh() + mesh.dimension = (n, n) + bbox = model.geometry.bounding_box + mesh.lower_left = (bbox.lower_left[0], bbox.lower_left[1]) + mesh.upper_right = (bbox.upper_right[0], bbox.upper_right[1]) + model.settings.random_ray['source_region_meshes'] = [ + (mesh, [model.geometry.root_universe])] + + # Set the source shape to linear + model.settings.random_ray['source_shape'] = 'linear' + + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() From db8d4627386c5a5da94d7ddd953d57e93eaa10bb Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 4 Dec 2025 06:53:04 -0600 Subject: [PATCH 167/373] Allow DistribcellFilter to work with apply_tally_results=True (#3667) --- openmc/__init__.py | 2 +- openmc/data/decay.py | 16 ++----- openmc/data/neutron.py | 8 +--- openmc/filter.py | 19 ++++++-- openmc/model/model.py | 11 +++++ openmc/statepoint.py | 2 +- openmc/tallies.py | 37 ++++---------- tests/unit_tests/test_filter_distribcell.py | 53 +++++++++++++++++++++ 8 files changed, 94 insertions(+), 54 deletions(-) create mode 100644 tests/unit_tests/test_filter_distribcell.py diff --git a/openmc/__init__.py b/openmc/__init__.py index bb972b4e6..c204929c8 100644 --- a/openmc/__init__.py +++ b/openmc/__init__.py @@ -37,7 +37,7 @@ from openmc.tracks import * from .config import * # Import a few names from the model module -from openmc.model import Model +from openmc.model import Model, SearchResult from . import examples diff --git a/openmc/data/decay.py b/openmc/data/decay.py index c8a0bb5e7..7cd4bf43d 100644 --- a/openmc/data/decay.py +++ b/openmc/data/decay.py @@ -13,7 +13,7 @@ import openmc.checkvalue as cv from openmc.exceptions import DataError from openmc.mixin import EqualityMixin from openmc.stats import Discrete, Tabular, Univariate, combine_distributions -from .data import ATOMIC_SYMBOL, ATOMIC_NUMBER +from .data import ATOMIC_NUMBER, gnds_name from .function import INTERPOLATION_SCHEME from .endf import Evaluation, get_head_record, get_list_record, get_tab1_record @@ -126,9 +126,7 @@ class FissionProductYields(EqualityMixin): for j in range(n_products): Z, A = divmod(int(values[4*j]), 1000) isomeric_state = int(values[4*j + 1]) - name = ATOMIC_SYMBOL[Z] + str(A) - if isomeric_state > 0: - name += f'_m{isomeric_state}' + name = gnds_name(Z, A, isomeric_state) yield_j = ufloat(values[4*j + 2], values[4*j + 3]) yields[name] = yield_j @@ -256,10 +254,7 @@ class DecayMode(EqualityMixin): A += delta_A Z += delta_Z - if self._daughter_state > 0: - return f'{ATOMIC_SYMBOL[Z]}{A}_m{self._daughter_state}' - else: - return f'{ATOMIC_SYMBOL[Z]}{A}' + return gnds_name(Z, A, self._daughter_state) @property def parent(self): @@ -348,10 +343,7 @@ class Decay(EqualityMixin): self.nuclide['atomic_number'] = Z self.nuclide['mass_number'] = A self.nuclide['isomeric_state'] = metastable - if metastable > 0: - self.nuclide['name'] = f'{ATOMIC_SYMBOL[Z]}{A}_m{metastable}' - else: - self.nuclide['name'] = f'{ATOMIC_SYMBOL[Z]}{A}' + self.nuclide['name'] = gnds_name(Z, A, metastable) self.nuclide['mass'] = items[1] # AWR self.nuclide['excited_state'] = items[2] # State of the original nuclide self.nuclide['stable'] = (items[4] == 1) # Nucleus stability flag diff --git a/openmc/data/neutron.py b/openmc/data/neutron.py index 95a3424ea..628801e5e 100644 --- a/openmc/data/neutron.py +++ b/openmc/data/neutron.py @@ -11,7 +11,7 @@ import h5py from . import HDF5_VERSION, HDF5_VERSION_MAJOR from .ace import Library, Table, get_table, get_metadata -from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV +from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV, gnds_name from .endf import ( Evaluation, SUM_RULES, get_head_record, get_tab1_record, get_evaluations) from .fission_energy import FissionEnergyRelease @@ -678,11 +678,7 @@ class IncidentNeutron(EqualityMixin): temperature = ev.target['temperature'] # Determine name - element = ATOMIC_SYMBOL[atomic_number] - if metastable > 0: - name = f'{element}{mass_number}_m{metastable}' - else: - name = f'{element}{mass_number}' + name = gnds_name(atomic_number, mass_number, metastable) # Instantiate incident neutron data data = cls(name, atomic_number, mass_number, metastable, diff --git a/openmc/filter.py b/openmc/filter.py index 6a666d2a0..550146f85 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -1839,12 +1839,21 @@ class DistribcellFilter(Filter): @property def paths(self): - return self._paths + if self._paths is None: + if not hasattr(self, '_geometry'): + raise ValueError( + "Model must be exported before the 'paths' attribute is" \ + "available for a DistribcellFilter.") - @paths.setter - def paths(self, paths): - cv.check_iterable_type('paths', paths, str) - self._paths = paths + # Determine paths for cell instances + self._geometry.determine_paths() + + # Get paths for the corresponding cell + cell_id = self.bins[0] + cell = self._geometry.get_all_cells()[cell_id] + self._paths = cell.paths + + return self._paths @Filter.bins.setter def bins(self, bins): diff --git a/openmc/model/model.py b/openmc/model/model.py index 299724759..782725b78 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -546,6 +546,13 @@ class Model: depletion_operator.cleanup_when_done = True depletion_operator.finalize() + def _link_geometry_to_filters(self): + """Establishes a link between distribcell filters and the geometry""" + for tally in self.tallies: + for f in tally.filters: + if isinstance(f, openmc.DistribcellFilter): + f._geometry = self.geometry + def export_to_xml(self, directory: PathLike = '.', remove_surfs: bool = False, nuclides_to_ignore: Iterable[str] | None = None): """Export model to separate XML files. @@ -587,6 +594,8 @@ class Model: if self.plots: self.plots.export_to_xml(d) + self._link_geometry_to_filters() + def export_to_model_xml(self, path: PathLike = 'model.xml', remove_surfs: bool = False, nuclides_to_ignore: Iterable[str] | None = None): """Export model to a single XML file. @@ -666,6 +675,8 @@ class Model: fh.write(ET.tostring(plots_element, encoding="unicode")) fh.write("\n") + self._link_geometry_to_filters() + def import_properties(self, filename: PathLike): """Import physical properties diff --git a/openmc/statepoint.py b/openmc/statepoint.py index 11986841f..a10ec3a83 100644 --- a/openmc/statepoint.py +++ b/openmc/statepoint.py @@ -723,7 +723,7 @@ class StatePoint: cell = cells[cell_id] if not cell._paths: summary.geometry.determine_paths() - tally_filter.paths = cell.paths + tally_filter._paths = cell.paths self._summary = summary diff --git a/openmc/tallies.py b/openmc/tallies.py index add356579..09365e525 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -290,7 +290,7 @@ class Tally(IDManagerMixin): @property def num_nuclides(self): - return len(self._nuclides) + return max(len(self._nuclides), 1) @property def scores(self): @@ -393,6 +393,11 @@ class Tally(IDManagerMixin): group = f[f'tallies/tally {self.id}'] self._num_realizations = int(group['n_realizations'][()]) + for filt in self.filters: + if isinstance(filt, openmc.DistribcellFilter): + filter_group = f[f'tallies/filters/filter {filt.id}'] + filt._num_bins = int(filter_group['n_bins'][()]) + # Update nuclides nuclide_names = group['nuclides'][()] self._nuclides = [name.decode().strip() for name in nuclide_names] @@ -3704,43 +3709,17 @@ class Tallies(cv.CheckedList): if possible. Defaults to False. """ - if not isinstance(tally, Tally): - msg = f'Unable to add a non-Tally "{tally}" to the Tallies instance' - raise TypeError(msg) - if merge: - merged = False - # Look for a tally to merge with this one for i, tally2 in enumerate(self): - # If a mergeable tally is found if tally2.can_merge(tally): # Replace tally2 with the merged tally merged_tally = tally2.merge(tally) self[i] = merged_tally - merged = True - break + return - # If no mergeable tally was found, simply add this tally - if not merged: - super().append(tally) - - else: - super().append(tally) - - def insert(self, index, item): - """Insert tally before index - - Parameters - ---------- - index : int - Index in list - item : openmc.Tally - Tally to insert - - """ - super().insert(index, item) + super().append(tally) def merge_tallies(self): """Merge any mergeable tallies together. Note that n-way merges are diff --git a/tests/unit_tests/test_filter_distribcell.py b/tests/unit_tests/test_filter_distribcell.py new file mode 100644 index 000000000..d5734a2c0 --- /dev/null +++ b/tests/unit_tests/test_filter_distribcell.py @@ -0,0 +1,53 @@ +import openmc +import pandas as pd + + +def test_distribcell_filter_apply_tally_results(run_in_tmpdir): + # Reset IDs to ensure consistent paths + openmc.reset_auto_ids() + + mat = openmc.Material() + mat.add_nuclide("U235", 1.0) + mat.set_density("g/cm3", 1.0) + + # Define 2x2 lattice with a cylinder in each universe + cyl = openmc.ZCylinder(r=1.0) + cell1 = openmc.Cell(fill=mat, region=-cyl) + cell2 = openmc.Cell(fill=None, region=+cyl) + univ = openmc.Universe(cells=[cell1, cell2]) + lattice = openmc.RectLattice() + lattice.lower_left = (-3.0, -3.0) + lattice.pitch = (3.0, 3.0) + lattice.universes = [[univ, univ], [univ, univ]] + box = openmc.model.RectangularPrism(6., 6., boundary_type='reflective') + root_cell = openmc.Cell(region=-box, fill=lattice) + geometry = openmc.Geometry([root_cell]) + + # Create model and add tally with distribcell filter + model = openmc.Model(geometry) + model.settings.batches = 10 + model.settings.particles = 1000 + tally = openmc.Tally() + distribcell_filter = openmc.DistribcellFilter(cell1) + tally.filters = [distribcell_filter] + tally.scores = ['flux'] + model.tallies = [tally] + + # Run OpenMC and apply tally results + model.run(apply_tally_results=True) + + # Check that mean and standard deviation are available on tally + assert tally.mean.shape == (4, 1, 1) + assert tally.std_dev.shape == (4, 1, 1) + + # Make sure paths attribute on filter is correct + assert distribcell_filter.paths == [ + 'u3->c3->l2(0,0)->u1->c1', + 'u3->c3->l2(1,0)->u1->c1', + 'u3->c3->l2(0,1)->u1->c1', + 'u3->c3->l2(1,1)->u1->c1', + ] + + # Check that we can get a DataFrame from the tally + df = tally.get_pandas_dataframe() + assert isinstance(df, pd.DataFrame) From f28139250ac8dc7fdef3f8f13b8c65c5dbb82923 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 5 Dec 2025 18:02:26 +0100 Subject: [PATCH 168/373] Fixed plotting issue by scaling source locations with axis units (#3668) --- openmc/model/model.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index 782725b78..538c64ff3 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1287,8 +1287,8 @@ class Model: tol = plane_tolerance for particle in particles: if (slice_value - tol < particle.r[z] < slice_value + tol): - xs.append(particle.r[x]) - ys.append(particle.r[y]) + xs.append(particle.r[x] * axis_scaling_factor[axis_units]) + ys.append(particle.r[y] * axis_scaling_factor[axis_units]) axes.scatter(xs, ys, **source_kwargs) return axes From 9b675adda5c64f8620c11e3d6723c598f443f982 Mon Sep 17 00:00:00 2001 From: Boris Polania Date: Fri, 5 Dec 2025 12:17:09 -0800 Subject: [PATCH 169/373] Introduce SlicePlot and VoxelPlot to replace the Plot class (#3528) Co-authored-by: Paul Romano --- docs/source/pythonapi/base.rst | 3 +- docs/source/usersguide/plots.rst | 46 ++- docs/source/usersguide/random_ray.rst | 6 +- examples/lattice/hexagonal/build_xml.py | 4 +- examples/lattice/nested/build_xml.py | 2 +- examples/lattice/simple/build_xml.py | 2 +- examples/pincell_random_ray/build_xml.py | 3 +- openmc/examples.py | 6 +- openmc/executor.py | 2 +- openmc/model/model.py | 2 +- openmc/plots.py | 324 ++++++++++++++++++--- src/mcpl_interface.cpp | 13 +- tests/regression_tests/distribmat/test.py | 4 +- tests/unit_tests/test_model.py | 6 +- tests/unit_tests/test_plots.py | 34 +-- tests/unit_tests/test_slice_voxel_plots.py | 273 +++++++++++++++++ 16 files changed, 618 insertions(+), 112 deletions(-) create mode 100644 tests/unit_tests/test_slice_voxel_plots.py diff --git a/docs/source/pythonapi/base.rst b/docs/source/pythonapi/base.rst index ce2f6f0f8..dea8c4427 100644 --- a/docs/source/pythonapi/base.rst +++ b/docs/source/pythonapi/base.rst @@ -176,7 +176,8 @@ Geometry Plotting :nosignatures: :template: myclass.rst - openmc.Plot + openmc.SlicePlot + openmc.VoxelPlot openmc.WireframeRayTracePlot openmc.SolidRayTracePlot openmc.Plots diff --git a/docs/source/usersguide/plots.rst b/docs/source/usersguide/plots.rst index da0c69bdd..b5c29a3e8 100644 --- a/docs/source/usersguide/plots.rst +++ b/docs/source/usersguide/plots.rst @@ -6,13 +6,14 @@ Geometry Visualization .. currentmodule:: openmc -OpenMC is capable of producing two-dimensional slice plots of a geometry as well -as three-dimensional voxel plots using the geometry plotting :ref:`run mode -`. The geometry plotting mode relies on the presence of a -:ref:`plots.xml ` file that indicates what plots should be created. To -create this file, one needs to create one or more :class:`openmc.Plot` -instances, add them to a :class:`openmc.Plots` collection, and then use the -:class:`Plots.export_to_xml` method to write the ``plots.xml`` file. +OpenMC is capable of producing two-dimensional slice plots of a geometry, +three-dimensional voxel plots, and three-dimensional raytrace plots using the +geometry plotting :ref:`run mode `. The geometry plotting +mode relies on the presence of a :ref:`plots.xml ` file that indicates +what plots should be created. To create this file, one needs to create one or +more instances of the various plot classes described below, add them to a +:class:`openmc.Plots` collection, and then use the :class:`Plots.export_to_xml` +method to write the ``plots.xml`` file. ----------- Slice Plots @@ -21,15 +22,14 @@ Slice Plots .. image:: ../_images/atr.png :width: 300px -By default, when an instance of :class:`openmc.Plot` is created, it indicates -that a 2D slice plot should be made. You can specify the origin of the plot -(:attr:`Plot.origin`), the width of the plot in each direction -(:attr:`Plot.width`), the number of pixels to use in each direction -(:attr:`Plot.pixels`), and the basis directions for the plot. For example, to -create a :math:`x` - :math:`z` plot centered at (5.0, 2.0, 3.0) with a width of -(50., 50.) and 400x400 pixels:: +The :class:`openmc.SlicePlot` class indicates that a 2D slice plot should be +made. You can specify the origin of the plot (:attr:`SlicePlot.origin`), the +width of the plot in each direction (:attr:`SlicePlot.width`), the number of +pixels to use in each direction (:attr:`SlicePlot.pixels`), and the basis +directions for the plot. For example, to create a :math:`x` - :math:`z` plot +centered at (5.0, 2.0, 3.0) with a width of (50., 50.) and 400x400 pixels:: - plot = openmc.Plot() + plot = openmc.SlicePlot() plot.basis = 'xz' plot.origin = (5.0, 2.0, 3.0) plot.width = (50., 50.) @@ -47,7 +47,7 @@ that location. By default, a unique color will be assigned to each cell in the geometry. If you want your plot to be colored by material instead, change the -:attr:`Plot.color_by` attribute:: +:attr:`SlicePlot.color_by` attribute:: plot.color_by = 'material' @@ -68,8 +68,8 @@ particular cells/materials should be given colors of your choosing:: Note that colors can be given as RGB tuples or by a string indicating a valid `SVG color `_. -When you're done creating your :class:`openmc.Plot` instances, you need to then -assign them to a :class:`openmc.Plots` collection and export it to XML:: +When you're done creating your :class:`openmc.SlicePlot` instances, you need to +then assign them to a :class:`openmc.Plots` collection and export it to XML:: plots = openmc.Plots([plot1, plot2, plot3]) plots.export_to_xml() @@ -97,13 +97,11 @@ Voxel Plots .. image:: ../_images/3dba.png :width: 200px -The :class:`openmc.Plot` class can also be told to generate a 3D voxel plot -instead of a 2D slice plot. Simply change the :attr:`Plot.type` attribute to -'voxel'. In this case, the :attr:`Plot.width` and :attr:`Plot.pixels` attributes -should be three items long, e.g.:: +The :class:`openmc.VoxelPlot` class enables the generation of a 3D voxel plot +instead of a 2D slice plot. In this case, the :attr:`VoxelPlot.width` and +:attr:`VoxelPlot.pixels` attributes should be three items long, e.g.:: - vox_plot = openmc.Plot() - vox_plot.type = 'voxel' + vox_plot = openmc.VoxelPlot() vox_plot.width = (100., 100., 50.) vox_plot.pixels = (400, 400, 200) diff --git a/docs/source/usersguide/random_ray.rst b/docs/source/usersguide/random_ray.rst index 881498a0a..382381a9e 100644 --- a/docs/source/usersguide/random_ray.rst +++ b/docs/source/usersguide/random_ray.rst @@ -1131,11 +1131,10 @@ given below: tallies.export_to_xml() # Create voxel plot - plot = openmc.Plot() + plot = openmc.VoxelPlot() plot.origin = [0, 0, 0] plot.width = [2*pitch, 2*pitch, 1] plot.pixels = [1000, 1000, 1] - plot.type = 'voxel' # Instantiate a Plots collection and export to XML plots = openmc.Plots([plot]) @@ -1215,11 +1214,10 @@ given below: tallies.export_to_xml() # Create voxel plot - plot = openmc.Plot() + plot = openmc.VoxelPlot() plot.origin = [0, 0, 0] plot.width = [2*pitch, 2*pitch, 1] plot.pixels = [1000, 1000, 1] - plot.type = 'voxel' # Instantiate a Plots collection and export to XML plots = openmc.Plots([plot]) diff --git a/examples/lattice/hexagonal/build_xml.py b/examples/lattice/hexagonal/build_xml.py index 9485d0aa4..2624e52b4 100644 --- a/examples/lattice/hexagonal/build_xml.py +++ b/examples/lattice/hexagonal/build_xml.py @@ -128,14 +128,14 @@ settings_file.export_to_xml() # Exporting to OpenMC plots.xml file ############################################################################### -plot_xy = openmc.Plot(plot_id=1) +plot_xy = openmc.SlicePlot(plot_id=1) plot_xy.filename = 'plot_xy' plot_xy.origin = [0, 0, 0] plot_xy.width = [6, 6] plot_xy.pixels = [400, 400] plot_xy.color_by = 'material' -plot_yz = openmc.Plot(plot_id=2) +plot_yz = openmc.SlicePlot(plot_id=2) plot_yz.filename = 'plot_yz' plot_yz.basis = 'yz' plot_yz.origin = [0, 0, 0] diff --git a/examples/lattice/nested/build_xml.py b/examples/lattice/nested/build_xml.py index 2db23a46b..a1d9c092d 100644 --- a/examples/lattice/nested/build_xml.py +++ b/examples/lattice/nested/build_xml.py @@ -135,7 +135,7 @@ settings_file.export_to_xml() # Exporting to OpenMC plots.xml file ############################################################################### -plot = openmc.Plot(plot_id=1) +plot = openmc.SlicePlot(plot_id=1) plot.origin = [0, 0, 0] plot.width = [4, 4] plot.pixels = [400, 400] diff --git a/examples/lattice/simple/build_xml.py b/examples/lattice/simple/build_xml.py index 56c466121..44531edd8 100644 --- a/examples/lattice/simple/build_xml.py +++ b/examples/lattice/simple/build_xml.py @@ -128,7 +128,7 @@ settings_file.export_to_xml() # Exporting to OpenMC plots.xml file ############################################################################### -plot = openmc.Plot(plot_id=1) +plot = openmc.SlicePlot(plot_id=1) plot.origin = [0, 0, 0] plot.width = [4, 4] plot.pixels = [400, 400] diff --git a/examples/pincell_random_ray/build_xml.py b/examples/pincell_random_ray/build_xml.py index b3dd8020a..5ff4c0082 100644 --- a/examples/pincell_random_ray/build_xml.py +++ b/examples/pincell_random_ray/build_xml.py @@ -192,11 +192,10 @@ tallies.export_to_xml() # Exporting to OpenMC plots.xml file ############################################################################### -plot = openmc.Plot() +plot = openmc.VoxelPlot() plot.origin = [0, 0, 0] plot.width = [pitch, pitch, pitch] plot.pixels = [1000, 1000, 1] -plot.type = 'voxel' # Instantiate a Plots collection and export to XML plots = openmc.Plots([plot]) diff --git a/openmc/examples.py b/openmc/examples.py index 5578d513e..01dd9d01f 100644 --- a/openmc/examples.py +++ b/openmc/examples.py @@ -83,7 +83,7 @@ def pwr_pin_cell() -> openmc.Model: constraints={'fissionable': True} ) - plot = openmc.Plot.from_geometry(model.geometry) + plot = openmc.SlicePlot.from_geometry(model.geometry) plot.pixels = (300, 300) plot.color_by = 'material' model.plots.append(plot) @@ -429,7 +429,7 @@ def pwr_core() -> openmc.Model: model.settings.source = openmc.IndependentSource(space=openmc.stats.Box( [-160, -160, -183], [160, 160, 183])) - plot = openmc.Plot() + plot = openmc.SlicePlot() plot.origin = (125, 125, 0) plot.width = (250, 250) plot.pixels = (3000, 3000) @@ -544,7 +544,7 @@ def pwr_assembly() -> openmc.Model: constraints={'fissionable': True} ) - plot = openmc.Plot() + plot = openmc.SlicePlot() plot.origin = (0.0, 0.0, 0) plot.width = (21.42, 21.42) plot.pixels = (300, 300) diff --git a/openmc/executor.py b/openmc/executor.py index aacc48b3f..9cd299345 100644 --- a/openmc/executor.py +++ b/openmc/executor.py @@ -164,7 +164,7 @@ def plot_inline(plots, openmc_exec='openmc', cwd='.', path_input=None): Parameters ---------- - plots : Iterable of openmc.Plot + plots : Iterable of openmc.PlotBase Plots to display openmc_exec : str Path to OpenMC executable diff --git a/openmc/model/model.py b/openmc/model/model.py index 538c64ff3..e2ac57eba 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1170,7 +1170,7 @@ class Model: self.settings.plot_seed = seed # Create plot object matching passed arguments - plot = openmc.Plot() + plot = openmc.SlicePlot() plot.origin = origin plot.width = width plot.pixels = pixels diff --git a/openmc/plots.py b/openmc/plots.py index a0bde3f00..cb722abc6 100644 --- a/openmc/plots.py +++ b/openmc/plots.py @@ -2,6 +2,7 @@ from collections.abc import Iterable, Mapping from numbers import Integral, Real from pathlib import Path from textwrap import dedent +import warnings import h5py import lxml.etree as ET @@ -626,14 +627,15 @@ class PlotBase(IDManagerMixin): return element -class Plot(PlotBase): - """Definition of a finite region of space to be plotted. +class SlicePlot(PlotBase): + """Definition of a 2D slice plot of the geometry. - OpenMC is capable of generating two-dimensional slice plots, or - three-dimensional voxel or projection plots. Colors that are used in plots can be given as - RGB tuples, e.g. (255, 255, 255) would be white, or by a string indicating a + Colors that are used in plots can be given as RGB tuples, e.g. + (255, 255, 255) would be white, or by a string indicating a valid `SVG color `_. + .. versionadded:: 0.15.4 + Parameters ---------- plot_id : int @@ -648,7 +650,7 @@ class Plot(PlotBase): name : str Name of the plot pixels : Iterable of int - Number of pixels to use in each direction + Number of pixels to use in each direction (2 values) filename : str Path to write the plot to color_by : {'cell', 'material'} @@ -671,11 +673,9 @@ class Plot(PlotBase): level : int Universe depth to plot at width : Iterable of float - Width of the plot in each basis direction + Width of the plot in each basis direction (2 values) origin : tuple or list of ndarray - Origin (center) of the plot - type : {'slice', 'voxel'} - The type of the plot + Origin (center) of the plot (3 values) basis : {'xy', 'xz', 'yz'} The basis directions for the plot meshlines : dict @@ -688,10 +688,37 @@ class Plot(PlotBase): super().__init__(plot_id, name) self._width = [4.0, 4.0] self._origin = [0., 0., 0.] - self._type = 'slice' self._basis = 'xy' self._meshlines = None + @property + def type(self): + warnings.warn( + "The 'type' attribute is deprecated and will be removed in a future version. " + "This is a SlicePlot instance.", + FutureWarning, stacklevel=2 + ) + return 'slice' + + @type.setter + def type(self, value): + raise TypeError( + "Setting plot.type is no longer supported. " + "Use openmc.SlicePlot() for 2D slice plots or openmc.VoxelPlot() for 3D voxel plots." + ) + + @property + def pixels(self): + return self._pixels + + @pixels.setter + def pixels(self, pixels): + cv.check_type('plot pixels', pixels, Iterable, Integral) + cv.check_length('plot pixels', pixels, 2, 2) + for dim in pixels: + cv.check_greater_than('plot pixels', dim, 0) + self._pixels = pixels + @property def width(self): return self._width @@ -699,7 +726,7 @@ class Plot(PlotBase): @width.setter def width(self, width): cv.check_type('plot width', width, Iterable, Real) - cv.check_length('plot width', width, 2, 3) + cv.check_length('plot width', width, 2, 2) self._width = width @property @@ -712,15 +739,6 @@ class Plot(PlotBase): cv.check_length('plot origin', origin, 3) self._origin = origin - @property - def type(self): - return self._type - - @type.setter - def type(self, plottype): - cv.check_value('plot type', plottype, ['slice', 'voxel']) - self._type = plottype - @property def basis(self): return self._basis @@ -763,11 +781,10 @@ class Plot(PlotBase): self._meshlines = meshlines def __repr__(self): - string = 'Plot\n' + string = 'SlicePlot\n' string += '{: <16}=\t{}\n'.format('\tID', self._id) string += '{: <16}=\t{}\n'.format('\tName', self._name) string += '{: <16}=\t{}\n'.format('\tFilename', self._filename) - string += '{: <16}=\t{}\n'.format('\tType', self._type) string += '{: <16}=\t{}\n'.format('\tBasis', self._basis) string += '{: <16}=\t{}\n'.format('\tWidth', self._width) string += '{: <16}=\t{}\n'.format('\tOrigin', self._origin) @@ -883,7 +900,7 @@ class Plot(PlotBase): self._colors[domain] = (r, g, b) def to_xml_element(self): - """Return XML representation of the slice/voxel plot + """Return XML representation of the slice plot Returns ------- @@ -893,10 +910,8 @@ class Plot(PlotBase): """ element = super().to_xml_element() - element.set("type", self._type) - - if self._type == 'slice': - element.set("basis", self._basis) + element.set("type", "slice") + element.set("basis", self._basis) subelement = ET.SubElement(element, "origin") subelement.text = ' '.join(map(str, self._origin)) @@ -942,8 +957,8 @@ class Plot(PlotBase): Returns ------- - openmc.Plot - Plot object + openmc.SlicePlot + SlicePlot object """ plot_id = int(get_text(elem, "id")) @@ -952,9 +967,7 @@ class Plot(PlotBase): if "filename" in elem.keys(): plot.filename = get_text(elem, "filename") plot.color_by = get_text(elem, "color_by") - plot.type = get_text(elem, "type") - if plot.type == 'slice': - plot.basis = get_text(elem, "basis") + plot.basis = get_text(elem, "basis") plot.origin = tuple(get_elem_list(elem, "origin", float)) plot.width = tuple(get_elem_list(elem, "width", float)) @@ -1036,9 +1049,215 @@ class Plot(PlotBase): # Return produced image return _get_plot_image(self, cwd) + + +class VoxelPlot(PlotBase): + """Definition of a 3D voxel plot of the geometry. + + Colors that are used in plots can be given as RGB tuples, e.g. + (255, 255, 255) would be white, or by a string indicating a + valid `SVG color `_. + + .. versionadded:: 0.15.1 + + Parameters + ---------- + plot_id : int + Unique identifier for the plot + name : str + Name of the plot + + Attributes + ---------- + id : int + Unique identifier + name : str + Name of the plot + pixels : Iterable of int + Number of pixels to use in each direction (3 values) + filename : str + Path to write the plot to + color_by : {'cell', 'material'} + Indicate whether the plot should be colored by cell or by material + background : Iterable of int or str + Color of the background + mask_components : Iterable of openmc.Cell or openmc.Material or int + The cells or materials (or corresponding IDs) to mask + mask_background : Iterable of int or str + Color to apply to all cells/materials listed in mask_components + show_overlaps : bool + Indicate whether or not overlapping regions are shown + overlap_color : Iterable of int or str + Color to apply to overlapping regions + colors : dict + Dictionary indicating that certain cells/materials should be + displayed with a particular color. The keys can be of type + :class:`~openmc.Cell`, :class:`~openmc.Material`, or int (ID for a + cell/material). + level : int + Universe depth to plot at + width : Iterable of float + Width of the plot in each dimension (3 values) + origin : tuple or list of ndarray + Origin (center) of the plot (3 values) + + """ + + def __init__(self, plot_id=None, name=''): + super().__init__(plot_id, name) + self._width = [4.0, 4.0, 4.0] + self._origin = [0., 0., 0.] + self._pixels = [400, 400, 400] + + @property + def pixels(self): + return self._pixels + + @pixels.setter + def pixels(self, pixels): + cv.check_type('plot pixels', pixels, Iterable, Integral) + cv.check_length('plot pixels', pixels, 3, 3) + for dim in pixels: + cv.check_greater_than('plot pixels', dim, 0) + self._pixels = pixels + + @property + def width(self): + return self._width + + @width.setter + def width(self, width): + cv.check_type('plot width', width, Iterable, Real) + cv.check_length('plot width', width, 3, 3) + self._width = width + + @property + def origin(self): + return self._origin + + @origin.setter + def origin(self, origin): + cv.check_type('plot origin', origin, Iterable, Real) + cv.check_length('plot origin', origin, 3) + self._origin = origin + + def __repr__(self): + string = 'VoxelPlot\n' + string += '{: <16}=\t{}\n'.format('\tID', self._id) + string += '{: <16}=\t{}\n'.format('\tName', self._name) + string += '{: <16}=\t{}\n'.format('\tFilename', self._filename) + string += '{: <16}=\t{}\n'.format('\tWidth', self._width) + string += '{: <16}=\t{}\n'.format('\tOrigin', self._origin) + string += '{: <16}=\t{}\n'.format('\tPixels', self._pixels) + string += '{: <16}=\t{}\n'.format('\tColor by', self._color_by) + string += '{: <16}=\t{}\n'.format('\tBackground', self._background) + string += '{: <16}=\t{}\n'.format('\tMask components', + self._mask_components) + string += '{: <16}=\t{}\n'.format('\tMask background', + self._mask_background) + string += '{: <16}=\t{}\n'.format('\tOverlap Color', + self._overlap_color) + string += '{: <16}=\t{}\n'.format('\tColors', self._colors) + string += '{: <16}=\t{}\n'.format('\tLevel', self._level) + return string + + def to_xml_element(self): + """Return XML representation of the voxel plot + + Returns + ------- + element : lxml.etree._Element + XML element containing plot data + + """ + + element = super().to_xml_element() + element.set("type", "voxel") + + subelement = ET.SubElement(element, "origin") + subelement.text = ' '.join(map(str, self._origin)) + + subelement = ET.SubElement(element, "width") + subelement.text = ' '.join(map(str, self._width)) + + if self._colors: + self._colors_to_xml(element) + + if self._show_overlaps: + subelement = ET.SubElement(element, "show_overlaps") + subelement.text = "true" + + if self._overlap_color is not None: + color = self._overlap_color + if isinstance(color, str): + color = _SVG_COLORS[color.lower()] + subelement = ET.SubElement(element, "overlap_color") + subelement.text = ' '.join(str(x) for x in color) + + return element + + @classmethod + def from_xml_element(cls, elem): + """Generate plot object from an XML element + + Parameters + ---------- + elem : lxml.etree._Element + XML element + + Returns + ------- + openmc.VoxelPlot + VoxelPlot object + + """ + plot_id = int(get_text(elem, "id")) + name = get_text(elem, 'name', '') + plot = cls(plot_id, name) + if "filename" in elem.keys(): + plot.filename = get_text(elem, "filename") + plot.color_by = get_text(elem, "color_by") + + plot.origin = tuple(get_elem_list(elem, "origin", float)) + plot.width = tuple(get_elem_list(elem, "width", float)) + plot.pixels = tuple(get_elem_list(elem, "pixels")) + background = get_elem_list(elem, "background") + if background is not None: + plot._background = tuple(background) + + # Set plot colors + colors = {} + for color_elem in elem.findall("color"): + uid = int(get_text(color_elem, "id")) + colors[uid] = tuple(get_elem_list(color_elem, "rgb", int)) + plot.colors = colors + + # Set masking information + mask_elem = elem.find("mask") + if mask_elem is not None: + plot.mask_components = get_elem_list(mask_elem, "components", int) + background = get_elem_list(mask_elem, "background", int) + if background is not None: + plot.mask_background = tuple(background) + + # show overlaps + overlap = get_text(elem, "show_overlaps") + if overlap is not None: + plot.show_overlaps = (overlap in ('true', '1')) + overlap_color = get_elem_list(elem, "overlap_color", int) + if overlap_color is not None: + plot.overlap_color = tuple(overlap_color) + + # Set universe level + level = get_text(elem, "level") + if level is not None: + plot.level = int(level) + + return plot + def to_vtk(self, output: PathLike | None = None, openmc_exec: str = 'openmc', cwd: str = '.'): - """Render plot as an voxel image + """Render plot as a voxel image This method runs OpenMC in plotting mode to produce a .vti file. @@ -1059,10 +1278,6 @@ class Plot(PlotBase): Path of the .vti file produced """ - if self.type != 'voxel': - raise ValueError( - 'Generating a VTK file only works for voxel plots') - # Create plots.xml Plots([self]).export_to_xml(cwd) @@ -1082,6 +1297,20 @@ class Plot(PlotBase): return voxel_to_vtk(h5_voxel_file, output) +def Plot(plot_id=None, name=''): + """Legacy Plot class for backward compatibility. + + .. deprecated:: 0.15.4 + Use :class:`SlicePlot` for 2D slice plots or :class:`VoxelPlot` for 3D voxel plots. + + """ + warnings.warn( + "The Plot class is deprecated. Use SlicePlot for 2D slice plots " + "or VoxelPlot for 3D voxel plots.", FutureWarning + ) + return SlicePlot(plot_id, name) + + class RayTracePlot(PlotBase): """Definition of a camera's view of OpenMC geometry @@ -1737,16 +1966,16 @@ class SolidRayTracePlot(RayTracePlot): class Plots(cv.CheckedList): - """Collection of Plots used for an OpenMC simulation. + """Collection of plots used for an OpenMC simulation. This class corresponds directly to the plots.xml input file. It can be thought of as a normal Python list where each member is inherits from :class:`PlotBase`. It behaves like a list as the following example demonstrates: - >>> xz_plot = openmc.Plot() - >>> big_plot = openmc.Plot() - >>> small_plot = openmc.Plot() + >>> xz_plot = openmc.SlicePlot() + >>> big_plot = openmc.VoxelPlot() + >>> small_plot = openmc.SlicePlot() >>> p = openmc.Plots((xz_plot, big_plot)) >>> p.append(small_plot) >>> small_plot = p.pop() @@ -1782,7 +2011,7 @@ class Plots(cv.CheckedList): ---------- index : int Index in list - plot : openmc.Plot + plot : openmc.PlotBase Plot to insert """ @@ -1903,8 +2132,13 @@ class Plots(cv.CheckedList): plots.append(WireframeRayTracePlot.from_xml_element(e)) elif plot_type == 'solid_raytrace': plots.append(SolidRayTracePlot.from_xml_element(e)) - elif plot_type in ('slice', 'voxel'): - plots.append(Plot.from_xml_element(e)) + elif plot_type == 'slice': + plots.append(SlicePlot.from_xml_element(e)) + elif plot_type == 'voxel': + plots.append(VoxelPlot.from_xml_element(e)) + elif plot_type is None: + # For backward compatibility, assume slice if no type specified + plots.append(SlicePlot.from_xml_element(e)) else: raise ValueError("Unknown plot type: {}".format(plot_type)) return plots diff --git a/src/mcpl_interface.cpp b/src/mcpl_interface.cpp index 129407301..256f3343f 100644 --- a/src/mcpl_interface.cpp +++ b/src/mcpl_interface.cpp @@ -63,7 +63,7 @@ using mcpl_read_fpt = const mcpl_particle_repr_t* (*)(mcpl_file_t* file_handle); using mcpl_close_file_fpt = void (*)(mcpl_file_t* file_handle); using mcpl_hdr_add_data_fpt = void (*)(mcpl_outfile_t* file_handle, - const char* key, int32_t ldata, const char* data); + const char* key, uint32_t datalength, const char* data); using mcpl_create_outfile_fpt = mcpl_outfile_t* (*)(const char* filename); using mcpl_hdr_set_srcname_fpt = void (*)( mcpl_outfile_t* outfile_handle, const char* srcname); @@ -150,13 +150,20 @@ struct McplApi { load_symbol_platform("mcpl_create_outfile")); hdr_set_srcname = reinterpret_cast( load_symbol_platform("mcpl_hdr_set_srcname")); - hdr_add_data = reinterpret_cast( - load_symbol_platform("mcpl_hdr_add_data")); add_particle = reinterpret_cast( load_symbol_platform("mcpl_add_particle")); close_outfile = reinterpret_cast( load_symbol_platform("mcpl_close_outfile")); + // Try to load mcpl_hdr_add_data (available in MCPL >= 2.1.0) + // Set to nullptr if not available for graceful fallback + try { + hdr_add_data = reinterpret_cast( + load_symbol_platform("mcpl_hdr_add_data")); + } catch (const std::runtime_error&) { + hdr_add_data = nullptr; + } + // Try to load mcpl_hdr_add_stat_sum (available in MCPL >= 2.1.0) // Set to nullptr if not available for graceful fallback try { diff --git a/tests/regression_tests/distribmat/test.py b/tests/regression_tests/distribmat/test.py index 02f7e773e..dd09eec36 100644 --- a/tests/regression_tests/distribmat/test.py +++ b/tests/regression_tests/distribmat/test.py @@ -73,7 +73,7 @@ class DistribmatTestHarness(PyAPITestHarness): # Plots #################### - plot1 = openmc.Plot(plot_id=1) + plot1 = openmc.SlicePlot(plot_id=1) plot1.basis = 'xy' plot1.color_by = 'cell' plot1.filename = 'cellplot' @@ -81,7 +81,7 @@ class DistribmatTestHarness(PyAPITestHarness): plot1.width = (7, 7) plot1.pixels = (400, 400) - plot2 = openmc.Plot(plot_id=2) + plot2 = openmc.SlicePlot(plot_id=2) plot2.basis = 'xy' plot2.color_by = 'material' plot2.filename = 'matplot' diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index f4f94a47c..9b28ff1c4 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -73,13 +73,13 @@ def pin_model_attributes(): tal.scores = ['flux', 'fission'] tals.append(tal) - plot1 = openmc.Plot(plot_id=1) + plot1 = openmc.SlicePlot(plot_id=1) plot1.origin = (0., 0., 0.) plot1.width = (pitch, pitch) plot1.pixels = (300, 300) plot1.color_by = 'material' plot1.filename = 'test' - plot2 = openmc.Plot(plot_id=2) + plot2 = openmc.SlicePlot(plot_id=2) plot2.origin = (0., 0., 0.) plot2.width = (pitch, pitch) plot2.pixels = (300, 300) @@ -911,7 +911,7 @@ def test_setter_from_list(): model = openmc.Model(tallies=[tally]) assert isinstance(model.tallies, openmc.Tallies) - plot = openmc.Plot() + plot = openmc.SlicePlot() model = openmc.Model(plots=[plot]) assert isinstance(model.plots, openmc.Plots) diff --git a/tests/unit_tests/test_plots.py b/tests/unit_tests/test_plots.py index fad574ee6..98a93e44b 100644 --- a/tests/unit_tests/test_plots.py +++ b/tests/unit_tests/test_plots.py @@ -9,12 +9,11 @@ from openmc.plots import _SVG_COLORS @pytest.fixture(scope='module') def myplot(): - plot = openmc.Plot(name='myplot') + plot = openmc.SlicePlot(name='myplot') plot.width = (100., 100.) plot.origin = (2., 3., -10.) plot.pixels = (500, 500) plot.filename = './not-a-dir/myplot' - plot.type = 'slice' plot.basis = 'yz' plot.background = 'black' plot.background = (0, 0, 0) @@ -80,8 +79,7 @@ def test_voxel_plot(run_in_tmpdir): geometry.export_to_xml() materials = openmc.Materials() materials.export_to_xml() - vox_plot = openmc.Plot() - vox_plot.type = 'voxel' + vox_plot = openmc.VoxelPlot() vox_plot.id = 12 vox_plot.width = (1500., 1500., 1500.) vox_plot.pixels = (200, 200, 200) @@ -97,8 +95,9 @@ def test_voxel_plot(run_in_tmpdir): assert Path('h5_voxel_plot.h5').is_file() assert Path('another_test_voxel_plot.vti').is_file() - slice_plot = openmc.Plot() - with pytest.raises(ValueError): + # SlicePlot should not have to_vtk method + slice_plot = openmc.SlicePlot() + with pytest.raises(AttributeError): slice_plot.to_vtk('shimmy.vti') @@ -153,14 +152,14 @@ def test_from_geometry(): geom = openmc.Geometry(univ) for basis in ('xy', 'yz', 'xz'): - plot = openmc.Plot.from_geometry(geom, basis) + plot = openmc.SlicePlot.from_geometry(geom, basis) assert plot.origin == pytest.approx((0., 0., 0.)) assert plot.width == pytest.approx((width, width)) assert plot.basis == basis def test_highlight_domains(): - plot = openmc.Plot() + plot = openmc.SlicePlot() plot.color_by = 'material' plots = openmc.Plots([plot]) @@ -179,8 +178,8 @@ def test_xml_element(myplot): assert elem.find('pixels') is not None assert elem.find('background').text == '0 0 0' - newplot = openmc.Plot.from_xml_element(elem) - attributes = ('id', 'color_by', 'filename', 'type', 'basis', 'level', + newplot = openmc.SlicePlot.from_xml_element(elem) + attributes = ('id', 'color_by', 'filename', 'basis', 'level', 'meshlines', 'show_overlaps', 'origin', 'width', 'pixels', 'background', 'mask_background') for attr in attributes: @@ -200,11 +199,11 @@ def test_to_xml_element_proj(myprojectionplot): def test_plots(run_in_tmpdir): - p1 = openmc.Plot(name='plot1') + p1 = openmc.SlicePlot(name='plot1') p1.origin = (5., 5., 5.) p1.colors = {10: (255, 100, 0)} p1.mask_components = [2, 4, 6] - p2 = openmc.Plot(name='plot2') + p2 = openmc.SlicePlot(name='plot2') p2.origin = (-3., -3., -3.) plots = openmc.Plots([p1, p2]) assert len(plots) == 2 @@ -213,7 +212,7 @@ def test_plots(run_in_tmpdir): plots = openmc.Plots([p1, p2, p3]) assert len(plots) == 3 - p4 = openmc.Plot(name='plot4') + p4 = openmc.VoxelPlot(name='plot4') plots.append(p4) assert len(plots) == 4 @@ -230,8 +229,7 @@ def test_plots(run_in_tmpdir): def test_voxel_plot_roundtrip(): # Define a voxel plot and create XML element - plot = openmc.Plot(name='my voxel plot') - plot.type = 'voxel' + plot = openmc.VoxelPlot(name='my voxel plot') plot.filename = 'voxel1' plot.pixels = (50, 50, 50) plot.origin = (0., 0., 0.) @@ -243,7 +241,6 @@ def test_voxel_plot_roundtrip(): new_plot = plot.from_xml_element(elem) assert new_plot.name == plot.name assert new_plot.filename == plot.filename - assert new_plot.type == plot.type assert new_plot.pixels == plot.pixels assert new_plot.origin == plot.origin assert new_plot.width == plot.width @@ -288,10 +285,9 @@ def test_phong_plot_roundtrip(): def test_plot_directory(run_in_tmpdir): pwr_pin = openmc.examples.pwr_pin_cell() - # create a standard plot, expected to work - plot = openmc.Plot() + # create a standard slice plot, expected to work + plot = openmc.SlicePlot() plot.filename = 'plot_1' - plot.type = 'slice' plot.pixels = (10, 10) plot.color_by = 'material' plot.width = (100., 100.) diff --git a/tests/unit_tests/test_slice_voxel_plots.py b/tests/unit_tests/test_slice_voxel_plots.py new file mode 100644 index 000000000..48ca31b7a --- /dev/null +++ b/tests/unit_tests/test_slice_voxel_plots.py @@ -0,0 +1,273 @@ +"""Tests for SlicePlot and VoxelPlot classes + +This module tests the functionality of the new SlicePlot and VoxelPlot +classes that replace the legacy Plot class. +""" +import warnings + +import pytest +import openmc + + +def test_slice_plot_initialization(): + """Test SlicePlot initialization with defaults""" + plot = openmc.SlicePlot() + assert plot.width == [4.0, 4.0] + assert plot.pixels == [400, 400] + assert plot.basis == 'xy' + assert plot.origin == [0., 0., 0.] + + +def test_slice_plot_width_validation(): + """Test that SlicePlot only accepts 2 values for width""" + plot = openmc.SlicePlot() + + # Should accept 2 values + plot.width = [10.0, 20.0] + assert plot.width == [10.0, 20.0] + + # Should reject 1 value + with pytest.raises(ValueError, match='must be of length "2"'): + plot.width = [10.0] + + # Should reject 3 values + with pytest.raises(ValueError, match='must be of length "2"'): + plot.width = [10.0, 20.0, 30.0] + + +def test_slice_plot_pixels_validation(): + """Test that SlicePlot only accepts 2 values for pixels""" + plot = openmc.SlicePlot() + + # Should accept 2 values + plot.pixels = [100, 200] + assert plot.pixels == [100, 200] + + # Should reject 1 value + with pytest.raises(ValueError, match='must be of length "2"'): + plot.pixels = [100] + + # Should reject 3 values + with pytest.raises(ValueError, match='must be of length "2"'): + plot.pixels = [100, 200, 300] + + +def test_slice_plot_basis(): + """Test that SlicePlot has basis attribute""" + plot = openmc.SlicePlot() + + # Test all valid basis values + for basis in ['xy', 'xz', 'yz']: + plot.basis = basis + assert plot.basis == basis + + # Test invalid basis + with pytest.raises(ValueError): + plot.basis = 'invalid' + + +def test_slice_plot_meshlines(): + """Test that SlicePlot has meshlines attribute""" + plot = openmc.SlicePlot() + + meshlines = { + 'type': 'tally', + 'id': 1, + 'linewidth': 2, + 'color': (255, 0, 0) + } + plot.meshlines = meshlines + assert plot.meshlines == meshlines + + +def test_slice_plot_xml_roundtrip(): + """Test SlicePlot XML serialization and deserialization""" + plot = openmc.SlicePlot(name='test_slice') + plot.width = [15.0, 25.0] + plot.pixels = [150, 250] + plot.basis = 'xz' + plot.origin = [1.0, 2.0, 3.0] + plot.color_by = 'material' + plot.filename = 'test_plot' + + # Convert to XML and back + elem = plot.to_xml_element() + new_plot = openmc.SlicePlot.from_xml_element(elem) + + # Check all attributes preserved + assert new_plot.name == plot.name + assert new_plot.width == pytest.approx(plot.width) + assert new_plot.pixels == tuple(plot.pixels) + assert new_plot.basis == plot.basis + assert new_plot.origin == pytest.approx(plot.origin) + assert new_plot.color_by == plot.color_by + assert new_plot.filename == plot.filename + + +def test_slice_plot_from_geometry(): + """Test creating SlicePlot from geometry""" + # Create simple geometry + s = openmc.Sphere(r=10.0, boundary_type='vacuum') + c = openmc.Cell(region=-s) + univ = openmc.Universe(cells=[c]) + geom = openmc.Geometry(univ) + + # Test all basis options + for basis in ['xy', 'xz', 'yz']: + plot = openmc.SlicePlot.from_geometry(geom, basis=basis) + assert plot.basis == basis + assert plot.width == pytest.approx([20.0, 20.0]) + assert plot.origin == pytest.approx([0.0, 0.0, 0.0]) + + +def test_voxel_plot_initialization(): + """Test VoxelPlot initialization with defaults""" + plot = openmc.VoxelPlot() + assert plot.width == [4.0, 4.0, 4.0] + assert plot.pixels == [400, 400, 400] + assert plot.origin == [0., 0., 0.] + + +def test_voxel_plot_width_validation(): + """Test that VoxelPlot only accepts 3 values for width""" + plot = openmc.VoxelPlot() + + # Should accept 3 values + plot.width = [10.0, 20.0, 30.0] + assert plot.width == [10.0, 20.0, 30.0] + + # Should reject 2 values + with pytest.raises(ValueError, match='must be of length "3"'): + plot.width = [10.0, 20.0] + + # Should reject 1 value + with pytest.raises(ValueError, match='must be of length "3"'): + plot.width = [10.0] + + +def test_voxel_plot_pixels_validation(): + """Test that VoxelPlot only accepts 3 values for pixels""" + plot = openmc.VoxelPlot() + + # Should accept 3 values + plot.pixels = [100, 200, 300] + assert plot.pixels == [100, 200, 300] + + # Should reject 2 values + with pytest.raises(ValueError, match='must be of length "3"'): + plot.pixels = [100, 200] + + # Should reject 1 value + with pytest.raises(ValueError, match='must be of length "3"'): + plot.pixels = [100] + + +def test_voxel_plot_xml_roundtrip(): + """Test VoxelPlot XML serialization and deserialization""" + plot = openmc.VoxelPlot(name='test_voxel') + plot.width = [10.0, 20.0, 30.0] + plot.pixels = [100, 200, 300] + plot.origin = [1.0, 2.0, 3.0] + plot.color_by = 'cell' + plot.filename = 'voxel_plot' + + # Convert to XML and back + elem = plot.to_xml_element() + new_plot = openmc.VoxelPlot.from_xml_element(elem) + + # Check all attributes preserved + assert new_plot.name == plot.name + assert new_plot.width == pytest.approx(plot.width) + assert new_plot.pixels == tuple(plot.pixels) + assert new_plot.origin == pytest.approx(plot.origin) + assert new_plot.color_by == plot.color_by + assert new_plot.filename == plot.filename + + +def test_plot_deprecation_warning(): + """Test that Plot class raises deprecation warning""" + with warnings.catch_warnings(record=True) as w: + warnings.simplefilter("always") + openmc.Plot() + + assert len(w) == 1 + assert issubclass(w[0].category, FutureWarning) + assert "deprecated" in str(w[0].message).lower() + + +def test_plot_returns_slice_plot(): + """Test that Plot() returns a SlicePlot instance""" + with warnings.catch_warnings(): + warnings.simplefilter("ignore") + plot = openmc.Plot() + + # Should be an actual SlicePlot instance + assert isinstance(plot, openmc.SlicePlot) + + +def test_plot_type_setter_raises_error(): + """Test that setting plot.type raises a helpful error""" + with warnings.catch_warnings(): + warnings.simplefilter("ignore") + plot = openmc.Plot() + + with pytest.raises(TypeError, match="no longer supported"): + plot.type = 'voxel' + + with pytest.raises(TypeError, match="no longer supported"): + plot.type = 'slice' + + +def test_plot_type_getter_warns(): + """Test that getting plot.type raises a deprecation warning""" + with warnings.catch_warnings(): + warnings.simplefilter("ignore") + plot = openmc.Plot() + + with warnings.catch_warnings(record=True) as w: + warnings.simplefilter("always") + plot_type = plot.type + + assert plot_type == 'slice' + assert len(w) == 1 + assert issubclass(w[0].category, FutureWarning) + assert "deprecated" in str(w[0].message).lower() + + +def test_plots_collection_mixed_types(): + """Test Plots collection with different plot types""" + slice_plot = openmc.SlicePlot(name='slice') + voxel_plot = openmc.VoxelPlot(name='voxel') + wireframe_plot = openmc.WireframeRayTracePlot(name='wireframe') + + plots = openmc.Plots([slice_plot, voxel_plot, wireframe_plot]) + + assert len(plots) == 3 + assert isinstance(plots[0], openmc.SlicePlot) + assert isinstance(plots[1], openmc.VoxelPlot) + assert isinstance(plots[2], openmc.WireframeRayTracePlot) + + +def test_plots_collection_xml_roundtrip(run_in_tmpdir): + """Test XML export and import with new plot types""" + s1 = openmc.SlicePlot(name='slice1') + s1.width = [10.0, 20.0] + s1.basis = 'xz' + + v1 = openmc.VoxelPlot(name='voxel1') + v1.width = [10.0, 20.0, 30.0] + + plots = openmc.Plots([s1, v1]) + plots.export_to_xml() + + # Read back + new_plots = openmc.Plots.from_xml() + + assert len(new_plots) == 2 + assert isinstance(new_plots[0], openmc.SlicePlot) + assert isinstance(new_plots[1], openmc.VoxelPlot) + assert new_plots[0].name == 'slice1' + assert new_plots[1].name == 'voxel1' + assert new_plots[0].basis == 'xz' + assert new_plots[0].width == pytest.approx([10.0, 20.0]) + assert new_plots[1].width == pytest.approx([10.0, 20.0, 30.0]) From f70febb05f5fc32925d08707db48ff2c33dfe493 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Sat, 6 Dec 2025 15:54:30 -0600 Subject: [PATCH 170/373] Update CITATION.cff file (#3671) --- CITATION.cff | 36 +++++++++++++++++++++++++++++++++++- 1 file changed, 35 insertions(+), 1 deletion(-) diff --git a/CITATION.cff b/CITATION.cff index 19b4213a1..ab27d89b8 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -1,9 +1,43 @@ +cff-version: 1.2.0 +message: "If you use this software, please cite it as below." +title: OpenMC +authors: +- family-names: Romano + given-names: Paul K. + orcid: "https://orcid.org/0000-0002-1147-045X" +- family-names: Shriwise + given-names: Patrick C. + orcid: "https://orcid.org/0000-0002-3979-7665" +- family-names: Shimwell + given-names: Jonathan + orcid: "https://orcid.org/0000-0001-6909-0946" +- family-names: Harper + given-names: Sterling +- family-names: Boyd + given-names: Will +- family-names: Nelson + given-names: Adam G. + orcid: "https://orcid.org/0000-0002-3614-0676" +- family-names: Tramm + given-names: John R. + orcid: "https://orcid.org/0000-0002-5397-4402" +- family-names: Ridley + given-names: Gavin + orcid: "https://orcid.org/0000-0003-1635-8042" +- family-names: Johnson + given-names: Andrew + orcid: "https://orcid.org/0000-0003-2125-8775" +- family-names: Peterson + given-names: Ethan E. + orcid: "https://orcid.org/0000-0002-5694-7194" +- family-names: Herman + given-names: Bryan R. preferred-citation: authors: - family-names: Romano given-names: Paul K. orcid: "https://orcid.org/0000-0002-1147-045X" - - final-names: Horelik + - family-names: Horelik given-names: Nicholas E. - family-names: Herman given-names: Bryan R. From 9b40ea008efb4ca48e51b5ab4569fb09c42c4380 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Mon, 8 Dec 2025 13:39:48 +0200 Subject: [PATCH 171/373] Read IFP settings only in source/eigenvalue run mode (#3673) --- src/settings.cpp | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/src/settings.cpp b/src/settings.cpp index 9dcf7c8db..d47e9b5e6 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -545,6 +545,20 @@ void read_settings_xml(pugi::xml_node root) } else if (rel_max_lost_particles <= 0.0 || rel_max_lost_particles >= 1.0) { fatal_error("Relative max lost particles must be between zero and one."); } + + // Check for user value for the number of generation of the Iterated Fission + // Probability (IFP) method + if (check_for_node(root, "ifp_n_generation")) { + ifp_n_generation = std::stoi(get_node_value(root, "ifp_n_generation")); + if (ifp_n_generation <= 0) { + fatal_error("'ifp_n_generation' must be greater than 0."); + } + // Avoid tallying 0 if IFP logs are not complete when active cycles start + if (ifp_n_generation > n_inactive) { + fatal_error("'ifp_n_generation' must be lower than or equal to the " + "number of inactive cycles."); + } + } } // Copy plotting random number seed if specified @@ -1130,20 +1144,6 @@ void read_settings_xml(pugi::xml_node root) temperature_range[1] = range.at(1); } - // Check for user value for the number of generation of the Iterated Fission - // Probability (IFP) method - if (check_for_node(root, "ifp_n_generation")) { - ifp_n_generation = std::stoi(get_node_value(root, "ifp_n_generation")); - if (ifp_n_generation <= 0) { - fatal_error("'ifp_n_generation' must be greater than 0."); - } - // Avoid tallying 0 if IFP logs are not complete when active cycles start - if (ifp_n_generation > n_inactive) { - fatal_error("'ifp_n_generation' must be lower than or equal to the " - "number of inactive cycles."); - } - } - // Check for tabular_legendre options if (check_for_node(root, "tabular_legendre")) { // Get pointer to tabular_legendre node From 8e06ed89986394ad46e6dccf7afc5157b6c9b870 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Mon, 8 Dec 2025 16:54:37 +0100 Subject: [PATCH 172/373] Allowing model.id_map to return overlap ID values (#3669) Co-authored-by: Paul Romano --- openmc/lib/plot.py | 12 +++--------- openmc/model/model.py | 6 ++++++ tests/unit_tests/test_model.py | 26 ++++++++++++++++++++++++++ 3 files changed, 35 insertions(+), 9 deletions(-) diff --git a/openmc/lib/plot.py b/openmc/lib/plot.py index f97348b20..68f61821c 100644 --- a/openmc/lib/plot.py +++ b/openmc/lib/plot.py @@ -52,7 +52,7 @@ class _PlotBase(Structure): C-Type Attributes ----------------- - origin : openmc.lib.plot._Position + origin_ : openmc.lib.plot._Position A position defining the origin of the plot. width_ : openmc.lib.plot._Position The width of the plot along the x, y, and z axes, respectively @@ -60,6 +60,8 @@ class _PlotBase(Structure): The axes basis of the plot view. pixels_ : c_size_t[3] The resolution of the plot in the horizontal and vertical dimensions + color_overlaps_ : c_bool + Whether to assign unique IDs (-3) to overlapping regions. level_ : c_int The universe level for the plot view @@ -187,14 +189,6 @@ class _PlotBase(Structure): def color_overlaps(self, color_overlaps): self.color_overlaps_ = color_overlaps - @property - def color_overlaps(self): - return self.color_overlaps_ - - @color_overlaps.setter - def color_overlaps(self, val): - self.color_overlaps_ = val - def __repr__(self): out_str = ["-----", "Plot:", diff --git a/openmc/model/model.py b/openmc/model/model.py index e2ac57eba..a9aaa481d 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1037,6 +1037,7 @@ class Model: width: Sequence[float] | None = None, pixels: int | Sequence[int] = 40000, basis: str = 'xy', + color_overlaps: bool = False, **init_kwargs ) -> np.ndarray: """Generate an ID map for domains based on the plot parameters @@ -1065,6 +1066,10 @@ class Model: total and the image aspect ratio based on the width argument. basis : {'xy', 'yz', 'xz'}, optional Basis of the plot. + color_overlaps : bool, optional + Whether to assign unique IDs (-3) to overlapping regions. If False, + overlapping regions will be assigned the ID of the lowest-numbered + cell that occupies that region. Defaults to False. **init_kwargs Keyword arguments passed to :meth:`Model.init_lib`. @@ -1089,6 +1094,7 @@ class Model: plot_obj.h_res = pixels[0] plot_obj.v_res = pixels[1] plot_obj.basis = basis + plot_obj.color_overlaps = color_overlaps # Silence output by default. Also set arguments to start in volume # calculation mode to avoid loading cross sections diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index 9b28ff1c4..d553af53c 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -902,6 +902,32 @@ def test_id_map_aligned_model(): assert tr_material == 5, f"Expected material ID 5 at top-right corner, got {tr_material}" +def test_id_map_model_with_overlaps(): + """Test id_map with a model that has overlaps and color_overlaps option""" + surface1 = openmc.Sphere(r=50, boundary_type="vacuum") + surface2 = openmc.Sphere(r=30) + cell1 = openmc.Cell(region=-surface1) + cell2 = openmc.Cell(region=-surface2) + geometry = openmc.Geometry([cell1, cell2]) + settings = openmc.Settings() + model = openmc.Model(geometry=geometry, settings=settings) + id_slice = model.id_map( + pixels=(10, 10), + basis='xy', + origin=(0, 0, 0), + width=(100, 100), + ) + assert -3 not in id_slice # -3 indicates overlap region + id_slice = model.id_map( + pixels=(10, 10), + basis='xy', + origin=(0, 0, 0), + width=(100, 100), + color_overlaps=True, # enables id_map to return -3 for overlaps + ) + assert -3 in id_slice + + def test_setter_from_list(): mat = openmc.Material() model = openmc.Model(materials=[mat]) From a9dc84f75a8de4499c5bb04bede0f7a65eb844c5 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Mon, 8 Dec 2025 20:43:30 +0100 Subject: [PATCH 173/373] Allowing material making from class constructor (#3649) Co-authored-by: Jon Shimwell Co-authored-by: Paul Romano --- openmc/material.py | 48 ++++++++++++++++++++++++++--- tests/unit_tests/test_material.py | 51 +++++++++++++++++++++++++++++++ 2 files changed, 95 insertions(+), 4 deletions(-) diff --git a/openmc/material.py b/openmc/material.py index 1609da05a..735a05743 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -60,6 +60,26 @@ class Material(IDManagerMixin): temperature : float, optional Temperature of the material in Kelvin. If not specified, the material inherits the default temperature applied to the model. + density : float, optional + Density of the material (units defined separately) + density_units : str + Units used for `density`. Can be one of 'g/cm3', 'g/cc', 'kg/m3', + 'atom/b-cm', 'atom/cm3', 'sum', or 'macro'. The 'macro' unit only + applies in the case of a multi-group calculation. Defaults to 'sum'. + depletable : bool, optional + Indicate whether the material is depletable. Defaults to False. + volume : float, optional + Volume of the material in cm^3. This can either be set manually or + calculated in a stochastic volume calculation and added via the + :meth:`Material.add_volume_information` method. + components : dict of str to float or dict + Dictionary mapping element or nuclide names to their atom or weight + percent. To specify enrichment of an element, the entry of + ``components`` for that element must instead be a dictionary containing + the keyword arguments as well as a value for ``'percent'`` + percent_type : {'ao', 'wo'} + Whether the values in `components` should be interpreted as atom percent + ('ao') or weight percent ('wo'). Attributes ---------- @@ -111,17 +131,28 @@ class Material(IDManagerMixin): next_id = 1 used_ids = set() - def __init__(self, material_id=None, name='', temperature=None): + def __init__( + self, + material_id: int | None = None, + name: str = "", + temperature: float | None = None, + density: float | None = None, + density_units: str = "sum", + depletable: bool | None = False, + volume: float | None = None, + components: dict | None = None, + percent_type: str = "ao", + ): # Initialize class attributes self.id = material_id self.name = name self.temperature = temperature self._density = None - self._density_units = 'sum' - self._depletable = False + self._density_units = density_units + self._depletable = depletable self._paths = None self._num_instances = None - self._volume = None + self._volume = volume self._atoms = {} self._isotropic = [] self._ncrystal_cfg = None @@ -136,6 +167,15 @@ class Material(IDManagerMixin): # If specified, a list of table names self._sab = [] + # Set density if provided + if density is not None: + self.set_density(density_units, density) + + # Add components if provided + if components is not None: + self.add_components(components, percent_type=percent_type) + + def __repr__(self) -> str: string = 'Material\n' string += '{: <16}=\t{}\n'.format('\tID', self._id) diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index ce58339d7..764c98d41 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -768,3 +768,54 @@ def test_mean_free_path(): mat2.add_nuclide('Pb208', 1.0) mat2.set_density('g/cm3', 11.34) assert mat2.mean_free_path(energy=14e6) == pytest.approx(5.65, abs=1e-2) + + +def test_material_from_constructor(): + # Test that components and percent_type work in the constructor + components = { + 'Li': {'percent': 0.5, 'enrichment': 60.0, 'enrichment_target': 'Li7'}, + 'O16': 1.0, + 'Be': 0.5 + } + mat = openmc.Material( + material_id=123, + name="test-mat", + components=components, + percent_type="ao" + ) + # Check that nuclides were added + nuclide_names = [nuc.name for nuc in mat.nuclides] + assert 'O16' in nuclide_names + assert 'Be9' in nuclide_names + assert 'Li7' in nuclide_names + assert 'Li6' in nuclide_names + assert mat.id == 123 + assert mat.name == "test-mat" + + mat1 = openmc.Material( + **{ + "material_id": 1, + "name": "neutron_star", + "density": 1e17, + "density_units": "kg/m3", + } + ) + assert mat1.id == 1 + assert mat1.name == "neutron_star" + assert mat1._density == 1e17 + assert mat1._density_units == "kg/m3" + assert mat1.nuclides == [] + + mat2 = openmc.Material( + material_id=42, + name="plasma", + temperature=None, + density=1e-7, + density_units="g/cm3", + ) + assert mat2.id == 42 + assert mat2.name == "plasma" + assert mat2.temperature is None + assert mat2.density == 1e-7 + assert mat2.density_units == "g/cm3" + assert mat2.nuclides == [] From bc1348579f30281d1a84961389d87558d64cbaf6 Mon Sep 17 00:00:00 2001 From: Lewis Gross <43077972+lewisgross1296@users.noreply.github.com> Date: Wed, 10 Dec 2025 04:16:04 -0600 Subject: [PATCH 174/373] Generalize RotationalPeriodicBC for X-, Y-, or Z-axis (#3591) Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> --- docs/source/io_formats/geometry.rst | 8 +- docs/source/usersguide/geometry.rst | 2 +- include/openmc/boundary_condition.h | 14 ++- openmc/surface.py | 14 +-- src/boundary_condition.cpp | 114 +++++++++--------- src/surface.cpp | 40 +++++- .../periodic_cyls/__init__.py | 0 tests/regression_tests/periodic_cyls/test.py | 91 ++++++++++++++ .../periodic_cyls/xcyl_model/inputs_true.dat | 29 +++++ .../periodic_cyls/xcyl_model/results_true.dat | 2 + .../periodic_cyls/ycyl_model/inputs_true.dat | 29 +++++ .../periodic_cyls/ycyl_model/results_true.dat | 2 + 12 files changed, 265 insertions(+), 80 deletions(-) create mode 100644 tests/regression_tests/periodic_cyls/__init__.py create mode 100644 tests/regression_tests/periodic_cyls/test.py create mode 100644 tests/regression_tests/periodic_cyls/xcyl_model/inputs_true.dat create mode 100644 tests/regression_tests/periodic_cyls/xcyl_model/results_true.dat create mode 100644 tests/regression_tests/periodic_cyls/ycyl_model/inputs_true.dat create mode 100644 tests/regression_tests/periodic_cyls/ycyl_model/results_true.dat diff --git a/docs/source/io_formats/geometry.rst b/docs/source/io_formats/geometry.rst index 6d0a37a24..dda1efa9a 100644 --- a/docs/source/io_formats/geometry.rst +++ b/docs/source/io_formats/geometry.rst @@ -38,11 +38,9 @@ Each ```` element can have the following attributes or sub-elements: :boundary: The boundary condition for the surface. This can be "transmission", - "vacuum", "reflective", or "periodic". Periodic boundary conditions can - only be applied to x-, y-, and z-planes. Only axis-aligned periodicity is - supported, i.e., x-planes can only be paired with x-planes. Specify which - planes are periodic and the code will automatically identify which planes - are paired together. + "vacuum", "reflective", or "periodic". Specify which planes are + periodic and the code will automatically identify which planes are + paired together. *Default*: "transmission" diff --git a/docs/source/usersguide/geometry.rst b/docs/source/usersguide/geometry.rst index 6f14ebfa5..8c68e4851 100644 --- a/docs/source/usersguide/geometry.rst +++ b/docs/source/usersguide/geometry.rst @@ -192,7 +192,7 @@ Otherwise it is necessary to specify pairs explicitly using the Both rotational and translational periodic boundary conditions are specified in the same fashion. If both planes have the same normal vector, a translational periodicity is assumed; rotational periodicity is assumed otherwise. Currently, -only rotations about the :math:`z`-axis are supported. +rotations must be about the :math:`x`-, :math:`y`-, or :math:`z`-axis. For a rotational periodic BC, the normal vectors of each surface must point inwards---towards the valid geometry. For example, a :class:`XPlane` and diff --git a/include/openmc/boundary_condition.h b/include/openmc/boundary_condition.h index af40131f1..5a14239e8 100644 --- a/include/openmc/boundary_condition.h +++ b/include/openmc/boundary_condition.h @@ -138,18 +138,26 @@ protected: //============================================================================== //! A BC that rotates particles about a global axis. // -//! Currently only rotations about the z-axis are supported. +//! Only rotations about the x, y, and z axes are supported. //============================================================================== class RotationalPeriodicBC : public PeriodicBC { public: - RotationalPeriodicBC(int i_surf, int j_surf); - + enum PeriodicAxis { x, y, z }; + RotationalPeriodicBC(int i_surf, int j_surf, PeriodicAxis axis); + double compute_periodic_rotation( + double rise_1, double run_1, double rise_2, double run_2) const; void handle_particle(Particle& p, const Surface& surf) const override; protected: //! Angle about the axis by which particle coordinates will be rotated double angle_; + //! Ensure that choice of axes is right handed. axis_1_idx_ corresponds to the + //! independent axis and axis_2_idx_ corresponds to the dependent axis in the + //! 2D plane perpendicular to the planes' axis of rotation + int zero_axis_idx_; + int axis_1_idx_; + int axis_2_idx_; }; } // namespace openmc diff --git a/openmc/surface.py b/openmc/surface.py index 4839783ff..1fe5fabdf 100644 --- a/openmc/surface.py +++ b/openmc/surface.py @@ -123,9 +123,8 @@ class Surface(IDManagerMixin, ABC): boundary_type : {'transmission', 'vacuum', 'reflective', 'periodic', 'white'}, optional Boundary condition that defines the behavior for particles hitting the surface. Defaults to transmissive boundary condition where particles - freely pass through the surface. Note that periodic boundary conditions - can only be applied to x-, y-, and z-planes, and only axis-aligned - periodicity is supported. + freely pass through the surface. Note that only axis-aligned + periodicity is supported around the x-, y-, and z-axes. albedo : float, optional Albedo of the surfaces as a ratio of particle weight after interaction with the surface to the initial weight. Values must be positive. Only @@ -822,8 +821,7 @@ class XPlane(PlaneMixin, Surface): boundary_type : {'transmission', 'vacuum', 'reflective', 'periodic', 'white'}, optional Boundary condition that defines the behavior for particles hitting the surface. Defaults to transmissive boundary condition where particles - freely pass through the surface. Only axis-aligned periodicity is - supported, i.e., x-planes can only be paired with x-planes. + freely pass through the surface. albedo : float, optional Albedo of the surfaces as a ratio of particle weight after interaction with the surface to the initial weight. Values must be positive. Only @@ -887,8 +885,7 @@ class YPlane(PlaneMixin, Surface): boundary_type : {'transmission', 'vacuum', 'reflective', 'periodic', 'white'}, optional Boundary condition that defines the behavior for particles hitting the surface. Defaults to transmissive boundary condition where particles - freely pass through the surface. Only axis-aligned periodicity is - supported, i.e., y-planes can only be paired with y-planes. + freely pass through the surface. albedo : float, optional Albedo of the surfaces as a ratio of particle weight after interaction with the surface to the initial weight. Values must be positive. Only @@ -952,8 +949,7 @@ class ZPlane(PlaneMixin, Surface): boundary_type : {'transmission', 'vacuum', 'reflective', 'periodic', 'white'}, optional Boundary condition that defines the behavior for particles hitting the surface. Defaults to transmissive boundary condition where particles - freely pass through the surface. Only axis-aligned periodicity is - supported, i.e., z-planes can only be paired with z-planes. + freely pass through the surface. albedo : float, optional Albedo of the surfaces as a ratio of particle weight after interaction with the surface to the initial weight. Values must be positive. Only diff --git a/src/boundary_condition.cpp b/src/boundary_condition.cpp index 7216ac896..2840b3c7d 100644 --- a/src/boundary_condition.cpp +++ b/src/boundary_condition.cpp @@ -158,63 +158,44 @@ void TranslationalPeriodicBC::handle_particle( // RotationalPeriodicBC implementation //============================================================================== -RotationalPeriodicBC::RotationalPeriodicBC(int i_surf, int j_surf) +RotationalPeriodicBC::RotationalPeriodicBC( + int i_surf, int j_surf, PeriodicAxis axis) : PeriodicBC(i_surf, j_surf) { Surface& surf1 {*model::surfaces[i_surf_]}; Surface& surf2 {*model::surfaces[j_surf_]}; - // Check the type of the first surface - bool surf1_is_xyplane; - if (const auto* ptr = dynamic_cast(&surf1)) { - surf1_is_xyplane = true; - } else if (const auto* ptr = dynamic_cast(&surf1)) { - surf1_is_xyplane = true; - } else if (const auto* ptr = dynamic_cast(&surf1)) { - surf1_is_xyplane = false; - } else { - throw std::invalid_argument(fmt::format( - "Surface {} is an invalid type for " - "rotational periodic BCs. Only x-planes, y-planes, or general planes " - "(that are perpendicular to z) are supported for these BCs.", - surf1.id_)); - } - - // Check the type of the second surface - bool surf2_is_xyplane; - if (const auto* ptr = dynamic_cast(&surf2)) { - surf2_is_xyplane = true; - } else if (const auto* ptr = dynamic_cast(&surf2)) { - surf2_is_xyplane = true; - } else if (const auto* ptr = dynamic_cast(&surf2)) { - surf2_is_xyplane = false; - } else { - throw std::invalid_argument(fmt::format( - "Surface {} is an invalid type for " - "rotational periodic BCs. Only x-planes, y-planes, or general planes " - "(that are perpendicular to z) are supported for these BCs.", - surf2.id_)); + // below convention for right handed coordinate system + switch (axis) { + case x: + zero_axis_idx_ = 0; // x component of plane must be zero + axis_1_idx_ = 1; // y component independent + axis_2_idx_ = 2; // z component dependent + break; + case y: + // for a right handed coordinate system, z should be the independent axis + // but this would cause the y-rotation case to be different than the other + // two. using a left handed coordinate system and a negative rotation the + // compute angle and rotation matrix behavior mimics that of the x and z + // cases + zero_axis_idx_ = 1; // y component of plane must be zero + axis_1_idx_ = 0; // x component independent + axis_2_idx_ = 2; // z component dependent + break; + case z: + zero_axis_idx_ = 2; // z component of plane must be zero + axis_1_idx_ = 0; // x component independent + axis_2_idx_ = 1; // y component dependent + break; + default: + throw std::invalid_argument( + fmt::format("You've specified an axis that is not x, y, or z.")); } // Compute the surface normal vectors and make sure they are perpendicular - // to the z-axis + // to the correct axis Direction norm1 = surf1.normal({0, 0, 0}); Direction norm2 = surf2.normal({0, 0, 0}); - if (std::abs(norm1.z) > FP_PRECISION) { - throw std::invalid_argument(fmt::format( - "Rotational periodic BCs are only " - "supported for rotations about the z-axis, but surface {} is not " - "perpendicular to the z-axis.", - surf1.id_)); - } - if (std::abs(norm2.z) > FP_PRECISION) { - throw std::invalid_argument(fmt::format( - "Rotational periodic BCs are only " - "supported for rotations about the z-axis, but surface {} is not " - "perpendicular to the z-axis.", - surf2.id_)); - } - // Make sure both surfaces intersect the origin if (std::abs(surf1.evaluate({0, 0, 0})) > FP_COINCIDENT) { throw std::invalid_argument(fmt::format( @@ -231,15 +212,8 @@ RotationalPeriodicBC::RotationalPeriodicBC(int i_surf, int j_surf) surf2.id_)); } - // Compute the BC rotation angle. Here it is assumed that both surface - // normal vectors point inwards---towards the valid geometry region. - // Consequently, the rotation angle is not the difference between the two - // normals, but is instead the difference between one normal and one - // anti-normal. (An incident ray on one surface must be an outgoing ray on - // the other surface after rotation hence the anti-normal.) - double theta1 = std::atan2(norm1.y, norm1.x); - double theta2 = std::atan2(norm2.y, norm2.x) + PI; - angle_ = theta2 - theta1; + angle_ = compute_periodic_rotation(norm1[axis_2_idx_], norm1[axis_1_idx_], + norm2[axis_2_idx_], norm2[axis_1_idx_]); // Warn the user if the angle does not evenly divide a circle double rem = std::abs(std::remainder((2 * PI / angle_), 1.0)); @@ -251,6 +225,20 @@ RotationalPeriodicBC::RotationalPeriodicBC(int i_surf, int j_surf) } } +double RotationalPeriodicBC::compute_periodic_rotation( + double rise_1, double run_1, double rise_2, double run_2) const +{ + // Compute the BC rotation angle. Here it is assumed that both surface + // normal vectors point inwards---towards the valid geometry region. + // Consequently, the rotation angle is not the difference between the two + // normals, but is instead the difference between one normal and one + // anti-normal. (An incident ray on one surface must be an outgoing ray on + // the other surface after rotation hence the anti-normal.) + double theta1 = std::atan2(rise_1, run_1); + double theta2 = std::atan2(rise_2, run_2) + PI; + return theta2 - theta1; +} + void RotationalPeriodicBC::handle_particle( Particle& p, const Surface& surf) const { @@ -278,10 +266,16 @@ void RotationalPeriodicBC::handle_particle( Direction u = p.u(); double cos_theta = std::cos(theta); double sin_theta = std::sin(theta); - Position new_r = { - cos_theta * r.x - sin_theta * r.y, sin_theta * r.x + cos_theta * r.y, r.z}; - Direction new_u = { - cos_theta * u.x - sin_theta * u.y, sin_theta * u.x + cos_theta * u.y, u.z}; + + Position new_r; + new_r[zero_axis_idx_] = r[zero_axis_idx_]; + new_r[axis_1_idx_] = cos_theta * r[axis_1_idx_] - sin_theta * r[axis_2_idx_]; + new_r[axis_2_idx_] = sin_theta * r[axis_1_idx_] + cos_theta * r[axis_2_idx_]; + + Direction new_u; + new_u[zero_axis_idx_] = u[zero_axis_idx_]; + new_u[axis_1_idx_] = cos_theta * u[axis_1_idx_] - sin_theta * u[axis_2_idx_]; + new_u[axis_2_idx_] = sin_theta * u[axis_1_idx_] + cos_theta * u[axis_2_idx_]; // Handle the effects of the surface albedo on the particle's weight. BoundaryCondition::handle_albedo(p, surf); diff --git a/src/surface.cpp b/src/surface.cpp index ea19514a3..09fc0f24f 100644 --- a/src/surface.cpp +++ b/src/surface.cpp @@ -1334,8 +1334,44 @@ void read_surfaces(pugi::xml_node node) surf1.bc_ = make_unique(i_surf, j_surf); surf2.bc_ = make_unique(i_surf, j_surf); } else { - surf1.bc_ = make_unique(i_surf, j_surf); - surf2.bc_ = make_unique(i_surf, j_surf); + // check that both normals have at least one 0 component + if (std::abs(norm1.x) > FP_PRECISION && + std::abs(norm1.y) > FP_PRECISION && + std::abs(norm1.z) > FP_PRECISION) { + fatal_error(fmt::format( + "The normal ({}) of the periodic surface ({}) does not contain any " + "component with a zero value. A RotationalPeriodicBC requires one " + "component which is zero for both plane normals.", + norm1, i_surf)); + } + if (std::abs(norm2.x) > FP_PRECISION && + std::abs(norm2.y) > FP_PRECISION && + std::abs(norm2.z) > FP_PRECISION) { + fatal_error(fmt::format( + "The normal ({}) of the periodic surface ({}) does not contain any " + "component with a zero value. A RotationalPeriodicBC requires one " + "component which is zero for both plane normals.", + norm2, j_surf)); + } + // find common zero component, which indicates the periodic axis + RotationalPeriodicBC::PeriodicAxis axis; + if (std::abs(norm1.x) <= FP_PRECISION && + std::abs(norm2.x) <= FP_PRECISION) { + axis = RotationalPeriodicBC::PeriodicAxis::x; + } else if (std::abs(norm1.y) <= FP_PRECISION && + std::abs(norm2.y) <= FP_PRECISION) { + axis = RotationalPeriodicBC::PeriodicAxis::y; + } else if (std::abs(norm1.z) <= FP_PRECISION && + std::abs(norm2.z) <= FP_PRECISION) { + axis = RotationalPeriodicBC::PeriodicAxis::z; + } else { + fatal_error(fmt::format( + "There is no component which is 0.0 in both normal vectors. This " + "indicates that the two planes are not periodic about the X, Y, or Z " + "axis, which is not supported.")); + } + surf1.bc_ = make_unique(i_surf, j_surf, axis); + surf2.bc_ = make_unique(i_surf, j_surf, axis); } // If albedo data is present in albedo map, set the boundary albedo. diff --git a/tests/regression_tests/periodic_cyls/__init__.py b/tests/regression_tests/periodic_cyls/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/periodic_cyls/test.py b/tests/regression_tests/periodic_cyls/test.py new file mode 100644 index 000000000..a341e3799 --- /dev/null +++ b/tests/regression_tests/periodic_cyls/test.py @@ -0,0 +1,91 @@ +import openmc +import numpy as np +import pytest +from openmc.utility_funcs import change_directory +from tests.testing_harness import PyAPITestHarness + + +@pytest.fixture +def xcyl_model(): + model = openmc.Model() + # Define materials + fuel = openmc.Material() + fuel.add_nuclide('U235', 0.2) + fuel.add_nuclide('U238', 0.8) + fuel.set_density('g/cc', 19.1) + model.materials = openmc.Materials([fuel]) + + # Define geometry + # finite cylinder + x_min = openmc.XPlane(x0=0.0, boundary_type='reflective') + x_max = openmc.XPlane(x0=20.0, boundary_type='reflective') + x_cyl = openmc.XCylinder(r=20.0,boundary_type='vacuum') + # slice cylinder for periodic BC + periodic_bounding_yplane = openmc.YPlane(y0=0, boundary_type='periodic') + periodic_bounding_plane = openmc.Plane( + a=0.0, b=-np.sqrt(3) / 3, c=1, boundary_type='periodic', + ) + sixth_cyl_cell = openmc.Cell(1, fill=fuel, region = + +x_min &- x_max & -x_cyl & +periodic_bounding_yplane & +periodic_bounding_plane) + periodic_bounding_yplane.periodic_surface = periodic_bounding_plane + periodic_bounding_plane.periodic_surface = periodic_bounding_yplane + + model.geometry = openmc.Geometry([sixth_cyl_cell]) + + + # Define settings + model.settings.particles = 1000 + model.settings.batches = 4 + model.settings.inactive = 0 + model.settings.source = openmc.IndependentSource(space=openmc.stats.Box( + (0, 0, 0), (20, 20, 20)) + ) + return model + +@pytest.fixture +def ycyl_model(): + model = openmc.Model() + # Define materials + fuel = openmc.Material() + fuel.add_nuclide('U235', 0.2) + fuel.add_nuclide('U238', 0.8) + fuel.set_density('g/cc', 19.1) + model.materials = openmc.Materials([fuel]) + + # Define geometry + # finite cylinder + y_min = openmc.YPlane(y0=0.0, boundary_type='reflective') + y_max = openmc.YPlane(y0=20.0, boundary_type='reflective') + y_cyl = openmc.YCylinder(r=20.0,boundary_type='vacuum') + # slice cylinder for periodic BC + periodic_bounding_xplane = openmc.XPlane(x0=0, boundary_type='periodic') + periodic_bounding_plane = openmc.Plane( + a=-np.sqrt(3) / 3, b=0.0, c=1, boundary_type='periodic', + ) + sixth_cyl_cell = openmc.Cell(1, fill=fuel, region = + +y_min &- y_max & -y_cyl & +periodic_bounding_xplane & +periodic_bounding_plane) + periodic_bounding_xplane.periodic_surface = periodic_bounding_plane + periodic_bounding_plane.periodic_surface = periodic_bounding_xplane + model.geometry = openmc.Geometry([sixth_cyl_cell]) + + + # Define settings + model.settings.particles = 1000 + model.settings.batches = 4 + model.settings.inactive = 0 + model.settings.source = openmc.IndependentSource(space=openmc.stats.Box( + (0, 0, 0), (20, 20, 20)) + ) + return model + +def test_xcyl(xcyl_model): + with change_directory("xcyl_model"): + openmc.reset_auto_ids() + harness = PyAPITestHarness('statepoint.4.h5', xcyl_model) + harness.main() + +def test_ycyl(ycyl_model): + with change_directory("ycyl_model"): + openmc.reset_auto_ids() + harness = PyAPITestHarness('statepoint.4.h5', ycyl_model) + harness.main() \ No newline at end of file diff --git a/tests/regression_tests/periodic_cyls/xcyl_model/inputs_true.dat b/tests/regression_tests/periodic_cyls/xcyl_model/inputs_true.dat new file mode 100644 index 000000000..7d1ecf426 --- /dev/null +++ b/tests/regression_tests/periodic_cyls/xcyl_model/inputs_true.dat @@ -0,0 +1,29 @@ + + + + + + + + + + + + + + + + + + + eigenvalue + 1000 + 4 + 0 + + + 0 0 0 20 20 20 + + + + diff --git a/tests/regression_tests/periodic_cyls/xcyl_model/results_true.dat b/tests/regression_tests/periodic_cyls/xcyl_model/results_true.dat new file mode 100644 index 000000000..c7e3eb670 --- /dev/null +++ b/tests/regression_tests/periodic_cyls/xcyl_model/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +1.082283E+00 6.676373E-02 diff --git a/tests/regression_tests/periodic_cyls/ycyl_model/inputs_true.dat b/tests/regression_tests/periodic_cyls/ycyl_model/inputs_true.dat new file mode 100644 index 000000000..f3ca7e0f4 --- /dev/null +++ b/tests/regression_tests/periodic_cyls/ycyl_model/inputs_true.dat @@ -0,0 +1,29 @@ + + + + + + + + + + + + + + + + + + + eigenvalue + 1000 + 4 + 0 + + + 0 0 0 20 20 20 + + + + diff --git a/tests/regression_tests/periodic_cyls/ycyl_model/results_true.dat b/tests/regression_tests/periodic_cyls/ycyl_model/results_true.dat new file mode 100644 index 000000000..562467f2c --- /dev/null +++ b/tests/regression_tests/periodic_cyls/ycyl_model/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +1.082652E+00 3.316031E-02 From d09fbc61b5e164e9a434de85358dfe48a3f1b0b9 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Wed, 10 Dec 2025 09:26:26 -0600 Subject: [PATCH 175/373] Copilot Bot File (#3651) Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> Co-authored-by: Paul Romano Co-authored-by: Patrick Shriwise --- AGENTS.md | 280 ++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 280 insertions(+) create mode 100644 AGENTS.md diff --git a/AGENTS.md b/AGENTS.md new file mode 100644 index 000000000..32e30213a --- /dev/null +++ b/AGENTS.md @@ -0,0 +1,280 @@ +# OpenMC AI Coding Agent Instructions + +## Project Overview + +OpenMC is a Monte Carlo particle transport code for simulating nuclear reactors, +fusion devices, or other systems with neutron/photon radiation. It's a hybrid +C++17/Python codebase where: +- **C++ core** (`src/`, `include/openmc/`) handles the computationally intensive transport simulation +- **Python API** (`openmc/`) provides user-facing model building, post-processing, and depletion capabilities +- **C API bindings** (`openmc/lib/`) wrap the C++ library via ctypes for runtime control + +## Architecture & Key Components + +### C++ Component Structure +- **Global vectors of unique_ptrs**: Core objects like `model::cells`, `model::universes`, `nuclides` are stored as `vector>` in nested namespaces (`openmc::model`, `openmc::simulation`, `openmc::settings`, `openmc::data`) +- **Custom container types**: OpenMC provides its own `vector`, `array`, `unique_ptr`, and `make_unique` in the `openmc::` namespace (defined in `vector.h`, `array.h`, `memory.h`). These are currently typedefs to `std::` equivalents but may become custom implementations for accelerator support. Always use `openmc::vector`, not `std::vector`. +- **Geometry systems**: + - **CSG (default)**: Arbitrarily complex Constructive Solid Geometry using `Surface`, `Region`, `Cell`, `Universe`, `Lattice` + - **DAGMC**: CAD-based geometry via Direct Accelerated Geometry Monte Carlo (optional, requires `OPENMC_USE_DAGMC`) + - **Unstructured mesh**: libMesh-based geometry (optional, requires `OPENMC_USE_LIBMESH`) +- **Particle tracking**: `Particle` class with `GeometryState` manages particle transport through geometry +- **Tallies**: Score quantities during simulation via `Filter` and `Tally` objects +- **Random ray solver**: Alternative deterministic method in `src/random_ray/` +- **Optional features**: DAGMC (CAD geometry), libMesh (unstructured mesh), MPI, all controlled by `#ifdef OPENMC_MPI`, etc. + +### Python Component Structure +- **ID management**: All geometry objects (Cell, Surface, Material, etc.) inherit from `IDManagerMixin` which auto-assigns unique integer IDs and tracks them via class-level `used_ids` and `next_id` +- **Input validation**: Extensive use of `openmc.checkvalue` module functions (`check_type`, `check_value`, `check_length`) for all setters +- **XML I/O**: Most classes implement `to_xml_element()` and `from_xml_element()` for serialization to OpenMC's XML input format +- **HDF5 output**: Post-simulation data in statepoint files read via `openmc.StatePoint` +- **Depletion**: `openmc.deplete` implements burnup via operator-splitting with various integrators (Predictor, CECM, etc.) +- **Nuclear Data**: `openmc.data` provides programmatic access to nuclear data files (ENDF, ACE, HDF5) + +## Critical Build & Test Workflows + +### Build Dependencies +- **C++17 compiler**: GCC, Clang, or Intel +- **CMake** (3.16+): Required for configuring and building the C++ library +- **HDF5**: Required for cross section data and output file formats +- **libpng**: Used for generating visualization when OpenMC is run in plotting mode + +Without CMake and HDF5, OpenMC cannot be compiled. + +### Building the C++ Library +```bash +# Configure with CMake (from build/ directory) +cmake .. -DOPENMC_USE_MPI=ON -DOPENMC_USE_OPENMP=ON -DCMAKE_BUILD_TYPE=RelWithDebInfo + +# Available CMake options (all default OFF except OPENMC_USE_OPENMP and OPENMC_BUILD_TESTS): +# -DOPENMC_USE_OPENMP=ON/OFF # OpenMP parallelism +# -DOPENMC_USE_MPI=ON/OFF # MPI support +# -DOPENMC_USE_DAGMC=ON/OFF # CAD geometry support +# -DOPENMC_USE_LIBMESH=ON/OFF # Unstructured mesh +# -DOPENMC_ENABLE_PROFILE=ON/OFF # Profiling flags +# -DOPENMC_ENABLE_COVERAGE=ON/OFF # Coverage analysis + +# Build +make -j + +# C++ unit tests (uses Catch2) +ctest +``` + +### Python Development +```bash +# Install in development mode (requires building C++ library first) +pip install -e . + +# Python tests (uses pytest) +pytest tests/unit_tests/ # Fast unit tests +pytest tests/regression_tests/ # Full regression suite (requires nuclear data) +``` + +### Nuclear Data Setup (CRITICAL for Running OpenMC) +Most tests require the NNDC HDF5 nuclear cross-section library. + +**Important**: Check if `OPENMC_CROSS_SECTIONS` is already set in the user's +environment before downloading, as many users already have nuclear data +installed. Though do note that if this variable is present that it may point to +different cross section data and that the NNDC data is required for tests to +pass. + +**If not already configured, download and setup:** +```bash +# Download NNDC HDF5 cross section library (~800 MB compressed) +wget -q -O - https://anl.box.com/shared/static/teaup95cqv8s9nn56hfn7ku8mmelr95p.xz | tar -C $HOME -xJ + +# Set environment variable (add to ~/.bashrc or ~/.zshrc for persistence) +export OPENMC_CROSS_SECTIONS=$HOME/nndc_hdf5/cross_sections.xml +``` + +**Alternative**: Use the provided download script (checks if data exists before downloading): +```bash +bash tools/ci/download-xs.sh # Downloads both NNDC HDF5 and ENDF/B-VII.1 data +``` + +Without this data, regression tests will fail with "No cross_sections.xml file +found" errors, or, in the case that alternative cross section data is configured +the tests will execute but will not pass. The `cross_sections.xml` file is an +index listing paths to individual HDF5 nuclear data files for each nuclide. + +## Testing Expectations + +### Environment Requirements + + - **Data**: As described above, OpenMC's test suite requires OpenMC to be configured with NNDC data. + - **OpenMP Settings**: OpenMC's tests may fail is more than two OpenMP threads are used. The environment variable `OMP_NUM_THREADS=2` should be set to avoid sporadic test failures. + - **Executable configuration**: The OpenMC executable should compiled with debug symbols enabled. + +### C++ Tests +Located in `tests/cpp_unit_tests/`, use Catch2 framework. Run via `ctest` after building with `-DOPENMC_BUILD_TESTS=ON`. + +### Python Unit Tests +Located in `tests/unit_tests/`, these are fast, standalone tests that verify Python API functionality without running full simulations. Use standard pytest patterns: + +**Categories**: +- **API validation**: Test object creation, property setters/getters, XML serialization (e.g., `test_material.py`, `test_cell.py`, `test_source.py`) +- **Data processing**: Test nuclear data handling, cross sections, depletion chains (e.g., `test_data_neutron.py`, `test_deplete_chain.py`) +- **Library bindings**: Test `openmc.lib` ctypes interface with `model.init_lib()`/`model.finalize_lib()` (e.g., `test_lib.py`) +- **Geometry operations**: Test bounding boxes, containment, lattice generation (e.g., `test_bounding_box.py`, `test_lattice.py`) + +**Common patterns**: +- Use fixtures from `tests/unit_tests/conftest.py` (e.g., `uo2`, `water`, `sphere_model`) +- Test invalid inputs with `pytest.raises(ValueError)` or `pytest.raises(TypeError)` +- Use `run_in_tmpdir` fixture for tests that create files +- Tests with `openmc.lib` require calling `model.init_lib()` in try/finally with `model.finalize_lib()` + +**Example**: +```python +def test_material_properties(): + m = openmc.Material() + m.add_nuclide('U235', 1.0) + assert 'U235' in m.nuclides + + with pytest.raises(TypeError): + m.add_nuclide('H1', '1.0') # Invalid type +``` + +Unit tests should be fast. For tests requiring simulation output, use regression tests instead. + +### Python Regression Tests +Regression tests compare OpenMC output against reference data. **Prefer using existing models from `openmc.examples` or those found in tests/unit_tests/conftest.py** (like `pwr_pin_cell()`, `pwr_assembly()`, `slab_mg()`) rather than building from scratch. + +**Test Harness Types** (in `tests/testing_harness.py`): +- **PyAPITestHarness**: Standard harness for Python API tests. Compares `inputs_true.dat` (XML hash) and `results_true.dat` (statepoint k-eff and tally values). Requires `model.xml` generation. +- **HashedPyAPITestHarness**: Like PyAPITestHarness but hashes the results for compact comparison +- **TolerantPyAPITestHarness**: For tests with floating-point non-associativity (e.g., random ray solver with single precision). Uses relative tolerance comparisons. +- **WeightWindowPyAPITestHarness**: Compares weight window bounds from `weight_windows.h5` +- **CollisionTrackTestHarness**: Compares collision track data from `collision_track.h5` against `collision_track_true.h5` +- **TestHarness**: Base harness for XML-based tests (no Python model building) +- **PlotTestHarness**: Compares plot output files (PNG or voxel HDF5) +- **CMFDTestHarness**: Specialized for CMFD acceleration tests +- **ParticleRestartTestHarness**: Tests particle restart functionality + +Almost all cases use either `PyAPITestHarness` or `HashedPyAPITestHarness` + +**Example Test**: +```python +from openmc.examples import pwr_pin_cell +from tests.testing_harness import PyAPITestHarness + +def test_my_feature(): + model = pwr_pin_cell() + model.settings.particles = 1000 # Modify to exercise feature + harness = PyAPITestHarness('statepoint.10.h5', model) + harness.main() +``` + +**Workflow**: Create `test.py` and `__init__.py` in `tests/regression_tests/my_test/`, run `pytest --update` to generate reference files (`inputs_true.dat`, `results_true.dat`, etc.), then verify with `pytest` without `--update`. Test results should be generated with a debug build (`-DCMAKE_BUILD_TYPE=Debug`) + +**Critical**: When modifying OpenMC code, regenerate affected test references with `pytest --update` and commit updated reference files. + +### Test Configuration + +`pytest.ini` sets: `python_files = test*.py`, `python_classes = NoThanks` (disables class-based test collection). + +### Testing Options + +For builds of OpenMC with MPI enabled, the `--mpi` flag should be passed to the test suite to ensure that appropriate tests are executed using two MPI processes. + +The entire test suite can be executed with OpenMC running in event-based mode (instead of the default history-based mode) by providing the `--event` flag to the `pytest` command. + +## Cross-Language Boundaries + +The C API (defined in `include/openmc/capi.h`) exposes C++ functionality to Python via ctypes bindings in `openmc/lib/`. Example: +```cpp +// C++ API in capi.h +extern "C" int openmc_run(); + +// Python binding in openmc/lib/core.py +_dll.openmc_run.restype = c_int +def run(): + _dll.openmc_run() +``` + +When modifying C++ public APIs, update corresponding ctypes signatures in `openmc/lib/*.py`. + +## Code Style & Conventions + +### C++ Style (enforced by .clang-format) + OpenMC generally tries to follow C++ core guidelines where possible + (https://isocpp.github.io/CppCoreGuidelines/CppCoreGuidelines) and follow + modern C++ practices (e.g. RAII) whenever possible. + +- **Naming**: + - Classes: `CamelCase` (e.g., `HexLattice`) + - Functions/methods: `snake_case` (e.g., `get_indices`) + - Variables: `snake_case` with trailing underscore for class members (e.g., `n_particles_`, `energy_`) + - Constants: `UPPER_SNAKE_CASE` (e.g., `SQRT_PI`) +- **Namespaces**: All code in `openmc::` namespace, global state in sub-namespaces +- **Include order**: Related header first, then C/C++ stdlib, third-party libs, local headers +- **Comments**: C++-style (`//`) only, never C-style (`/* */`) +- **Standard**: C++17 features allowed +- **Formatting**: Run `clang-format` (version 15) before committing; install via `tools/dev/install-commit-hooks.sh` + +### Python Style +- **PEP8** compliant +- **Docstrings**: numpydoc format for all public functions/methods +- **Type hints**: Use sparingly, primarily for complex signatures +- **Path handling**: Use `pathlib.Path` for filesystem operations, accept `str | os.PathLike` in function arguments +- **Dependencies**: Core dependencies only (numpy, scipy, h5py, pandas, matplotlib, lxml, ipython, uncertainties, setuptools, endf). Other packages must be optional +- **Python version**: Minimum 3.11 (as of Nov 2025) + +### ID Management Pattern (Python) +When creating geometry objects, IDs can be auto-assigned or explicit: +```python +# Auto-assigned ID +cell = openmc.Cell() # Gets next available ID + +# Explicit ID +cell = openmc.Cell(id=10) # Warning if ID already used + +# Reset all IDs (useful in test fixtures) +openmc.reset_auto_ids() +``` + +### Input Validation Pattern (Python) +All setters use checkvalue functions: +```python +import openmc.checkvalue as cv + +@property +def temperature(self): + return self._temperature + +@temperature.setter +def temperature(self, temp): + cv.check_type('temperature', temp, Real) + cv.check_greater_than('temperature', temp, 0.0) + self._temperature = temp +``` + +### Working with HDF5 Files +C++ uses custom HDF5 wrappers in `src/hdf5_interface.cpp`. Python uses h5py directly. Statepoint format version is `VERSION_STATEPOINT` in `include/openmc/constants.h`. + +### Conditional Compilation +Check for optional features: +```cpp +#ifdef OPENMC_MPI + // MPI-specific code +#endif + +#ifdef OPENMC_DAGMC + // DAGMC-specific code +#endif +``` + +## Documentation + +- **User docs**: Sphinx documentation in `docs/source/` hosted at https://docs.openmc.org +- **C++ docs**: Doxygen-style comments with `\brief`, `\param` tags +- **Python docs**: numpydoc format docstrings + +## Common Pitfalls + +1. **Forgetting nuclear data**: Tests fail without `OPENMC_CROSS_SECTIONS` environment variable +2. **ID conflicts**: Python objects with duplicate IDs trigger `IDWarning`, use `reset_auto_ids()` between tests +3. **MPI builds**: Code must work with and without MPI; use `#ifdef OPENMC_MPI` guards +4. **Path handling**: Use `pathlib.Path` in new Python code, not `os.path` +5. **Clang-format version**: CI uses version 15; other versions may produce different formatting From a62e754bbb77646a81bcbe2dd6bcb58e9686286d Mon Sep 17 00:00:00 2001 From: pranav Date: Thu, 11 Dec 2025 09:24:28 +0530 Subject: [PATCH 176/373] Add user documentation for DAGMCUniverse synchronization (#3674) Co-authored-by: Patrick Shriwise --- docs/source/usersguide/geometry.rst | 85 +++++++++++++++++++++++++++++ 1 file changed, 85 insertions(+) diff --git a/docs/source/usersguide/geometry.rst b/docs/source/usersguide/geometry.rst index 8c68e4851..f51fbd73c 100644 --- a/docs/source/usersguide/geometry.rst +++ b/docs/source/usersguide/geometry.rst @@ -182,6 +182,8 @@ boundary condition. Periodic boundary conditions can be applied to pairs of planar surfaces. If there are only two periodic surfaces they will be matched automatically. + + Otherwise it is necessary to specify pairs explicitly using the :attr:`Surface.periodic_surface` attribute as in the following example:: @@ -530,6 +532,89 @@ UWUW and OpenMC material ID space will cause an error. To automatically resolve these ID overlaps, ``auto_ids`` can be set to ``True`` to append the UWUW material IDs to the OpenMC material ID space. + +Material overrides and differentiation +-------------------------------------- + +Programmatic access to DAGMC cell information for material overrides +and differentiation requires synchronization of the DAGMC universe +representation across Python and C-API:: + + model.init_lib() + model.sync_dagmc_universes() + model.finalize_lib() + +Upon completion of these steps, the :attr:`DAGMCUniverse.cells` attribute will +be populated with :class:`DAGMCCell` proxy objects that represent the cells +defined in the DAGMC model. The :class:`DAGMCCell` objects will have +:class:`openmc.Material`'s' applied according to the assignments upon +initialization of the model. These materials can be replaced in the same manner +as :class:`openmc.Cell` objects to override material assignments in the DAGMC +model. + +Depletion with DAGMC geometry +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +The synchronization of :class:`openmc.DAGMCUniverse`'s is important for +depletion calculations using DAGMC geometry when materials need to be +differentiated to perform material burnup independently in each DAGMC cell. See +:meth:`openmc.model.Model.differentiate_mats`. + +Material overrides +~~~~~~~~~~~~~~~~~~ + +OpenMC supports overriding material assignments defined inside a DAGMC HDF5 +model so that CAD-assigned materials can be replaced by :class:`openmc.Material` +objects. This is useful when the CAD geometry provides the shape but OpenMC +materials (specific nuclide content, densities, or depletion behavior) are +required. + + +Replacing materials by name +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +If a DAGMC file includes material name tags, you can replace all cells that +reference a particular name with an :class:`openmc.Material` using +:meth:`~openmc.DAGMCUniverse.replace_material_assignment`:: + + import openmc + + dag_univ = openmc.DAGMCUniverse('dagmc.h5m') + + fuel = openmc.Material(name='fuel') + fuel.add_nuclide('U235', 0.05) + fuel.add_nuclide('U238', 0.95) + fuel.set_density('g/cm3', 10.5) + + dag_univ.replace_material_assignment('Fuel', fuel) + +This lets you keep CAD geometry while adopting OpenMC material definitions. + +Per-cell material overrides +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +To assign overrides without initializing :class:`openmc.Model`, the +:meth:`openmc.DAGMCUniverse.add_material_override` method can be used to assign +materials to particular DAGMC cells. The method accepts either an integer cell +ID:: + + dag_univ = openmc.DAGMCUniverse('dagmc.h5m') + + enriched = openmc.Material(name='fuel_enriched') + enriched.add_nuclide('U235', 0.10) + enriched.add_nuclide('U238', 0.90) + enriched.set_density('g/cm3', 10.5) + + dag_univ.add_material_override(1, enriched) + +In the case that the :class:`openmc.DAGMCUniverse` has already been synchronized, +a :class:`openmc.DAGMCCell` object can also be provide to assign the material. + +Overrides are written to the `` element of the +:ref:` ` XML element so the C++ core can apply +them on initialization. + + .. _Direct Accelerated Geometry Monte Carlo: https://svalinn.github.io/DAGMC/ .. _University of Wisconsin Unified Workflow: https://svalinn.github.io/DAGMC/usersguide/uw2.html From 5c4121efd2ad6f2ef2b3bc394157a4eb6d9a1a73 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 12 Dec 2025 06:01:10 +0200 Subject: [PATCH 177/373] Fix hdf5 source_bank struct size. (#3676) --- include/openmc/bank_io.h | 16 ++++++------ src/collision_track.cpp | 4 +-- src/state_point.cpp | 23 +++++++++++------- .../surface_source/surface_source_true.h5 | Bin 106144 -> 88096 bytes .../case-01/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-02/surface_source_true.h5 | Bin 13896 -> 13588 bytes .../case-03/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-04/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-05/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-06/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-07/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-08/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-09/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-10/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-11/surface_source_true.h5 | Bin 5160 -> 6532 bytes .../case-12/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-13/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-14/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-15/surface_source_true.h5 | Bin 2144 -> 2144 bytes .../case-16/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-17/surface_source_true.h5 | Bin 2144 -> 2144 bytes .../case-18/surface_source_true.h5 | Bin 2144 -> 2144 bytes .../case-19/surface_source_true.h5 | Bin 2144 -> 2144 bytes .../case-20/surface_source_true.h5 | Bin 33344 -> 29296 bytes .../case-21/surface_source_true.h5 | Bin 2144 -> 2144 bytes .../case-a01/surface_source_true.h5 | Bin 6720 -> 7792 bytes 26 files changed, 25 insertions(+), 18 deletions(-) diff --git a/include/openmc/bank_io.h b/include/openmc/bank_io.h index 90ffd820f..418ec111f 100644 --- a/include/openmc/bank_io.h +++ b/include/openmc/bank_io.h @@ -16,8 +16,9 @@ namespace openmc { template -void write_bank_dataset(const char* dataset_name, hid_t group_id, - span bank, const vector& bank_index, hid_t banktype +void write_bank_dataset( + const char* dataset_name, hid_t group_id, span bank, + const vector& bank_index, hid_t membanktype, hid_t filebanktype #ifdef OPENMC_MPI , MPI_Datatype mpi_dtype @@ -30,8 +31,8 @@ void write_bank_dataset(const char* dataset_name, hid_t group_id, #ifdef PHDF5 hsize_t dims[] {static_cast(dims_size)}; hid_t dspace = H5Screate_simple(1, dims, nullptr); - hid_t dset = H5Dcreate(group_id, dataset_name, banktype, dspace, H5P_DEFAULT, - H5P_DEFAULT, H5P_DEFAULT); + hid_t dset = H5Dcreate(group_id, dataset_name, filebanktype, dspace, + H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); hsize_t count[] {static_cast(count_size)}; hid_t memspace = H5Screate_simple(1, count, nullptr); @@ -42,7 +43,7 @@ void write_bank_dataset(const char* dataset_name, hid_t group_id, hid_t plist = H5Pcreate(H5P_DATASET_XFER); H5Pset_dxpl_mpio(plist, H5FD_MPIO_COLLECTIVE); - H5Dwrite(dset, banktype, memspace, dspace, plist, bank.data()); + H5Dwrite(dset, membanktype, memspace, dspace, plist, bank.data()); H5Sclose(dspace); H5Sclose(memspace); @@ -52,7 +53,7 @@ void write_bank_dataset(const char* dataset_name, hid_t group_id, if (mpi::master) { hsize_t dims[] {static_cast(dims_size)}; hid_t dspace = H5Screate_simple(1, dims, nullptr); - hid_t dset = H5Dcreate(group_id, dataset_name, banktype, dspace, + hid_t dset = H5Dcreate(group_id, dataset_name, filebanktype, dspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); #ifdef OPENMC_MPI @@ -75,7 +76,8 @@ void write_bank_dataset(const char* dataset_name, hid_t group_id, H5Sselect_hyperslab( dspace_rank, H5S_SELECT_SET, start, nullptr, count, nullptr); - H5Dwrite(dset, banktype, memspace, dspace_rank, H5P_DEFAULT, bank.data()); + H5Dwrite( + dset, membanktype, memspace, dspace_rank, H5P_DEFAULT, bank.data()); H5Sclose(memspace); H5Sclose(dspace_rank); diff --git a/src/collision_track.cpp b/src/collision_track.cpp index 75e56574a..03cbc32b7 100644 --- a/src/collision_track.cpp +++ b/src/collision_track.cpp @@ -78,10 +78,10 @@ void write_collision_track_bank(hid_t group_id, hid_t banktype = h5_collision_track_banktype(); #ifdef OPENMC_MPI write_bank_dataset("collision_track_bank", group_id, collision_track_bank, - bank_index, banktype, mpi::collision_track_site); + bank_index, banktype, banktype, mpi::collision_track_site); #else write_bank_dataset("collision_track_bank", group_id, collision_track_bank, - bank_index, banktype); + bank_index, banktype, banktype); #endif H5Tclose(banktype); diff --git a/src/state_point.cpp b/src/state_point.cpp index 47296da3a..8ccebeb05 100644 --- a/src/state_point.cpp +++ b/src/state_point.cpp @@ -554,7 +554,7 @@ extern "C" int openmc_statepoint_load(const char* filename) return 0; } -hid_t h5banktype() +hid_t h5banktype(bool memory) { // Create compound type for position hid_t postype = H5Tcreate(H5T_COMPOUND, sizeof(struct Position)); @@ -569,7 +569,10 @@ hid_t h5banktype() // - openmc/statepoint.py // - docs/source/io_formats/statepoint.rst // - docs/source/io_formats/source.rst - hid_t banktype = H5Tcreate(H5T_COMPOUND, sizeof(struct SourceSite)); + auto n = sizeof(SourceSite); + if (!memory) + n = 2 * sizeof(struct Position) + 3 * sizeof(double) + 3 * sizeof(int); + hid_t banktype = H5Tcreate(H5T_COMPOUND, n); H5Tinsert(banktype, "r", HOFFSET(SourceSite, r), postype); H5Tinsert(banktype, "u", HOFFSET(SourceSite, u), postype); H5Tinsert(banktype, "E", HOFFSET(SourceSite, E), H5T_NATIVE_DOUBLE); @@ -641,17 +644,19 @@ void write_h5_source_point(const char* filename, span source_bank, void write_source_bank(hid_t group_id, span source_bank, const vector& bank_index) { - hid_t banktype = h5banktype(); + hid_t membanktype = h5banktype(true); + hid_t filebanktype = h5banktype(false); #ifdef OPENMC_MPI - write_bank_dataset("source_bank", group_id, source_bank, bank_index, banktype, - mpi::source_site); + write_bank_dataset("source_bank", group_id, source_bank, bank_index, + membanktype, filebanktype, mpi::source_site); #else - write_bank_dataset( - "source_bank", group_id, source_bank, bank_index, banktype); + write_bank_dataset("source_bank", group_id, source_bank, bank_index, + membanktype, filebanktype); #endif - H5Tclose(banktype); + H5Tclose(membanktype); + H5Tclose(filebanktype); } // Determine member names of a compound HDF5 datatype @@ -672,7 +677,7 @@ std::string dtype_member_names(hid_t dtype_id) void read_source_bank( hid_t group_id, vector& sites, bool distribute) { - hid_t banktype = h5banktype(); + hid_t banktype = h5banktype(true); // Open the dataset hid_t dset = H5Dopen(group_id, "source_bank", H5P_DEFAULT); diff --git a/tests/regression_tests/surface_source/surface_source_true.h5 b/tests/regression_tests/surface_source/surface_source_true.h5 index 2c2a19038fc1b6d9c7785e8a7f591e9e5c7fd959..d343d12aed654f2da53310c5943c20d8bd85afb9 100644 GIT binary patch delta 4436 zcmY+Gd;C;$8pr!pGTo=5hHlfmjxIX%RR>*;QYIBsx{NMNQ6^ER`PT1D zg&mh=7TIZY8EnjA?O-uj{1(fwtifU|%PhIPAOEe_>+|k;o;mY5&-ZzbGr#PSR@wY9 zUZi>0IW%}niw1T0V2e>Lx;Hd$XvTkmW}#*hv}kA+l)PE9u%(Z-3bkx|r?K>K=vb@a 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z`1~Vd8*-&?3bILIorX;4Mt%ljXCZgmviEb4fPK$&@{k!lXi$J0$vBWXJ!x2kT&Puo nEGeQ<84^;v0$I_x3VAcH%&yCM7wa15=|;ZcEZKF=(!Gu^BJ)*K delta 850 zcmexhbHHSR29tx-My)1h#*EEtnN66bnV1+EfPjNR0z@$|GbV6=84M2uC;wrSU`evS zlCfEW-GgzGKnU-DAOI@|DVgjm5DgaLg=heZEW{A`iXq}D7|j7PM+juZ48a7j5m9g> zJ_ Date: Fri, 12 Dec 2025 08:21:46 +0200 Subject: [PATCH 178/373] IFP creates fatal error in all run modes except eigenvalue. (#3681) --- src/tallies/tally.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 9daeb1d69..6eef1da9c 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -215,7 +215,7 @@ Tally::Tally(pugi::xml_node node) "number of inactive cycles."); } settings::ifp_on = true; - } else { + } else if (settings::run_mode == RunMode::FIXED_SOURCE) { fatal_error( "Iterated Fission Probability can only be used in an eigenvalue " "calculation."); From bbfa18d72c34d8710b5f4f3fa1fff54f5248fcc5 Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Fri, 12 Dec 2025 03:29:43 -0600 Subject: [PATCH 179/373] Add a command-line argument for output verbosity (#3680) Co-authored-by: Paul Romano --- docs/source/usersguide/scripts.rst | 1 + man/man1/openmc.1 | 3 +++ src/finalize.cpp | 2 +- src/initialize.cpp | 13 ++++++++++++- src/output.cpp | 1 + src/settings.cpp | 6 ++++-- 6 files changed, 22 insertions(+), 4 deletions(-) diff --git a/docs/source/usersguide/scripts.rst b/docs/source/usersguide/scripts.rst index 0879d63ef..eb0abeb0d 100644 --- a/docs/source/usersguide/scripts.rst +++ b/docs/source/usersguide/scripts.rst @@ -48,6 +48,7 @@ flags: restart file -s, --threads N Run with *N* OpenMP threads -t, --track Write tracks for all particles (up to max_tracks) +-q, --verbosity V Set the output verbosity to *V* -v, --version Show version information -h, --help Show help message diff --git a/man/man1/openmc.1 b/man/man1/openmc.1 index 7826a759a..30e8b2ce4 100644 --- a/man/man1/openmc.1 +++ b/man/man1/openmc.1 @@ -39,6 +39,9 @@ Use \fIN\fP OpenMP threads. .B "\-t\fR, \fP\-\-track" Write tracks for all particles (up to max_tracks). .TP +.BI \-q " V" "\fR,\fP \-\-verbosity" " V" +Set the output verbosity to \fIV\fP. +.TP .B "\-v\fR, \fP\-\-version" Show version information. .TP diff --git a/src/finalize.cpp b/src/finalize.cpp index 9ee943409..344eaa1a0 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -142,7 +142,7 @@ int openmc_finalize() settings::uniform_source_sampling = false; settings::ufs_on = false; settings::urr_ptables_on = true; - settings::verbosity = 7; + settings::verbosity = -1; settings::weight_cutoff = 0.25; settings::weight_survive = 1.0; settings::weight_windows_file.clear(); diff --git a/src/initialize.cpp b/src/initialize.cpp index e2a5b9743..a2269ed1e 100644 --- a/src/initialize.cpp +++ b/src/initialize.cpp @@ -226,6 +226,15 @@ int parse_command_line(int argc, char* argv[]) i += 1; settings::n_particles = std::stoll(argv[i]); + } else if (arg == "-q" || arg == "--verbosity") { + i += 1; + settings::verbosity = std::stoi(argv[i]); + if (settings::verbosity > 10 || settings::verbosity < 1) { + auto msg = fmt::format("Invalid verbosity: {}.", settings::verbosity); + strcpy(openmc_err_msg, msg.c_str()); + return OPENMC_E_INVALID_ARGUMENT; + } + } else if (arg == "-e" || arg == "--event") { settings::event_based = true; } else if (arg == "-r" || arg == "--restart") { @@ -376,8 +385,10 @@ bool read_model_xml() auto settings_root = root.child("settings"); // Verbosity - if (check_for_node(settings_root, "verbosity")) { + if (check_for_node(settings_root, "verbosity") && settings::verbosity == -1) { settings::verbosity = std::stoi(get_node_value(settings_root, "verbosity")); + } else if (settings::verbosity == -1) { + settings::verbosity = 7; } // To this point, we haven't displayed any output since we didn't know what diff --git a/src/output.cpp b/src/output.cpp index 0a14e8843..80e2b10ab 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -281,6 +281,7 @@ void print_usage() " -t, --track Write tracks for all particles (up to " "max_tracks)\n" " -e, --event Run using event-based parallelism\n" + " -q, --verbosity Output verbosity\n" " -v, --version Show version information\n" " -h, --help Show this message\n"); } diff --git a/src/settings.cpp b/src/settings.cpp index d47e9b5e6..5b472468f 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -145,7 +145,7 @@ int trace_gen; int64_t trace_particle; vector> track_identifiers; int trigger_batch_interval {1}; -int verbosity {7}; +int verbosity {-1}; double weight_cutoff {0.25}; double weight_survive {1.0}; @@ -396,8 +396,10 @@ void read_settings_xml() xml_node root = doc.document_element(); // Verbosity - if (check_for_node(root, "verbosity")) { + if (check_for_node(root, "verbosity") && verbosity == -1) { verbosity = std::stoi(get_node_value(root, "verbosity")); + } else if (verbosity == -1) { + verbosity = 7; } // To this point, we haven't displayed any output since we didn't know what From d1183566383e38e96c97db195613c407f9a5c091 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 17 Dec 2025 00:10:07 -0600 Subject: [PATCH 180/373] Use MeshBase method to check replicated. Add header for replicated mesh (#3689) --- src/mesh.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/mesh.cpp b/src/mesh.cpp index 610d057cf..c3a2d4581 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -51,6 +51,7 @@ #include "libmesh/mesh_modification.h" #include "libmesh/mesh_tools.h" #include "libmesh/numeric_vector.h" +#include "libmesh/replicated_mesh.h" #endif #ifdef OPENMC_DAGMC_ENABLED @@ -3435,7 +3436,7 @@ LibMesh::LibMesh(hid_t group) : UnstructuredMesh(group) // create the mesh from a pointer to a libMesh Mesh LibMesh::LibMesh(libMesh::MeshBase& input_mesh, double length_multiplier) { - if (!dynamic_cast(&input_mesh)) { + if (!input_mesh.is_replicated()) { fatal_error("At present LibMesh tallies require a replicated mesh. Please " "ensure 'input_mesh' is a libMesh::ReplicatedMesh."); } From e0eb91b9551ecc97c7027b4dfe242fc63e4eedde Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 17 Dec 2025 21:44:53 +0100 Subject: [PATCH 181/373] using id_map in model.plot for more efficient plotting (#3678) --- openmc/model/model.py | 195 +++++++++++++++------------------ openmc/plots.py | 82 +++++++++++++- tests/unit_tests/test_model.py | 42 +++++++ 3 files changed, 211 insertions(+), 108 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index a9aaa481d..6e4c1c585 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -23,7 +23,7 @@ from openmc.dummy_comm import DummyCommunicator from openmc.executor import _process_CLI_arguments from openmc.checkvalue import check_type, check_value, PathLike from openmc.exceptions import InvalidIDError -from openmc.plots import add_plot_params, _BASIS_INDICES +from openmc.plots import add_plot_params, _BASIS_INDICES, id_map_to_rgb from openmc.utility_funcs import change_directory @@ -1114,13 +1114,12 @@ class Model: color_by: str = 'cell', colors: dict | None = None, seed: int | None = None, - openmc_exec: PathLike = 'openmc', axes=None, legend: bool = False, axis_units: str = 'cm', outline: bool | str = False, show_overlaps: bool = False, - overlap_color: Sequence[int] | str | None = None, + overlap_color: Sequence[int] | str = (255, 0, 0), n_samples: int | None = None, plane_tolerance: float = 1., legend_kwargs: dict | None = None, @@ -1132,7 +1131,6 @@ class Model: .. versionadded:: 0.15.1 """ - import matplotlib.image as mpimg import matplotlib.patches as mpatches import matplotlib.pyplot as plt @@ -1162,125 +1160,108 @@ class Model: y_min = (origin[y] - 0.5*width[1]) * axis_scaling_factor[axis_units] y_max = (origin[y] + 0.5*width[1]) * axis_scaling_factor[axis_units] - # Determine whether any materials contains macroscopic data and if so, - # set energy mode accordingly - _energy_mode = self.settings._energy_mode - for mat in self.geometry.get_all_materials().values(): - if mat._macroscopic is not None: - self.settings.energy_mode = 'multi-group' - break + # Get ID map from the C API + id_map = self.id_map( + origin=origin, + width=width, + pixels=pixels, + basis=basis, + color_overlaps=show_overlaps + ) - with TemporaryDirectory() as tmpdir: - _plot_seed = self.settings.plot_seed - if seed is not None: - self.settings.plot_seed = seed - - # Create plot object matching passed arguments + # Generate colors if not provided + if colors is None and seed is not None: + # Use the colorize method to generate random colors plot = openmc.SlicePlot() - plot.origin = origin - plot.width = width - plot.pixels = pixels - plot.basis = basis plot.color_by = color_by - plot.show_overlaps = show_overlaps - if overlap_color is not None: - plot.overlap_color = overlap_color - if colors is not None: - plot.colors = colors - self.plots.append(plot) + plot.colorize(self.geometry, seed=seed) + colors = plot.colors - # Run OpenMC in geometry plotting mode - self.plot_geometry(False, cwd=tmpdir, openmc_exec=openmc_exec) + # Convert ID map to RGB image + img = id_map_to_rgb( + id_map=id_map, + color_by=color_by, + colors=colors, + overlap_color=overlap_color + ) - # Undo changes to model - self.plots.pop() - self.settings._plot_seed = _plot_seed - self.settings._energy_mode = _energy_mode + # Create a figure sized such that the size of the axes within + # exactly matches the number of pixels specified + if axes is None: + px = 1/plt.rcParams['figure.dpi'] + fig, axes = plt.subplots() + axes.set_xlabel(xlabel) + axes.set_ylabel(ylabel) + params = fig.subplotpars + width_px = pixels[0]*px/(params.right - params.left) + height_px = pixels[1]*px/(params.top - params.bottom) + fig.set_size_inches(width_px, height_px) - # Read image from file - img_path = Path(tmpdir) / f'plot_{plot.id}.png' - if not img_path.is_file(): - img_path = img_path.with_suffix('.ppm') - img = mpimg.imread(str(img_path)) + if outline: + # Combine R, G, B values into a single int for contour detection + rgb = (img * 256).astype(int) + image_value = (rgb[..., 0] << 16) + \ + (rgb[..., 1] << 8) + (rgb[..., 2]) - # Create a figure sized such that the size of the axes within - # exactly matches the number of pixels specified - if axes is None: - px = 1/plt.rcParams['figure.dpi'] - fig, axes = plt.subplots() - axes.set_xlabel(xlabel) - axes.set_ylabel(ylabel) - params = fig.subplotpars - width = pixels[0]*px/(params.right - params.left) - height = pixels[1]*px/(params.top - params.bottom) - fig.set_size_inches(width, height) + # Set default arguments for contour() + if contour_kwargs is None: + contour_kwargs = {} + contour_kwargs.setdefault('colors', 'k') + contour_kwargs.setdefault('linestyles', 'solid') + contour_kwargs.setdefault('algorithm', 'serial') - if outline: - # Combine R, G, B values into a single int - rgb = (img * 256).astype(int) - image_value = (rgb[..., 0] << 16) + \ - (rgb[..., 1] << 8) + (rgb[..., 2]) + axes.contour( + image_value, + origin="upper", + levels=np.unique(image_value), + extent=(x_min, x_max, y_min, y_max), + **contour_kwargs + ) + + # If only showing outline, set the axis limits and aspect explicitly + if outline == 'only': + axes.set_xlim(x_min, x_max) + axes.set_ylim(y_min, y_max) + axes.set_aspect('equal') - # Set default arguments for contour() - if contour_kwargs is None: - contour_kwargs = {} - contour_kwargs.setdefault('colors', 'k') - contour_kwargs.setdefault('linestyles', 'solid') - contour_kwargs.setdefault('algorithm', 'serial') + # Add legend showing which colors represent which material or cell + if legend: + if colors is None or len(colors) == 0: + raise ValueError("Must pass 'colors' dictionary if you " + "are adding a legend via legend=True.") - axes.contour( - image_value, - origin="upper", - levels=np.unique(image_value), - extent=(x_min, x_max, y_min, y_max), - **contour_kwargs - ) + if color_by == "cell": + expected_key_type = openmc.Cell + else: + expected_key_type = openmc.Material - # add legend showing which colors represent which material - # or cell if that was requested - if legend: - if plot.colors == {}: - raise ValueError("Must pass 'colors' dictionary if you " - "are adding a legend via legend=True.") + patches = [] + for key, color in colors.items(): + if isinstance(key, int): + raise TypeError( + "Cannot use IDs in colors dict for auto legend.") + elif not isinstance(key, expected_key_type): + raise TypeError( + "Color dict key type does not match color_by") - if color_by == "cell": - expected_key_type = openmc.Cell + # this works whether we're doing cells or materials + label = key.name if key.name != '' else key.id + + # matplotlib takes RGB on 0-1 scale rather than 0-255 + if len(color) == 3 and not isinstance(color, str): + scaled_color = ( + color[0]/255, color[1]/255, color[2]/255) else: - expected_key_type = openmc.Material + scaled_color = color - patches = [] - for key, color in plot.colors.items(): + key_patch = mpatches.Patch(color=scaled_color, label=label) + patches.append(key_patch) - if isinstance(key, int): - raise TypeError( - "Cannot use IDs in colors dict for auto legend.") - elif not isinstance(key, expected_key_type): - raise TypeError( - "Color dict key type does not match color_by") - - # this works whether we're doing cells or materials - label = key.name if key.name != '' else key.id - - # matplotlib takes RGB on 0-1 scale rather than 0-255. at - # this point PlotBase has already checked that 3-tuple - # based colors are already valid, so if the length is three - # then we know it just needs to be converted to the 0-1 - # format. - if len(color) == 3 and not isinstance(color, str): - scaled_color = ( - color[0]/255, color[1]/255, color[2]/255) - else: - scaled_color = color - - key_patch = mpatches.Patch(color=scaled_color, label=label) - patches.append(key_patch) - - axes.legend(handles=patches, **legend_kwargs) - - # Plot image and return the axes - if outline != 'only': - axes.imshow(img, extent=(x_min, x_max, y_min, y_max), **kwargs) + axes.legend(handles=patches, **legend_kwargs) + # Plot image and return the axes + if outline != 'only': + axes.imshow(img, extent=(x_min, x_max, y_min, y_max), **kwargs) if n_samples: # Sample external source particles diff --git a/openmc/plots.py b/openmc/plots.py index cb722abc6..8b67d5cac 100644 --- a/openmc/plots.py +++ b/openmc/plots.py @@ -1,4 +1,4 @@ -from collections.abc import Iterable, Mapping +from collections.abc import Iterable, Mapping, Sequence from numbers import Integral, Real from pathlib import Path from textwrap import dedent @@ -355,6 +355,86 @@ def voxel_to_vtk(voxel_file: PathLike, output: PathLike = 'plot.vti'): return output +def id_map_to_rgb( + id_map: np.ndarray, + color_by: str = 'cell', + colors: dict | None = None, + overlap_color: Sequence[int] | str = (255, 0, 0) +) -> np.ndarray: + """Convert ID map array to RGB image array. + + Parameters + ---------- + id_map : numpy.ndarray + Array with shape (v_pixels, h_pixels, 3) containing cell IDs, + cell instances, and material IDs + color_by : {'cell', 'material'} + Whether to color by cell or material + colors : dict, optional + Dictionary mapping cells/materials to colors + overlap_color : sequence of int or str, optional + Color to use for overlaps. Defaults to red (255, 0, 0). + + Returns + ------- + numpy.ndarray + RGB image array with shape (v_pixels, h_pixels, 3) with values + in range [0, 1] for matplotlib + """ + # Initialize RGB array with white background (values between 0 and 1 for matplotlib) + img = np.ones(id_map.shape, dtype=float) + + # Get the appropriate index based on color_by + if color_by == 'cell': + id_index = 0 # Cell IDs are in the first channel + elif color_by == 'material': + id_index = 2 # Material IDs are in the third channel + else: + raise ValueError("color_by must be either 'cell' or 'material'") + + # Get all unique IDs in the plot + unique_ids = np.unique(id_map[:, :, id_index]) + + # Generate default colors if not provided + if colors is None: + colors = {} + + # Convert colors dict to use IDs as keys + color_map = {} + for key, color in colors.items(): + if isinstance(key, (openmc.Cell, openmc.Material)): + color_map[key.id] = color + else: + color_map[key] = color + + # Generate random colors for IDs not in color_map + rng = np.random.RandomState(1) + for uid in unique_ids: + if uid > 0 and uid not in color_map: + color_map[uid] = rng.randint(0, 256, (3,)) + + # Apply colors to each pixel + for uid in unique_ids: + if uid == -1: # Background/void + continue + elif uid == -3: # Overlap (only present if color_overlaps was True) + if isinstance(overlap_color, str): + rgb = _SVG_COLORS[overlap_color.lower()] + else: + rgb = overlap_color + mask = id_map[:, :, id_index] == uid + img[mask] = np.array(rgb) / 255.0 + elif uid in color_map: + color = color_map[uid] + if isinstance(color, str): + rgb = _SVG_COLORS[color.lower()] + else: + rgb = color + mask = id_map[:, :, id_index] == uid + img[mask] = np.array(rgb) / 255.0 + + return img + class PlotBase(IDManagerMixin): """ Parameters diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index d553af53c..3846ba4fb 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -7,6 +7,7 @@ import pytest import openmc import openmc.lib +from openmc.plots import id_map_to_rgb @pytest.fixture(scope='function') @@ -996,3 +997,44 @@ def test_keff_search(run_in_tmpdir): # Check that total_batches property works assert result.total_batches == sum(result.batches) assert result.total_batches > 0 + + +def test_id_map_to_rgb(): + """Test conversion of ID map to RGB image array.""" + # Create a simple model + mat = openmc.Material() + mat.set_density('g/cm3', 1.0) + mat.add_nuclide('Li7', 1.0) + + sphere = openmc.Sphere(r=5.0, boundary_type='vacuum') + cell = openmc.Cell(fill=mat, region=-sphere) + geometry = openmc.Geometry([cell]) + settings = openmc.Settings( + batches=10, particles=100, run_mode='fixed source' + ) + model = openmc.Model(geometry, settings=settings) + + id_data = np.zeros((10, 10, 3), dtype=np.int32) + id_data[:, :, 0] = cell.id # Cell IDs + id_data[:, :, 2] = mat.id # Material IDs + + # Test color_by with default colors + for color_by in ['cell', 'material']: + rgb = id_map_to_rgb(id_data, color_by=color_by) + assert rgb.shape == (10, 10, 3) + assert rgb.dtype == float + assert np.all((rgb >= 0) & (rgb <= 1)) # RGB values in [0, 1] + + # Test with custom colors + colors = {cell.id: (255, 0, 0)} # Red + rgb_custom = id_map_to_rgb(id_data, color_by='cell', colors=colors) + assert np.allclose(rgb_custom, [1.0, 0.0, 0.0]) # All pixels should be red + + # Test with overlaps + id_data_overlap = id_data.copy() + id_data_overlap[5:, 5:, 0] = -3 # Mark some pixels as overlaps + rgb_overlap = id_map_to_rgb( + id_data_overlap, overlap_color=(0, 255, 0) + ) + # Check that overlap region is green + assert np.allclose(rgb_overlap[5:, 5:], [0.0, 1.0, 0.0]) From a230b86128f58e093e4cba4f499efdfd5d90cdc9 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 18 Dec 2025 17:56:43 +0200 Subject: [PATCH 182/373] Fix mcpl dependency in test (#3691) --- tests/unit_tests/test_collision_track.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tests/unit_tests/test_collision_track.py b/tests/unit_tests/test_collision_track.py index 9bc6a8c15..25344a3bd 100644 --- a/tests/unit_tests/test_collision_track.py +++ b/tests/unit_tests/test_collision_track.py @@ -5,6 +5,7 @@ import openmc import pytest import h5py import numpy as np +import shutil from tests.testing_harness import CollisionTrackTestHarness as ctt @@ -109,6 +110,7 @@ def test_particle_location(run_in_tmpdir, model): assert False +@pytest.mark.skipif(shutil.which("mcpl-config") is None, reason="MCPL is not available.") def test_format_similarity(run_in_tmpdir, model): model.settings.collision_track = {"max_collisions": 200, "reactions": ['elastic'], "cell_ids": [1, 2], "mcpl": False} From a2fd6cc57e7f0bce55b90e57e8d1a28d84bca5d4 Mon Sep 17 00:00:00 2001 From: Zoe Prieto <101403129+zoeprieto@users.noreply.github.com> Date: Sat, 20 Dec 2025 01:56:13 -0300 Subject: [PATCH 183/373] Support rotation in MeshFilter (#3176) Co-authored-by: Jonathan Shimwell Co-authored-by: Patrick Shriwise --- include/openmc/tallies/filter_mesh.h | 8 + openmc/filter.py | 43 +++ openmc/lib/filter.py | 40 +++ src/cell.cpp | 2 +- src/tallies/filter_mesh.cpp | 92 +++++++ src/weight_windows.cpp | 3 +- .../filter_rotations/__init__.py | 0 .../filter_rotations/inputs_true.dat | 59 +++++ .../filter_rotations/results_true.dat | 244 ++++++++++++++++++ .../regression_tests/filter_rotations/test.py | 72 ++++++ tests/unit_tests/test_filter_mesh.py | 26 ++ tests/unit_tests/test_lib.py | 7 + 12 files changed, 594 insertions(+), 2 deletions(-) create mode 100644 tests/regression_tests/filter_rotations/__init__.py create mode 100644 tests/regression_tests/filter_rotations/inputs_true.dat create mode 100644 tests/regression_tests/filter_rotations/results_true.dat create mode 100644 tests/regression_tests/filter_rotations/test.py diff --git a/include/openmc/tallies/filter_mesh.h b/include/openmc/tallies/filter_mesh.h index 4c9460d2e..c35a477fe 100644 --- a/include/openmc/tallies/filter_mesh.h +++ b/include/openmc/tallies/filter_mesh.h @@ -51,6 +51,12 @@ public: virtual bool translated() const { return translated_; } + virtual void set_rotation(const vector& rotation); + + virtual const vector& rotation() const { return rotation_; } + + virtual bool rotated() const { return rotated_; } + protected: //---------------------------------------------------------------------------- // Data members @@ -58,6 +64,8 @@ protected: int32_t mesh_; //!< Index of the mesh bool translated_ {false}; //!< Whether or not the filter is translated Position translation_ {0.0, 0.0, 0.0}; //!< Filter translation + bool rotated_ {false}; //!< Whether or not the filter is rotated + vector rotation_; //!< Filter rotation }; } // namespace openmc diff --git a/openmc/filter.py b/openmc/filter.py index 550146f85..39844798d 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -833,6 +833,25 @@ class MeshFilter(Filter): translation : Iterable of float This array specifies a vector that is used to translate (shift) the mesh for this filter + rotation : Iterable of float + This array specifies the angles in degrees about the x, y, and z axes + that the mesh should be rotated. The rotation applied is an intrinsic + rotation with specified Tait-Bryan angles. That is to say, if the angles + are :math:`(\phi, \theta, \psi)`, then the rotation matrix applied is + :math:`R_z(\psi) R_y(\theta) R_x(\phi)` or + + .. math:: + + \left [ \begin{array}{ccc} \cos\theta \cos\psi & -\cos\phi \sin\psi + + \sin\phi \sin\theta \cos\psi & \sin\phi \sin\psi + \cos\phi + \sin\theta \cos\psi \\ \cos\theta \sin\psi & \cos\phi \cos\psi + + \sin\phi \sin\theta \sin\psi & -\sin\phi \cos\psi + \cos\phi + \sin\theta \sin\psi \\ -\sin\theta & \sin\phi \cos\theta & \cos\phi + \cos\theta \end{array} \right ] + + A rotation matrix can also be specified directly by setting this + attribute to a nested list (or 2D numpy array) that specifies each + element of the matrix. bins : list of tuple A list of mesh indices for each filter bin, e.g. [(1, 1, 1), (2, 1, 1), ...] @@ -845,6 +864,7 @@ class MeshFilter(Filter): self.mesh = mesh self.id = filter_id self._translation = None + self._rotation = None def __hash__(self): string = type(self).__name__ + '\n' @@ -856,6 +876,7 @@ class MeshFilter(Filter): string += '{: <16}=\t{}\n'.format('\tMesh ID', self.mesh.id) string += '{: <16}=\t{}\n'.format('\tID', self.id) string += '{: <16}=\t{}\n'.format('\tTranslation', self.translation) + string += '{: <16}=\t{}\n'.format('\tRotation', self.rotation) return string @classmethod @@ -879,6 +900,10 @@ class MeshFilter(Filter): if translation: out.translation = translation[()] + rotation = group.get('rotation') + if rotation: + out.rotation = rotation[()] + return out @property @@ -911,6 +936,15 @@ class MeshFilter(Filter): cv.check_length('mesh filter translation', t, 3) self._translation = np.asarray(t) + @property + def rotation(self): + return self._rotation + + @rotation.setter + def rotation(self, rotation): + cv.check_length('mesh filter rotation', rotation, 3) + self._rotation = np.asarray(rotation) + def can_merge(self, other): # Mesh filters cannot have more than one bin return False @@ -996,6 +1030,8 @@ class MeshFilter(Filter): subelement.text = str(self.mesh.id) if self.translation is not None: element.set('translation', ' '.join(map(str, self.translation))) + if self.rotation is not None: + element.set('rotation', ' '.join(map(str, self.rotation.ravel()))) return element @classmethod @@ -1008,6 +1044,13 @@ class MeshFilter(Filter): translation = get_elem_list(elem, "translation", float) or [] if translation: out.translation = translation + + rotation = get_elem_list(elem, 'rotation', float) or [] + if rotation: + if len(rotation) == 3: + out.rotation = rotation + elif len(rotation) == 9: + out.rotation = np.array(rotation).reshape(3, 3) return out diff --git a/openmc/lib/filter.py b/openmc/lib/filter.py index 55b681d89..5cf496107 100644 --- a/openmc/lib/filter.py +++ b/openmc/lib/filter.py @@ -97,6 +97,14 @@ _dll.openmc_mesh_filter_get_translation.errcheck = _error_handler _dll.openmc_mesh_filter_set_translation.argtypes = [c_int32, POINTER(c_double*3)] _dll.openmc_mesh_filter_set_translation.restype = c_int _dll.openmc_mesh_filter_set_translation.errcheck = _error_handler +_dll.openmc_mesh_filter_get_rotation.argtypes = [c_int32, POINTER(c_double), + POINTER(c_size_t)] +_dll.openmc_mesh_filter_get_rotation.restype = c_int +_dll.openmc_mesh_filter_get_rotation.errcheck = _error_handler +_dll.openmc_mesh_filter_set_rotation.argtypes = [ + c_int32, POINTER(c_double), c_size_t] +_dll.openmc_mesh_filter_set_rotation.restype = c_int +_dll.openmc_mesh_filter_set_rotation.errcheck = _error_handler _dll.openmc_meshborn_filter_get_mesh.argtypes = [c_int32, POINTER(c_int32)] _dll.openmc_meshborn_filter_get_mesh.restype = c_int _dll.openmc_meshborn_filter_get_mesh.errcheck = _error_handler @@ -393,6 +401,10 @@ class MeshFilter(Filter): Mesh used for the filter translation : Iterable of float 3-D coordinates of the translation vector + rotation : Iterable of float + The rotation matrix or angles of the filter mesh. This can either be + a fully specified 3 x 3 rotation matrix or an Iterable of length 3 + with the angles in degrees about the x, y, and z axes, respectively. """ filter_type = 'mesh' @@ -422,6 +434,34 @@ class MeshFilter(Filter): def translation(self, translation): _dll.openmc_mesh_filter_set_translation(self._index, (c_double*3)(*translation)) + @property + def rotation(self): + rotation_data = np.zeros(12) + rot_size = c_size_t() + + _dll.openmc_mesh_filter_get_rotation( + self._index, rotation_data.ctypes.data_as(POINTER(c_double)), + rot_size) + rot_size = rot_size.value + + if rot_size == 9: + return rotation_data[:rot_size].shape(3, 3) + elif rot_size in (0, 12): + # If size is 0, rotation_data[9:] will be zeros. This indicates no + # rotation and is the most straightforward way to always return + # an iterable of floats + return rotation_data[9:] + else: + raise ValueError( + f'Invalid size of rotation matrix: {rot_size}') + + @rotation.setter + def rotation(self, rotation_data): + flat_rotation = np.asarray(rotation_data, dtype=float).flatten() + + _dll.openmc_mesh_filter_set_rotation( + self._index, flat_rotation.ctypes.data_as(POINTER(c_double)), + c_size_t(len(flat_rotation))) class MeshBornFilter(Filter): """MeshBorn filter stored internally. diff --git a/src/cell.cpp b/src/cell.cpp index e2479994a..fd459cdcc 100644 --- a/src/cell.cpp +++ b/src/cell.cpp @@ -57,7 +57,7 @@ void Cell::set_rotation(const vector& rot) fatal_error(fmt::format("Non-3D rotation vector applied to cell {}", id_)); } - // Compute and store the rotation matrix. + // Compute and store the inverse rotation matrix for the angles given. rotation_.clear(); rotation_.reserve(rot.size() == 9 ? 9 : 12); if (rot.size() == 3) { diff --git a/src/tallies/filter_mesh.cpp b/src/tallies/filter_mesh.cpp index 4edfbec4b..a0698992d 100644 --- a/src/tallies/filter_mesh.cpp +++ b/src/tallies/filter_mesh.cpp @@ -6,6 +6,7 @@ #include "openmc/constants.h" #include "openmc/error.h" #include "openmc/mesh.h" +#include "openmc/position.h" #include "openmc/xml_interface.h" namespace openmc { @@ -30,6 +31,10 @@ void MeshFilter::from_xml(pugi::xml_node node) if (check_for_node(node, "translation")) { set_translation(get_node_array(node, "translation")); } + // Read the rotation transform. + if (check_for_node(node, "rotation")) { + set_rotation(get_node_array(node, "rotation")); + } } void MeshFilter::get_all_bins( @@ -45,6 +50,12 @@ void MeshFilter::get_all_bins( last_r -= translation(); r -= translation(); } + // apply rotation if present + if (!rotation_.empty()) { + last_r = last_r.rotate(rotation_); + r = r.rotate(rotation_); + u = u.rotate(rotation_); + } if (estimator != TallyEstimator::TRACKLENGTH) { auto bin = model::meshes[mesh_]->get_bin(r); @@ -65,6 +76,9 @@ void MeshFilter::to_statepoint(hid_t filter_group) const if (translated_) { write_dataset(filter_group, "translation", translation_); } + if (rotated_) { + write_dataset(filter_group, "rotation", rotation_); + } } std::string MeshFilter::text_label(int bin) const @@ -93,6 +107,40 @@ void MeshFilter::set_translation(const double translation[3]) this->set_translation({translation[0], translation[1], translation[2]}); } +void MeshFilter::set_rotation(const vector& rot) +{ + rotated_ = true; + + // Compute and store the inverse rotation matrix for the angles given. + rotation_.clear(); + rotation_.reserve(rot.size() == 9 ? 9 : 12); + if (rot.size() == 3) { + double phi = -rot[0] * PI / 180.0; + double theta = -rot[1] * PI / 180.0; + double psi = -rot[2] * PI / 180.0; + rotation_.push_back(std::cos(theta) * std::cos(psi)); + rotation_.push_back(-std::cos(phi) * std::sin(psi) + + std::sin(phi) * std::sin(theta) * std::cos(psi)); + rotation_.push_back(std::sin(phi) * std::sin(psi) + + std::cos(phi) * std::sin(theta) * std::cos(psi)); + rotation_.push_back(std::cos(theta) * std::sin(psi)); + rotation_.push_back(std::cos(phi) * std::cos(psi) + + std::sin(phi) * std::sin(theta) * std::sin(psi)); + rotation_.push_back(-std::sin(phi) * std::cos(psi) + + std::cos(phi) * std::sin(theta) * std::sin(psi)); + rotation_.push_back(-std::sin(theta)); + rotation_.push_back(std::sin(phi) * std::cos(theta)); + rotation_.push_back(std::cos(phi) * std::cos(theta)); + + // When user specifies angles, write them at end of vector + rotation_.push_back(rot[0]); + rotation_.push_back(rot[1]); + rotation_.push_back(rot[2]); + } else { + std::copy(rot.begin(), rot.end(), std::back_inserter(rotation_)); + } +} + //============================================================================== // C-API functions //============================================================================== @@ -201,4 +249,48 @@ extern "C" int openmc_mesh_filter_set_translation( return 0; } +//! Return the rotation matrix of a mesh filter +extern "C" int openmc_mesh_filter_get_rotation( + int32_t index, double rot[], size_t* n) +{ + // Make sure this is a valid index to an allocated filter + if (int err = verify_filter(index)) + return err; + + // Check the filter type + const auto& filter = model::tally_filters[index]; + if (filter->type() != FilterType::MESH) { + set_errmsg("Tried to get a rotation from a non-mesh filter."); + return OPENMC_E_INVALID_TYPE; + } + // Get rotation from the mesh filter and set value + auto mesh_filter = dynamic_cast(filter.get()); + *n = mesh_filter->rotation().size(); + std::memcpy(rot, mesh_filter->rotation().data(), + *n * sizeof(mesh_filter->rotation()[0])); + return 0; +} + +//! Set the flattened rotation matrix of a mesh filter +extern "C" int openmc_mesh_filter_set_rotation( + int32_t index, const double rot[], size_t rot_len) +{ + // Make sure this is a valid index to an allocated filter + if (int err = verify_filter(index)) + return err; + + const auto& filter = model::tally_filters[index]; + // Check the filter type + if (filter->type() != FilterType::MESH) { + set_errmsg("Tried to set a rotation from a non-mesh filter."); + return OPENMC_E_INVALID_TYPE; + } + + // Get a pointer to the filter and downcast + auto mesh_filter = dynamic_cast(filter.get()); + std::vector vec_rot(rot, rot + rot_len); + mesh_filter->set_rotation(vec_rot); + return 0; +} + } // namespace openmc diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 9333800bc..4838e4591 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -933,7 +933,8 @@ void WeightWindowsGenerator::create_tally() for (const auto& f : model::tally_filters) { if (f->type() == FilterType::MESH) { const auto* mesh_filter = dynamic_cast(f.get()); - if (mesh_filter->mesh() == mesh_idx && !mesh_filter->translated()) { + if (mesh_filter->mesh() == mesh_idx && !mesh_filter->translated() && + !mesh_filter->rotated()) { ww_tally->add_filter(f.get()); found_mesh_filter = true; break; diff --git a/tests/regression_tests/filter_rotations/__init__.py b/tests/regression_tests/filter_rotations/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/filter_rotations/inputs_true.dat b/tests/regression_tests/filter_rotations/inputs_true.dat new file mode 100644 index 000000000..1ad2b9e86 --- /dev/null +++ b/tests/regression_tests/filter_rotations/inputs_true.dat @@ -0,0 +1,59 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 1000 + 5 + 0 + + + + 3 4 5 + -9 -9 -9 + 9 9 9 + + + 3 4 5 + -9 -9 -9 + 9 9 9 + + + 1 + + + 2 + + + 1 + total + + + 2 + total + + + diff --git a/tests/regression_tests/filter_rotations/results_true.dat b/tests/regression_tests/filter_rotations/results_true.dat new file mode 100644 index 000000000..5c8b83b76 --- /dev/null +++ b/tests/regression_tests/filter_rotations/results_true.dat @@ -0,0 +1,244 @@ +k-combined: +7.729082E-01 3.775399E-02 +tally 1: +5.296804E-02 +5.661701E-04 +8.356446E-02 +1.412139E-03 +5.041335E-02 +5.143568E-04 +1.299348E-01 +3.467618E-03 +3.929702E-01 +3.147038E-02 +1.379707E-01 +3.888484E-03 +1.405034E-01 +4.473799E-03 +3.785796E-01 +2.940585E-02 +1.422010E-01 +4.113723E-03 +5.647073E-02 +6.735251E-04 +7.911154E-02 +1.329137E-03 +5.160755E-02 +5.361448E-04 +6.669424E-02 +9.090832E-04 +1.008621E-01 +2.134534E-03 +6.808932E-02 +9.355993E-04 +1.873006E-01 +7.135961E-03 +6.221575E-01 +7.819842E-02 +1.856653E-01 +6.954762E-03 +2.014929E-01 +8.327845E-03 +5.853251E-01 +6.945708E-02 +1.709645E-01 +5.917124E-03 +7.214913E-02 +1.058962E-03 +1.027720E-01 +2.138475E-03 +6.099853E-02 +7.493941E-04 +6.892071E-02 +9.630680E-04 +1.035459E-01 +2.173883E-03 +6.973870E-02 +9.904237E-04 +2.125703E-01 +9.112659E-03 +9.012205E-01 +2.163546E-01 +2.066426E-01 +8.617414E-03 +2.258950E-01 +1.039607E-02 +9.476792E-01 +2.350708E-01 +2.225585E-01 +1.017898E-02 +7.111503E-02 +1.036847E-03 +1.117012E-01 +2.530040E-03 +6.870474E-02 +9.551035E-04 +5.738897E-02 +6.699030E-04 +9.522335E-02 +1.835769E-03 +6.570917E-02 +8.656870E-04 +1.945592E-01 +7.593336E-03 +5.514753E-01 +6.122981E-02 +2.144202E-01 +9.421739E-03 +1.971631E-01 +7.944046E-03 +6.088996E-01 +7.442954E-02 +1.965447E-01 +7.765628E-03 +7.005494E-02 +1.012891E-03 +1.010633E-01 +2.084095E-03 +6.145926E-02 +7.694351E-04 +4.999479E-02 +5.129164E-04 +7.238243E-02 +1.062921E-03 +4.902309E-02 +4.852193E-04 +1.324655E-01 +3.642431E-03 +3.305312E-01 +2.265726E-02 +1.332993E-01 +3.728385E-03 +1.547469E-01 +4.894837E-03 +3.625944E-01 +2.747313E-02 +1.435761E-01 +4.334405E-03 +5.789603E-02 +7.065383E-04 +7.589559E-02 +1.205386E-03 +5.210018E-02 +5.790843E-04 +tally 2: +4.597932E-02 +4.246849E-04 +8.494738E-02 +1.467238E-03 +5.155072E-02 +5.373129E-04 +1.479395E-01 +4.468164E-03 +3.931843E-01 +3.141943E-02 +1.264081E-01 +3.243689E-03 +1.229742E-01 +3.276501E-03 +3.768427E-01 +2.927971E-02 +1.574908E-01 +5.079304E-03 +5.621044E-02 +6.877866E-04 +8.490616E-02 +1.510673E-03 +4.709600E-02 +4.576632E-04 +5.382674E-02 +5.890600E-04 +1.116560E-01 +2.599817E-03 +6.648634E-02 +8.862677E-04 +1.996861E-01 +8.137198E-03 +6.218616E-01 +7.805532E-02 +1.672379E-01 +5.667797E-03 +1.841275E-01 +6.936896E-03 +5.887874E-01 +7.031665E-02 +1.872574E-01 +7.086584E-03 +7.574698E-02 +1.160992E-03 +1.100173E-01 +2.453972E-03 +5.427866E-02 +5.955556E-04 +5.644318E-02 +6.503634E-04 +1.058628E-01 +2.254338E-03 +8.012794E-02 +1.297032E-03 +2.292757E-01 +1.064490E-02 +9.001874E-01 +2.153097E-01 +1.921874E-01 +7.537343E-03 +2.058642E-01 +8.537136E-03 +9.442653E-01 +2.359241E-01 +2.419900E-01 +1.202201E-02 +7.563876E-02 +1.169874E-03 +1.165428E-01 +2.750405E-03 +5.646354E-02 +6.408683E-04 +4.963879E-02 +4.975915E-04 +1.005478E-01 +2.046400E-03 +7.041191E-02 +1.002590E-03 +1.959123E-01 +7.727902E-03 +5.625596E-01 +6.366248E-02 +1.987313E-01 +8.108832E-03 +1.922194E-01 +7.602752E-03 +6.062527E-01 +7.384124E-02 +2.039506E-01 +8.379010E-03 +7.019905E-02 +1.034239E-03 +1.081383E-01 +2.344040E-03 +5.125142E-02 +5.430397E-04 +4.230495E-02 +3.666730E-04 +7.722275E-02 +1.208856E-03 +4.998937E-02 +5.049355E-04 +1.461632E-01 +4.456332E-03 +3.315459E-01 +2.288314E-02 +1.238273E-01 +3.205844E-03 +1.355317E-01 +3.754923E-03 +3.646520E-01 +2.766067E-02 +1.543013E-01 +5.044487E-03 +6.082173E-02 +7.636985E-04 +8.490569E-02 +1.506309E-03 +4.046126E-02 +3.495832E-04 diff --git a/tests/regression_tests/filter_rotations/test.py b/tests/regression_tests/filter_rotations/test.py new file mode 100644 index 000000000..f5d63d6b4 --- /dev/null +++ b/tests/regression_tests/filter_rotations/test.py @@ -0,0 +1,72 @@ +import numpy as np + +import openmc +import pytest + +from tests.testing_harness import PyAPITestHarness + + +@pytest.fixture +def model(): + + model = openmc.model.Model() + + fuel = openmc.Material() + fuel.set_density('g/cm3', 10.0) + fuel.add_nuclide('U235', 1.0) + zr = openmc.Material() + zr.set_density('g/cm3', 1.0) + zr.add_nuclide('Zr90', 1.0) + model.materials.extend([fuel, zr]) + + box1 = openmc.model.RectangularPrism(10.0, 10.0) + box2 = openmc.model.RectangularPrism(20.0, 20.0, boundary_type='reflective') + top = openmc.ZPlane(z0=10.0, boundary_type='vacuum') + bottom = openmc.ZPlane(z0=-10.0, boundary_type='vacuum') + cell1 = openmc.Cell(fill=fuel, region=-box1 & +bottom & -top) + cell2 = openmc.Cell(fill=zr, region=+box1 & -box2 & +bottom & -top) + model.geometry = openmc.Geometry([cell1, cell2]) + + model.settings.batches = 5 + model.settings.inactive = 0 + model.settings.particles = 1000 + + rotation = np.array((0, 0, 10)) + + llc = np.array([-9, -9, -9]) + urc = np.array([9, 9, 9]) + + mesh_dims = (3, 4, 5) + + filters = [] + + # un-rotated meshes + reg_mesh = openmc.RegularMesh() + reg_mesh.dimension = mesh_dims + reg_mesh.lower_left = llc + reg_mesh.upper_right = urc + + filters.append(openmc.MeshFilter(reg_mesh)) + + # rotated meshes + rotated_reg_mesh = openmc.RegularMesh() + rotated_reg_mesh.dimension = mesh_dims + rotated_reg_mesh.lower_left = llc + rotated_reg_mesh.upper_right = urc + + filters.append(openmc.MeshFilter(rotated_reg_mesh)) + filters[-1].rotation = rotation + + # Create tallies + for f in filters: + tally = openmc.Tally() + tally.filters = [f] + tally.scores = ['total'] + model.tallies.append(tally) + + return model + + +def test_filter_mesh_rotations(model): + harness = PyAPITestHarness('statepoint.5.h5', model) + harness.main() diff --git a/tests/unit_tests/test_filter_mesh.py b/tests/unit_tests/test_filter_mesh.py index a8bd4996d..faa43af47 100644 --- a/tests/unit_tests/test_filter_mesh.py +++ b/tests/unit_tests/test_filter_mesh.py @@ -259,3 +259,29 @@ def test_get_reshaped_data(run_in_tmpdir): assert data1.shape == (2, 19*3*2, 1, 1) assert data2.shape == (2, 19, 3, 2, 1, 1) + +def test_mesh_filter_rotation_roundtrip(run_in_tmpdir): + """Test that MeshFilter rotation works as expected""" + + + mesh = openmc.RegularMesh() + mesh.lower_left = [-10, -10, -10] + mesh.upper_right = [10, 10, 10] + mesh.dimension = [2, 3, 4] + + # check that rotatoin is round-tripped correctly for a set of angles + mesh_filter = openmc.MeshFilter(mesh) + mesh_filter.rotation = [0, 0, 90] # Rotate around z-axis by 90 degrees + + elem = mesh_filter.to_xml_element() + mesh_filter_xml = openmc.MeshFilter.from_xml_element(elem, meshes={mesh.id: mesh}) + assert all(mesh_filter_xml.rotation == mesh_filter.rotation) + + # check that rotation matrix is round-tripped correctly for a rotation matrix + mesh_filter.rotation = np.array([[0.7071, 0, 0.7071], + [0, 1, 0], + [-0.7071, 0, 0.7071]]) + + elem = mesh_filter.to_xml_element() + mesh_filter_xml = openmc.MeshFilter.from_xml_element(elem, meshes={mesh.id: mesh}) + assert np.allclose(mesh_filter_xml.rotation, mesh_filter.rotation) diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index eb4dc3dce..e5a4d198e 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -608,6 +608,13 @@ def test_regular_mesh(lib_init): assert isinstance(mesh, openmc.lib.RegularMesh) assert mesh_id == mesh.id + rotation = (180.0, 0.0, 0.0) + + mf = openmc.lib.MeshFilter(mesh) + assert mf.mesh == mesh + mf.rotation = rotation + assert np.allclose(mf.rotation, rotation) + translation = (1.0, 2.0, 3.0) mf = openmc.lib.MeshFilter(mesh) From 3f06a42abb89a9b09cb3f2e86680a31bae90cc08 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Tue, 23 Dec 2025 22:18:59 +0200 Subject: [PATCH 184/373] Refactor get_energy_index to prevent repetition (#3686) --- include/openmc/math_functions.h | 11 +++++++++++ src/distribution_angle.cpp | 18 +++--------------- src/math_functions.cpp | 15 +++++++++++++++ src/secondary_correlated.cpp | 16 +++------------- src/secondary_kalbach.cpp | 16 +++------------- src/secondary_thermal.cpp | 15 +-------------- 6 files changed, 36 insertions(+), 55 deletions(-) diff --git a/include/openmc/math_functions.h b/include/openmc/math_functions.h index c30ef7558..0d960c33d 100644 --- a/include/openmc/math_functions.h +++ b/include/openmc/math_functions.h @@ -9,6 +9,7 @@ #include #include "openmc/position.h" +#include "openmc/search.h" namespace openmc { @@ -200,5 +201,15 @@ std::complex faddeeva(std::complex z); //! \return Derivative of Faddeeva function evaluated at z std::complex w_derivative(std::complex z, int order); +//! Helper function to get index and interpolation function on an incident +//! energy grid +//! +//! \param energies energy grid +//! \param E incident energy +//! \param i grid index +//! \param f interpolation factor +void get_energy_index( + const vector& energies, double E, int& i, double& f); + } // namespace openmc #endif // OPENMC_MATH_FUNCTIONS_H diff --git a/src/distribution_angle.cpp b/src/distribution_angle.cpp index 5e92b794a..a571b2a5f 100644 --- a/src/distribution_angle.cpp +++ b/src/distribution_angle.cpp @@ -7,6 +7,7 @@ #include "openmc/endf.h" #include "openmc/hdf5_interface.h" +#include "openmc/math_functions.h" #include "openmc/random_lcg.h" #include "openmc/search.h" #include "openmc/vector.h" // for vector @@ -64,23 +65,10 @@ AngleDistribution::AngleDistribution(hid_t group) double AngleDistribution::sample(double E, uint64_t* seed) const { - // Determine number of incoming energies - auto n = energy_.size(); - - // Find energy bin and calculate interpolation factor -- if the energy is - // outside the range of the tabulated energies, choose the first or last bins + // Find energy bin and calculate interpolation factor int i; double r; - if (E < energy_[0]) { - i = 0; - r = 0.0; - } else if (E > energy_[n - 1]) { - i = n - 2; - r = 1.0; - } else { - i = lower_bound_index(energy_.begin(), energy_.end(), E); - r = (E - energy_[i]) / (energy_[i + 1] - energy_[i]); - } + get_energy_index(energy_, E, i, r); // Sample between the ith and (i+1)th bin if (r > prn(seed)) diff --git a/src/math_functions.cpp b/src/math_functions.cpp index 5469b56c8..9473f928b 100644 --- a/src/math_functions.cpp +++ b/src/math_functions.cpp @@ -919,4 +919,19 @@ std::complex w_derivative(std::complex z, int order) } } +// Helper function to get index and interpolation function on an incident energy +// grid +void get_energy_index( + const vector& energies, double E, int& i, double& f) +{ + // Get index and interpolation factor for linear-linear energy grid + i = 0; + f = 0.0; + if (E >= energies.front()) { + i = lower_bound_index(energies.begin(), energies.end(), E); + if (i + 1 < energies.size()) + f = (E - energies[i]) / (energies[i + 1] - energies[i]); + } +} + } // namespace openmc diff --git a/src/secondary_correlated.cpp b/src/secondary_correlated.cpp index 0e4891dd3..3f26fdb01 100644 --- a/src/secondary_correlated.cpp +++ b/src/secondary_correlated.cpp @@ -10,6 +10,7 @@ #include "openmc/endf.h" #include "openmc/hdf5_interface.h" +#include "openmc/math_functions.h" #include "openmc/random_lcg.h" #include "openmc/search.h" @@ -156,21 +157,10 @@ CorrelatedAngleEnergy::CorrelatedAngleEnergy(hid_t group) void CorrelatedAngleEnergy::sample( double E_in, double& E_out, double& mu, uint64_t* seed) const { - // Find energy bin and calculate interpolation factor -- if the energy is - // outside the range of the tabulated energies, choose the first or last bins - auto n_energy_in = energy_.size(); + // Find energy bin and calculate interpolation factor int i; double r; - if (E_in < energy_[0]) { - i = 0; - r = 0.0; - } else if (E_in > energy_[n_energy_in - 1]) { - i = n_energy_in - 2; - r = 1.0; - } else { - i = lower_bound_index(energy_.begin(), energy_.end(), E_in); - r = (E_in - energy_[i]) / (energy_[i + 1] - energy_[i]); - } + get_energy_index(energy_, E_in, i, r); // Sample between the ith and [i+1]th bin int l = r > prn(seed) ? i + 1 : i; diff --git a/src/secondary_kalbach.cpp b/src/secondary_kalbach.cpp index 4a7878343..6ac91e665 100644 --- a/src/secondary_kalbach.cpp +++ b/src/secondary_kalbach.cpp @@ -9,6 +9,7 @@ #include "xtensor/xview.hpp" #include "openmc/hdf5_interface.h" +#include "openmc/math_functions.h" #include "openmc/random_dist.h" #include "openmc/random_lcg.h" #include "openmc/search.h" @@ -117,21 +118,10 @@ KalbachMann::KalbachMann(hid_t group) void KalbachMann::sample( double E_in, double& E_out, double& mu, uint64_t* seed) const { - // Find energy bin and calculate interpolation factor -- if the energy is - // outside the range of the tabulated energies, choose the first or last bins - auto n_energy_in = energy_.size(); + // Find energy bin and calculate interpolation factor int i; double r; - if (E_in < energy_[0]) { - i = 0; - r = 0.0; - } else if (E_in > energy_[n_energy_in - 1]) { - i = n_energy_in - 2; - r = 1.0; - } else { - i = lower_bound_index(energy_.begin(), energy_.end(), E_in); - r = (E_in - energy_[i]) / (energy_[i + 1] - energy_[i]); - } + get_energy_index(energy_, E_in, i, r); // Sample between the ith and [i+1]th bin int l = r > prn(seed) ? i + 1 : i; diff --git a/src/secondary_thermal.cpp b/src/secondary_thermal.cpp index 8b9e8737c..030d398aa 100644 --- a/src/secondary_thermal.cpp +++ b/src/secondary_thermal.cpp @@ -1,6 +1,7 @@ #include "openmc/secondary_thermal.h" #include "openmc/hdf5_interface.h" +#include "openmc/math_functions.h" #include "openmc/random_lcg.h" #include "openmc/search.h" @@ -11,20 +12,6 @@ namespace openmc { -// Helper function to get index on incident energy grid -void get_energy_index( - const vector& energies, double E, int& i, double& f) -{ - // Get index and interpolation factor for elastic grid - i = 0; - f = 0.0; - if (E >= energies.front()) { - i = lower_bound_index(energies.begin(), energies.end(), E); - if (i + 1 < energies.size()) - f = (E - energies[i]) / (energies[i + 1] - energies[i]); - } -} - //============================================================================== // CoherentElasticAE implementation //============================================================================== From 92d7fdb199032f89ed15533da87050ff90a5a55a Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 30 Dec 2025 22:31:53 -0500 Subject: [PATCH 185/373] Use min/max position members in C++ BoundingBox class (#3699) --- include/openmc/bounding_box.h | 46 +++++++++++++++++++---------------- include/openmc/mesh.h | 4 +-- src/cell.cpp | 12 ++++----- src/dagmc.cpp | 2 +- src/geometry.cpp | 12 ++++----- src/mesh.cpp | 27 ++++++++++---------- src/surface.cpp | 28 ++++++++++----------- src/universe.cpp | 2 +- 8 files changed, 68 insertions(+), 65 deletions(-) diff --git a/include/openmc/bounding_box.h b/include/openmc/bounding_box.h index d02d92cb4..4fabe1b70 100644 --- a/include/openmc/bounding_box.h +++ b/include/openmc/bounding_box.h @@ -13,12 +13,19 @@ namespace openmc { //============================================================================== struct BoundingBox { - double xmin = -INFTY; - double xmax = INFTY; - double ymin = -INFTY; - double ymax = INFTY; - double zmin = -INFTY; - double zmax = INFTY; + Position min = {-INFTY, -INFTY, -INFTY}; + Position max = {INFTY, INFTY, INFTY}; + + // Constructors + BoundingBox() = default; + BoundingBox(Position min_, Position max_) : min {min_}, max {max_} {} + + // Static factory methods + static BoundingBox infinite() { return {}; } + static BoundingBox inverted() + { + return {{INFTY, INFTY, INFTY}, {-INFTY, -INFTY, -INFTY}}; + } inline BoundingBox operator&(const BoundingBox& other) { @@ -35,29 +42,26 @@ struct BoundingBox { // intersect operator inline BoundingBox& operator&=(const BoundingBox& other) { - xmin = std::max(xmin, other.xmin); - xmax = std::min(xmax, other.xmax); - ymin = std::max(ymin, other.ymin); - ymax = std::min(ymax, other.ymax); - zmin = std::max(zmin, other.zmin); - zmax = std::min(zmax, other.zmax); + min.x = std::max(min.x, other.min.x); + min.y = std::max(min.y, other.min.y); + min.z = std::max(min.z, other.min.z); + max.x = std::min(max.x, other.max.x); + max.y = std::min(max.y, other.max.y); + max.z = std::min(max.z, other.max.z); return *this; } // union operator inline BoundingBox& operator|=(const BoundingBox& other) { - xmin = std::min(xmin, other.xmin); - xmax = std::max(xmax, other.xmax); - ymin = std::min(ymin, other.ymin); - ymax = std::max(ymax, other.ymax); - zmin = std::min(zmin, other.zmin); - zmax = std::max(zmax, other.zmax); + min.x = std::min(min.x, other.min.x); + min.y = std::min(min.y, other.min.y); + min.z = std::min(min.z, other.min.z); + max.x = std::max(max.x, other.max.x); + max.y = std::max(max.y, other.max.y); + max.z = std::max(max.z, other.max.z); return *this; } - - inline Position min() const { return {xmin, ymin, zmin}; } - inline Position max() const { return {xmax, ymax, zmax}; } }; } // namespace openmc diff --git a/include/openmc/mesh.h b/include/openmc/mesh.h index 5c9272e93..7ceb623da 100644 --- a/include/openmc/mesh.h +++ b/include/openmc/mesh.h @@ -244,9 +244,7 @@ public: //! \return Bounding box of mesh BoundingBox bounding_box() const { - auto ll = this->lower_left(); - auto ur = this->upper_right(); - return {ll.x, ur.x, ll.y, ur.y, ll.z, ur.z}; + return {this->lower_left(), this->upper_right()}; } virtual Position lower_left() const = 0; diff --git a/src/cell.cpp b/src/cell.cpp index fd459cdcc..aceed31ca 100644 --- a/src/cell.cpp +++ b/src/cell.cpp @@ -1334,14 +1334,14 @@ extern "C" int openmc_cell_bounding_box( bbox = c->bounding_box(); // set lower left corner values - llc[0] = bbox.xmin; - llc[1] = bbox.ymin; - llc[2] = bbox.zmin; + llc[0] = bbox.min.x; + llc[1] = bbox.min.y; + llc[2] = bbox.min.z; // set upper right corner values - urc[0] = bbox.xmax; - urc[1] = bbox.ymax; - urc[2] = bbox.zmax; + urc[0] = bbox.max.x; + urc[1] = bbox.max.y; + urc[2] = bbox.max.z; return 0; } diff --git a/src/dagmc.cpp b/src/dagmc.cpp index b2ebe89c0..571182fa6 100644 --- a/src/dagmc.cpp +++ b/src/dagmc.cpp @@ -753,7 +753,7 @@ BoundingBox DAGCell::bounding_box() const double min[3], max[3]; rval = dagmc_ptr_->getobb(vol, min, max); MB_CHK_ERR_CONT(rval); - return {min[0], max[0], min[1], max[1], min[2], max[2]}; + return {{min[0], min[1], min[2]}, {max[0], max[1], max[2]}}; } //============================================================================== diff --git a/src/geometry.cpp b/src/geometry.cpp index 5ff15097b..ddb61385f 100644 --- a/src/geometry.cpp +++ b/src/geometry.cpp @@ -480,14 +480,14 @@ extern "C" int openmc_global_bounding_box(double* llc, double* urc) auto bbox = model::universes.at(model::root_universe)->bounding_box(); // set lower left corner values - llc[0] = bbox.xmin; - llc[1] = bbox.ymin; - llc[2] = bbox.zmin; + llc[0] = bbox.min.x; + llc[1] = bbox.min.y; + llc[2] = bbox.min.z; // set upper right corner values - urc[0] = bbox.xmax; - urc[1] = bbox.ymax; - urc[2] = bbox.zmax; + urc[0] = bbox.max.x; + urc[1] = bbox.max.y; + urc[2] = bbox.max.z; return 0; } diff --git a/src/mesh.cpp b/src/mesh.cpp index c3a2d4581..9a7a8e751 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -359,9 +359,10 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, std::array n_rays = {nx, ny, nz}; // Determine effective width of rays - Position width((nx > 0) ? (bbox.xmax - bbox.xmin) / nx : 0.0, - (ny > 0) ? (bbox.ymax - bbox.ymin) / ny : 0.0, - (nz > 0) ? (bbox.zmax - bbox.zmin) / nz : 0.0); + Position width = bbox.max - bbox.min; + width.x = (nx > 0) ? width.x / nx : 0.0; + width.y = (ny > 0) ? width.y / ny : 0.0; + width.z = (nz > 0) ? width.z / nz : 0.0; // Set flag for mesh being contained within model bool out_of_model = false; @@ -380,15 +381,15 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, for (int axis = 0; axis < 3; ++axis) { // Set starting position and direction site.r = {0.0, 0.0, 0.0}; - site.r[axis] = bbox.min()[axis]; + site.r[axis] = bbox.min[axis]; site.u = {0.0, 0.0, 0.0}; site.u[axis] = 1.0; // Determine width of rays and number of rays in other directions int ax1 = (axis + 1) % 3; int ax2 = (axis + 2) % 3; - double min1 = bbox.min()[ax1]; - double min2 = bbox.min()[ax2]; + double min1 = bbox.min[ax1]; + double min2 = bbox.min[ax2]; double d1 = width[ax1]; double d2 = width[ax2]; int n1 = n_rays[ax1]; @@ -433,7 +434,7 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, while (true) { // Ray trace from r_start to r_end Position r0 = p.r(); - double max_distance = bbox.max()[axis] - r0[axis]; + double max_distance = bbox.max[axis] - r0[axis]; // Find the distance to the nearest boundary BoundaryInfo boundary = distance_to_boundary(p); @@ -2415,14 +2416,14 @@ extern "C" int openmc_mesh_bounding_box(int32_t index, double* ll, double* ur) BoundingBox bbox = model::meshes[index]->bounding_box(); // set lower left corner values - ll[0] = bbox.xmin; - ll[1] = bbox.ymin; - ll[2] = bbox.zmin; + ll[0] = bbox.min.x; + ll[1] = bbox.min.y; + ll[2] = bbox.min.z; // set upper right corner values - ur[0] = bbox.xmax; - ur[1] = bbox.ymax; - ur[2] = bbox.zmax; + ur[0] = bbox.max.x; + ur[1] = bbox.max.y; + ur[2] = bbox.max.z; return 0; } diff --git a/src/surface.cpp b/src/surface.cpp index 09fc0f24f..bc9c7f4a9 100644 --- a/src/surface.cpp +++ b/src/surface.cpp @@ -251,9 +251,9 @@ void SurfaceXPlane::to_hdf5_inner(hid_t group_id) const BoundingBox SurfaceXPlane::bounding_box(bool pos_side) const { if (pos_side) { - return {x0_, INFTY, -INFTY, INFTY, -INFTY, INFTY}; + return {{x0_, -INFTY, -INFTY}, {INFTY, INFTY, INFTY}}; } else { - return {-INFTY, x0_, -INFTY, INFTY, -INFTY, INFTY}; + return {{-INFTY, -INFTY, -INFTY}, {x0_, INFTY, INFTY}}; } } @@ -291,9 +291,9 @@ void SurfaceYPlane::to_hdf5_inner(hid_t group_id) const BoundingBox SurfaceYPlane::bounding_box(bool pos_side) const { if (pos_side) { - return {-INFTY, INFTY, y0_, INFTY, -INFTY, INFTY}; + return {{-INFTY, y0_, -INFTY}, {INFTY, INFTY, INFTY}}; } else { - return {-INFTY, INFTY, -INFTY, y0_, -INFTY, INFTY}; + return {{-INFTY, -INFTY, -INFTY}, {INFTY, y0_, INFTY}}; } } @@ -331,9 +331,9 @@ void SurfaceZPlane::to_hdf5_inner(hid_t group_id) const BoundingBox SurfaceZPlane::bounding_box(bool pos_side) const { if (pos_side) { - return {-INFTY, INFTY, -INFTY, INFTY, z0_, INFTY}; + return {{-INFTY, -INFTY, z0_}, {INFTY, INFTY, INFTY}}; } else { - return {-INFTY, INFTY, -INFTY, INFTY, -INFTY, z0_}; + return {{-INFTY, -INFTY, -INFTY}, {INFTY, INFTY, z0_}}; } } @@ -492,8 +492,8 @@ void SurfaceXCylinder::to_hdf5_inner(hid_t group_id) const BoundingBox SurfaceXCylinder::bounding_box(bool pos_side) const { if (!pos_side) { - return {-INFTY, INFTY, y0_ - radius_, y0_ + radius_, z0_ - radius_, - z0_ + radius_}; + return {{-INFTY, y0_ - radius_, z0_ - radius_}, + {INFTY, y0_ + radius_, z0_ + radius_}}; } else { return {}; } @@ -535,8 +535,8 @@ void SurfaceYCylinder::to_hdf5_inner(hid_t group_id) const BoundingBox SurfaceYCylinder::bounding_box(bool pos_side) const { if (!pos_side) { - return {x0_ - radius_, x0_ + radius_, -INFTY, INFTY, z0_ - radius_, - z0_ + radius_}; + return {{x0_ - radius_, -INFTY, z0_ - radius_}, + {x0_ + radius_, INFTY, z0_ + radius_}}; } else { return {}; } @@ -579,8 +579,8 @@ void SurfaceZCylinder::to_hdf5_inner(hid_t group_id) const BoundingBox SurfaceZCylinder::bounding_box(bool pos_side) const { if (!pos_side) { - return {x0_ - radius_, x0_ + radius_, y0_ - radius_, y0_ + radius_, -INFTY, - INFTY}; + return {{x0_ - radius_, y0_ - radius_, -INFTY}, + {x0_ + radius_, y0_ + radius_, INFTY}}; } else { return {}; } @@ -657,8 +657,8 @@ void SurfaceSphere::to_hdf5_inner(hid_t group_id) const BoundingBox SurfaceSphere::bounding_box(bool pos_side) const { if (!pos_side) { - return {x0_ - radius_, x0_ + radius_, y0_ - radius_, y0_ + radius_, - z0_ - radius_, z0_ + radius_}; + return {{x0_ - radius_, y0_ - radius_, z0_ - radius_}, + {x0_ + radius_, y0_ + radius_, z0_ + radius_}}; } else { return {}; } diff --git a/src/universe.cpp b/src/universe.cpp index 78ddd54d4..e1db80b99 100644 --- a/src/universe.cpp +++ b/src/universe.cpp @@ -61,7 +61,7 @@ bool Universe::find_cell(GeometryState& p) const BoundingBox Universe::bounding_box() const { - BoundingBox bbox = {INFTY, -INFTY, INFTY, -INFTY, INFTY, -INFTY}; + BoundingBox bbox = BoundingBox::inverted(); if (cells_.size() == 0) { return {}; } else { From f08326a9ac416d54973ce0d210078729cfc3b008 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 1 Jan 2026 13:30:09 +0200 Subject: [PATCH 186/373] Cache cross sections according to the hash of download-xs.sh script (#3701) --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index d75a64d66..8a9c7322e 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -154,7 +154,7 @@ jobs: path: | ~/nndc_hdf5 ~/endf-b-vii.1 - key: ${{ runner.os }}-build-xs-cache + key: ${{ runner.os }}-build-xs-cache-${{ hashFiles(format('{0}/tools/ci/download-xs.sh', github.workspace)) }} - name: before shell: bash From 932f36f411ef11cbaa69635a2a35c0060edc58c2 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 2 Jan 2026 05:31:46 -0500 Subject: [PATCH 187/373] Add recognized thermal scattering names for JEFF 4.0 and JENDL 5 (#3693) --- openmc/data/neutron.py | 6 +- openmc/data/njoy.py | 98 +++++++++++++++++++++- openmc/data/thermal.py | 115 +++++++++++++++++++++++--- tests/unit_tests/test_data_thermal.py | 23 ++++++ 4 files changed, 230 insertions(+), 12 deletions(-) diff --git a/openmc/data/neutron.py b/openmc/data/neutron.py index 628801e5e..71927cbed 100644 --- a/openmc/data/neutron.py +++ b/openmc/data/neutron.py @@ -765,6 +765,11 @@ class IncidentNeutron(EqualityMixin): for table in lib.tables[1:]: data.add_temperature_from_ace(table) + # Use name based on ENDF evaluation. The name assigned by from_ace + # may be wrong for higher metastable states (e.g., Hf178_m2) + ev = evaluation if evaluation is not None else Evaluation(filename) + data.name = ev.gnds_name + # Add 0K elastic scattering cross section if '0K' not in data.energy: pendf = Evaluation(kwargs['pendf']) @@ -775,7 +780,6 @@ class IncidentNeutron(EqualityMixin): data[2].xs['0K'] = xs # Add fission energy release data - ev = evaluation if evaluation is not None else Evaluation(filename) if (1, 458) in ev.section: data.fission_energy = f = FissionEnergyRelease.from_endf(ev, data) else: diff --git a/openmc/data/njoy.py b/openmc/data/njoy.py index 4c538bd6e..ddc68cc37 100644 --- a/openmc/data/njoy.py +++ b/openmc/data/njoy.py @@ -15,19 +15,41 @@ import openmc.data # identifiers. ThermalTuple = namedtuple('ThermalTuple', ['name', 'zaids', 'nmix']) _THERMAL_DATA = { + 'c_Ag': ThermalTuple('ag', [47107, 47109], 1), 'c_Al27': ThermalTuple('al27', [13027], 1), 'c_Al_in_Al2O3': ThermalTuple('asap00', [13027], 1), + 'c_Al_in_Y3Al5O12': ThermalTuple('alyag', [13027], 1), + 'c_Au': ThermalTuple('au', [79197], 1), 'c_Be': ThermalTuple('be', [4009], 1), 'c_Be_distinct': ThermalTuple('besd', [4009], 1), 'c_Be_in_BeO': ThermalTuple('bebeo', [4009], 1), 'c_Be_in_Be2C': ThermalTuple('bebe2c', [4009], 1), 'c_Be_in_BeF2': ThermalTuple('bebef2', [4009], 1), 'c_Be_in_FLiBe': ThermalTuple('beflib', [4009], 1), + 'c_BeO': ThermalTuple('beo', [4009, 8016, 8017, 8018], 2), + 'c_Bi': ThermalTuple('bi', [83209], 1), + 'c_Bi_in_Ge3Bi4O12': ThermalTuple('bigbo', [83209], 1), 'c_C6H6': ThermalTuple('benz', [1001, 6000, 6012], 2), 'c_C_in_Be2C': ThermalTuple('cbe2c', [6000, 6012, 6013], 1), 'c_C_in_C5O2H8': ThermalTuple('clucit', [6000, 6012, 6013], 1), 'c_C_in_C8H8': ThermalTuple('cc8h8', [6000, 6012, 6013], 1), + 'c_C_in_C19H16_liquid': ThermalTuple('c19liq', [6000, 6012, 6013], 1), + 'c_C_in_C19H16_solid': ThermalTuple('c19sol', [6000, 6012, 6013], 1), + 'c_C_in_C2H6O_liquid': ThermalTuple('ethliq', [6000, 6012, 6013], 1), + 'c_C_in_C2H6O_solid': ThermalTuple('ethsol', [6000, 6012, 6013], 1), + 'c_C_in_C6H6_liquid': ThermalTuple('benzlq', [6000, 6012, 6013], 1), + 'c_C_in_C6H6_solid': ThermalTuple('benzsl', [6000, 6012, 6013], 1), + 'c_C_in_C7H8_liquid': ThermalTuple('tolliq', [6000, 6012, 6013], 1), + 'c_C_in_C7H8_solid': ThermalTuple('tolsol', [6000, 6012, 6013], 1), + 'c_C_in_C8H10_liquid': ThermalTuple('xylliq', [6000, 6012, 6013], 1), + 'c_C_in_C8H10_solid': ThermalTuple('xylsol', [6000, 6012, 6013], 1), + 'c_C_in_C9H12_liquid': ThermalTuple('mesliq', [6000, 6012, 6013], 1), + 'c_C_in_C9H12_solid': ThermalTuple('messol', [6000, 6012, 6013], 1), 'c_C_in_CF2': ThermalTuple('ccf2', [6000, 6012, 6013], 1), + 'c_C_in_CH2': ThermalTuple('cch2', [6000, 6012, 6013], 1), + 'c_C_in_CH4_liquid': ThermalTuple('cch4lq', [6000, 6012, 6013], 1), + 'c_C_in_CH4_solid': ThermalTuple('cch4sl', [6000, 6012, 6013], 1), + 'c_C_in_Diamond': ThermalTuple('cdiam', [6000, 6012, 6013], 1), 'c_C_in_SiC': ThermalTuple('csic', [6000, 6012, 6013], 1), 'c_C_in_UC_100p': ThermalTuple('cuc100', [6000, 6012, 6013], 1), 'c_C_in_UC_10p': ThermalTuple('cuc10', [6000, 6012, 6013], 1), @@ -36,16 +58,29 @@ _THERMAL_DATA = { 'c_C_in_UC_HALEU': ThermalTuple('cuchal', [6000, 6012, 6013], 1), 'c_C_in_UC_HEU': ThermalTuple('cucheu', [6000, 6012, 6013], 1), 'c_C_in_ZrC': ThermalTuple('czrc', [6000, 6012, 6013], 1), + 'c_Ca': ThermalTuple('ca', [20040, 20042, 20043, 20044, 20046, 20048], 1), 'c_Ca_in_CaH2': ThermalTuple('cacah2', [20040, 20042, 20043, 20044, 20046, 20048], 1), + 'c_Ca_in_CaO2H2': ThermalTuple('cacaoh', [20040, 20042, 20043, 20044, 20046, 20048], 1), + 'c_Cr': ThermalTuple('cr', [24050, 24052, 24053, 24054], 1), + 'c_Cu': ThermalTuple('cu', [29063, 29065], 1), 'c_D_in_7LiD': ThermalTuple('dlid', [1002], 1), 'c_D_in_D2O': ThermalTuple('dd2o', [1002], 1), 'c_D_in_D2O_solid': ThermalTuple('dice', [1002], 1), + 'c_D_in_MgD2': ThermalTuple('dmgd2', [1002], 1), 'c_F_in_Be2': ThermalTuple('fbef2', [9019], 1), 'c_F_in_CF2': ThermalTuple('fcf2', [9019], 1), 'c_F_in_FLiBe': ThermalTuple('fflibe', [9019], 1), 'c_F_in_HF': ThermalTuple('f_hf', [9019], 1), + 'c_F_in_LiF': ThermalTuple('flif', [9019], 1), 'c_F_in_MgF2': ThermalTuple('fmgf2', [9019], 1), 'c_Fe56': ThermalTuple('fe56', [26056], 1), + 'c_Fe_in_Fe_alpha': ThermalTuple('fealph', [26054, 26056, 26057, 26058], 1), + 'c_Fe_in_Fe_gamma': ThermalTuple('fegamm', [26054, 26056, 26057, 26058], 1), + 'c_Ga_in_GaN': ThermalTuple('gagan', [31069, 31071], 1), + 'c_Ga_in_GaSe': ThermalTuple('gagase', [31069, 31071], 1), + 'c_Ge': ThermalTuple('ge', [32070, 32072, 32073, 32074, 32076], 1), + 'c_Ge_in_Ge3Bi4O12': ThermalTuple('gegbo', [32070, 32072, 32073, 32074, 32076], 1), + 'c_Ge_in_GeTe': ThermalTuple('gegete', [32070, 32072, 32073, 32074, 32076], 1), 'c_Graphite': ThermalTuple('graph', [6000, 6012, 6013], 1), 'c_Graphite_10p': ThermalTuple('grph10', [6000, 6012, 6013], 1), 'c_Graphite_20p': ThermalTuple('grph20', [6000, 6012, 6013], 1), @@ -54,7 +89,20 @@ _THERMAL_DATA = { 'c_H_in_7LiH': ThermalTuple('hlih', [1001], 1), 'c_H_in_C5O2H8': ThermalTuple('lucite', [1001], 1), 'c_H_in_C8H8': ThermalTuple('hc8h8', [1001], 1), + 'c_H_in_C19H16_liquid': ThermalTuple('h19liq', [1001], 1), + 'c_H_in_C19H16_solid': ThermalTuple('h19sol', [1001], 1), + 'c_H_in_C2H6O_liquid': ThermalTuple('hetliq', [1001], 1), + 'c_H_in_C2H6O_solid': ThermalTuple('hetsol', [1001], 1), + 'c_H_in_C6H6_liquid': ThermalTuple('hbzliq', [1001], 1), + 'c_H_in_C6H6_solid': ThermalTuple('hbzsol', [1001], 1), + 'c_H_in_C7H8_liquid': ThermalTuple('htlliq', [1001], 1), + 'c_H_in_C7H8_solid': ThermalTuple('htlsol', [1001], 1), + 'c_H_in_C8H10_liquid': ThermalTuple('hxyliq', [1001], 1), + 'c_H_in_C8H10_solid': ThermalTuple('hxysol', [1001], 1), + 'c_H_in_C9H12_liquid': ThermalTuple('hmsliq', [1001], 1), + 'c_H_in_C9H12_solid': ThermalTuple('hmssol', [1001], 1), 'c_H_in_CaH2': ThermalTuple('hcah2', [1001], 1), + 'c_H_in_CaO2H2': ThermalTuple('hcaoh', [1001], 1), 'c_H1_in_CaH2': ThermalTuple('h1cah2', [1001], 1), 'c_H2_in_CaH2': ThermalTuple('h2cah2', [1001], 1), 'c_H_in_CH2': ThermalTuple('hch2', [1001], 1), @@ -64,32 +112,64 @@ _THERMAL_DATA = { 'c_H_in_H2O': ThermalTuple('hh2o', [1001], 1), 'c_H_in_H2O_solid': ThermalTuple('hice', [1001], 1), 'c_H_in_HF': ThermalTuple('hhf', [1001], 1), + 'c_H_in_KOH': ThermalTuple('hkoh', [1001], 1), + 'c_H_in_LiH': ThermalTuple('hlih2', [1001], 1), 'c_H_in_Mesitylene': ThermalTuple('mesi00', [1001], 1), 'c_H_in_ParaffinicOil': ThermalTuple('hparaf', [1001], 1), 'c_H_in_Toluene': ThermalTuple('tol00', [1001], 1), + 'c_H_in_MgH2': ThermalTuple('hmgh2', [1001], 1), + 'c_H_in_MgOH2': ThermalTuple('hmgoh', [1001], 1), + 'c_H_in_NaMgH3': ThermalTuple('hnamg', [1001], 1), + 'c_H_in_NaOH': ThermalTuple('hnaoh', [1001], 1), + 'c_H_in_SrH2': ThermalTuple('hsrh2', [1001], 1), 'c_H_in_UH3': ThermalTuple('huh3', [1001], 1), 'c_H_in_YH2': ThermalTuple('hyh2', [1001], 1), 'c_H_in_ZrH': ThermalTuple('hzrh', [1001], 1), 'c_H_in_ZrH2': ThermalTuple('hzrh2', [1001], 1), 'c_H_in_ZrHx': ThermalTuple('hzrhx', [1001], 1), + 'c_I_in_NaI': ThermalTuple('inai', [53127], 1), + 'c_K': ThermalTuple('k', [19039, 19040, 19041], 1), + 'c_K_in_KOH': ThermalTuple('kkoh', [19039, 19040, 19041], 1), 'c_Li_in_FLiBe': ThermalTuple('liflib', [3006, 3007], 1), 'c_Li_in_7LiD': ThermalTuple('lilid', [3007], 1), 'c_Li_in_7LiH': ThermalTuple('lilih', [3007], 1), + 'c_Li_in_LiF': ThermalTuple('lilif', [3006, 3007], 1), + 'c_Li_in_LiH': ThermalTuple('lilih2', [3006, 3007], 1), 'c_Mg24': ThermalTuple('mg24', [12024], 1), 'c_Mg_in_MgF2': ThermalTuple('mgmgf2', [12024, 12025, 12026], 1), 'c_Mg_in_MgO': ThermalTuple('mgmgo', [12024, 12025, 12026], 1), + 'c_Mg_in_MgD2': ThermalTuple('mgmgd2', [12024, 12025, 12026], 1), + 'c_Mg_in_MgH2': ThermalTuple('mgmgh2', [12024, 12025, 12026], 1), + 'c_Mg_in_MgOH2': ThermalTuple('mgoh2', [12024, 12025, 12026], 1), + 'c_Mg_in_NaMgH3': ThermalTuple('mgnamg', [12024, 12025, 12026], 1), + 'c_Mo': ThermalTuple('mo', [42092, 42094, 42095, 42096, 42097, 42098, 42100], 1), + 'c_N_in_GaN': ThermalTuple('ngan', [7014, 7015], 1), 'c_N_in_UN_100p': ThermalTuple('nun100', [7014, 7015], 1), 'c_N_in_UN_10p': ThermalTuple('nun10', [7014, 7015], 1), 'c_N_in_UN_5p': ThermalTuple('nun5', [7014, 7015], 1), 'c_N_in_UN': ThermalTuple('n-un', [7014, 7015], 1), 'c_N_in_UN_HALEU': ThermalTuple('nunhal', [7014, 7015], 1), 'c_N_in_UN_HEU': ThermalTuple('nunheu', [7014, 7015], 1), + 'c_Na': ThermalTuple('na', [11023], 1), + 'c_Na_in_NaI': ThermalTuple('nanai', [11023], 1), + 'c_Na_in_NaMgH3': ThermalTuple('nanamg', [11023], 1), + 'c_Na_in_NaOH': ThermalTuple('nanaoh', [11023], 1), + 'c_Nb': ThermalTuple('nb', [41093], 1), + 'c_Ni': ThermalTuple('ni', [28058, 28060, 28061, 28062, 28064], 1), 'c_O_in_Al2O3': ThermalTuple('osap00', [8016, 8017, 8018], 1), 'c_O_in_BeO': ThermalTuple('obeo', [8016, 8017, 8018], 1), 'c_O_in_C5O2H8': ThermalTuple('olucit', [8016, 8017, 8018], 1), + 'c_O_in_C2H6O_liquid': ThermalTuple('oetliq', [8016, 8017, 8018], 1), + 'c_O_in_C2H6O_solid': ThermalTuple('oetsol', [8016, 8017, 8018], 1), + 'c_O_in_CaO2H2': ThermalTuple('ocaoh', [8016, 8017, 8018], 1), 'c_O_in_D2O': ThermalTuple('od2o', [8016, 8017, 8018], 1), 'c_O_in_H2O_solid': ThermalTuple('oice', [8016, 8017, 8018], 1), 'c_O_in_MgO': ThermalTuple('omgo', [8016, 8017, 8018], 1), + 'c_O_in_Ge3Bi4O12': ThermalTuple('ogbo', [8016, 8017, 8018], 1), + 'c_O_in_H2O': ThermalTuple('oh2o', [8016, 8017, 8018], 1), + 'c_O_in_KOH': ThermalTuple('okoh', [8016, 8017, 8018], 1), + 'c_O_in_MgOH2': ThermalTuple('omgoh', [8016, 8017, 8018], 1), + 'c_O_in_NaOH': ThermalTuple('onaoh', [8016, 8017, 8018], 1), 'c_O_in_PuO2': ThermalTuple('opuo2', [8016, 8017, 8018], 1), 'c_O_in_SiO2_alpha': ThermalTuple('osio2a', [8016, 8017, 8018], 1), 'c_O_in_UO2_100p': ThermalTuple('ouo200', [8016, 8017, 8018], 1), @@ -98,16 +178,26 @@ _THERMAL_DATA = { 'c_O_in_UO2': ThermalTuple('ouo2', [8016, 8017, 8018], 1), 'c_O_in_UO2_HALEU': ThermalTuple('ouo2hl', [8016, 8017, 8018], 1), 'c_O_in_UO2_HEU': ThermalTuple('ouo2he', [8016, 8017, 8018], 1), + 'c_O_in_Y3Al5O12': ThermalTuple('oyag', [8016, 8017, 8018], 1), 'c_ortho_D': ThermalTuple('orthod', [1002], 1), 'c_ortho_H': ThermalTuple('orthoh', [1001], 1), 'c_para_D': ThermalTuple('parad', [1002], 1), 'c_para_H': ThermalTuple('parah', [1001], 1), + 'c_Pb': ThermalTuple('pb', [82204, 82206, 82207, 82208], 1), + 'c_Pd': ThermalTuple('pd', [46102, 46104, 46105, 46106, 46108, 46110], 1), + 'c_Pt': ThermalTuple('pt', [78190, 78192, 78194, 78195, 78196, 78198], 1), 'c_Pu_in_PuO2': ThermalTuple('puo2', [94239, 94240, 94241, 94242, 94243], 1), 'c_Si28': ThermalTuple('si00', [14028], 1), 'c_Si_in_SiC': ThermalTuple('sisic', [14028, 14029, 14030], 1), 'c_Si_in_SiO2_alpha': ThermalTuple('si_o2a', [14028, 14029, 14030], 1), 'c_SiO2_alpha': ThermalTuple('sio2-a', [8016, 8017, 8018, 14028, 14029, 14030], 3), 'c_SiO2_beta': ThermalTuple('sio2-b', [8016, 8017, 8018, 14028, 14029, 14030], 3), + 'c_S_in_ZnS': ThermalTuple('szns', [16032, 16033, 16034, 16036], 1), + 'c_Se_in_GaSe': ThermalTuple('segase', [34074, 34076, 34077, 34078, 34080, 34082], 1), + 'c_Sn': ThermalTuple('sn', [50112, 50114, 50115, 50116, 50117, 50118, 50119, 50120, 50122, 50124], 1), + 'c_Sr_in_SrH2': ThermalTuple('srsrh2', [38084, 38086, 38087, 38088], 1), + 'c_Te_in_GeTe': ThermalTuple('tegete', [52120, 52122, 52123, 52124, 52125, 52126, 52128, 52130], 1), + 'c_Ti': ThermalTuple('ti', [22046, 22047, 22048, 22049, 22050], 1), 'c_U_metal_100p': ThermalTuple('u-100p', [92233, 92234, 92235, 92236, 92238], 1), 'c_U_metal_10p': ThermalTuple('u-10p', [92233, 92234, 92235, 92236, 92238], 1), 'c_U_metal_5p': ThermalTuple('u-5p', [92233, 92234, 92235, 92236, 92238], 1), @@ -132,7 +222,13 @@ _THERMAL_DATA = { 'c_U_in_UO2': ThermalTuple('uuo2', [92233, 92234, 92235, 92236, 92238], 1), 'c_U_in_UO2_HALEU': ThermalTuple('uo2hal', [92233, 92234, 92235, 92236, 92238], 1), 'c_U_in_UO2_HEU': ThermalTuple('uo2heu', [92233, 92234, 92235, 92236, 92238], 1), + 'c_V': ThermalTuple('v', [23050, 23051], 1), + 'c_W': ThermalTuple('w', [74180, 74182, 74183, 74184, 74186], 1), + 'c_Y_in_Y3Al5O12': ThermalTuple('yyag', [39089], 1), 'c_Y_in_YH2': ThermalTuple('yyh2', [39089], 1), + 'c_Zn': ThermalTuple('zn', [30064, 30066, 30067, 30068, 30070], 1), + 'c_Zn_in_ZnS': ThermalTuple('znzns', [30064, 30066, 30067, 30068, 30070], 1), + 'c_Zr': ThermalTuple('zr', [40090, 40091, 40092, 40094, 40096], 1), 'c_Zr_in_ZrC': ThermalTuple('zrzrc', [40000, 40090, 40091, 40092, 40094, 40096], 1), 'c_Zr_in_ZrH': ThermalTuple('zrzrh', [40000, 40090, 40091, 40092, 40094, 40096], 1), 'c_Zr_in_ZrH2': ThermalTuple('zrzrh2', [40000, 40090, 40091, 40092, 40094, 40096], 1), @@ -565,7 +661,7 @@ def make_ace_thermal(filename, filename_thermal, temperatures=None, else: with warnings.catch_warnings(record=True) as w: proper_name = openmc.data.get_thermal_name(zsymam_thermal) - if w: + if w or proper_name not in _THERMAL_DATA: raise RuntimeError( f"Thermal scattering material {zsymam_thermal} not " "recognized. Please contact OpenMC developers at " diff --git a/openmc/data/thermal.py b/openmc/data/thermal.py index 4ecc7c040..54e3a7330 100644 --- a/openmc/data/thermal.py +++ b/openmc/data/thermal.py @@ -27,20 +27,41 @@ from .thermal_angle_energy import (CoherentElasticAE, IncoherentElasticAE, _THERMAL_NAMES = { + 'c_Ag': ('ag',), 'c_Al27': ('al', 'al27', 'al-27', '13-al- 27'), 'c_Al_in_Al2O3': ('asap00', 'asap', 'al(al2o3)'), - 'c_Be': ('be', 'be-metal', 'be-met', 'be00', 'be-metal', 'be metal', '4-be'), + 'c_Al_in_Y3Al5O12': ('al(y3al5o1', 'alyag'), + 'c_Au': ('au',), + 'c_Be': ('be', 'be-metal', 'be-met', 'be00', 'be-metal', 'be metal', '4-be', '4-be-'), 'c_BeO': ('beo',), 'c_Be_distinct': ('besd', 'be+sd'), 'c_Be_in_BeO': ('bebeo', 'be-beo', 'be-o', 'be/o', 'bbeo00', 'be(beo)', 'be_beo'), 'c_Be_in_Be2C': ('bebe2c', 'be(be2c)'), 'c_Be_in_BeF2': ('bebef2', 'be in bef2'), 'c_Be_in_FLiBe': ('beflib', 'be(flibe)'), + 'c_Bi': ('83-bi-', 'bi'), + 'c_Bi_in_Ge3Bi4O12': ('bi(ge3bi4o', 'bigbo'), 'c_C6H6': ('benz', 'c6h6', 'benzine'), 'c_C_in_Be2C': ('cbe2c', 'c(be2c)'), + 'c_C_in_C19H16_liquid': ('c(c19h16)l', 'c19liq'), + 'c_C_in_C19H16_solid': ('c(c19h16)s', 'c19sol'), + 'c_C_in_C2H6O_liquid': ('c(c2h6o)l', 'ethliq'), + 'c_C_in_C2H6O_solid': ('c(c2h6o)s', 'ethsol'), 'c_C_in_C5O2H8': ('clucit', 'c(lucite)'), + 'c_C_in_C6H6_liquid': ('c(c6h6)l', 'benzlq'), + 'c_C_in_C6H6_solid': ('c(c6h6)s', 'benzsl'), + 'c_C_in_C7H8_liquid': ('c(c7h8)l', 'tolliq'), + 'c_C_in_C7H8_solid': ('c(c7h8)s', 'tolsol'), 'c_C_in_C8H8': ('cc8h8', 'c(polystyr'), + 'c_C_in_C8H10_liquid': ('c(m-c8h10)l', 'xylliq'), + 'c_C_in_C8H10_solid': ('c(m-c8h10)s', 'xylsol'), + 'c_C_in_C9H12_liquid': ('c(c9h12)l', 'mesliq'), + 'c_C_in_C9H12_solid': ('c(c9h12)s', 'messol'), 'c_C_in_CF2': ('ccf2', 'c(teflon)'), + 'c_C_in_CH2': ('c(c2h4)n r', 'cch2'), + 'c_C_in_CH4_liquid': ('c(ch4)l', 'cch4lq'), + 'c_C_in_CH4_solid': ('c(ch4)s', 'cch4sl'), + 'c_C_in_Diamond': ('c(c-diamon', 'cdiam'), 'c_C_in_SiC': ('csic', 'c-sic', 'c(3c-sic)', 'c_sic'), 'c_C_in_UC_100p': ('cuc100', 'cinuc_100p'), 'c_C_in_UC_10p': ('cuc10', 'cinuc_10p'), @@ -49,16 +70,29 @@ _THERMAL_NAMES = { 'c_C_in_UC_HALEU': ('cuchal', 'cinuc_haleu'), 'c_C_in_UC_HEU': ('cucheu', 'cinuc_heu'), 'c_C_in_ZrC': ('czrc', 'c(zrc)'), + 'c_Ca': ('ca',), 'c_Ca_in_CaH2': ('cah', 'cah00', 'cacah2', 'ca(cah2)', 'ca_cah2'), + 'c_Ca_in_CaO2H2': ('ca(caoh2)', 'cacaoh'), + 'c_Cr': ('cr',), + 'c_Cu': ('cu',), 'c_D_in_7LiD': ('dlid', 'd(7lid)'), 'c_D_in_D2O': ('dd2o', 'd-d2o', 'hwtr', 'hw', 'dhw00', 'd(d2o)'), 'c_D_in_D2O_solid': ('dice',), + 'c_D_in_MgD2': ('d(mgd2)', 'dmgd2'), 'c_F_in_Be2': ('fbef2', 'f in bef2'), 'c_F_in_CF2': ('fcf2', 'f(teflon)'), 'c_F_in_FLiBe': ('fflibe', 'f(flibe)'), 'c_F_in_HF': ('f_hf',), + 'c_F_in_LiF': ('f(lif)', 'flif'), 'c_F_in_MgF2': ('fmgf2', 'f in mgf2'), 'c_Fe56': ('fe', 'fe56', 'fe-56', '26-fe- 56'), + 'c_Fe_in_Fe_alpha': ('fe(fe-alph', 'fealph'), + 'c_Fe_in_Fe_gamma': ('fe(fe-gamm', 'fegamm'), + 'c_Ga_in_GaN': ('ga(gan)', 'gagan'), + 'c_Ga_in_GaSe': ('ga(gase)', 'gagase'), + 'c_Ge': ('ge',), + 'c_Ge_in_Ge3Bi4O12': ('ge(ge3bi4o', 'gegbo'), + 'c_Ge_in_GeTe': ('ge(gete)', 'gegete'), 'c_Graphite': ('graph', 'grph', 'gr', 'gr00', 'graphite'), 'c_Graphite_10p': ('grph10', '10p graphit'), 'c_Graphite_20p': ('grph20', '20 graphite'), @@ -68,41 +102,86 @@ _THERMAL_NAMES = { 'c_H_in_C5O2H8': ('lucite', 'c5o2h8', 'h-luci', 'h(lucite)'), 'c_H_in_C8H8': ('hc8h8', 'h(polystyr'), 'c_H_in_CaH2': ('hcah2', 'hca00', 'h(cah2)'), + 'c_H_in_CaO2H2': ('h(caoh2)', 'hcaoh'), 'c_H1_in_CaH2': ('h1cah2', 'h1_cah2'), 'c_H2_in_CaH2': ('h2cah2', 'h2_cah2'), - 'c_H_in_CH2': ('hch2', 'poly', 'pol', 'h-poly', 'pol00', 'h(ch2)'), - 'c_H_in_CH4_liquid': ('lch4', 'lmeth', 'l-ch4'), - 'c_H_in_CH4_solid': ('sch4', 'smeth', 's-ch4'), + 'c_H_in_C19H16_liquid': ('h(c19h16)l', 'h19liq'), + 'c_H_in_C19H16_solid': ('h(c19h16)s', 'h19sol'), + 'c_H_in_C2H6O_liquid': ('h(c2h6o)l', 'hetliq'), + 'c_H_in_C2H6O_solid': ('h(c2h6o)s', 'hetsol'), + 'c_H_in_C6H6_liquid': ('h(c6h6)l', 'hbzliq'), + 'c_H_in_C6H6_solid': ('h(c6h6)s', 'hbzsol'), + 'c_H_in_C7H8_liquid': ('h(c7h8)l', 'htlliq'), + 'c_H_in_C7H8_solid': ('h(c7h8)s', 'htlsol'), + 'c_H_in_C8H10_liquid': ('h(m-c8h10)l', 'hxyliq'), + 'c_H_in_C8H10_solid': ('h(m-c8h10)s', 'hxysol'), + 'c_H_in_C9H12_liquid': ('h(c9h12)l', 'hmsliq'), + 'c_H_in_C9H12_solid': ('h(c9h12)s', 'hmssol'), + 'c_H_in_CH2': ('hch2', 'poly', 'pol', 'h-poly', 'pol00', 'h(ch2)', 'h(c2h4)n r'), + 'c_H_in_CH4_liquid': ('lch4', 'lmeth', 'l-ch4', 'h(ch4)l'), + 'c_H_in_CH4_solid': ('sch4', 'smeth', 's-ch4', 'h(ch4)s'), 'c_H_in_CH4_solid_phase_II': ('sch4p2',), 'c_H_in_H2O': ('hh2o', 'h-h2o', 'lwtr', 'lw', 'lw00', 'h(h2o)'), 'c_H_in_H2O_solid': ('hice', 'h-ice', 'ice00', 'h(ice-ih)', 'h(ice)'), 'c_H_in_HF': ('hhf', 'h(hf)', 'h_hf'), + 'c_H_in_KOH': ('h(koh)', 'hkoh'), + 'c_H_in_LiH': ('h(lih)', 'hlih2'), 'c_H_in_Mesitylene': ('mesi00', 'mesi', 'mesi-phii'), + 'c_H_in_MgH2': ('h(mgh2)', 'hmgh2'), + 'c_H_in_MgOH2': ('h(mgoh2)', 'hmgoh'), + 'c_H_in_NaMgH3': ('h(namgh3)', 'hnamg'), + 'c_H_in_NaOH': ('h(naoh)', 'hnaoh'), 'c_H_in_ParaffinicOil': ('hparaf', 'h(paraffin', 'h(paraffini'), + 'c_H_in_SrH2': ('h(srh2)', 'hsrh2'), 'c_H_in_Toluene': ('tol00', 'tol', 'tolue-phii'), 'c_H_in_UH3': ('huh3', 'h(uh3)'), 'c_H_in_YH2': ('hyh2', 'h-yh2', 'h(yh2)'), 'c_H_in_ZrH': ('hzrh', 'h-zrh', 'h-zr', 'h/zr', 'hzr', 'hzr00', 'h(zrh)'), - 'c_H_in_ZrH2': ('hzrh2', 'h(zrh2)'), - 'c_H_in_ZrHx': ('hzrhx', 'h(zrhx)'), + 'c_H_in_ZrH2': ('hzrh2', 'h(zrh2)', 'h(zrh2) in'), + 'c_H_in_ZrHx': ('hzrhx', 'h(zrhx)', 'h(zrh15) i'), + 'c_I_in_NaI': ('i(nai)', 'inai'), + 'c_K': ('k',), + 'c_K_in_KOH': ('k(koh)', 'kkoh'), 'c_Li_in_FLiBe': ('liflib', 'li(flibe)'), 'c_Li_in_7LiD': ('lilid', '7li(7lid)'), 'c_Li_in_7LiH': ('lilih', '7li(7lih)'), + 'c_Li_in_LiF': ('li(lif)', 'lilif'), + 'c_Li_in_LiH': ('li(lih)', 'lilih2'), 'c_Mg24': ('mg', 'mg24', 'mg00', '24-mg'), + 'c_Mg_in_MgD2': ('mg(mgd2)', 'mgmgd2'), 'c_Mg_in_MgF2': ('mgmgf2', 'mg in mgf2'), + 'c_Mg_in_MgH2': ('mg(mgh2)', 'mgmgh2'), 'c_Mg_in_MgO': ('mgmgo', 'mg in mgo'), + 'c_Mg_in_MgOH2': ('mg(mgoh2)', 'mgoh2'), + 'c_Mg_in_NaMgH3': ('mg(namgh3)', 'mgnamg'), + 'c_Mo': ('mo',), + 'c_N_in_GaN': ('n(gan)', 'ngan'), 'c_N_in_UN_100p': ('nun100', 'n-un-100p'), 'c_N_in_UN_10p': ('nun10', 'n-un-10p'), 'c_N_in_UN_5p': ('nun5', 'n-un-5p'), 'c_N_in_UN': ('n-un', 'n(un)', 'n(un) l', 'ninun'), 'c_N_in_UN_HALEU': ('nunhal', 'n-un-haleu'), 'c_N_in_UN_HEU': ('nunheu', 'n-un-heu'), + 'c_Na': ('na',), + 'c_Na_in_NaI': ('na(nai)', 'nanai'), + 'c_Na_in_NaMgH3': ('na(namgh3)', 'nanamg'), + 'c_Na_in_NaOH': ('na(naoh)', 'nanaoh'), + 'c_Nb': ('nb',), + 'c_Ni': ('ni',), 'c_O_in_Al2O3': ('osap00', 'osap', 'o(al2o3)'), 'c_O_in_BeO': ('obeo', 'o-beo', 'o-be', 'o/be', 'obeo00', 'o(beo)', 'o_beo'), + 'c_O_in_C2H6O_liquid': ('o(c2h6o)l', 'oetliq'), + 'c_O_in_C2H6O_solid': ('o(c2h6o)s', 'oetsol'), 'c_O_in_C5O2H8': ('olucit', 'o(lucite)'), + 'c_O_in_CaO2H2': ('o(caoh2)', 'ocaoh'), 'c_O_in_D2O': ('od2o', 'o-d2o', 'ohw00', 'o(d2o)'), + 'c_O_in_H2O': ('o(h2o)', 'oh2o'), 'c_O_in_H2O_solid': ('oice', 'o-ice', 'o(ice-ih)'), + 'c_O_in_Ge3Bi4O12': ('o(ge3bi4o1', 'ogbo'), + 'c_O_in_KOH': ('o(koh)', 'okoh'), 'c_O_in_MgO': ('omgo', 'o in mgo'), + 'c_O_in_MgOH2': ('o(mgoh2)', 'omgoh'), + 'c_O_in_NaOH': ('o(naoh)', 'onaoh'), 'c_O_in_PuO2': ('opuo2', 'o in puo2'), 'c_O_in_SiO2_alpha': ('osio2a', 'o_sio2a'), 'c_O_in_UO2_100p': ('ouo200', 'o-uo2-100p'), @@ -111,16 +190,26 @@ _THERMAL_NAMES = { 'c_O_in_UO2': ('ouo2', 'o-uo2', 'o2-u', 'o2/u', 'ouo200', 'o(uo2)'), 'c_O_in_UO2_HALEU': ('ouo2hl', 'ouo2-haleu'), 'c_O_in_UO2_HEU': ('ouo2he', 'o_uo2-heu'), + 'c_O_in_Y3Al5O12': ('o(y3al5o12', 'oyag'), 'c_ortho_D': ('orthod', 'orthoD', 'dortho', 'od200', 'ortod', 'ortho-d'), 'c_ortho_H': ('orthoh', 'orthoH', 'hortho', 'oh200', 'ortoh', 'ortho-h'), 'c_para_D': ('parad', 'paraD', 'dpara', 'pd200', 'para-d'), 'c_para_H': ('parah', 'paraH', 'hpara', 'ph200', 'para-h'), + 'c_Pb': ('pb',), + 'c_Pd': ('pd',), + 'c_Pt': ('pt',), 'c_Pu_in_PuO2': ('puo2', 'pu in puo2'), 'c_Si28': ('si00', 'sili', 'si'), 'c_Si_in_SiC': ('sisic', 'si-sic', 'si(3c-sic)', 'si_sic'), 'c_Si_in_SiO2_alpha': ('si_o2a', 'si_sio2a'), - 'c_SiO2_alpha': ('sio2', 'sio2a', 'sio2alpha'), - 'c_SiO2_beta': ('sio2b', 'sio2beta'), + 'c_SiO2_alpha': ('sio2', 'sio2a', 'sio2alpha', 'sio2-a'), + 'c_SiO2_beta': ('sio2b', 'sio2beta', 'sio2-b'), + 'c_S_in_ZnS': ('s(zns-spha', 'szns'), + 'c_Se_in_GaSe': ('se(gase)', 'segase'), + 'c_Sn': ('sn',), + 'c_Sr_in_SrH2': ('sr(srh2)', 'srsrh2'), + 'c_Te_in_GeTe': ('te(gete)', 'tegete'), + 'c_Ti': ('ti',), 'c_U_metal_100p': ('u-100p',), 'c_U_metal_10p': ('u-10p',), 'c_U_metal_5p': ('u-5p',), @@ -145,11 +234,17 @@ _THERMAL_NAMES = { 'c_U_in_UO2': ('uuo2', 'u-uo2', 'u-o2', 'u/o2', 'uuo200', 'u(uo2)'), 'c_U_in_UO2_HALEU': ('uo2hal', 'uuo2-haleu'), 'c_U_in_UO2_HEU': ('uo2heu', 'u_uo2-heu'), + 'c_V': ('v',), + 'c_W': ('w',), + 'c_Y_in_Y3Al5O12': ('y(y3al5o12', 'yyag'), 'c_Y_in_YH2': ('yyh2', 'y-yh2', 'y(yh2)'), + 'c_Zn': ('zn',), + 'c_Zn_in_ZnS': ('zn(zns-sph', 'znzns'), + 'c_Zr': ('zr',), 'c_Zr_in_ZrC': ('zrzrc', 'zr(zrc)'), 'c_Zr_in_ZrH': ('zrzrh', 'zr-zrh', 'zr-h', 'zr/h', 'zr(zrh)'), - 'c_Zr_in_ZrH2': ('zrzrh2', 'zr(zrh2)'), - 'c_Zr_in_ZrHx': ('zrzrhx', 'zr(zrhx)'), + 'c_Zr_in_ZrH2': ('zrzrh2', 'zr(zrh2)', 'zr(zrh2) i'), + 'c_Zr_in_ZrHx': ('zrzrhx', 'zr(zrhx)', 'zr(zrh15)'), } diff --git a/tests/unit_tests/test_data_thermal.py b/tests/unit_tests/test_data_thermal.py index c444d0c58..7cd63ca71 100644 --- a/tests/unit_tests/test_data_thermal.py +++ b/tests/unit_tests/test_data_thermal.py @@ -6,6 +6,8 @@ import random import numpy as np import pytest import openmc.data +from openmc.data.thermal import _THERMAL_NAMES +from openmc.data.njoy import _THERMAL_DATA from . import needs_njoy @@ -258,6 +260,27 @@ def test_get_thermal_name(): assert f('boogie_monster') == 'c_boogie_monster' +def test_thermal_names_data_consistency(): + # Check that keys in _THERMAL_NAMES are also in _THERMAL_DATA + names_only = set(_THERMAL_NAMES.keys()) - set(_THERMAL_DATA.keys()) + assert not names_only, f"Keys in _THERMAL_NAMES but not in _THERMAL_DATA: {names_only}" + + # Check that keys in _THERMAL_DATA are also in _THERMAL_NAMES + data_only = set(_THERMAL_DATA.keys()) - set(_THERMAL_NAMES.keys()) + assert not data_only, f"Keys in _THERMAL_DATA but not in _THERMAL_NAMES: {data_only}" + + # Check that the name from each ThermalTuple in _THERMAL_DATA appears as + # a recognized alias in _THERMAL_NAMES for the same key + missing_aliases = [] + for key, thermal_tuple in _THERMAL_DATA.items(): + name = thermal_tuple.name + if name not in _THERMAL_NAMES[key]: + missing_aliases.append((key, name, _THERMAL_NAMES[key])) + assert not missing_aliases, ( + f"ThermalTuple names not in _THERMAL_NAMES aliases: {missing_aliases}" + ) + + @pytest.fixture def fake_mixed_elastic(): fake_tsl = openmc.data.ThermalScattering("c_D_in_7LiD", 1.9968, 4.9, [0.0253]) From 9c91bddf0402ba7e9b1ff94da2b73a46cc750811 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 2 Jan 2026 06:43:25 -0500 Subject: [PATCH 188/373] Migrate to SciPy sparse arrays (#3613) --- openmc/_sparse_compat.py | 43 ++++++++++++++++++++++++++++++++++++++++ openmc/cmfd.py | 8 ++++---- openmc/deplete/abc.py | 6 +++--- openmc/deplete/chain.py | 20 +++++++++---------- openmc/deplete/cram.py | 8 ++++---- openmc/deplete/pool.py | 7 ++++--- openmc/tallies.py | 35 +++++++++++++------------------- 7 files changed, 82 insertions(+), 45 deletions(-) create mode 100644 openmc/_sparse_compat.py diff --git a/openmc/_sparse_compat.py b/openmc/_sparse_compat.py new file mode 100644 index 000000000..c00777e19 --- /dev/null +++ b/openmc/_sparse_compat.py @@ -0,0 +1,43 @@ +"""Compatibility module for scipy.sparse arrays + +This module provides a compatibility layer for working with scipy.sparse arrays +across different scipy versions. Sparse arrays were introduced gradually in +scipy, with full support arriving in scipy 1.15. This module provides a unified +API that uses sparse arrays when available and falls back to sparse matrices for +older scipy versions. + +For more information on the migration from sparse matrices to sparse arrays, +see: https://docs.scipy.org/doc/scipy/reference/sparse.migration_to_sparray.html +""" + +import scipy +from scipy import sparse as sp + +# Check scipy version for feature availability +_SCIPY_VERSION = tuple(map(int, scipy.__version__.split('.')[:2])) + +if _SCIPY_VERSION >= (1, 15): + # Use sparse arrays + csr_array = sp.csr_array + csc_array = sp.csc_array + dok_array = sp.dok_array + lil_array = sp.lil_array + eye_array = sp.eye_array + block_array = sp.block_array +else: + # Fall back to sparse matrices + csr_array = sp.csr_matrix + csc_array = sp.csc_matrix + dok_array = sp.dok_matrix + lil_array = sp.lil_matrix + eye_array = sp.eye + block_array = sp.bmat + +__all__ = [ + 'csr_array', + 'csc_array', + 'dok_array', + 'lil_array', + 'eye_array', + 'block_array', +] diff --git a/openmc/cmfd.py b/openmc/cmfd.py index eff6a151f..8595d1e02 100644 --- a/openmc/cmfd.py +++ b/openmc/cmfd.py @@ -25,6 +25,7 @@ import openmc.lib from .checkvalue import (check_type, check_length, check_value, check_greater_than, check_less_than) from .exceptions import OpenMCError +from ._sparse_compat import csr_array # See if mpi4py module can be imported, define have_mpi global variable try: @@ -980,8 +981,7 @@ class CMFDRun: loss_row = self._loss_row loss_col = self._loss_col temp_data = np.ones(len(loss_row)) - temp_loss = sparse.csr_matrix((temp_data, (loss_row, loss_col)), - shape=(n, n)) + temp_loss = csr_array((temp_data, (loss_row, loss_col)), shape=(n, n)) temp_loss.sort_indices() # Pass coremap as 1-d array of 32-bit integers @@ -1585,7 +1585,7 @@ class CMFDRun: # Create csr matrix loss_row = self._loss_row loss_col = self._loss_col - loss = sparse.csr_matrix((data, (loss_row, loss_col)), shape=(n, n)) + loss = csr_array((data, (loss_row, loss_col)), shape=(n, n)) loss.sort_indices() return loss @@ -1612,7 +1612,7 @@ class CMFDRun: # Create csr matrix prod_row = self._prod_row prod_col = self._prod_col - prod = sparse.csr_matrix((data, (prod_row, prod_col)), shape=(n, n)) + prod = csr_array((data, (prod_row, prod_col)), shape=(n, n)) prod.sort_indices() return prod diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index 32f468306..ee742f22b 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -600,7 +600,7 @@ class Integrator(ABC): User-supplied functions are expected to have the following signature: ``solver(A, n0, t) -> n1`` where - * ``A`` is a :class:`scipy.sparse.csc_matrix` making up the + * ``A`` is a :class:`scipy.sparse.csc_array` making up the depletion matrix * ``n0`` is a 1-D :class:`numpy.ndarray` of initial compositions for a given material in atoms/cm3 @@ -1134,7 +1134,7 @@ class SIIntegrator(Integrator): User-supplied functions are expected to have the following signature: ``solver(A, n0, t) -> n1`` where - * ``A`` is a :class:`scipy.sparse.csc_matrix` making up the + * ``A`` is a :class:`scipy.sparse.csc_array` making up the depletion matrix * ``n0`` is a 1-D :class:`numpy.ndarray` of initial compositions for a given material in atoms/cm3 @@ -1297,7 +1297,7 @@ class DepSystemSolver(ABC): Parameters ---------- - A : scipy.sparse.csc_matrix + A : scipy.sparse.csc_array Sparse transmutation matrix ``A[j, i]`` describing rates at which isotope ``i`` transmutes to isotope ``j`` n0 : numpy.ndarray diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 873d7ca89..a835face7 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -17,13 +17,13 @@ from warnings import warn from typing import List import lxml.etree as ET -import scipy.sparse as sp from openmc.checkvalue import check_type, check_greater_than, PathLike from openmc.data import gnds_name, zam from openmc.exceptions import DataError from .nuclide import FissionYieldDistribution, Nuclide from .._xml import get_text +from .._sparse_compat import csc_array, dok_array import openmc.data @@ -619,7 +619,7 @@ class Chain: Returns ------- - scipy.sparse.csc_matrix + scipy.sparse.csc_array Sparse matrix representing depletion. See Also @@ -713,7 +713,7 @@ class Chain: reactions.clear() # Return CSC representation instead of DOK - return sp.csc_matrix((vals, (rows, cols)), shape=(n, n)) + return csc_array((vals, (rows, cols)), shape=(n, n)) def add_redox_term(self, matrix, buffer, oxidation_states): r"""Adds a redox term to the depletion matrix from data contained in @@ -731,7 +731,7 @@ class Chain: Parameters ---------- - matrix : scipy.sparse.csc_matrix + matrix : scipy.sparse.csc_array Sparse matrix representing depletion buffer : dict Dictionary of buffer nuclides used to maintain anoins net balance. @@ -743,7 +743,7 @@ class Chain: states as integers (e.g., +1, 0). Returns ------- - matrix : scipy.sparse.csc_matrix + matrix : scipy.sparse.csc_array Sparse matrix with redox term added """ # Elements list with the same size as self.nuclides @@ -769,7 +769,7 @@ class Chain: for nuc, idx in buffer_idx.items(): array[idx] -= redox_change * buffer[nuc] / os[idx] - return sp.csc_matrix(array) + return csc_array(array) def form_rr_term(self, tr_rates, current_timestep, mats): """Function to form the transfer rate term matrices. @@ -800,13 +800,13 @@ class Chain: Returns ------- - scipy.sparse.csc_matrix + scipy.sparse.csc_array Sparse matrix representing transfer term. """ # Use DOK as intermediate representation n = len(self) - matrix = sp.dok_matrix((n, n)) + matrix = dok_array((n, n)) for i, nuc in enumerate(self.nuclides): elm = re.split(r'\d+', nuc.name)[0] @@ -857,7 +857,7 @@ class Chain: Returns ------- - scipy.sparse.csc_matrix + scipy.sparse.csc_array Sparse vector representing external source term. """ @@ -865,7 +865,7 @@ class Chain: return # Use DOK as intermediate representation n = len(self) - vector = sp.dok_matrix((n, 1)) + vector = dok_array((n, 1)) for i, nuc in enumerate(self.nuclides): # Build source term vector diff --git a/openmc/deplete/cram.py b/openmc/deplete/cram.py index 53de83bb6..cecc388f4 100644 --- a/openmc/deplete/cram.py +++ b/openmc/deplete/cram.py @@ -6,11 +6,11 @@ Implements two different forms of CRAM for use in openmc.deplete. import numbers import numpy as np -import scipy.sparse as sp import scipy.sparse.linalg as sla from openmc.checkvalue import check_type, check_length from .abc import DepSystemSolver +from .._sparse_compat import csc_array, eye_array __all__ = ["CRAM16", "CRAM48", "Cram16Solver", "Cram48Solver", "IPFCramSolver"] @@ -60,7 +60,7 @@ class IPFCramSolver(DepSystemSolver): Parameters ---------- - A : scipy.sparse.csr_matrix + A : scipy.sparse.csc_array Sparse transmutation matrix ``A[j, i]`` desribing rates at which isotope ``i`` transmutes to isotope ``j`` n0 : numpy.ndarray @@ -75,9 +75,9 @@ class IPFCramSolver(DepSystemSolver): Final compositions after ``dt`` """ - A = dt * sp.csc_matrix(A, dtype=np.float64) + A = dt * csc_array(A, dtype=np.float64) y = n0.copy() - ident = sp.eye(A.shape[0], format='csc') + ident = eye_array(A.shape[0], format='csc') for alpha, theta in zip(self.alpha, self.theta): y += 2*np.real(alpha*sla.spsolve(A - theta*ident, y)) return y * self.alpha0 diff --git a/openmc/deplete/pool.py b/openmc/deplete/pool.py index aa348c02a..58f90894b 100644 --- a/openmc/deplete/pool.py +++ b/openmc/deplete/pool.py @@ -5,10 +5,11 @@ Provided to avoid some circular imports from itertools import repeat, starmap from multiprocessing import Pool -from scipy.sparse import bmat, hstack, vstack, csc_matrix import numpy as np +from scipy.sparse import hstack from openmc.mpi import comm +from .._sparse_compat import block_array # Configurable switch that enables / disables the use of # multiprocessing routines during depletion @@ -159,7 +160,7 @@ def deplete(func, chain, n, rates, dt, current_timestep=None, matrix_func=None, cols.append(None) rows.append(cols) - matrix = bmat(rows) + matrix = block_array(rows) # Concatenate vectors of nuclides in one n_multi = np.concatenate(n) @@ -194,7 +195,7 @@ def deplete(func, chain, n, rates, dt, current_timestep=None, matrix_func=None, # of the nuclide vectors for i, matrix in enumerate(matrices): if not np.equal(*matrix.shape): - matrices[i] = vstack([matrix, csc_matrix([0]*matrix.shape[1])]) + matrix.resize(matrix.shape[1], matrix.shape[1]) n[i] = np.append(n[i], 1.0) inputs = zip(matrices, n, repeat(dt)) diff --git a/openmc/tallies.py b/openmc/tallies.py index 09365e525..7b1ef0219 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -12,11 +12,11 @@ import lxml.etree as ET import h5py import numpy as np import pandas as pd -import scipy.sparse as sps from scipy.stats import chi2, norm import openmc import openmc.checkvalue as cv +from ._sparse_compat import lil_array from ._xml import clean_indentation, get_elem_list, get_text from .mixin import IDManagerMixin from .mesh import MeshBase @@ -435,10 +435,10 @@ class Tally(IDManagerMixin): # Convert NumPy arrays to SciPy sparse LIL matrices if self.sparse: - self._sum = sps.lil_matrix(self._sum.flatten(), self._sum.shape) - self._sum_sq = sps.lil_matrix(self._sum_sq.flatten(), self._sum_sq.shape) - self._sum_third = sps.lil_matrix(self._sum_third.flatten(), self._sum_third.shape) - self._sum_fourth = sps.lil_matrix(self.sum_fourth.flatten(), self._sum_fourth.shape) + self._sum = lil_array(self._sum.flatten(), self._sum.shape) + self._sum_sq = lil_array(self._sum_sq.flatten(), self._sum_sq.shape) + self._sum_third = lil_array(self._sum_third.flatten(), self._sum_third.shape) + self._sum_fourth = lil_array(self._sum_fourth.flatten(), self._sum_fourth.shape) # Read simulation time (needed for figure of merit) self._simulation_time = f["runtime"]["simulation"][()] @@ -534,8 +534,7 @@ class Tally(IDManagerMixin): # Convert NumPy array to SciPy sparse LIL matrix if self.sparse: - self._mean = sps.lil_matrix(self._mean.flatten(), - self._mean.shape) + self._mean = lil_array(self._mean.flatten(), self._mean.shape) if self.sparse: return np.reshape(self._mean.toarray(), self.shape) @@ -556,8 +555,7 @@ class Tally(IDManagerMixin): # Convert NumPy array to SciPy sparse LIL matrix if self.sparse: - self._std_dev = sps.lil_matrix(self._std_dev.flatten(), - self._std_dev.shape) + self._std_dev = lil_array(self._std_dev.flatten(), self._std_dev.shape) self.with_batch_statistics = True @@ -588,7 +586,7 @@ class Tally(IDManagerMixin): self._vov[mask] = numerator[mask]/denominator[mask] - 1.0/n if self.sparse: - self._vov = sps.lil_matrix(self._vov.flatten(), self._vov.shape) + self._vov = lil_array(self._vov.flatten(), self._vov.shape) if self.sparse: return np.reshape(self._vov.toarray(), self.shape) @@ -963,22 +961,17 @@ class Tally(IDManagerMixin): # Convert NumPy arrays to SciPy sparse LIL matrices if sparse and not self.sparse: if self._sum is not None: - self._sum = sps.lil_matrix(self._sum.flatten(), self._sum.shape) + self._sum = lil_array(self._sum.flatten(), self._sum.shape) if self._sum_sq is not None: - self._sum_sq = sps.lil_matrix(self._sum_sq.flatten(), - self._sum_sq.shape) + self._sum_sq = lil_array(self._sum_sq.flatten(), self._sum_sq.shape) if self._sum_third is not None: - self._sum_third = sps.lil_matrix(self._sum_third.flatten(), - self._sum_third.shape) + self._sum_third = lil_array(self._sum_third.flatten(), self._sum_third.shape) if self._sum_fourth is not None: - self._sum_fourth = sps.lil_matrix(self._sum_fourth.flatten(), - self._sum_fourth.shape) + self._sum_fourth = lil_array(self._sum_fourth.flatten(), self._sum_fourth.shape) if self._mean is not None: - self._mean = sps.lil_matrix(self._mean.flatten(), - self._mean.shape) + self._mean = lil_array(self._mean.flatten(), self._mean.shape) if self._std_dev is not None: - self._std_dev = sps.lil_matrix(self._std_dev.flatten(), - self._std_dev.shape) + self._std_dev = lil_array(self._std_dev.flatten(), self._std_dev.shape) self._sparse = True From 60ddafa9b385490ac5935ca0420634c2bba398a7 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Mon, 5 Jan 2026 21:57:05 +0100 Subject: [PATCH 189/373] Open dagmc model file within a context manager (#3706) --- openmc/dagmc.py | 26 ++++++++++++-------------- 1 file changed, 12 insertions(+), 14 deletions(-) diff --git a/openmc/dagmc.py b/openmc/dagmc.py index 3cb48ddf1..fd4258225 100644 --- a/openmc/dagmc.py +++ b/openmc/dagmc.py @@ -223,21 +223,19 @@ class DAGMCUniverse(openmc.UniverseBase): @property def material_names(self): - dagmc_file_contents = h5py.File(self.filename) - material_tags_hex = dagmc_file_contents['/tstt/tags/NAME'].get( - 'values') material_tags_ascii = [] - for tag in material_tags_hex: - candidate_tag = tag.tobytes().decode().replace('\x00', '') - # tags might be for temperature or reflective surfaces - if candidate_tag.startswith('mat:'): - # if name ends with _comp remove it, it is not parsed - if candidate_tag.endswith('_comp'): - candidate_tag = candidate_tag[:-5] - # removes first 4 characters as openmc.Material name should be - # set without the 'mat:' part of the tag - material_tags_ascii.append(candidate_tag[4:]) - + with h5py.File(self.filename) as dagmc_file_contents: + material_tags_hex = dagmc_file_contents['/tstt/tags/NAME'].get('values') + for tag in material_tags_hex: + candidate_tag = tag.tobytes().decode().replace('\x00', '') + # tags might be for temperature or reflective surfaces + if candidate_tag.startswith('mat:'): + # if name ends with _comp remove it, it is not parsed + if candidate_tag.endswith('_comp'): + candidate_tag = candidate_tag[:-5] + # removes first 4 characters as openmc.Material name should be + # set without the 'mat:' part of the tag + material_tags_ascii.append(candidate_tag[4:]) return sorted(set(material_tags_ascii)) def _n_geom_elements(self, geom_type): From 818fd11b18fa1d089a0c1ae648939e23b56aa185 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Tue, 6 Jan 2026 11:29:46 +0200 Subject: [PATCH 190/373] Simplify rectangular lattice crossing and correctly handle corner checks (#3703) Co-authored-by: Paul Romano --- src/lattice.cpp | 54 ++--- .../lattice_corner_crossing/__init__.py | 0 .../lattice_corner_crossing/inputs_true.dat | 58 +++++ .../lattice_corner_crossing/results_true.dat | 201 ++++++++++++++++++ .../lattice_corner_crossing/test.py | 83 ++++++++ 5 files changed, 358 insertions(+), 38 deletions(-) create mode 100644 tests/regression_tests/lattice_corner_crossing/__init__.py create mode 100644 tests/regression_tests/lattice_corner_crossing/inputs_true.dat create mode 100644 tests/regression_tests/lattice_corner_crossing/results_true.dat create mode 100644 tests/regression_tests/lattice_corner_crossing/test.py diff --git a/src/lattice.cpp b/src/lattice.cpp index efbfcb216..92d451f61 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -260,46 +260,24 @@ std::pair> RectLattice::distance( // Determine the oncoming edge. double x0 {copysign(0.5 * pitch_[0], u.x)}; double y0 {copysign(0.5 * pitch_[1], u.y)}; + double z0; - // Left and right sides - double d {INFTY}; - array lattice_trans; - if ((std::abs(x - x0) > FP_PRECISION) && u.x != 0) { - d = (x0 - x) / u.x; - if (u.x > 0) { - lattice_trans = {1, 0, 0}; - } else { - lattice_trans = {-1, 0, 0}; - } - } - - // Front and back sides - if ((std::abs(y - y0) > FP_PRECISION) && u.y != 0) { - double this_d = (y0 - y) / u.y; - if (this_d < d) { - d = this_d; - if (u.y > 0) { - lattice_trans = {0, 1, 0}; - } else { - lattice_trans = {0, -1, 0}; - } - } - } - - // Top and bottom sides + double d = std::min( + u.x != 0.0 ? (x0 - x) / u.x : INFTY, u.y != 0.0 ? (y0 - y) / u.y : INFTY); if (is_3d_) { - double z0 {copysign(0.5 * pitch_[2], u.z)}; - if ((std::abs(z - z0) > FP_PRECISION) && u.z != 0) { - double this_d = (z0 - z) / u.z; - if (this_d < d) { - d = this_d; - if (u.z > 0) { - lattice_trans = {0, 0, 1}; - } else { - lattice_trans = {0, 0, -1}; - } - } - } + z0 = copysign(0.5 * pitch_[2], u.z); + d = std::min(d, u.z != 0.0 ? (z0 - z) / u.z : INFTY); + } + + // Determine which lattice boundaries are being crossed + array lattice_trans = {0, 0, 0}; + if (u.x != 0.0 && std::abs(x + u.x * d - x0) < FP_PRECISION) + lattice_trans[0] = copysign(1, u.x); + if (u.y != 0.0 && std::abs(y + u.y * d - y0) < FP_PRECISION) + lattice_trans[1] = copysign(1, u.y); + if (is_3d_) { + if (u.z != 0.0 && std::abs(z + u.z * d - z0) < FP_PRECISION) + lattice_trans[2] = copysign(1, u.z); } return {d, lattice_trans}; diff --git a/tests/regression_tests/lattice_corner_crossing/__init__.py b/tests/regression_tests/lattice_corner_crossing/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/lattice_corner_crossing/inputs_true.dat b/tests/regression_tests/lattice_corner_crossing/inputs_true.dat new file mode 100644 index 000000000..4b49b1403 --- /dev/null +++ b/tests/regression_tests/lattice_corner_crossing/inputs_true.dat @@ -0,0 +1,58 @@ + + + + + + + + + + + + + + + + + + + 10.0 10.0 + 2 2 + -10.0 -10.0 + +1 2 +2 1 + + + + + + + + + fixed source + 1000 + 10 + + + -0.7071067811865476 -0.7071067811865475 0.0 + + + + + + + 10 10 + -20.0 -20.0 + 20.0 20.0 + + + 1 + + + 1 + flux + tracklength + + + diff --git a/tests/regression_tests/lattice_corner_crossing/results_true.dat b/tests/regression_tests/lattice_corner_crossing/results_true.dat new file mode 100644 index 000000000..bd81cf535 --- /dev/null +++ b/tests/regression_tests/lattice_corner_crossing/results_true.dat @@ -0,0 +1,201 @@ +tally 1: +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +2.648775E-03 +7.016009E-06 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +2.981847E-03 +8.891414E-06 +3.331677E-03 +1.110007E-05 +6.742237E-03 +4.545776E-05 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +4.388206E-03 +1.925636E-05 +2.032104E-03 +4.129446E-06 +3.014946E-03 +9.089898E-06 +7.058968E-03 +4.982903E-05 +9.013188E-04 +8.123755E-07 +7.501461E-04 +5.627191E-07 +0.000000E+00 +0.000000E+00 +5.134898E-03 +2.636718E-05 +1.207302E-03 +1.457579E-06 +3.045925E-03 +9.277657E-06 +4.132399E-03 +1.707672E-05 +1.055271E-02 +5.829711E-05 +4.014909E-03 +1.611949E-05 +2.698215E-03 +7.280363E-06 +1.751215E-02 +1.073504E-04 +1.356908E-02 +9.589157E-05 +5.451466E-03 +2.971848E-05 +3.165676E-04 +1.002151E-07 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +3.724938E-03 +1.387516E-05 +2.812863E-03 +7.278837E-06 +1.000700E+01 +1.001402E+01 +2.345904E-02 +2.127641E-04 +2.451653E-02 +1.750725E-04 +8.695904E-03 +5.553981E-05 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +4.947565E-03 +2.447840E-05 +1.725721E-02 +8.878803E-05 +5.656444E+01 +3.199538E+02 +2.159961E-02 +1.034364E-04 +3.091063E-02 +5.543317E-04 +4.232209E-03 +1.791159E-05 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +4.716170E-03 +2.224226E-05 +1.321855E-02 +5.288265E-05 +5.309576E-02 +7.984865E-04 +5.656179E+01 +3.199238E+02 +2.399311E-02 +2.936670E-04 +4.680753E-02 +9.526509E-04 +1.074699E-02 +1.154978E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +4.526425E-03 +2.048853E-05 +3.983003E-03 +9.553596E-06 +1.726789E-02 +9.579848E-05 +3.355605E-02 +3.331438E-04 +3.578422E-02 +3.560242E-04 +5.649209E+01 +3.191358E+02 +2.591495E-02 +4.169753E-04 +9.484744E-03 +8.065715E-05 +0.000000E+00 +0.000000E+00 +4.232587E-03 +9.113263E-06 +5.787378E-03 +2.194940E-05 +6.193626E-03 +2.357423E-05 +4.552787E-03 +6.987360E-06 +9.641308E-03 +3.506339E-05 +1.303892E-02 +4.378408E-05 +1.831744E-02 +8.836683E-05 +3.024725E+01 +9.148969E+01 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +1.488204E-03 +2.214752E-06 +5.067487E-03 +1.520987E-05 +7.550927E-03 +2.993991E-05 +3.215559E-03 +1.033982E-05 +4.258525E-03 +1.205064E-05 +2.115487E-03 +4.475286E-06 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 diff --git a/tests/regression_tests/lattice_corner_crossing/test.py b/tests/regression_tests/lattice_corner_crossing/test.py new file mode 100644 index 000000000..4684d144e --- /dev/null +++ b/tests/regression_tests/lattice_corner_crossing/test.py @@ -0,0 +1,83 @@ +""" +This test is designed to ensure that we account for potential corner crossings +in floating point precision. + +""" + +from math import pi, cos, sin + +import openmc +import pytest + +from tests.testing_harness import PyAPITestHarness + + +@pytest.fixture +def model(): + model = openmc.Model() + + # Length of lattice on each side + lat_size = 20.0 + + # Angle that we're crossing the corner at + phi = pi/4.0 + + air = openmc.Material() + air.set_density('g/cm3', 0.001) + air.add_nuclide('N14', 1.0) + metal = openmc.Material() + metal.set_density('g/cm3', 7.0) + metal.add_nuclide('Fe56', 1.0) + + metal_cell = openmc.Cell(fill=metal) + metal_uni = openmc.Universe(cells=[metal_cell]) + + air_cell = openmc.Cell(fill=air) + air_uni = openmc.Universe(cells=[air_cell]) + + # Define a checkerboard lattice + lattice = openmc.RectLattice() + lattice.lower_left = (-lat_size/2.0, -lat_size/2.0) + lattice.pitch = (lat_size/2, lat_size/2) + lattice.universes = [ + [metal_uni, air_uni], + [air_uni, metal_uni] + ] + + box = openmc.model.RectangularPrism(lat_size, lat_size) + cyl = openmc.ZCylinder(r=lat_size, boundary_type='vacuum') + outside_lattice = openmc.Cell(region=-cyl & +box, fill=air) + inside_lattice = openmc.Cell(region=-box, fill=lattice) + + model.geometry = openmc.Geometry([outside_lattice, inside_lattice]) + + # Set all runtime parameters + model.settings.run_mode = 'fixed source' + model.settings.batches = 10 + model.settings.particles = 1000 + + # Define a source located outside the lattice and pointing straight into its + # corner at 45 degrees + model.settings.source = openmc.IndependentSource( + space=openmc.stats.Point((-cos(phi), -sin(phi), 0.0)), + angle=openmc.stats.Monodirectional((cos(phi), sin(phi), 0.0)) + ) + + # Create a mesh tally + mesh = openmc.RegularMesh() + mesh.dimension = (10, 10) + mesh.lower_left = (-lat_size, -lat_size) + mesh.upper_right = (lat_size, lat_size) + mesh_filter = openmc.MeshFilter(mesh) + tally = openmc.Tally(tally_id=1) + tally.filters = [mesh_filter] + tally.scores = ['flux'] + tally.estimator = 'tracklength' + model.tallies = [tally] + + return model + + +def test_lattice_corner_crossing(model): + harness = PyAPITestHarness('statepoint.10.h5', model) + harness.main() From c7d7fa4613146e97e22a5b616b4b70ca7640629d Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Tue, 6 Jan 2026 15:29:40 +0200 Subject: [PATCH 191/373] Fix a bug in rotational periodic boundary conditions (#3692) Co-authored-by: Paul Romano --- include/openmc/boundary_condition.h | 2 + include/openmc/surface.h | 35 ++++++++- src/boundary_condition.cpp | 73 +++++++------------ src/geometry_aux.cpp | 7 +- src/particle.cpp | 4 +- src/surface.cpp | 39 ++++++++-- .../{ => False-False}/inputs_true.dat | 0 .../{ => False-False}/results_true.dat | 0 .../periodic_6fold/False-True/inputs_true.dat | 34 +++++++++ .../False-True/results_true.dat | 2 + .../periodic_6fold/True-False/inputs_true.dat | 34 +++++++++ .../True-False/results_true.dat | 2 + .../periodic_6fold/True-True/inputs_true.dat | 34 +++++++++ .../periodic_6fold/True-True/results_true.dat | 2 + tests/regression_tests/periodic_6fold/test.py | 55 ++++++++++---- tests/unit_tests/test_periodic_bc.py | 47 ++++++++++++ 16 files changed, 297 insertions(+), 73 deletions(-) rename tests/regression_tests/periodic_6fold/{ => False-False}/inputs_true.dat (100%) rename tests/regression_tests/periodic_6fold/{ => False-False}/results_true.dat (100%) create mode 100644 tests/regression_tests/periodic_6fold/False-True/inputs_true.dat create mode 100644 tests/regression_tests/periodic_6fold/False-True/results_true.dat create mode 100644 tests/regression_tests/periodic_6fold/True-False/inputs_true.dat create mode 100644 tests/regression_tests/periodic_6fold/True-False/results_true.dat create mode 100644 tests/regression_tests/periodic_6fold/True-True/inputs_true.dat create mode 100644 tests/regression_tests/periodic_6fold/True-True/results_true.dat create mode 100644 tests/unit_tests/test_periodic_bc.py diff --git a/include/openmc/boundary_condition.h b/include/openmc/boundary_condition.h index 5a14239e8..89bf7ca8b 100644 --- a/include/openmc/boundary_condition.h +++ b/include/openmc/boundary_condition.h @@ -152,6 +152,8 @@ public: protected: //! Angle about the axis by which particle coordinates will be rotated double angle_; + //! Do we need to flip surfaces senses when applying the transformation? + bool flip_sense_; //! Ensure that choice of axes is right handed. axis_1_idx_ corresponds to the //! independent axis and axis_2_idx_ corresponds to the dependent axis in the //! 2D plane perpendicular to the planes' axis of rotation diff --git a/include/openmc/surface.h b/include/openmc/surface.h index 549e8f6ab..2d8580345 100644 --- a/include/openmc/surface.h +++ b/include/openmc/surface.h @@ -2,6 +2,7 @@ #define OPENMC_SURFACE_H #include // For numeric_limits +#include #include #include @@ -378,7 +379,39 @@ public: // Non-member functions //============================================================================== -void read_surfaces(pugi::xml_node node); +//! Read surface definitions from XML and populate the global surfaces vector. +//! +//! This function parses surface elements from the XML input, creates the +//! appropriate surface objects, and identifies periodic surfaces along with +//! their albedo values and sense information. +//! +//! \param node XML node containing surface definitions +//! \param[out] periodic_pairs Set of surface ID pairs representing periodic +//! boundary conditions +//! \param[out] albedo_map Map of surface IDs to albedo values for periodic +//! surfaces +//! \param[out] periodic_sense_map Map of surface IDs to their sense values +//! (used to determine orientation for periodic BCs) +void read_surfaces(pugi::xml_node node, + std::set>& periodic_pairs, + std::unordered_map& albedo_map, + std::unordered_map& periodic_sense_map); + +//! Resolve periodic surface pairs and assign boundary conditions. +//! +//! This function completes the setup of periodic boundary conditions by +//! resolving unpaired periodic surfaces, determining whether each pair +//! represents translational or rotational periodicity based on surface +//! normals, and assigning the appropriate boundary condition objects. +//! +//! \param[inout] periodic_pairs Set of surface ID pairs representing periodic +//! boundary conditions; unpaired entries are resolved +//! \param albedo_map Map of surface IDs to albedo values for periodic surfaces +//! \param periodic_sense_map Map of surface IDs to their sense values (used to +//! determine orientation for periodic BCs) +void prepare_boundary_conditions(std::set>& periodic_pairs, + std::unordered_map& albedo_map, + std::unordered_map& periodic_sense_map); void free_memory_surfaces(); diff --git a/src/boundary_condition.cpp b/src/boundary_condition.cpp index 2840b3c7d..eb095d8c5 100644 --- a/src/boundary_condition.cpp +++ b/src/boundary_condition.cpp @@ -160,7 +160,7 @@ void TranslationalPeriodicBC::handle_particle( RotationalPeriodicBC::RotationalPeriodicBC( int i_surf, int j_surf, PeriodicAxis axis) - : PeriodicBC(i_surf, j_surf) + : PeriodicBC(std::abs(i_surf) - 1, std::abs(j_surf) - 1) { Surface& surf1 {*model::surfaces[i_surf_]}; Surface& surf2 {*model::surfaces[j_surf_]}; @@ -173,14 +173,9 @@ RotationalPeriodicBC::RotationalPeriodicBC( axis_2_idx_ = 2; // z component dependent break; case y: - // for a right handed coordinate system, z should be the independent axis - // but this would cause the y-rotation case to be different than the other - // two. using a left handed coordinate system and a negative rotation the - // compute angle and rotation matrix behavior mimics that of the x and z - // cases zero_axis_idx_ = 1; // y component of plane must be zero - axis_1_idx_ = 0; // x component independent - axis_2_idx_ = 2; // z component dependent + axis_1_idx_ = 2; // z component independent + axis_2_idx_ = 0; // x component dependent break; case z: zero_axis_idx_ = 2; // z component of plane must be zero @@ -192,10 +187,16 @@ RotationalPeriodicBC::RotationalPeriodicBC( fmt::format("You've specified an axis that is not x, y, or z.")); } + Direction ax = {0.0, 0.0, 0.0}; + ax[zero_axis_idx_] = 1.0; + + auto i_sign = std::copysign(1, i_surf); + auto j_sign = -std::copysign(1, j_surf); + // Compute the surface normal vectors and make sure they are perpendicular // to the correct axis - Direction norm1 = surf1.normal({0, 0, 0}); - Direction norm2 = surf2.normal({0, 0, 0}); + Direction norm1 = i_sign * surf1.normal({0, 0, 0}); + Direction norm2 = j_sign * surf2.normal({0, 0, 0}); // Make sure both surfaces intersect the origin if (std::abs(surf1.evaluate({0, 0, 0})) > FP_COINCIDENT) { throw std::invalid_argument(fmt::format( @@ -212,8 +213,15 @@ RotationalPeriodicBC::RotationalPeriodicBC( surf2.id_)); } - angle_ = compute_periodic_rotation(norm1[axis_2_idx_], norm1[axis_1_idx_], - norm2[axis_2_idx_], norm2[axis_1_idx_]); + // Compute the signed rotation angle about the periodic axis. Note that + // (n1×n2)·a = |n1||n2|sin(θ) and n1·n2 = |n1||n2|cos(θ), where a is the axis + // of rotation. + auto c = norm1.cross(norm2); + angle_ = std::atan2(c.dot(ax), norm1.dot(norm2)); + + // If the normals point in the same general direction, the surface sense + // should change when crossing the boundary + flip_sense_ = (i_sign * j_sign > 0.0); // Warn the user if the angle does not evenly divide a circle double rem = std::abs(std::remainder((2 * PI / angle_), 1.0)); @@ -225,47 +233,18 @@ RotationalPeriodicBC::RotationalPeriodicBC( } } -double RotationalPeriodicBC::compute_periodic_rotation( - double rise_1, double run_1, double rise_2, double run_2) const -{ - // Compute the BC rotation angle. Here it is assumed that both surface - // normal vectors point inwards---towards the valid geometry region. - // Consequently, the rotation angle is not the difference between the two - // normals, but is instead the difference between one normal and one - // anti-normal. (An incident ray on one surface must be an outgoing ray on - // the other surface after rotation hence the anti-normal.) - double theta1 = std::atan2(rise_1, run_1); - double theta2 = std::atan2(rise_2, run_2) + PI; - return theta2 - theta1; -} - void RotationalPeriodicBC::handle_particle( Particle& p, const Surface& surf) const { - int i_particle_surf = p.surface_index(); + int new_surface = p.surface() > 0 ? -(j_surf_ + 1) : j_surf_ + 1; + if (flip_sense_) + new_surface = -new_surface; - // Figure out which of the two BC surfaces were struck to figure out if a - // forward or backward rotation is required. Specify the other surface as - // the particle's new surface. - double theta; - int new_surface; - if (i_particle_surf == i_surf_) { - theta = angle_; - new_surface = p.surface() > 0 ? -(j_surf_ + 1) : j_surf_ + 1; - } else if (i_particle_surf == j_surf_) { - theta = -angle_; - new_surface = p.surface() > 0 ? -(i_surf_ + 1) : i_surf_ + 1; - } else { - throw std::runtime_error( - "Called BoundaryCondition::handle_particle after " - "hitting a surface, but that surface is not recognized by the BC."); - } - - // Rotate the particle's position and direction about the z-axis. + // Rotate the particle's position and direction. Position r = p.r(); Direction u = p.u(); - double cos_theta = std::cos(theta); - double sin_theta = std::sin(theta); + double cos_theta = std::cos(angle_); + double sin_theta = std::sin(angle_); Position new_r; new_r[zero_axis_idx_] = r[zero_axis_idx_]; diff --git a/src/geometry_aux.cpp b/src/geometry_aux.cpp index 8a145fb1f..a740740c1 100644 --- a/src/geometry_aux.cpp +++ b/src/geometry_aux.cpp @@ -55,8 +55,13 @@ void read_geometry_xml() void read_geometry_xml(pugi::xml_node root) { // Read surfaces, cells, lattice - read_surfaces(root); + std::set> periodic_pairs; + std::unordered_map albedo_map; + std::unordered_map periodic_sense_map; + + read_surfaces(root, periodic_pairs, albedo_map, periodic_sense_map); read_cells(root); + prepare_boundary_conditions(periodic_pairs, albedo_map, periodic_sense_map); read_lattices(root); // Check to make sure a boundary condition was applied to at least one diff --git a/src/particle.cpp b/src/particle.cpp index 2d70d715e..b9f9c8f86 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -744,9 +744,7 @@ void Particle::cross_periodic_bc( if (!neighbor_list_find_cell(*this)) { mark_as_lost("Couldn't find particle after hitting periodic " "boundary on surface " + - std::to_string(surf.id_) + - ". The normal vector " - "of one periodic surface may need to be reversed."); + std::to_string(surf.id_) + "."); return; } diff --git a/src/surface.cpp b/src/surface.cpp index bc9c7f4a9..9ac1c41b4 100644 --- a/src/surface.cpp +++ b/src/surface.cpp @@ -9,6 +9,7 @@ #include #include "openmc/array.h" +#include "openmc/cell.h" #include "openmc/container_util.h" #include "openmc/error.h" #include "openmc/external/quartic_solver.h" @@ -1169,7 +1170,10 @@ Direction SurfaceZTorus::normal(Position r) const //============================================================================== -void read_surfaces(pugi::xml_node node) +void read_surfaces(pugi::xml_node node, + std::set>& periodic_pairs, + std::unordered_map& albedo_map, + std::unordered_map& periodic_sense_map) { // Count the number of surfaces int n_surfaces = 0; @@ -1180,8 +1184,6 @@ void read_surfaces(pugi::xml_node node) // Loop over XML surface elements and populate the array. Keep track of // periodic surfaces and their albedos. model::surfaces.reserve(n_surfaces); - std::set> periodic_pairs; - std::unordered_map albedo_map; { pugi::xml_node surf_node; int i_surf; @@ -1244,6 +1246,7 @@ void read_surfaces(pugi::xml_node node) if (check_for_node(surf_node, "boundary")) { std::string surf_bc = get_node_value(surf_node, "boundary", true, true); if (surf_bc == "periodic") { + periodic_sense_map[model::surfaces.back()->id_] = 0; // Check for surface albedo. Skip sanity check as it is already done // in the Surface class's constructor. if (check_for_node(surf_node, "albedo")) { @@ -1275,6 +1278,28 @@ void read_surfaces(pugi::xml_node node) fmt::format("Two or more surfaces use the same unique ID: {}", id)); } } +} + +void prepare_boundary_conditions(std::set>& periodic_pairs, + std::unordered_map& albedo_map, + std::unordered_map& periodic_sense_map) +{ + // Fill the senses map for periodic surfaces + auto n_periodic = periodic_sense_map.size(); + for (const auto& cell : model::cells) { + if (n_periodic == 0) + break; // Early exit once all periodic surfaces found + + for (auto s : cell->surfaces()) { + auto surf_idx = std::abs(s) - 1; + auto id = model::surfaces[surf_idx]->id_; + + if (periodic_sense_map.count(id)) { + periodic_sense_map[id] = std::copysign(1, s); + --n_periodic; + } + } + } // Resolve unpaired periodic surfaces. A lambda function is used with // std::find_if to identify the unpaired surfaces. @@ -1370,8 +1395,12 @@ void read_surfaces(pugi::xml_node node) "indicates that the two planes are not periodic about the X, Y, or Z " "axis, which is not supported.")); } - surf1.bc_ = make_unique(i_surf, j_surf, axis); - surf2.bc_ = make_unique(i_surf, j_surf, axis); + auto i_sign = periodic_sense_map[periodic_pair.first]; + auto j_sign = periodic_sense_map[periodic_pair.second]; + surf1.bc_ = make_unique( + i_sign * (i_surf + 1), j_sign * (j_surf + 1), axis); + surf2.bc_ = make_unique( + j_sign * (j_surf + 1), i_sign * (i_surf + 1), axis); } // If albedo data is present in albedo map, set the boundary albedo. diff --git a/tests/regression_tests/periodic_6fold/inputs_true.dat b/tests/regression_tests/periodic_6fold/False-False/inputs_true.dat similarity index 100% rename from tests/regression_tests/periodic_6fold/inputs_true.dat rename to tests/regression_tests/periodic_6fold/False-False/inputs_true.dat diff --git a/tests/regression_tests/periodic_6fold/results_true.dat b/tests/regression_tests/periodic_6fold/False-False/results_true.dat similarity index 100% rename from tests/regression_tests/periodic_6fold/results_true.dat rename to tests/regression_tests/periodic_6fold/False-False/results_true.dat diff --git a/tests/regression_tests/periodic_6fold/False-True/inputs_true.dat b/tests/regression_tests/periodic_6fold/False-True/inputs_true.dat new file mode 100644 index 000000000..cbc1e9100 --- /dev/null +++ b/tests/regression_tests/periodic_6fold/False-True/inputs_true.dat @@ -0,0 +1,34 @@ + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 1000 + 4 + 0 + + + 0 0 0 5 5 0 + + + + diff --git a/tests/regression_tests/periodic_6fold/False-True/results_true.dat b/tests/regression_tests/periodic_6fold/False-True/results_true.dat new file mode 100644 index 000000000..04aa30878 --- /dev/null +++ b/tests/regression_tests/periodic_6fold/False-True/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +1.848492E+00 2.933785E-03 diff --git a/tests/regression_tests/periodic_6fold/True-False/inputs_true.dat b/tests/regression_tests/periodic_6fold/True-False/inputs_true.dat new file mode 100644 index 000000000..675a8b300 --- /dev/null +++ b/tests/regression_tests/periodic_6fold/True-False/inputs_true.dat @@ -0,0 +1,34 @@ + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 1000 + 4 + 0 + + + 0 0 0 5 5 0 + + + + diff --git a/tests/regression_tests/periodic_6fold/True-False/results_true.dat b/tests/regression_tests/periodic_6fold/True-False/results_true.dat new file mode 100644 index 000000000..04aa30878 --- /dev/null +++ b/tests/regression_tests/periodic_6fold/True-False/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +1.848492E+00 2.933785E-03 diff --git a/tests/regression_tests/periodic_6fold/True-True/inputs_true.dat b/tests/regression_tests/periodic_6fold/True-True/inputs_true.dat new file mode 100644 index 000000000..e5ac03b48 --- /dev/null +++ b/tests/regression_tests/periodic_6fold/True-True/inputs_true.dat @@ -0,0 +1,34 @@ + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 1000 + 4 + 0 + + + 0 0 0 5 5 0 + + + + diff --git a/tests/regression_tests/periodic_6fold/True-True/results_true.dat b/tests/regression_tests/periodic_6fold/True-True/results_true.dat new file mode 100644 index 000000000..04aa30878 --- /dev/null +++ b/tests/regression_tests/periodic_6fold/True-True/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +1.848492E+00 2.933785E-03 diff --git a/tests/regression_tests/periodic_6fold/test.py b/tests/regression_tests/periodic_6fold/test.py index 272c65df5..bded1c465 100644 --- a/tests/regression_tests/periodic_6fold/test.py +++ b/tests/regression_tests/periodic_6fold/test.py @@ -1,14 +1,16 @@ from math import sin, cos, pi import openmc +from openmc.utility_funcs import change_directory import pytest from tests.testing_harness import PyAPITestHarness -@pytest.fixture -def model(): - model = openmc.model.Model() +@pytest.mark.parametrize("flip1", [False, True]) +@pytest.mark.parametrize("flip2", [False, True]) +def test_periodic(flip1, flip2): + model = openmc.Model() # Define materials water = openmc.Material() @@ -27,31 +29,52 @@ def model(): # answers. theta1 = (-1/6 + 1/2) * pi theta2 = (1/6 - 1/2) * pi - plane1 = openmc.Plane(a=cos(theta1), b=sin(theta1), boundary_type='periodic') - plane2 = openmc.Plane(a=cos(theta2), b=sin(theta2), boundary_type='periodic') + if flip1: + plane1 = openmc.Plane(a=-cos(theta1), b=-sin(theta1), boundary_type='periodic') + else: + plane1 = openmc.Plane(a=cos(theta1), b=sin(theta1), boundary_type='periodic') + if flip2: + plane2 = openmc.Plane(a=-cos(theta2), b=-sin(theta2), boundary_type='periodic') + else: + plane2 = openmc.Plane(a=cos(theta2), b=sin(theta2), boundary_type='periodic') x_max = openmc.XPlane(5., boundary_type='reflective') z_cyl = openmc.ZCylinder(x0=3*cos(pi/6), y0=3*sin(pi/6), r=2.0) - outside_cyl = openmc.Cell(1, fill=water, region=( - +plane1 & +plane2 & -x_max & +z_cyl)) - inside_cyl = openmc.Cell(2, fill=fuel, region=( - +plane1 & +plane2 & -z_cyl)) + match (flip1, flip2): + case (False, False): + outside_cyl = openmc.Cell(1, fill=water, region=( + +plane1 & +plane2 & -x_max & +z_cyl)) + inside_cyl = openmc.Cell(2, fill=fuel, region=( + +plane1 & +plane2 & -z_cyl)) + case (False, True): + outside_cyl = openmc.Cell(1, fill=water, region=( + +plane1 & -plane2 & -x_max & +z_cyl)) + inside_cyl = openmc.Cell(2, fill=fuel, region=( + +plane1 & -plane2 & -z_cyl)) + case (True, False): + outside_cyl = openmc.Cell(1, fill=water, region=( + -plane1 & +plane2 & -x_max & +z_cyl)) + inside_cyl = openmc.Cell(2, fill=fuel, region=( + -plane1 & +plane2 & -z_cyl)) + case (True, True): + outside_cyl = openmc.Cell(1, fill=water, region=( + -plane1 & -plane2 & -x_max & +z_cyl)) + inside_cyl = openmc.Cell(2, fill=fuel, region=( + -plane1 & -plane2 & -z_cyl)) root_universe = openmc.Universe(0, cells=(outside_cyl, inside_cyl)) model.geometry = openmc.Geometry(root_universe) # Define settings - model.settings = openmc.Settings() model.settings.particles = 1000 model.settings.batches = 4 model.settings.inactive = 0 - model.settings.source = openmc.IndependentSource(space=openmc.stats.Box( - (0, 0, 0), (5, 5, 0)) + model.settings.source = openmc.IndependentSource( + space=openmc.stats.Box((0, 0, 0), (5, 5, 0)) ) - return model + with change_directory(f'{flip1}-{flip2}'): + harness = PyAPITestHarness('statepoint.4.h5', model) + harness.main() -def test_periodic(model): - harness = PyAPITestHarness('statepoint.4.h5', model) - harness.main() diff --git a/tests/unit_tests/test_periodic_bc.py b/tests/unit_tests/test_periodic_bc.py new file mode 100644 index 000000000..4cc126abc --- /dev/null +++ b/tests/unit_tests/test_periodic_bc.py @@ -0,0 +1,47 @@ +from math import cos, sin, radians +import random + +import openmc +import pytest + + +@pytest.mark.parametrize("angle", [30., 45., 60., 90., 120.]) +def test_rotational_periodic_bc(angle): + # Pick random starting angle + start = random.uniform(0., 360.) + degrees = angle + ang1 = radians(start) + ang2 = radians(start + degrees) + + # Define three points on each plane and then randomly shuffle them + p1_points = [(0., 0., 0.), (cos(ang1), sin(ang1), 0.), (0., 0., 1.)] + p2_points = [(0., 0., 0.), (cos(ang2), sin(ang2), 0.), (0., 0., 1.)] + random.shuffle(p1_points) + random.shuffle(p2_points) + + # Create periodic planes and a cylinder + p1 = openmc.Plane.from_points(*p1_points, boundary_type='periodic') + p2 = openmc.Plane.from_points(*p2_points, boundary_type='periodic') + p1.periodic_surface = p2 + zcyl = openmc.ZCylinder(r=5., boundary_type='vacuum') + + # Figure out which side of planes to use based on a point in the middle + ang_mid = radians(start + degrees/2.) + mid_point = (cos(ang_mid), sin(ang_mid), 0.) + r1 = -p1 if mid_point in -p1 else +p1 + r2 = -p2 if mid_point in -p2 else +p2 + + # Create one cell bounded by the two planes and the cylinder + mat = openmc.Material(density=1.0, density_units='g/cm3', components={'U235': 1.0}) + cell = openmc.Cell(fill=mat, region=r1 & r2 & -zcyl) + + # Make the model complete + model = openmc.Model() + model.geometry = openmc.Geometry([cell]) + model.settings.source = openmc.IndependentSource(space=openmc.stats.Point(mid_point)) + model.settings.particles = 1000 + model.settings.batches = 10 + model.settings.inactive = 5 + + # Run the model + model.run() From 10f2b7534c44104324b2baeabc89330fc39bd9fb Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 6 Jan 2026 21:18:23 +0100 Subject: [PATCH 192/373] Fixing group names in MGXS HDF5 file (#3708) --- openmc/mgxs/mgxs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openmc/mgxs/mgxs.py b/openmc/mgxs/mgxs.py index f621db092..12b8f6a75 100644 --- a/openmc/mgxs/mgxs.py +++ b/openmc/mgxs/mgxs.py @@ -1923,7 +1923,7 @@ class MGXS: # Create an HDF5 group for the subdomain if self.domain_type == 'distribcell': - group_name = ''.zfill(num_digits) + group_name = str(subdomain).zfill(num_digits) subdomain_group = domain_group.require_group(group_name) else: subdomain_group = domain_group From 7dceb1d80a1412cdf9c7a893b48ef16af379ead5 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 6 Jan 2026 23:59:38 +0100 Subject: [PATCH 193/373] closing mgxs h5py file with context manager (#3707) Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> --- openmc/mgxs_library.py | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/openmc/mgxs_library.py b/openmc/mgxs_library.py index 4bc2d4a5a..414bf7cbd 100644 --- a/openmc/mgxs_library.py +++ b/openmc/mgxs_library.py @@ -2554,20 +2554,20 @@ class MGXSLibrary: "must be set") check_type('filename', filename, (str, PathLike)) - file = h5py.File(filename, 'r') + with h5py.File(filename, 'r') as file: - # Check filetype and version - check_filetype_version(file, _FILETYPE_MGXS_LIBRARY, - _VERSION_MGXS_LIBRARY) + # Check filetype and version + check_filetype_version(file, _FILETYPE_MGXS_LIBRARY, + _VERSION_MGXS_LIBRARY) - group_structure = file.attrs['group structure'] - num_delayed_groups = file.attrs['delayed_groups'] - energy_groups = openmc.mgxs.EnergyGroups(group_structure) - data = cls(energy_groups, num_delayed_groups) + group_structure = file.attrs['group structure'] + num_delayed_groups = file.attrs['delayed_groups'] + energy_groups = openmc.mgxs.EnergyGroups(group_structure) + data = cls(energy_groups, num_delayed_groups) - for group_name, group in file.items(): - data.add_xsdata(openmc.XSdata.from_hdf5(group, group_name, - energy_groups, - num_delayed_groups)) + for group_name, group in file.items(): + data.add_xsdata(openmc.XSdata.from_hdf5(group, group_name, + energy_groups, + num_delayed_groups)) return data From 830f075b5c2d5af125f5a947ed98951a9530d0a4 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 6 Jan 2026 16:59:58 -0600 Subject: [PATCH 194/373] Update documentation describing HexLattice orientation (#3709) --- docs/source/io_formats/geometry.rst | 7 ++++--- docs/source/usersguide/geometry.rst | 10 +++++----- openmc/lattice.py | 7 +++++-- 3 files changed, 14 insertions(+), 10 deletions(-) diff --git a/docs/source/io_formats/geometry.rst b/docs/source/io_formats/geometry.rst index dda1efa9a..cef3bb79c 100644 --- a/docs/source/io_formats/geometry.rst +++ b/docs/source/io_formats/geometry.rst @@ -316,9 +316,10 @@ the following attributes or sub-elements: *Default*: None :orientation: - The orientation of the hexagonal lattice. The string "x" indicates that two - sides of the lattice are parallel to the x-axis, whereas the string "y" - indicates that two sides are parallel to the y-axis. + The orientation of the hexagonal lattice. The string "x" indicates that each + lattice element has two faces that are perpendicular to the x-axis, whereas + the string "y" indicates that each lattice element has two faces that are + perpendicular to the y-axis. *Default*: "y" diff --git a/docs/source/usersguide/geometry.rst b/docs/source/usersguide/geometry.rst index f51fbd73c..3224d5fff 100644 --- a/docs/source/usersguide/geometry.rst +++ b/docs/source/usersguide/geometry.rst @@ -415,11 +415,11 @@ to help figure out how to place universes:: Note that by default, hexagonal lattices are positioned such that each lattice -element has two faces that are parallel to the :math:`y` axis. As one example, -to create a three-ring lattice centered at the origin with a pitch of 10 cm -where all the lattice elements centered along the :math:`y` axis are filled with -universe ``u`` and the remainder are filled with universe ``q``, the following -code would work:: +element has two faces that are perpendicular to the :math:`y` axis. As one +example, to create a three-ring lattice centered at the origin with a pitch of +10 cm where all the lattice elements centered along the :math:`y` axis are +filled with universe ``u`` and the remainder are filled with universe ``q``, the +following code would work:: hexlat = openmc.HexLattice() hexlat.center = (0, 0) diff --git a/openmc/lattice.py b/openmc/lattice.py index f0e8b40b0..21849ec40 100644 --- a/openmc/lattice.py +++ b/openmc/lattice.py @@ -1083,8 +1083,11 @@ class HexLattice(Lattice): from the outermost ring), and i is the index with a ring starting from the top and proceeding clockwise. orientation : {'x', 'y'} - str by default 'y' orientation of main lattice diagonal another option - - 'x' + The orientation of the lattice. The 'x' orientation means that each + lattice element has two faces that are perpendicular to the x-axis, + while the 'y' orientation means that each lattice element has two faces + that are perpendicular to the y-axis. By default, the orientation is + 'y'. num_rings : int Number of radial ring positions in the xy-plane num_axial : int From dfc80c70694c238ee64206106843879042e12d6a Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 7 Jan 2026 11:54:57 +0100 Subject: [PATCH 195/373] fixing temperatures setting for mgxs (#3712) --- openmc/mgxs_library.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/openmc/mgxs_library.py b/openmc/mgxs_library.py index 414bf7cbd..c1a15998e 100644 --- a/openmc/mgxs_library.py +++ b/openmc/mgxs_library.py @@ -484,7 +484,8 @@ class XSdata: check_type('temperature', temperature, Real) - temp_store = self.temperatures.tolist().append(temperature) + temp_store = self.temperatures.tolist() + temp_store.append(temperature) self.temperatures = temp_store self._total.append(None) From 551bf0730bacdb5e00ffa5f55e4e2329c448ecf0 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 9 Jan 2026 15:56:40 +0200 Subject: [PATCH 196/373] Simplify translational periodic boundary conditions (#3697) --- src/boundary_condition.cpp | 19 ++----------------- src/surface.cpp | 2 +- 2 files changed, 3 insertions(+), 18 deletions(-) diff --git a/src/boundary_condition.cpp b/src/boundary_condition.cpp index eb095d8c5..5bbda4830 100644 --- a/src/boundary_condition.cpp +++ b/src/boundary_condition.cpp @@ -129,23 +129,8 @@ TranslationalPeriodicBC::TranslationalPeriodicBC(int i_surf, int j_surf) void TranslationalPeriodicBC::handle_particle( Particle& p, const Surface& surf) const { - int i_particle_surf = p.surface_index(); - - // Figure out which of the two BC surfaces were struck then find the - // particle's new location and surface. - Position new_r; - int new_surface; - if (i_particle_surf == i_surf_) { - new_r = p.r() + translation_; - new_surface = p.surface() > 0 ? j_surf_ + 1 : -(j_surf_ + 1); - } else if (i_particle_surf == j_surf_) { - new_r = p.r() - translation_; - new_surface = p.surface() > 0 ? i_surf_ + 1 : -(i_surf_ + 1); - } else { - throw std::runtime_error( - "Called BoundaryCondition::handle_particle after " - "hitting a surface, but that surface is not recognized by the BC."); - } + auto new_r = p.r() + translation_; + int new_surface = p.surface() > 0 ? j_surf_ + 1 : -(j_surf_ + 1); // Handle the effects of the surface albedo on the particle's weight. BoundaryCondition::handle_albedo(p, surf); diff --git a/src/surface.cpp b/src/surface.cpp index 9ac1c41b4..81b756dea 100644 --- a/src/surface.cpp +++ b/src/surface.cpp @@ -1357,7 +1357,7 @@ void prepare_boundary_conditions(std::set>& periodic_pairs, // condition. Otherwise, it is a rotational periodic BC. if (std::abs(1.0 - dot_prod) < FP_PRECISION) { surf1.bc_ = make_unique(i_surf, j_surf); - surf2.bc_ = make_unique(i_surf, j_surf); + surf2.bc_ = make_unique(j_surf, i_surf); } else { // check that both normals have at least one 0 component if (std::abs(norm1.x) > FP_PRECISION && From 8c8867ea1c1ae0ffe387f657726557898ff688f5 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 9 Jan 2026 14:05:51 -0600 Subject: [PATCH 197/373] Add --merge-mode-functions=separate to gcovr call in CI (#3716) --- .github/workflows/ci.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 8a9c7322e..6fc130947 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -186,6 +186,7 @@ jobs: --gcov-ignore-errors source_not_found \ --gcov-ignore-errors output_error \ --gcov-ignore-parse-errors suspicious_hits.warn \ + --merge-mode-functions=separate \ --print-summary \ --lcov -o coverage-cpp.lcov || true From 37e2feb34b5d8665d28abdc64ec18e8a2b007734 Mon Sep 17 00:00:00 2001 From: Perry <100789850+yrrepy@users.noreply.github.com> Date: Sat, 10 Jan 2026 12:04:47 -0800 Subject: [PATCH 198/373] Flux Energy Group Conversion using lethargy-weighted redistribution (#3705) Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> --- docs/source/pythonapi/mgxs.rst | 10 ++ openmc/mgxs/__init__.py | 2 +- openmc/mgxs/groups.py | 136 +++++++++++++++++++++ tests/fns_flux_709.npy | Bin 0 -> 5800 bytes tests/unit_tests/test_mgxs_convert_flux.py | 62 ++++++++++ 5 files changed, 209 insertions(+), 1 deletion(-) create mode 100644 tests/fns_flux_709.npy create mode 100644 tests/unit_tests/test_mgxs_convert_flux.py diff --git a/docs/source/pythonapi/mgxs.rst b/docs/source/pythonapi/mgxs.rst index 392914b36..4141aa0a0 100644 --- a/docs/source/pythonapi/mgxs.rst +++ b/docs/source/pythonapi/mgxs.rst @@ -11,6 +11,16 @@ Module Variables .. autodata:: openmc.mgxs.GROUP_STRUCTURES :annotation: +Functions ++++++++++ + +.. autosummary:: + :toctree: generated + :nosignatures: + :template: myfunction.rst + + openmc.mgxs.convert_flux_groups + Classes +++++++ diff --git a/openmc/mgxs/__init__.py b/openmc/mgxs/__init__.py index 682b5d550..5adbac9c4 100644 --- a/openmc/mgxs/__init__.py +++ b/openmc/mgxs/__init__.py @@ -1,6 +1,6 @@ import numpy as np -from openmc.mgxs.groups import EnergyGroups +from openmc.mgxs.groups import EnergyGroups, convert_flux_groups from openmc.mgxs.library import Library from openmc.mgxs.mgxs import * from openmc.mgxs.mdgxs import * diff --git a/openmc/mgxs/groups.py b/openmc/mgxs/groups.py index 182402ed7..8910c7d42 100644 --- a/openmc/mgxs/groups.py +++ b/openmc/mgxs/groups.py @@ -300,3 +300,139 @@ class EnergyGroups: # Assign merged edges to merged groups merged_groups.group_edges = list(merged_edges) return merged_groups + + +def convert_flux_groups(flux, source_groups, target_groups): + """Convert flux spectrum between energy group structures. + + Uses flux-per-unit-lethargy conservation, which assumes constant flux per + unit lethargy within each source group and distributes flux to target + groups proportionally to their lethargy width. + + .. versionadded:: 0.15.4 + + Parameters + ---------- + flux : Iterable of float + Flux values for source groups. Length must equal + source_groups.num_groups. + source_groups : EnergyGroups or str + Energy group structure of the input flux with boundaries in [eV]. + Can be an EnergyGroups instance or the name of a group structure + (e.g., 'CCFE-709'). + target_groups : EnergyGroups or str + Target energy group structure with boundaries in [eV]. Can be an + EnergyGroups instance or the name of a group structure + (e.g., 'UKAEA-1102'). + + Returns + ------- + numpy.ndarray + Flux values for target groups. Total flux is conserved for + overlapping energy regions. + + Raises + ------ + TypeError + If source_groups or target_groups is not EnergyGroups or str + ValueError + If flux length doesn't match source_groups, or flux contains + negative, NaN, or infinite values + + See Also + -------- + EnergyGroups : Energy group structure class + + Notes + ----- + The assumption of constant flux per unit lethargy within each source + group is physically reasonable for most reactor spectra but is not + exact. For best accuracy, use source spectra with sufficiently fine + energy resolution. + + Examples + -------- + Convert FNS 709-group flux to UKAEA-1102 structure: + + >>> import numpy as np + >>> flux_709 = np.load('tests/fns_flux_709.npy') + >>> flux_1102 = openmc.mgxs.convert_flux_groups(flux_709, 'CCFE-709', 'UKAEA-1102') + + Convert using EnergyGroups instances: + + >>> source = openmc.mgxs.EnergyGroups([1.0, 10.0, 100.0]) + >>> target = openmc.mgxs.EnergyGroups([1.0, 5.0, 10.0, 50.0, 100.0]) + >>> flux_target = openmc.mgxs.convert_flux_groups([1e8, 2e8], source, target) + + References + ---------- + .. [1] J. J. Duderstadt and L. J. Hamilton, "Nuclear Reactor Analysis," + John Wiley & Sons, 1976. + .. [2] M. Fleming and J.-Ch. Sublet, "FISPACT-II User Manual," + UKAEA-R(18)001, UK Atomic Energy Authority, 2018. See GRPCONVERT keyword. + + """ + # Handle string group structure names + if isinstance(source_groups, str): + source_groups = EnergyGroups(source_groups) + if isinstance(target_groups, str): + target_groups = EnergyGroups(target_groups) + + # Type validation + cv.check_type('source_groups', source_groups, EnergyGroups) + cv.check_type('target_groups', target_groups, EnergyGroups) + + # Convert flux to numpy array + flux = np.asarray(flux, dtype=np.float64) + if flux.ndim != 1: + raise ValueError(f'flux must be 1-dimensional, got shape {flux.shape}') + + # Validate flux length matches source groups + if len(flux) != source_groups.num_groups: + raise ValueError( + f'Length of flux ({len(flux)}) must equal number of source ' + f'groups ({source_groups.num_groups})' + ) + + # Check for invalid flux values + if np.any(np.isnan(flux)): + raise ValueError('flux contains NaN values') + if np.any(np.isinf(flux)): + raise ValueError('flux contains infinite values') + if np.any(flux < 0): + raise ValueError('flux values must be non-negative') + + # Get energy edges + source_edges = source_groups.group_edges + target_edges = target_groups.group_edges + num_target = target_groups.num_groups + + # Initialize output array + flux_target = np.zeros(num_target) + + # Main conversion loop: distribute flux using lethargy weighting + for idx_src, flux_src in enumerate(flux): + if flux_src == 0: + continue + + e_low_src = source_edges[idx_src] + e_high_src = source_edges[idx_src + 1] + lethargy_src = np.log(e_high_src / e_low_src) + + for idx_tgt in range(num_target): + e_low_tgt = target_edges[idx_tgt] + e_high_tgt = target_edges[idx_tgt + 1] + + # Skip non-overlapping groups + if e_high_tgt <= e_low_src or e_low_tgt >= e_high_src: + continue + + # Calculate overlap region + e_low_overlap = max(e_low_src, e_low_tgt) + e_high_overlap = min(e_high_src, e_high_tgt) + lethargy_overlap = np.log(e_high_overlap / e_low_overlap) + + # Distribute flux proportionally to lethargy fraction + flux_target[idx_tgt] += flux_src * (lethargy_overlap / lethargy_src) + + return flux_target diff --git a/tests/fns_flux_709.npy b/tests/fns_flux_709.npy new file mode 100644 index 0000000000000000000000000000000000000000..62c6128422fd8d0014533727b0eee96d369c18a0 GIT binary patch literal 5800 zcmeIve@v8h90%|x1;f1L5-pa^&Ia8X7oMhw4C|4E0V*CKpyCfmzyk>g&@d4mjfe;u zi!$fT9boFRA3(FL%$PrNX&Qne3hB)>lqMhz#GmE8-_QNQP41ZgG`G8dUVDE&@B7|! z-={n*YOa3aBf@H7tvVqwYk8*HPo?%x@>Oe9>ZJ6{?9BMIW$Bp-iRO7wd}>zWy?K@) zJ|pp7)=bk)*G|x?)~O!&^O)fHIBvjk1CASbm~J5Cu!zT%m8`O0XKvX$?0=6BdLNSE zDBg!fA-R9HH@EB`8b6T#-}2x1zwLSF2zyz!6)NO&bB?obN1^g}_Udh0H|zv^YZ`33 zLEaahX3vhIZxeg7PT5rOW=~w&!k!)L3YytVk)LA##nx8z;)Y!sltR*<=!qUwC2PqR z$(2j;phpiw7TW~S?4+ey{<|H&mBPh4(^L;mFU^C ze%}*3w_p_PGf`!-8?s9k4Sr=b_Y$+NfZ1YEHNPjWrurLW(63wc6jWAFsinWBqs$qf z4bGgm-Em&o4r;K{GT)T{G1Zt)&H7o7X#39#ir@MpW zk(a1n!#;Z}6ju2x$9!5F-8(%2`3DodoS%ri{<$RBdxU;;cLlPys{x)1q@gv``4-)I zC>i^b%_%VTR~mVNmgcX-y!1AWDWYCJshG#^qQ!ft>xkDe_Ya`6^XM_xG|cZ5Gb?5> z2d<$Zp7hC1?sH?AeK#_1%VTceLcboFj`Q68Y4kg^bw910kYV0ShH~mP6$%sU`Te=U z>>VqFQfoAOXWZ%TaqM3^`38QcIVBUOML?;%19Qn^KljBqsqs_xHf+g4-z{Mkzn_5j zCvA4(dt6pZKbg<>7}vwB)H1&}lzM;8`M7n=g#py(qSyB|W6%fT9Rc6=N+@W0)_f9fba_5c6? literal 0 HcmV?d00001 diff --git a/tests/unit_tests/test_mgxs_convert_flux.py b/tests/unit_tests/test_mgxs_convert_flux.py new file mode 100644 index 000000000..e235f88e0 --- /dev/null +++ b/tests/unit_tests/test_mgxs_convert_flux.py @@ -0,0 +1,62 @@ +"""Tests for openmc.mgxs.convert_flux_groups function.""" + +import numpy as np +import pytest +from pytest import approx + +import openmc.mgxs + + +def test_coarse_to_fine(): + """Test coarse to fine conversion with flux conservation.""" + source = openmc.mgxs.EnergyGroups([1.0, 10.0, 100.0]) + target = openmc.mgxs.EnergyGroups([1.0, 5.0, 10.0, 50.0, 100.0]) + flux_source = np.array([1e8, 2e8]) + + flux_target = openmc.mgxs.convert_flux_groups(flux_source, source, target) + + # Check conservation + assert np.sum(flux_target) == approx(np.sum(flux_source)) + assert len(flux_target) == 4 + assert np.all(flux_target >= 0) + + +def test_fine_to_coarse(): + """Test fine to coarse conversion (reverse direction).""" + source = openmc.mgxs.EnergyGroups([1.0, 5.0, 10.0, 50.0, 100.0]) + target = openmc.mgxs.EnergyGroups([1.0, 10.0, 100.0]) + flux_source = np.array([1e7, 2e7, 3e7, 4e7]) + + flux_target = openmc.mgxs.convert_flux_groups(flux_source, source, target) + + assert np.sum(flux_target) == approx(np.sum(flux_source)) + assert len(flux_target) == 2 + + +def test_lethargy_distribution(): + """Test that flux is distributed by lethargy, not linear energy.""" + # Single group from 1 to 100 eV + source = openmc.mgxs.EnergyGroups([1.0, 100.0]) + # Split into two groups: 1-10 eV and 10-100 eV + target = openmc.mgxs.EnergyGroups([1.0, 10.0, 100.0]) + flux_source = np.array([1e8]) + + flux_target = openmc.mgxs.convert_flux_groups(flux_source, source, target) + + # Each target group spans one decade (ln(10) lethargy each) + # So flux should be split 50/50 by lethargy + assert flux_target[0] == approx(5e7) + assert flux_target[1] == approx(5e7) + + +def test_fns_ccfe709_to_ukaea1102(): + """Test CCFE-709 to UKAEA-1102 conversion with real FNS flux spectrum.""" + from pathlib import Path + flux_file = Path(__file__).parent.parent / 'fns_flux_709.npy' + fns_flux_709 = np.load(flux_file) + + flux_1102 = openmc.mgxs.convert_flux_groups(fns_flux_709, 'CCFE-709', 'UKAEA-1102') + + assert len(flux_1102) == 1102 + assert np.sum(flux_1102) == approx(np.sum(fns_flux_709), rel=1e-10) + assert np.all(flux_1102 >= 0) From 0486e433d2c362253e2be27ffdaa8486376b518a Mon Sep 17 00:00:00 2001 From: Jack Fletcher <115663563+j-fletcher@users.noreply.github.com> Date: Mon, 12 Jan 2026 10:51:12 -0500 Subject: [PATCH 199/373] Source biasing capabilities (#3460) Co-authored-by: Paul Romano --- docs/source/io_formats/settings.rst | 34 +- docs/source/methods/variance_reduction.rst | 82 ++- docs/source/usersguide/settings.rst | 6 + docs/source/usersguide/variance_reduction.rst | 155 ++++- include/openmc/distribution.h | 188 ++++-- include/openmc/distribution_multi.h | 43 +- include/openmc/distribution_spatial.h | 37 +- include/openmc/source.h | 4 +- openmc/filter.py | 2 +- openmc/settings.py | 9 +- openmc/stats/multivariate.py | 142 ++++- openmc/stats/univariate.py | 574 ++++++++++++++++-- src/chain.cpp | 4 +- src/distribution.cpp | 288 +++++++-- src/distribution_angle.cpp | 2 +- src/distribution_multi.cpp | 69 ++- src/distribution_spatial.cpp | 106 +++- src/secondary_correlated.cpp | 4 +- src/source.cpp | 24 +- tests/cpp_unit_tests/test_distribution.cpp | 4 +- .../regression_tests/source/results_true.dat | 2 +- tests/unit_tests/__init__.py | 9 + tests/unit_tests/test_source_biasing.py | 276 +++++++++ tests/unit_tests/test_stats.py | 191 +++++- 24 files changed, 2003 insertions(+), 252 deletions(-) create mode 100644 tests/unit_tests/test_source_biasing.py diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index b7874fcf2..b986a526a 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -844,13 +844,18 @@ attributes/sub-elements: relative source strength of each mesh element or each point in the cloud. :volume_normalized: - For "mesh" spatial distrubtions, this optional boolean element specifies + For "mesh" spatial distributions, this optional boolean element specifies whether the vector of relative strengths should be multiplied by the mesh element volume. This is most common if the strengths represent a source per unit volume. *Default*: false + :bias: + For "mesh" and "cloud" spatial distributions, this optional element + specifies floating point values corresponding to alternative probabilities + for each value/component to use for biased sampling. + :angle: An element specifying the angular distribution of source sites. This element has the following attributes: @@ -883,6 +888,10 @@ attributes/sub-elements: are those of a univariate probability distribution (see the description in :ref:`univariate`). + :bias: + For "isotropic" angular distributions, this optional element specifies a + "mu-phi" angular distribution used for biased sampling. + :energy: An element specifying the energy distribution of source sites. The necessary sub-elements/attributes are those of a univariate probability distribution @@ -906,6 +915,10 @@ attributes/sub-elements: mesh element and follows the format for :ref:`source_element`. The number of ```` sub-elements should correspond to the number of mesh elements. + .. note:: Biased sampling can be applied to the spatial and energy distributions + of a source by using the ```` sub-element (see + :ref:`univariate` for details on how to specify bias distributions). + :constraints: This sub-element indicates the presence of constraints on sampled source sites (see :ref:`usersguide_source_constraints` for details). It may have @@ -998,13 +1011,26 @@ variable and whose sub-elements/attributes are as follows: *Default*: histogram :pair: - For a "mixture" distribution, this element provides a distribution and its corresponding probability. + For a "mixture" distribution, this element provides a distribution and its + corresponding probability. :probability: - An attribute or ``pair`` that provides the probability of a univariate distribution within a "mixture" distribution. + An attribute or ``pair`` that provides the probability of a univariate + distribution within a "mixture" distribution. :dist: - This sub-element of a ``pair`` element provides information on the corresponding univariate distribution. + This sub-element of a ``pair`` element provides information on the + corresponding univariate distribution. + +:bias: + This optional element specifies a biased distribution for importance sampling. + For continuous distributions, the ``bias`` element should contain another + univariate distribution with the same support (interval) as the parent + distribution. For discrete distributions, the ``bias`` element should contain + floating point values corresponding to alternative probabilities for each + value/component to be used for biased sampling. + + *Default*: None --------------------------------------- ```` Element diff --git a/docs/source/methods/variance_reduction.rst b/docs/source/methods/variance_reduction.rst index 353ae5077..cdda5ea92 100644 --- a/docs/source/methods/variance_reduction.rst +++ b/docs/source/methods/variance_reduction.rst @@ -22,12 +22,14 @@ not experience a single scoring event, even after billions of analog histories. Variance reduction techniques aim to either flatten the global uncertainty distribution, such that all regions of phase space have a fairly similar uncertainty, or to reduce the uncertainty in specific locations (such as a -detector). There are two strategies available in OpenMC for variance reduction: -the Monte Carlo MAGIC method and the FW-CADIS method. Both strategies work by -developing a weight window mesh that can be utilized by subsequent Monte Carlo -solves to split particles heading towards areas of lower flux densities while -terminating particles in higher flux regions---all while maintaining a fair -game. +detector). There are three strategies available in OpenMC for variance +reduction: weight windows generated via the MAGIC method or the FW-CADIS method, +and source biasing. Both weight windowing strategies work by developing a mesh +that can be utilized by subsequent Monte Carlo solves to split particles heading +towards areas of lower flux densities while terminating particles in higher flux +regions. In contrast, source biasing modifies source site sampling behavior to +preferentially track particles more likely to reach phase space regions of +interest. ------------ MAGIC Method @@ -132,3 +134,71 @@ aware of this. :label: variance_fom \text{FOM} = \frac{1}{\text{Time} \times \sigma^2} + +.. _methods_source_biasing: + +-------------- +Source Biasing +-------------- + +In contrast to the previous two methods that introduce population controls +during transport, source biasing modifies the sampling of the external source +distribution. The basic premise of the technique is that for each spatial, +angular, energy, or time distribution of a source, an additional distribution +can be specified provided that the two share a common support (set of points +where the distribution is nonzero). Samples are then drawn from this "bias" +distribution, which can be chosen to preferentially direct particles towards +phase space regions of interest. In order to avoid biasing the tally results, +however, a weight adjustment is applied to each sampled site as described below. + +Assume that the unbiased probability density function of a random variable +:math:`X:x \rightarrow \mathbb{R}` is given by :math:`f(x)`, but that using the +biased distribution :math:`g(x)` will result in a greater number of particle +trajectories reaching some phase space region of interest. Then a sample +:math:`x_0` may be drawn from :math:`g(x)` while maintaining a fair game, +provided that its weight is adjusted as: + +.. math:: + :label: source_bias + + w = w_0 \times \frac{f(x_0)}{g(x_0)} + +where :math:`w_0` is the weight of an unbiased sample from :math:`f(x)`, +typically unity. + +Returning now to Equation :eq:`source_bias`, the requirement for common support +becomes evident. If :math:`\mathrm{supp} (g)` fully contains but is not +identical to :math:`\mathrm{supp} (f)`, then some samples from :math:`g(x)` will +correspond to points where :math:`f(x) = 0`. Thus these source sites would be +assigned a starting weight of 0, meaning the particles would be killed +immediately upon transport, effectively wasting computation time. Conversely, if +:math:`\mathrm{supp} (g)` is fully contained by but not identical to +:math:`\mathrm{supp} (f)`, the contributions of some regions outside +:math:`\mathrm{supp} (g)` will not be counted towards the integral, potentially +biasing the tally. The weight assigned to such points would be undefined since +:math:`g(x) = \mathbf{0}` at these points. + +When an independent source is sampled in OpenMC, the particle's coordinate in +each variable of phase space :math:`(\mathbf{r},\mathbf{\Omega},E,t)` is +successively drawn from an independent probability distribution. Multiple +variables can be biased, in which case the resultant weight :math:`w` applied to +the particle is the product of the weights assigned from all sampled +distributions: space, angle, energy, and time, as shown in Equation +:eq:`tot_wgt`. + +.. math:: + :label: tot_wgt + + w = w_r \times w_{\Omega} \times w_E \times w_t + +Finally, source biasing and weight windows serve different purposes. Source +biasing changes how particles are born, allowing the initial source sites to be +sampled preferentially from important regions of phase space (space, angle, +energy, and time) with an accompanying weight adjustment. Weight windows, by +contrast, apply population control during transport (splitting and Russian +roulette) to help particles reach and contribute in important regions as they +move through the system. Because particle transport proceeds as usual after a +biased source is sampled, particle attenuation in optically thick regions +outside the source volume will not be affected by source biasing; in such +scenarios, transport biasing techniques such as weight windows are often more +effective. diff --git a/docs/source/usersguide/settings.rst b/docs/source/usersguide/settings.rst index f973f1465..b9c693ba1 100644 --- a/docs/source/usersguide/settings.rst +++ b/docs/source/usersguide/settings.rst @@ -272,6 +272,12 @@ option:: settings.source = [src1, src2] settings.uniform_source_sampling = True +Additionally, sampling from an :class:`openmc.IndependentSource` may be biased +for local or global variance reduction by modifying the +:attr:`~openmc.IndependentSource.bias` attribute of each of its four main +distributions. Further discussion of source biasing can be found in +:ref:`source_biasing`. + Finally, the :attr:`IndependentSource.particle` attribute can be used to indicate the source should be composed of particles other than neutrons. For example, the following would generate a photon source:: diff --git a/docs/source/usersguide/variance_reduction.rst b/docs/source/usersguide/variance_reduction.rst index 93321e107..8d41807e1 100644 --- a/docs/source/usersguide/variance_reduction.rst +++ b/docs/source/usersguide/variance_reduction.rst @@ -5,10 +5,12 @@ Variance Reduction ================== Global variance reduction in OpenMC is accomplished by weight windowing -techniques. OpenMC is capable of generating weight windows using either the -MAGIC or FW-CADIS methods. Both techniques will produce a ``weight_windows.h5`` -file that can be loaded and used later on. In this section, we break down the -steps required to both generate and then apply weight windows. +or source biasing techniques, the latter of which additionally provides a +local variance reduction capability. OpenMC is capable of generating weight +windows using either the MAGIC or FW-CADIS methods. Both techniques will +produce a ``weight_windows.h5`` file that can be loaded and used later on. In +this section, we first break down the steps required to generate and apply +weight windows, then describe how source biasing may be applied. .. _ww_generator: @@ -172,3 +174,148 @@ Weight window mesh information is embedded into the weight window file, so the mesh does not need to be redefined. Monte Carlo solves that load a weight window file as above will utilize weight windows to reduce the variance of the simulation. + +.. _source_biasing: + +-------------- +Source Biasing +-------------- + +In fixed source problems, source biasing provides a means to reduce the variance +on global or localized responses, depending on the biasing scheme. In either +case, the premise of the method is to sample source sites from a biased +distribution that directs a larger fraction of the simulated histories towards +phase space regions of interest than would be found there under analog sampling. +In order to preserve an unbiased estimate of the tally mean, the weight of these +with analog sampling, divided by the probability assigned by the biased +distribution. While the assignment of statistical weights is outlined in the +:ref:`methods section `, this section demonstrates the +implementation of source biasing to problems in OpenMC. + +Source biasing in OpenMC is accomplished by applying a distribution to the +:attr:`bias` attribute of one or more of the univariate or independent +multivariate distributions which make up an :class:`~openmc.IndependentSource` +instance as follows:: + + # First create the biased distribution + biased_dist = openmc.stats.PowerLaw(a=0, b=3, n=3) + + # Construct a new distribution with the bias applied + dist = openmc.stats.PowerLaw(a=0, b=3, n=2, bias=biased_dist) + + # The bias attribute can also be set on an existing "analog" distribution: + sphere_dist = openmc.stats.spherical_uniform(r_outer=3) + sphere_dist.r.bias = biased_dist + +Univariate distributions may be sampled via the Python API, returning the +sample(s) along with the associated weight(s):: + + sample_vec, wgt_vec = dist.sample(n_samples=100) + +Here, if the distribution is unbiased, the weight of each sample will be unity. +Finally, :class:`~openmc.IndependentSource` instances can be constructed with +biased distributions:: + + # Create a source with a biased spatial distribution + source = openmc.IndependentSource(space=sphere_dist) + +During the simulation, source sites are then sampled using the biased +distributions where available and given starting statistical weights +corresponding to the cumulative product of the weights assigned by each +distribution in the source object. Hence multiple source variables (e.g., +direction and energy) may be biased and the resulting source sites will have +their weights adjusted accordingly. + +.. note:: + Combining source biasing with weight windows can be a powerful variance + reduction technique if each is constructed appropriately for the response + of interest. For example, if a source biasing scheme is devised for + variance reduction of a specific localized response, the user may be able + to specify their own weight window structure that results in more efficient + transport than if weight windows were generated by either of OpenMC's + automatic weight window generators, which are intended for global variance + reduction. + +Biased distributions that could result in degenerate weight mappings are not +recommended; this is most commonly seen when biasing the :math:`\phi`-coordinate +of spherical or cylindrical independent multivariate distributions. In such +cases degenerate behavior will be observed at the pole about which :math:`\phi` +is measured, with all values of :math:`\phi` (hence many possible statistical +weights) mapping to the same point for :math:`r=0` or :math:`\mu=0`, and large +weight gradients in the vicinity. In most cases requiring a spherical +independent source, it would be preferable to reorient the reference vector of +the distribution such that biasing could be applied to the +:math:`\mu`-coordinate instead. + +When biasing a distribution, care should also be taken to ensure that both the +unbiased and biased distribution share a common support---that is, every region +of phase space mapped to a nonzero probability density by the unbiased +distribution should likewise map to nonzero probability under the biased +distribution, and vice versa. In OpenMC, this places restrictions on the set of +compatible distributions that may be used to bias sampling of each distribution +type. The following table summarizes the method for each distribution in OpenMC +that permits biased sampling. + +.. list-table:: **Distributions that support biased sampling** + :header-rows: 1 + :widths: 35 65 + + * - Discrete Univariate PDFs + - Biasing Method + * - :class:`openmc.stats.Discrete` + - Apply a vector of alternative probabilities to the :attr:`bias` + attribute + +.. list-table:: + :header-rows: 1 + :widths: 35 65 + + * - Continuous Univariate PDFs + - Biasing Method + * - :class:`openmc.stats.Uniform`, + :class:`openmc.stats.PowerLaw`, + :class:`openmc.stats.Maxwell`, + :class:`openmc.stats.Watt`, + :class:`openmc.stats.Normal`, + :class:`openmc.stats.Tabular` + - Apply a second, unbiased continous univariate PDF to the :attr:`bias` + attribute, ensuring that the :attr:`support` attribute of each + distribution is the same + +.. list-table:: + :header-rows: 1 + :widths: 35 65 + + * - Mixed Univariate PDFs + - Biasing Method + * - :class:`openmc.stats.Mixture` + - May be constructed from multiple biased univariate distributions, or a + second, unbiased continous univariate PDF may be applied to the + :attr:`bias` attribute + +.. list-table:: + :header-rows: 1 + :widths: 35 65 + + * - Discrete Multivariate PDFs + - Biasing Method + * - :class:`openmc.stats.PointCloud`, + :class:`openmc.stats.MeshSpatial` + - Apply a vector of the new relative probabilities of each point or mesh + element under biased sampling to the :attr:`bias` attribute + +.. list-table:: + :header-rows: 1 + :widths: 35 65 + + * - Continuous Multivariate PDFs + - Biasing Method + * - :class:`openmc.stats.CartesianIndependent`, + :class:`openmc.stats.CylindricalIndependent`, + :class:`openmc.stats.SphericalIndependent`, + :class:`openmc.stats.PolarAzimuthal` + - Construct from biased univariate distributions for :attr:`x`, :attr:`y`, + :attr:`z`, etc. + * - :class:`openmc.stats.Isotropic` + - Apply an unbiased :class:`openmc.stats.PolarAzimuthal` to the + :attr:`bias` attribute diff --git a/include/openmc/distribution.h b/include/openmc/distribution.h index 854cf7d77..80fe70bae 100644 --- a/include/openmc/distribution.h +++ b/include/openmc/distribution.h @@ -15,6 +15,17 @@ namespace openmc { +//============================================================================== +// Helper function for computing importance weights from biased sampling +//============================================================================== + +//! Compute importance weights for biased sampling +//! \param p Unnormalized original probability vector +//! \param b Unnormalized bias probability vector +//! \return Vector of importance weights (p_norm[i] / b_norm[i]) +vector compute_importance_weights( + const vector& p, const vector& b); + //============================================================================== //! Abstract class representing a univariate probability distribution //============================================================================== @@ -22,11 +33,41 @@ namespace openmc { class Distribution { public: virtual ~Distribution() = default; - virtual double sample(uint64_t* seed) const = 0; + + //! Sample a value from the distribution, handling biasing automatically + //! \param seed Pseudorandom number seed pointer + //! \return (sampled value, importance weight) + virtual std::pair sample(uint64_t* seed) const; + + //! Evaluate probability density, f(x), at a point + //! \param x Point to evaluate f(x) + //! \return f(x) + virtual double evaluate(double x) const; //! Return integral of distribution //! \return Integral of distribution virtual double integral() const { return 1.0; }; + + //! Set bias distribution + virtual void set_bias(std::unique_ptr bias) + { + bias_ = std::move(bias); + } + + const Distribution* bias() const { return bias_.get(); } + +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + virtual double sample_unbiased(uint64_t* seed) const = 0; + + //! Read bias distribution from XML + //! \param node XML node that may contain a bias child element + void read_bias_from_xml(pugi::xml_node node); + + // Biasing distribution + unique_ptr bias_; }; using UPtrDist = unique_ptr; @@ -50,7 +91,7 @@ public: //! Sample a value from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled value + //! \return Sampled index size_t sample(uint64_t* seed) const; // Properties @@ -67,7 +108,7 @@ private: //! Normalize distribution so that probabilities sum to unity void normalize(); - //! Initialize alias tables for distribution + //! Initialize alias table for sampling void init_alias(); }; @@ -82,20 +123,30 @@ public: //! Sample a value from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled value - double sample(uint64_t* seed) const override; + //! \return (sampled value, sample weight) + std::pair sample(uint64_t* seed) const override; double integral() const override { return di_.integral(); }; + //! Override set_bias as no-op (bias handled in constructor) + void set_bias(std::unique_ptr bias) override {} + // Properties const vector& x() const { return x_; } const vector& prob() const { return di_.prob(); } const vector& alias() const { return di_.alias(); } + const vector& weight() const { return weight_; } + +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; private: - vector x_; //!< Possible outcomes - DiscreteIndex di_; //!< discrete probability distribution of - //!< outcome indices + vector x_; //!< Possible outcomes + vector weight_; //!< Importance weights (empty if unbiased) + DiscreteIndex di_; //!< Discrete probability distribution of outcome indices }; //============================================================================== @@ -107,14 +158,20 @@ public: explicit Uniform(pugi::xml_node node); Uniform(double a, double b) : a_ {a}, b_ {b} {}; - //! Sample a value from the distribution - //! \param seed Pseudorandom number seed pointer - //! \return Sampled value - double sample(uint64_t* seed) const override; + //! Evaluate probability density, f(x), at a point + //! \param x Point to evaluate f(x) + //! \return f(x) + double evaluate(double x) const override; double a() const { return a_; } double b() const { return b_; } +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; + private: double a_; //!< Lower bound of distribution double b_; //!< Upper bound of distribution @@ -131,15 +188,21 @@ public: : offset_ {std::pow(a, n + 1)}, span_ {std::pow(b, n + 1) - offset_}, ninv_ {1 / (n + 1)} {}; - //! Sample a value from the distribution - //! \param seed Pseudorandom number seed pointer - //! \return Sampled value - double sample(uint64_t* seed) const override; + //! Evaluate probability density, f(x), at a point + //! \param x Point to evaluate f(x) + //! \return f(x) + double evaluate(double x) const override; double a() const { return std::pow(offset_, ninv_); } double b() const { return std::pow(offset_ + span_, ninv_); } double n() const { return 1 / ninv_ - 1; } +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; + private: //! Store processed values in object to allow for faster sampling double offset_; //!< a^(n+1) @@ -156,13 +219,19 @@ public: explicit Maxwell(pugi::xml_node node); Maxwell(double theta) : theta_ {theta} {}; - //! Sample a value from the distribution - //! \param seed Pseudorandom number seed pointer - //! \return Sampled value - double sample(uint64_t* seed) const override; + //! Evaluate probability density, f(x), at a point + //! \param x Point to evaluate f(x) + //! \return f(x) + double evaluate(double x) const override; double theta() const { return theta_; } +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; + private: double theta_; //!< Factor in exponential [eV] }; @@ -176,14 +245,20 @@ public: explicit Watt(pugi::xml_node node); Watt(double a, double b) : a_ {a}, b_ {b} {}; - //! Sample a value from the distribution - //! \param seed Pseudorandom number seed pointer - //! \return Sampled value - double sample(uint64_t* seed) const override; + //! Evaluate probability density, f(x), at a point + //! \param x Point to evaluate f(x) + //! \return f(x) + double evaluate(double x) const override; double a() const { return a_; } double b() const { return b_; } +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; + private: double a_; //!< Factor in exponential [eV] double b_; //!< Factor in square root [1/eV] @@ -200,14 +275,20 @@ public: Normal(double mean_value, double std_dev) : mean_value_ {mean_value}, std_dev_ {std_dev} {}; - //! Sample a value from the distribution - //! \param seed Pseudorandom number seed pointer - //! \return Sampled value - double sample(uint64_t* seed) const override; + //! Evaluate probability density, f(x), at a point + //! \param x Point to evaluate f(x) + //! \return f(x) + double evaluate(double x) const override; double mean_value() const { return mean_value_; } double std_dev() const { return std_dev_; } +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; + private: double mean_value_; //!< middle of distribution [eV] double std_dev_; //!< standard deviation [eV] @@ -223,10 +304,10 @@ public: Tabular(const double* x, const double* p, int n, Interpolation interp, const double* c = nullptr); - //! Sample a value from the distribution - //! \param seed Pseudorandom number seed pointer - //! \return Sampled value - double sample(uint64_t* seed) const override; + //! Evaluate probability density, f(x), at a point + //! \param x Point to evaluate f(x) + //! \return f(x) + double evaluate(double x) const override; // properties vector& x() { return x_; } @@ -235,6 +316,12 @@ public: Interpolation interp() const { return interp_; } double integral() const override { return integral_; }; +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; + private: vector x_; //!< tabulated independent variable vector p_; //!< tabulated probability density @@ -259,13 +346,19 @@ public: explicit Equiprobable(pugi::xml_node node); Equiprobable(const double* x, int n) : x_ {x, x + n} {}; - //! Sample a value from the distribution - //! \param seed Pseudorandom number seed pointer - //! \return Sampled value - double sample(uint64_t* seed) const override; + //! Evaluate probability density, f(x), at a point + //! \param x Point to evaluate f(x) + //! \return f(x) + double evaluate(double x) const override; const vector& x() const { return x_; } +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; + private: vector x_; //! Possible outcomes }; @@ -280,18 +373,25 @@ public: //! Sample a value from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled value - double sample(uint64_t* seed) const override; + //! \return (sampled value, sample weight) + std::pair sample(uint64_t* seed) const override; double integral() const override { return integral_; } -private: - // Storrage for probability + distribution - using DistPair = std::pair; + //! Override set_bias as no-op (bias handled in constructor) + void set_bias(std::unique_ptr bias) override {} - vector - distribution_; //!< sub-distributions + cummulative probabilities - double integral_; //!< integral of distribution +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; + +private: + vector distribution_; //!< Sub-distributions + vector weight_; //!< Importance weights for component selection + DiscreteIndex di_; //!< Discrete probability distribution of indices + double integral_; //!< Integral of distribution }; } // namespace openmc diff --git a/include/openmc/distribution_multi.h b/include/openmc/distribution_multi.h index 75126593f..7b9c2abf8 100644 --- a/include/openmc/distribution_multi.h +++ b/include/openmc/distribution_multi.h @@ -26,8 +26,8 @@ public: //! Sample a direction from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Direction sampled - virtual Direction sample(uint64_t* seed) const = 0; + //! \return (sampled Direction, sample weight) + virtual std::pair sample(uint64_t* seed) const = 0; Direction u_ref_ {0.0, 0.0, 1.0}; //!< reference direction }; @@ -43,14 +43,28 @@ public: //! Sample a direction from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Direction sampled - Direction sample(uint64_t* seed) const override; + //! \return (sampled Direction, sample weight) + std::pair sample(uint64_t* seed) const override; + + //! Sample a direction and return evaluation of the PDF for biased sampling. + //! Note that bias distributions are intended to return unit-weight samples. + //! \param seed Pseudorandom number seed points + //! \return (sampled Direction, value of the PDF at this Direction) + std::pair sample_as_bias(uint64_t* seed) const; // Observing pointers Distribution* mu() const { return mu_.get(); } Distribution* phi() const { return phi_.get(); } private: + //! Common sampling implementation + //! \param seed Pseudorandom number seed pointer + //! \param return_pdf If true, return PDF evaluation; if false, return + //! importance weight + //! \return (sampled Direction, weight or PDF value) + std::pair sample_impl( + uint64_t* seed, bool return_pdf) const; + Direction v_ref_ {1.0, 0.0, 0.0}; //!< reference direction Direction w_ref_; UPtrDist mu_; //!< Distribution of polar angle @@ -66,11 +80,24 @@ Direction isotropic_direction(uint64_t* seed); class Isotropic : public UnitSphereDistribution { public: Isotropic() {}; + explicit Isotropic(pugi::xml_node node); //! Sample a direction from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled direction - Direction sample(uint64_t* seed) const override; + //! \return (sampled direction, sample weight) + std::pair sample(uint64_t* seed) const override; + + // Set or get bias distribution + void set_bias(std::unique_ptr bias) + { + bias_ = std::move(bias); + } + + const PolarAzimuthal* bias() const { return bias_.get(); } + +protected: + // Biasing distribution + unique_ptr bias_; }; //============================================================================== @@ -85,8 +112,8 @@ public: //! Sample a direction from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled direction - Direction sample(uint64_t* seed) const override; + //! \return (sampled direction, sample weight) + std::pair sample(uint64_t* seed) const override; }; using UPtrAngle = unique_ptr; diff --git a/include/openmc/distribution_spatial.h b/include/openmc/distribution_spatial.h index 9c3bc743f..26f106fca 100644 --- a/include/openmc/distribution_spatial.h +++ b/include/openmc/distribution_spatial.h @@ -19,7 +19,9 @@ public: virtual ~SpatialDistribution() = default; //! Sample a position from the distribution - virtual Position sample(uint64_t* seed) const = 0; + //! \param seed Pseudorandom number seed pointer + //! \return Sampled (position, importance weight) + virtual std::pair sample(uint64_t* seed) const = 0; static unique_ptr create(pugi::xml_node node); }; @@ -34,8 +36,8 @@ public: //! Sample a position from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled position - Position sample(uint64_t* seed) const override; + //! \return Sampled (position, importance weight) + std::pair sample(uint64_t* seed) const override; // Observer pointers Distribution* x() const { return x_.get(); } @@ -58,8 +60,8 @@ public: //! Sample a position from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled position - Position sample(uint64_t* seed) const override; + //! \return Sampled (position, importance weight) + std::pair sample(uint64_t* seed) const override; Distribution* r() const { return r_.get(); } Distribution* phi() const { return phi_.get(); } @@ -83,8 +85,8 @@ public: //! Sample a position from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled position - Position sample(uint64_t* seed) const override; + //! \return Sampled (position, importance weight) + std::pair sample(uint64_t* seed) const override; Distribution* r() const { return r_.get(); } Distribution* cos_theta() const { return cos_theta_.get(); } @@ -109,8 +111,8 @@ public: //! Sample a position from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled position - Position sample(uint64_t* seed) const override; + //! \return Sampled (position, importance weight) + std::pair sample(uint64_t* seed) const override; //! Sample the mesh for an element and position within that element //! \param seed Pseudorandom number seed pointer @@ -133,8 +135,8 @@ public: private: int32_t mesh_idx_ {C_NONE}; - DiscreteIndex elem_idx_dist_; //!< Distribution of - //!< mesh element indices + DiscreteIndex elem_idx_dist_; //!< Distribution of mesh element indices + vector weight_; //!< Importance weights (empty if unbiased) }; //============================================================================== @@ -149,12 +151,13 @@ public: //! Sample a position from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled position - Position sample(uint64_t* seed) const override; + //! \return Sampled (position, importance weight) + std::pair sample(uint64_t* seed) const override; private: std::vector point_cloud_; DiscreteIndex point_idx_dist_; //!< Distribution of Position indices + vector weight_; //!< Importance weights (empty if unbiased) }; //============================================================================== @@ -167,8 +170,8 @@ public: //! Sample a position from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled position - Position sample(uint64_t* seed) const override; + //! \return Sampled (position, importance weight) + std::pair sample(uint64_t* seed) const override; // Properties bool only_fissionable() const { return only_fissionable_; } @@ -193,8 +196,8 @@ public: //! Sample a position from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled position - Position sample(uint64_t* seed) const override; + //! \return Sampled (position, importance weight) + std::pair sample(uint64_t* seed) const override; Position r() const { return r_; } diff --git a/include/openmc/source.h b/include/openmc/source.h index 1fbd31904..36c821fc0 100644 --- a/include/openmc/source.h +++ b/include/openmc/source.h @@ -217,8 +217,8 @@ public: //! Sample a position from the distribution //! \param seed Pseudorandom number seed pointer - //! \return Sampled position - Position sample(uint64_t* seed) const override; + //! \return (sampled position, importance weight) + std::pair sample(uint64_t* seed) const override; private: int32_t mesh_index_ {C_NONE}; //!< Index in global meshes array diff --git a/openmc/filter.py b/openmc/filter.py index 39844798d..e7c54f2f0 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -815,7 +815,7 @@ class ParentNuclideFilter(ParticleFilter): class MeshFilter(Filter): - """Bins tally event locations by mesh elements. + r"""Bins tally event locations by mesh elements. Parameters ---------- diff --git a/openmc/settings.py b/openmc/settings.py index 76e191c5e..a022b045f 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -10,7 +10,7 @@ import warnings import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike -from openmc.stats.multivariate import MeshSpatial +from openmc.stats.multivariate import MeshSpatial, Box, PolarAzimuthal, Isotropic from ._xml import clean_indentation, get_elem_list, get_text from .mesh import _read_meshes, RegularMesh, MeshBase from .source import SourceBase, MeshSource, IndependentSource @@ -1877,7 +1877,11 @@ class Settings: for key, value in self._random_ray.items(): if key == 'ray_source' and isinstance(value, SourceBase): source_element = value.to_xml_element() + if source_element.find('bias') is not None: + raise RuntimeError( + "Ray source distributions should not be biased.") element.append(source_element) + elif key == 'source_region_meshes': subelement = ET.SubElement(element, 'source_region_meshes') for mesh, domains in value: @@ -2324,6 +2328,9 @@ class Settings: self.random_ray[child.tag] = float(child.text) elif child.tag == 'source': source = SourceBase.from_xml_element(child) + if child.find('bias') is not None: + raise RuntimeError( + "Ray source distributions should not be biased.") self.random_ray['ray_source'] = source elif child.tag == 'volume_estimator': self.random_ray['volume_estimator'] = child.text diff --git a/openmc/stats/multivariate.py b/openmc/stats/multivariate.py index 1ce998758..2057f4a49 100644 --- a/openmc/stats/multivariate.py +++ b/openmc/stats/multivariate.py @@ -81,7 +81,7 @@ class PolarAzimuthal(UnitSphere): z-direction. reference_vwu : Iterable of float Direction from which azimuthal angle is measured. Defaults to the positive - x-direction. + x-direction. Attributes ---------- @@ -104,7 +104,7 @@ class PolarAzimuthal(UnitSphere): self.phi = phi else: self.phi = Uniform(0., 2*pi) - + @property def reference_vwu(self): return self._reference_vwu @@ -114,8 +114,8 @@ class PolarAzimuthal(UnitSphere): cv.check_type('reference v direction', vwu, Iterable, Real) vwu = np.asarray(vwu) uvw = self.reference_uvw - cv.check_greater_than('reference v direction must not be parallel to reference u direction', np.linalg.norm(np.cross(vwu,uvw)), 1e-6*np.linalg.norm(vwu)) - vwu -= vwu.dot(uvw)*uvw + cv.check_greater_than('reference v direction must not be parallel to reference u direction', np.linalg.norm(np.cross(vwu,uvw)), 1e-6*np.linalg.norm(vwu)) + vwu -= vwu.dot(uvw)*uvw cv.check_less_than('reference v direction must be orthogonal to reference u direction', np.abs(vwu.dot(uvw)), 1e-6) self._reference_vwu = vwu/np.linalg.norm(vwu) @@ -137,21 +137,30 @@ class PolarAzimuthal(UnitSphere): cv.check_type('azimuthal angle', phi, Univariate) self._phi = phi - def to_xml_element(self): + def to_xml_element(self, element_name: str = None): """Return XML representation of the angular distribution + Parameters + ---------- + element_name : str, optional + XML element name + Returns ------- element : lxml.etree._Element XML element containing angular distribution data """ - element = ET.Element('angle') + if element_name is not None: + element = ET.Element(element_name) + else: + element = ET.Element('angle') + element.set("type", "mu-phi") if self.reference_uvw is not None: element.set("reference_uvw", ' '.join(map(str, self.reference_uvw))) if self.reference_vwu is not None: - element.set("reference_vwu", ' '.join(map(str, self.reference_vwu))) + element.set("reference_vwu", ' '.join(map(str, self.reference_vwu))) element.append(self.mu.to_xml_element('mu')) element.append(self.phi.to_xml_element('phi')) return element @@ -177,17 +186,48 @@ class PolarAzimuthal(UnitSphere): mu_phi.reference_uvw = uvw vwu = get_elem_list(elem, "reference_vwu", float) if vwu is not None: - mu_phi.reference_vwu = vwu + mu_phi.reference_vwu = vwu mu_phi.mu = Univariate.from_xml_element(elem.find('mu')) mu_phi.phi = Univariate.from_xml_element(elem.find('phi')) return mu_phi class Isotropic(UnitSphere): - """Isotropic angular distribution.""" + """Isotropic angular distribution. - def __init__(self): + Parameters + ---------- + bias : openmc.stats.PolarAzimuthal, optional + Distribution for biased sampling. + + Attributes + ---------- + bias : openmc.stats.PolarAzimuthal or None + Distribution for biased sampling + + """ + + def __init__(self, bias: PolarAzimuthal | None = None): super().__init__() + self.bias = bias + + @property + def bias(self): + return self._bias + + @bias.setter + def bias(self, bias): + cv.check_type('Biasing distribution', bias, PolarAzimuthal, none_ok=True) + if bias is not None: + if (bias.mu.bias is not None) or (bias.phi.bias is not None): + raise RuntimeError('Biasing distributions should not have their own bias.') + elif (bias.mu.support != (-1., 1.) + or not np.all(np.isclose(bias.phi.support, (0., 2*np.pi)))): + raise ValueError("Biasing distribution for an isotropic " + "distribution should be supported on " + "mu=(-1.0,1.0) and phi=(0.0,2*pi).") + + self._bias = bias def to_xml_element(self): """Return XML representation of the isotropic distribution @@ -200,6 +240,15 @@ class Isotropic(UnitSphere): """ element = ET.Element('angle') element.set("type", "isotropic") + + if self.bias is not None: + bias_dist = self.bias + if (bias_dist.mu.bias is not None) or (bias_dist.phi.bias is not None): + raise RuntimeError('Biasing distributions should not have their own bias!') + else: + bias_elem = self.bias.to_xml_element("bias") + element.append(bias_elem) + return element @classmethod @@ -217,7 +266,13 @@ class Isotropic(UnitSphere): Isotropic distribution generated from XML element """ - return cls() + bias_elem = elem.find('bias') + if bias_elem is not None: + bias_dist = PolarAzimuthal.from_xml_element(bias_elem) + return cls(bias=bias_dist) + else: + return cls() + class Monodirectional(UnitSphere): @@ -672,6 +727,9 @@ class MeshSpatial(Spatial): volume_normalized : bool, optional Whether or not the strengths will be multiplied by element volumes at runtime. Default is True. + bias : iterable of float, optional + An iterable of values giving the selection weights assigned to each + element during biased sampling. Attributes ---------- @@ -682,12 +740,16 @@ class MeshSpatial(Spatial): volume_normalized : bool Whether or not the strengths will be multiplied by element volumes at runtime. + bias : numpy.ndarray or None + Distribution for biased sampling """ - def __init__(self, mesh, strengths=None, volume_normalized=True): + def __init__(self, mesh, strengths=None, volume_normalized=True, + bias: Sequence[float] | None = None): self.mesh = mesh self.strengths = strengths self.volume_normalized = volume_normalized + self.bias = bias @property def mesh(self): @@ -720,6 +782,23 @@ class MeshSpatial(Spatial): else: self._strengths = None + @property + def bias(self): + return self._bias + + @bias.setter + def bias(self, given_bias): + if given_bias is not None: + cv.check_type('Biasing strengths array', given_bias, Iterable, Real) + bias_array = np.asarray(given_bias, dtype=float).flatten() + if bias_array.size != self.strengths.size: + raise ValueError( + 'Bias strengths array must have same size as strengths array.') + else: + self._bias = bias_array + else: + self._bias = None + @property def num_strength_bins(self): if self.strengths is None: @@ -745,6 +824,9 @@ class MeshSpatial(Spatial): subelement = ET.SubElement(element, 'strengths') subelement.text = ' '.join(str(e) for e in self.strengths) + if self.bias is not None: + Univariate._append_array_bias_to_xml(self, element) + return element @classmethod @@ -774,7 +856,8 @@ class MeshSpatial(Spatial): volume_normalized = get_text(elem, 'volume_normalized').lower() == 'true' strengths = get_elem_list(elem, 'strengths', float) - return cls(meshes[mesh_id], strengths, volume_normalized) + bias_strengths = Univariate._read_array_bias_from_xml(elem) + return cls(meshes[mesh_id], strengths, volume_normalized, bias=bias_strengths) class PointCloud(Spatial): @@ -792,6 +875,9 @@ class PointCloud(Spatial): strengths : iterable of float, optional An iterable of values that represents the relative probabilty of each point. + bias : iterable of float, optional + An iterable of values representing the relative probability of each + point under biased sampling. Attributes ---------- @@ -799,15 +885,19 @@ class PointCloud(Spatial): The points in space to be sampled with shape (N, 3) strengths : numpy.ndarray or None An array of relative probabilities for each mesh point + bias : numpy.ndarray or None + An array of relative probabilities for biased sampling of mesh points """ def __init__( self, positions: Sequence[Sequence[float]], - strengths: Sequence[float] | None = None + strengths: Sequence[float] | None = None, + bias: Sequence[float] | None = None ): self.positions = positions self.strengths = strengths + self.bias = bias @property def positions(self) -> np.ndarray: @@ -836,6 +926,23 @@ class PointCloud(Spatial): raise ValueError('strengths must have the same length as positions') self._strengths = strengths + @property + def bias(self): + return self._bias + + @bias.setter + def bias(self, given_bias): + if given_bias is not None: + cv.check_type('Biasing strengths array', given_bias, Iterable, Real) + bias_array = np.asarray(given_bias, dtype=float).flatten() + if bias_array.size != self.strengths.size: + raise ValueError( + 'Bias strengths array must have same size as strengths array.') + else: + self._bias = bias_array + else: + self._bias = None + @property def num_strength_bins(self) -> int: if self.strengths is None: @@ -861,6 +968,9 @@ class PointCloud(Spatial): subelement = ET.SubElement(element, 'strengths') subelement.text = ' '.join(str(e) for e in self.strengths) + if self.bias is not None: + Univariate._append_array_bias_to_xml(self, element) + return element @classmethod @@ -883,8 +993,8 @@ class PointCloud(Spatial): positions = np.array(coord_data).reshape((-1, 3)) strengths = get_elem_list(elem, 'strengths', float) - - return cls(positions, strengths) + bias_strengths = Univariate._read_array_bias_from_xml(elem) + return cls(positions, strengths, bias=bias_strengths) class Box(Spatial): diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index c48cc0075..272367f6f 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -1,15 +1,16 @@ from __future__ import annotations -import math from abc import ABC, abstractmethod from collections import defaultdict from collections.abc import Iterable, Sequence from copy import deepcopy +from math import sqrt, pi, exp from numbers import Real from warnings import warn import lxml.etree as ET import numpy as np from scipy.integrate import trapezoid +import scipy import openmc.checkvalue as cv from .._xml import get_elem_list, get_text @@ -30,7 +31,55 @@ class Univariate(EqualityMixin, ABC): The Univariate class is an abstract class that can be derived to implement a specific probability distribution. + Parameters + ---------- + bias : Iterable of float, optional + Distribution or discrete probabilities for biased sampling or discrete + probabilities for biased sampling. + """ + def __init__(self, bias: Univariate | Sequence[float] | None = None): + self.bias = bias + + @property + def bias(self): + return self._bias + + @bias.setter + def bias(self, bias): + check_bias_support(self, bias) + self._bias = bias + + def _append_bias_to_xml(self, element: ET.Element) -> None: + """Append bias distribution element to XML if present.""" + if self.bias is not None: + if self.bias.bias is not None: + raise RuntimeError('Biasing distributions should not have their own bias.') + bias_elem = self.bias.to_xml_element("bias") + element.append(bias_elem) + + @classmethod + def _read_bias_from_xml(cls, elem: ET.Element): + """Read bias distribution from XML element if present.""" + bias_elem = elem.find('bias') + if bias_elem is not None: + return Univariate.from_xml_element(bias_elem) + return None + + def _append_array_bias_to_xml(self, element: ET.Element) -> None: + """Append array-based bias probabilities to XML.""" + if self.bias is not None: + bias_elem = ET.SubElement(element, "bias") + bias_elem.text = ' '.join(map(str, self.bias)) + + @classmethod + def _read_array_bias_from_xml(cls, elem: ET.Element): + """Read array-based bias probabilities from XML.""" + bias_elem = elem.find('bias') + if bias_elem is not None: + return get_elem_list(elem, "bias", float) + return None + @abstractmethod def to_xml_element(self, element_name): return '' @@ -66,8 +115,8 @@ class Univariate(EqualityMixin, ABC): return Mixture.from_xml_element(elem) @abstractmethod - def sample(n_samples: int = 1, seed: int | None = None): - """Sample the univariate distribution + def _sample_unbiased(self, n_samples: int = 1, seed: int | None = None): + """Sample without bias handling. Parameters ---------- @@ -79,10 +128,35 @@ class Univariate(EqualityMixin, ABC): Returns ------- numpy.ndarray - A 1-D array of sampled values + The array of sampled values """ pass + def sample(self, n_samples: int = 1, seed: int | None = None): + """Sample the univariate distribution, handling biasing automatically. + + Parameters + ---------- + n_samples : int + Number of sampled values to generate + seed : int or None + Initial random number seed. + + Returns + ------- + tuple of numpy.ndarray + A tuple of (samples, weights) + """ + if self.bias is None: + x = self._sample_unbiased(n_samples, seed) + return x, np.ones_like(x) + else: + if self.bias.bias is not None: + raise RuntimeError('Biasing distributions should not have their own bias.') + x, _ = self.bias.sample(n_samples=n_samples, seed=seed) + weight = self.evaluate(x) / self.bias.evaluate(x) + return x, weight + def integral(self): """Return integral of distribution @@ -95,6 +169,36 @@ class Univariate(EqualityMixin, ABC): """ return 1.0 + @abstractmethod + def evaluate(self, x: float | Sequence[float]): + """Evaluate the probability density at the provided value. + + Parameters + ---------- + x : float or sequence of float + Location to evaluate p(x) + + Returns + ------- + float or numpy.ndarray + Value of p(x) + """ + pass + + @property + @abstractmethod + def support(self): + """Return the support of the probability distribution. + + Returns + ------- + set or tuple of float or dict + Returns the set of unique points assigned probability mass in a + discrete distribution, the sampling interval for a continuous + distribution, or a dictionary storing the discrete and continuous + parts of the support of a mixed random variable + """ + pass def _intensity_clip(intensity: Sequence[float], tolerance: float = 1e-6) -> np.ndarray: """Clip low-importance points from an array of intensities. @@ -148,6 +252,9 @@ class Discrete(Univariate): Values of the random variable p : Iterable of float Discrete probability for each value + bias : Iterable of float, optional + Alternative discrete probabilities for biased sampling. Defaults to + None for unbiased sampling. Attributes ---------- @@ -155,12 +262,18 @@ class Discrete(Univariate): Values of the random variable p : numpy.ndarray Discrete probability for each value + support : set + Values of the random variable over which the distribution is + nonzero-valued + bias : numpy.ndarray or None + Discrete probabilities for biased sampling """ - def __init__(self, x, p): + def __init__(self, x, p, bias=None): self.x = x self.p = p + super().__init__(bias) def __len__(self): return len(self.x) @@ -189,10 +302,42 @@ class Discrete(Univariate): cv.check_greater_than('discrete probability', pk, 0.0, True) self._p = np.array(p, dtype=float) + @property + def support(self): + return set(np.unique(self._x)) + + @Univariate.bias.setter + def bias(self, bias): + if bias is None: + self._bias = bias + else: + if isinstance(bias, Real): + bias = [bias] + cv.check_type('discrete bias probabilities', bias, Iterable, Real) + for bk in bias: + cv.check_greater_than('discrete probability', bk, 0.0, True) + if len(bias) != len(self.x): + raise RuntimeError("Discrete distribution has unequal number of " + "biased and unbiased probability entries.") + self._bias = np.array(bias, dtype=float) + def cdf(self): return np.insert(np.cumsum(self.p), 0, 0.0) def sample(self, n_samples=1, seed=None): + if self.bias is None: + samples = self._sample_unbiased(n_samples, seed) + return samples, np.ones_like(samples) + else: + rng = np.random.RandomState(seed) + p = self.p / self.p.sum() + b = self.bias / self.bias.sum() + indices = rng.choice(self.x.size, n_samples, p=b) + biased_sample = self.x[indices] + wgt = p[indices] / b[indices] + return biased_sample, wgt + + def _sample_unbiased(self, n_samples=1, seed=None): rng = np.random.RandomState(seed) p = self.p / self.p.sum() return rng.choice(self.x, n_samples, p=p) @@ -202,6 +347,9 @@ class Discrete(Univariate): norm = sum(self.p) self.p = [val / norm for val in self.p] + def evaluate(self, x): + raise NotImplementedError + def to_xml_element(self, element_name): """Return XML representation of the discrete distribution @@ -221,7 +369,7 @@ class Discrete(Univariate): params = ET.SubElement(element, "parameters") params.text = ' '.join(map(str, self.x)) + ' ' + ' '.join(map(str, self.p)) - + self._append_array_bias_to_xml(element) return element @classmethod @@ -242,7 +390,8 @@ class Discrete(Univariate): params = get_elem_list(elem, "parameters", float) x = params[:len(params)//2] p = params[len(params)//2:] - return cls(x, p) + bias_dist = cls._read_array_bias_from_xml(elem) + return cls(x, p, bias=bias_dist) @classmethod def merge( @@ -270,18 +419,52 @@ class Discrete(Univariate): if len(dists) != len(probs): raise ValueError("Number of distributions and probabilities must match.") + biasing = False + for d in dists: + if d.bias is not None: + # If we find that at least one distribution is biased, all + # distributions which are not biased will be assigned their + # default probability vector as a "bias" so that biased + # sampling can occur on the merged distribution. + biasing = True + break + # Combine distributions accounting for duplicate x values x_merged = set() p_merged = defaultdict(float) - for dist, p_dist in zip(dists, probs): - for x, p in zip(dist.x, dist.p): - x_merged.add(x) - p_merged[x] += p*p_dist + new_bias = None - # Create values and probabilities as arrays - x_arr = np.array(sorted(x_merged)) + if biasing: + b_merged = defaultdict(float) + + # Generate any missing bias distributions + dists = dists.copy() + for i, d in enumerate(dists): + if d.bias is None: + dists[i] = Discrete(d.x, d.p, bias=d.p) + + for dist, p_dist in zip(dists, probs): + for x, p, b in zip(dist.x, dist.p, dist.bias): + x_merged.add(x) + p_merged[x] += p*p_dist + b_merged[x] += b*p_dist + + # Create values and bias probabilities as arrays + x_arr = np.array(sorted(x_merged)) + new_bias = np.array([b_merged[x] for x in x_arr]) + + else: + for dist, p_dist in zip(dists, probs): + for x, p in zip(dist.x, dist.p): + x_merged.add(x) + p_merged[x] += p*p_dist + + # Create values as array + x_arr = np.array(sorted(x_merged)) + + # Create probabilities as array p_arr = np.array([p_merged[x] for x in x_arr]) - return cls(x_arr, p_arr) + return cls(x_arr, p_arr, new_bias) def integral(self): """Return integral of distribution @@ -318,6 +501,9 @@ class Discrete(Univariate): function will remove any low-importance points such that :math:`\sum_i x_i p_i` is preserved to within some threshold. + For biased distributions, clipping should be performed before the bias + probabilities are added. + .. versionadded:: 0.14.0 Parameters @@ -332,6 +518,10 @@ class Discrete(Univariate): Discrete distribution with low-importance points removed """ + if self.bias is not None: + raise RuntimeError("Biased discrete distributions should be clipped " + "before applying bias.") + cv.check_less_than("tolerance", tolerance, 1.0, equality=True) cv.check_greater_than("tolerance", tolerance, 0.0, equality=True) @@ -382,6 +572,8 @@ class Uniform(Univariate): Lower bound of the sampling interval. Defaults to zero. b : float, optional Upper bound of the sampling interval. Defaults to unity. + bias : openmc.stats.Univariate, optional + Distribution for biased sampling. Attributes ---------- @@ -389,12 +581,19 @@ class Uniform(Univariate): Lower bound of the sampling interval b : float Upper bound of the sampling interval + support : tuple of float + A 2-tuple (lower, upper) defining the interval over which the + distribution is nonzero-valued + bias : openmc.stats.Univariate or None + Distribution for biased sampling """ - def __init__(self, a: float = 0.0, b: float = 1.0): + def __init__(self, a: float = 0.0, b: float = 1.0, + bias: Univariate | None = None): self.a = a self.b = b + super().__init__(bias) def __len__(self): return 2 @@ -417,16 +616,25 @@ class Uniform(Univariate): cv.check_type('Uniform b', b, Real) self._b = b + @property + def support(self): + return (self._a, self._b) + def to_tabular(self): + if self.bias is not None: + raise RuntimeError("to_tabular() is not permitted for biased distributions.") prob = 1./(self.b - self.a) t = Tabular([self.a, self.b], [prob, prob], 'histogram') t.c = [0., 1.] return t - def sample(self, n_samples=1, seed=None): + def _sample_unbiased(self, n_samples=1, seed=None): rng = np.random.RandomState(seed) return rng.uniform(self.a, self.b, n_samples) + def evaluate(self, x): + return np.where((self.a <= x) & (x <= self.b), 1/(self.b - self.a), 0.0) + def mean(self) -> float: """Return mean of the uniform distribution @@ -456,6 +664,7 @@ class Uniform(Univariate): element = ET.Element(element_name) element.set("type", "uniform") element.set("parameters", f'{self.a} {self.b}') + self._append_bias_to_xml(element) return element @classmethod @@ -474,7 +683,8 @@ class Uniform(Univariate): """ params = get_elem_list(elem, "parameters", float) - return cls(*params) + bias_dist = cls._read_bias_from_xml(elem) + return cls(*params, bias=bias_dist) class PowerLaw(Univariate): @@ -493,6 +703,8 @@ class PowerLaw(Univariate): n : float, optional Power law exponent. Defaults to zero, which is equivalent to a uniform distribution. + bias : openmc.stats.Univariate, optional + Distribution for biased sampling. Attributes ---------- @@ -502,16 +714,23 @@ class PowerLaw(Univariate): Upper bound of the sampling interval n : float Power law exponent + support : tuple of float + A 2-tuple (lower, upper) defining the interval over which the + distribution is nonzero-valued + bias : openmc.stats.Univariate or None + Distribution for biased sampling """ - def __init__(self, a: float = 0.0, b: float = 1.0, n: float = 0.): + def __init__(self, a: float = 0.0, b: float = 1.0, n: float = 0., + bias: Univariate | None = None): if a >= b: raise ValueError( "Lower bound of sampling interval must be less than upper bound.") self.a = a self.b = b self.n = n + super().__init__(bias) def __len__(self): return 3 @@ -549,7 +768,11 @@ class PowerLaw(Univariate): cv.check_type('power law exponent', n, Real) self._n = n - def sample(self, n_samples=1, seed=None): + @property + def support(self): + return (self._a, self._b) + + def _sample_unbiased(self, n_samples=1, seed=None): rng = np.random.RandomState(seed) xi = rng.random(n_samples) pwr = self.n + 1 @@ -557,6 +780,10 @@ class PowerLaw(Univariate): span = self.b**pwr - offset return np.power(offset + xi * span, 1/pwr) + def evaluate(self, x): + c = (self.n + 1)/(self.b**(self.n + 1) - self.a**(self.n + 1)) + return np.where((self.a <= x) & (x <= self.b), c * np.abs(x)**self.n, 0.0) + def to_xml_element(self, element_name: str): """Return XML representation of the power law distribution @@ -574,6 +801,7 @@ class PowerLaw(Univariate): element = ET.Element(element_name) element.set("type", "powerlaw") element.set("parameters", f'{self.a} {self.b} {self.n}') + self._append_bias_to_xml(element) return element @classmethod @@ -592,7 +820,8 @@ class PowerLaw(Univariate): """ params = get_elem_list(elem, "parameters", float) - return cls(*params) + bias_dist = cls._read_bias_from_xml(elem) + return cls(*map(float, params), bias=bias_dist) class Maxwell(Univariate): @@ -606,16 +835,24 @@ class Maxwell(Univariate): ---------- theta : float Effective temperature for distribution in eV + bias : openmc.stats.Univariate, optional + Distribution for biased sampling. Attributes ---------- theta : float Effective temperature for distribution in eV + support : tuple of float + A 2-tuple (lower, upper) defining the interval over which the + distribution is nonzero-valued + bias : openmc.stats.Univariate or None + Distribution for biased sampling """ - def __init__(self, theta): + def __init__(self, theta, bias: Univariate | None = None): self.theta = theta + super().__init__(bias) def __len__(self): return 1 @@ -630,7 +867,11 @@ class Maxwell(Univariate): cv.check_greater_than('Maxwell temperature', theta, 0.0) self._theta = theta - def sample(self, n_samples=1, seed=None): + @property + def support(self): + return (0.0, np.inf) + + def _sample_unbiased(self, n_samples=1, seed=None): rng = np.random.RandomState(seed) return self.sample_maxwell(self.theta, n_samples, rng=rng) @@ -638,9 +879,10 @@ class Maxwell(Univariate): def sample_maxwell(t, n_samples: int, rng=None): if rng is None: rng = np.random.default_rng() - r1, r2, r3 = rng.random((3, n_samples)) - c = np.cos(0.5 * np.pi * r3) - return -t * (np.log(r1) + np.log(r2) * c * c) + return rng.gamma(1.5, t, n_samples) + + def evaluate(self, E): + return scipy.stats.gamma.pdf(E, 1.5, scale=self.theta) def to_xml_element(self, element_name: str): """Return XML representation of the Maxwellian distribution @@ -659,6 +901,7 @@ class Maxwell(Univariate): element = ET.Element(element_name) element.set("type", "maxwell") element.set("parameters", str(self.theta)) + self._append_bias_to_xml(element) return element @classmethod @@ -677,7 +920,8 @@ class Maxwell(Univariate): """ theta = float(get_text(elem, 'parameters')) - return cls(theta) + bias_dist = cls._read_bias_from_xml(elem) + return cls(theta, bias=bias_dist) class Watt(Univariate): @@ -693,6 +937,8 @@ class Watt(Univariate): First parameter of distribution in units of eV b : float Second parameter of distribution in units of 1/eV + bias : openmc.stats.Univariate, optional + Distribution for biased sampling. Attributes ---------- @@ -700,12 +946,18 @@ class Watt(Univariate): First parameter of distribution in units of eV b : float Second parameter of distribution in units of 1/eV + support : tuple of float + A 2-tuple (lower, upper) defining the interval over which the + distribution is nonzero-valued + bias : openmc.stats.Univariate or None + Distribution for biased sampling """ - def __init__(self, a=0.988e6, b=2.249e-6): + def __init__(self, a=0.988e6, b=2.249e-6, bias: Univariate | None = None): self.a = a self.b = b + super().__init__(bias) def __len__(self): return 2 @@ -730,13 +982,21 @@ class Watt(Univariate): cv.check_greater_than('Watt b', b, 0.0) self._b = b - def sample(self, n_samples=1, seed=None): + @property + def support(self): + return (0.0, np.inf) + + def _sample_unbiased(self, n_samples=1, seed=None): rng = np.random.RandomState(seed) w = Maxwell.sample_maxwell(self.a, n_samples, rng=rng) u = rng.uniform(-1., 1., n_samples) aab = self.a * self.a * self.b return w + 0.25*aab + u*np.sqrt(aab*w) + def evaluate(self, E): + c = 2.0/(sqrt(pi * self.b) * (self.a**1.5) * exp(self.a*self.b/4)) + return c*np.exp(-E/self.a)*np.sinh(np.sqrt(self.b*E)) + def to_xml_element(self, element_name: str): """Return XML representation of the Watt distribution @@ -754,6 +1014,7 @@ class Watt(Univariate): element = ET.Element(element_name) element.set("type", "watt") element.set("parameters", f'{self.a} {self.b}') + self._append_bias_to_xml(element) return element @classmethod @@ -772,7 +1033,8 @@ class Watt(Univariate): """ params = get_elem_list(elem, "parameters", float) - return cls(*params) + bias_dist = cls._read_bias_from_xml(elem) + return cls(*map(float, params), bias=bias_dist) class Normal(Univariate): @@ -788,6 +1050,8 @@ class Normal(Univariate): Mean value of the distribution std_dev : float Standard deviation of the Normal distribution + bias : openmc.stats.Univariate, optional + Distribution for biased sampling. Attributes ---------- @@ -795,11 +1059,17 @@ class Normal(Univariate): Mean of the Normal distribution std_dev : float Standard deviation of the Normal distribution + support : tuple of float + A 2-tuple (lower, upper) defining the interval over which the + distribution is nonzero-valued + bias : openmc.stats.Univariate or None + Distribution for biased sampling """ - def __init__(self, mean_value, std_dev): + def __init__(self, mean_value, std_dev, bias: Univariate | None = None): self.mean_value = mean_value self.std_dev = std_dev + super().__init__(bias) def __len__(self): return 2 @@ -823,10 +1093,17 @@ class Normal(Univariate): cv.check_greater_than('Normal std_dev', std_dev, 0.0) self._std_dev = std_dev - def sample(self, n_samples=1, seed=None): + @property + def support(self): + return (-np.inf, np.inf) + + def _sample_unbiased(self, n_samples=1, seed=None): rng = np.random.RandomState(seed) return rng.normal(self.mean_value, self.std_dev, n_samples) + def evaluate(self, x): + return scipy.stats.norm.pdf(x, self.mean_value, self.std_dev) + def to_xml_element(self, element_name: str): """Return XML representation of the Normal distribution @@ -844,6 +1121,7 @@ class Normal(Univariate): element = ET.Element(element_name) element.set("type", "normal") element.set("parameters", f'{self.mean_value} {self.std_dev}') + self._append_bias_to_xml(element) return element @classmethod @@ -862,10 +1140,11 @@ class Normal(Univariate): """ params = get_elem_list(elem, "parameters", float) - return cls(*params) + bias_dist = cls._read_bias_from_xml(elem) + return cls(*map(float, params), bias=bias_dist) -def muir(e0: float, m_rat: float, kt: float): +def muir(e0: float, m_rat: float, kt: float, bias: Univariate | None = None): """Generate a Muir energy spectrum The Muir energy spectrum is a normal distribution, but for convenience @@ -883,6 +1162,8 @@ def muir(e0: float, m_rat: float, kt: float): Ratio of the sum of the masses of the reaction inputs to 1 amu kt : float Ion temperature for the Muir distribution in [eV] + bias : openmc.stats.Univariate, optional + Distribution for biased sampling. Returns ------- @@ -891,8 +1172,8 @@ def muir(e0: float, m_rat: float, kt: float): """ # https://permalink.lanl.gov/object/tr?what=info:lanl-repo/lareport/LA-05411-MS - std_dev = math.sqrt(2 * e0 * kt / m_rat) - return Normal(e0, std_dev) + std_dev = sqrt(2 * e0 * kt / m_rat) + return Normal(e0, std_dev, bias) # Retain deprecated name for the time being @@ -926,6 +1207,8 @@ class Tabular(Univariate): points. Defaults to 'linear-linear'. ignore_negative : bool Ignore negative probabilities + bias : openmc.stats.Univariate, optional + Distribution for biased sampling. Attributes ---------- @@ -936,6 +1219,11 @@ class Tabular(Univariate): interpolation : {'histogram', 'linear-linear', 'linear-log', 'log-linear', 'log-log'} Indicates how the density function is interpolated between tabulated points. Defaults to 'linear-linear'. + support : tuple of float + A 2-tuple (lower, upper) defining the interval over which the + distribution is nonzero-valued + bias : openmc.stats.Univariate or None + Distribution for biased sampling Notes ----- @@ -953,7 +1241,8 @@ class Tabular(Univariate): x: Sequence[float], p: Sequence[float], interpolation: str = 'linear-linear', - ignore_negative: bool = False + ignore_negative: bool = False, + bias: Univariate | None = None ): self.interpolation = interpolation @@ -975,6 +1264,7 @@ class Tabular(Univariate): self._x = x self._p = p + super().__init__(bias) def __len__(self): return self.p.size @@ -996,6 +1286,10 @@ class Tabular(Univariate): cv.check_value('interpolation', interpolation, _INTERPOLATION_SCHEMES) self._interpolation = interpolation + @property + def support(self): + return (self._x[0], self._x[-1]) + def cdf(self): c = np.zeros_like(self.x) x = self.x @@ -1049,7 +1343,7 @@ class Tabular(Univariate): """Normalize the probabilities stored on the distribution""" self._p /= self.cdf().max() - def sample(self, n_samples: int = 1, seed: int | None = None): + def _sample_unbiased(self, n_samples: int = 1, seed: int | None = None): rng = np.random.RandomState(seed) xi = rng.random(n_samples) @@ -1110,6 +1404,39 @@ class Tabular(Univariate): assert all(samples_out < self.x[-1]) return samples_out + def sample(self, n_samples: int = 1, seed: int | None = None): + if self.bias is None: + samples = self._sample_unbiased(n_samples, seed) + return samples, np.ones_like(samples) + else: + if self.bias.bias is not None: + raise RuntimeError('Biasing distributions should not have their own bias.') + biased_sample, _ = self.bias.sample(n_samples=n_samples, seed=seed) + self.normalize() # must have normalized probabilities to apply correct weights + wgt = np.array([self.evaluate(s) / self.bias.evaluate(s) for s in biased_sample]) + return biased_sample, wgt + + def evaluate(self, x): + if self.interpolation == 'linear-linear': + i = np.searchsorted(self.x, x, side='left') - 1 + if i < 0 or i >= len(self.p) - 1: + return 0.0 + x0, x1 = self.x[i], self.x[i + 1] + p0, p1 = self.p[i], self.p[i + 1] + t = (x - x0) / (x1 - x0) + return (1 - t) * p0 + t * p1 + + elif self.interpolation == 'histogram': + i = np.searchsorted(self.x, x, side='right') - 1 + if i < 0 or i >= len(self.p): + return 0.0 + return self.p[i] + + else: + raise NotImplementedError('Can only evaluate tabular ' + 'distributions using histogram ' + 'or linear-linear interpolation.') + def to_xml_element(self, element_name: str): """Return XML representation of the tabular distribution @@ -1130,7 +1457,7 @@ class Tabular(Univariate): params = ET.SubElement(element, "parameters") params.text = ' '.join(map(str, self.x)) + ' ' + ' '.join(map(str, self.p)) - + self._append_bias_to_xml(element) return element @classmethod @@ -1153,7 +1480,8 @@ class Tabular(Univariate): m = (len(params) + 1)//2 # +1 for when len(params) is odd x = params[:m] p = params[m:] - return cls(x, p, interpolation) + bias_dist = cls._read_bias_from_xml(elem) + return cls(x, p, interpolation, bias=bias_dist) def integral(self): """Return integral of distribution @@ -1183,16 +1511,24 @@ class Legendre(Univariate): coefficients : Iterable of Real Expansion coefficients :math:`a_\ell`. Note that the :math:`(2\ell + 1)/2` factor should not be included. + bias : openmc.stats.Univariate or None, optional + Distribution for biased sampling. Attributes ---------- coefficients : Iterable of Real Expansion coefficients :math:`a_\ell`. Note that the :math:`(2\ell + 1)/2` factor should not be included. + support : tuple of float + A 2-tuple (lower, upper) defining the interval over which the + distribution is nonzero-valued + bias : openmc.stats.Univariate or None + Distribution for biased sampling """ - def __init__(self, coefficients: Sequence[float]): + def __init__(self, coefficients: Sequence[float], bias: Univariate | None = None): + super().__init__(bias) self.coefficients = coefficients self._legendre_poly = None @@ -1216,9 +1552,19 @@ class Legendre(Univariate): def coefficients(self, coefficients): self._coefficients = np.asarray(coefficients) + @property + def support(self): + raise NotImplementedError + + def _sample_unbiased(self, n_samples=1, seed=None): + raise NotImplementedError + def sample(self, n_samples=1, seed=None): raise NotImplementedError + def evaluate(self, x): + raise NotImplementedError + def to_xml_element(self, element_name): raise NotImplementedError @@ -1236,6 +1582,9 @@ class Mixture(Univariate): Probability of selecting a particular distribution distribution : Iterable of Univariate List of distributions with corresponding probabilities + bias : Iterable of Real, optional + Probability of selecting a particular distribution under biased + sampling Attributes ---------- @@ -1243,14 +1592,20 @@ class Mixture(Univariate): Probability of selecting a particular distribution distribution : Iterable of Univariate List of distributions with corresponding probabilities + support : dict + Dictionary containing discrete and continuous parts of the support + bias : numpy.ndarray or None + Probability of selecting each distribution under biased sampling """ def __init__( self, probability: Sequence[float], - distribution: Sequence[Univariate] + distribution: Sequence[Univariate], + bias: Sequence[float] | None = None ): + super().__init__(bias) self.probability = probability self.distribution = distribution @@ -1280,10 +1635,52 @@ class Mixture(Univariate): Iterable, Univariate) self._distribution = distribution + @Univariate.bias.setter + def bias(self, bias): + if bias is None: + self._bias = bias + else: + cv.check_type('biased mixture distribution probabilities', bias, + Iterable, Real) + for b in bias: + cv.check_greater_than('biased mixture distribution probabilities', + b, 0.0, True) + self._bias = np.array(bias, dtype=float) + + @property + def support(self): + discrete_points = set() + intervals = [] + + for dist in self.distribution: + if isinstance(dist, Discrete): + discrete_points |= dist.support + else: + intervals.append(tuple(dist.support)) + + if intervals: + # simplify union by combining intervals when able + sorted_intervals = sorted(intervals, key=lambda x: x[0]) + merged = [sorted_intervals[0]] + + for current in sorted_intervals[1:]: + prev_start, prev_end = merged[-1] + curr_start, curr_end = current + + if curr_start <= prev_end: + merged[-1] = (prev_start, max(prev_end, curr_end)) + else: + merged.append(current) + + intervals = merged + + return {"discrete": discrete_points, "continuous": intervals} + def cdf(self): return np.insert(np.cumsum(self.probability), 0, 0.0) - def sample(self, n_samples=1, seed=None): + def _sample_unbiased(self, n_samples=1, seed=None): + # Mixture uses internal bias mechanism, not base class bias rng = np.random.RandomState(seed) # Get probability of each distribution accounting for its intensity @@ -1296,11 +1693,49 @@ class Mixture(Univariate): # Draw samples from the distributions sampled above out = np.empty_like(idx, dtype=float) + out_wgt = np.empty_like(idx, dtype=float) for i in np.unique(idx): n_dist_samples = np.count_nonzero(idx == i) - samples = self.distribution[i].sample(n_dist_samples) + samples, weights = self.distribution[i].sample(n_dist_samples) out[idx == i] = samples - return out + out_wgt[idx == i] = weights + return out, out_wgt + + def sample(self, n_samples=1, seed=None): + # Mixture uses internal bias mechanism, not base class bias + if self.bias is None: + return self._sample_unbiased(n_samples, seed) + + rng = np.random.RandomState(seed) + + # Get probability of each distribution accounting for its intensity + p = np.array([prob*dist.integral() for prob, dist in + zip(self.probability, self.distribution)]) + p /= p.sum() + + b = np.array([prob*dist.integral() for prob, dist in + zip(self.bias, self.distribution)]) + b /= b.sum() + + # Sample from the distributions using biased probabilities + idx = rng.choice(range(len(self.distribution)), n_samples, p=b) + idx_wgt = np.ones(n_samples) + for i in np.unique(idx): + idx_wgt[idx == i] = p[i]/b[i] + + # Draw samples from the distributions sampled above + out = np.empty_like(idx, dtype=float) + out_wgt = np.empty_like(idx, dtype=float) + for i in np.unique(idx): + n_dist_samples = np.count_nonzero(idx == i) + samples, weights = self.distribution[i].sample(n_dist_samples) + out[idx == i] = samples + out_wgt[idx == i] = weights * idx_wgt[idx == i] + return out, out_wgt + + def evaluate(self, x): + raise NotImplementedError( + "evaluate() is undefined for Mixture distributions") def normalize(self): """Normalize the probabilities stored on the distribution""" @@ -1331,6 +1766,7 @@ class Mixture(Univariate): data.set("probability", str(p)) data.append(d.to_xml_element("dist")) + self._append_array_bias_to_xml(element) return element @classmethod @@ -1356,7 +1792,8 @@ class Mixture(Univariate): probability.append(float(get_text(pair, 'probability'))) distribution.append(Univariate.from_xml_element(pair.find("dist"))) - return cls(probability, distribution) + bias_dist = cls._read_array_bias_from_xml(elem) + return cls(probability, distribution, bias=bias_dist) def integral(self): """Return integral of the distribution @@ -1510,3 +1947,50 @@ def combine_distributions( dist_list[:] = [Mixture(probs, dist_list.copy())] return dist_list[0] + + +def check_bias_support(parent: Univariate, bias: Univariate | None): + """Ensure that bias distributions share the support of the univariate + distribution they are biasing. + + Parameters + ---------- + parent : openmc.stats.Univariate + Distributions to be biased + bias : openmc.stats.Univariate or None + Proposed bias distribution + + """ + if bias is None: + return + + def mismatch_error(err_type, msg): + raise err_type(f"Support of parent {type(parent).__name__} and bias " + f"{type(bias).__name__} distributions do not match. " + f"{msg}") + + p_sup, b_sup = parent.support, bias.support + + if isinstance(p_sup, set) or isinstance(b_sup, set): + raise RuntimeError("Discrete distributions cannot be used as biasing " + "distributions or be biased by another Univariate " + "distribution. Instead, assign a vector of " + "alternate probabilities to the bias attribute.") + + elif isinstance(p_sup, dict) or isinstance (b_sup, dict): + raise RuntimeError("Mixture distributions cannot be used as biasing " + "distributions or be biased by another Univariate " + "distribution. Instead, instantiate the Mixture " + "object using biased member distributions, or " + "assign a vector of alternative probabilities to " + "the bias attribute.") + + elif isinstance(p_sup, tuple): + if isinstance(b_sup, tuple): + if p_sup != b_sup: + mismatch_error(ValueError, "") + else: + mismatch_error(TypeError, "Incompatible support types.") + + else: + raise TypeError("Unrecognized type for parent distribution support") diff --git a/src/chain.cpp b/src/chain.cpp index e279d1f59..a60ef12cd 100644 --- a/src/chain.cpp +++ b/src/chain.cpp @@ -70,8 +70,8 @@ ChainNuclide::~ChainNuclide() void DecayPhotonAngleEnergy::sample( double E_in, double& E_out, double& mu, uint64_t* seed) const { - E_out = photon_energy_->sample(seed); - mu = Uniform(-1., 1.).sample(seed); + E_out = photon_energy_->sample(seed).first; + mu = Uniform(-1., 1.).sample(seed).first; } //============================================================================== diff --git a/src/distribution.cpp b/src/distribution.cpp index ca00cbde4..537a56171 100644 --- a/src/distribution.cpp +++ b/src/distribution.cpp @@ -8,6 +8,7 @@ #include // for runtime_error #include // for string, stod +#include "openmc/constants.h" #include "openmc/error.h" #include "openmc/math_functions.h" #include "openmc/random_dist.h" @@ -16,6 +17,74 @@ namespace openmc { +//============================================================================== +// Helper function for computing importance weights from biased sampling +//============================================================================== + +vector compute_importance_weights( + const vector& p, const vector& b) +{ + std::size_t n = p.size(); + + // Normalize original probabilities + double sum_p = std::accumulate(p.begin(), p.end(), 0.0); + vector p_norm(n); + for (std::size_t i = 0; i < n; ++i) { + p_norm[i] = p[i] / sum_p; + } + + // Normalize bias probabilities + double sum_b = std::accumulate(b.begin(), b.end(), 0.0); + vector b_norm(n); + for (std::size_t i = 0; i < n; ++i) { + b_norm[i] = b[i] / sum_b; + } + + // Compute importance weights + vector weights(n); + for (std::size_t i = 0; i < n; ++i) { + weights[i] = (b_norm[i] == 0.0) ? INFTY : p_norm[i] / b_norm[i]; + } + return weights; +} + +std::pair Distribution::sample(uint64_t* seed) const +{ + if (bias_) { + // Sample from the bias distribution and compute importance weight + double val = bias_->sample_unbiased(seed); + double wgt = this->evaluate(val) / bias_->evaluate(val); + return {val, wgt}; + } else { + // Unbiased sampling: return sampled value with weight 1.0 + double val = sample_unbiased(seed); + return {val, 1.0}; + } +} + +// PDF evaluation not supported for all distribution types +double Distribution::evaluate(double x) const +{ + throw std::runtime_error( + "PDF evaluation not implemented for this distribution type."); +} + +void Distribution::read_bias_from_xml(pugi::xml_node node) +{ + if (check_for_node(node, "bias")) { + pugi::xml_node bias_node = node.child("bias"); + + if (check_for_node(bias_node, "bias")) { + openmc::fatal_error( + "Distribution has a bias distribution with its own bias distribution. " + "Please ensure bias distributions do not have their own bias."); + } + + UPtrDist bias = distribution_from_xml(bias_node); + this->set_bias(std::move(bias)); + } +} + //============================================================================== // DiscreteIndex implementation //============================================================================== @@ -36,7 +105,6 @@ DiscreteIndex::DiscreteIndex(span p) void DiscreteIndex::assign(span p) { prob_.assign(p.begin(), p.end()); - this->init_alias(); } @@ -115,24 +183,55 @@ void DiscreteIndex::normalize() // Discrete implementation //============================================================================== -Discrete::Discrete(pugi::xml_node node) : di_(node) +Discrete::Discrete(pugi::xml_node node) { auto params = get_node_array(node, "parameters"); - std::size_t n = params.size() / 2; + // First half is x values, second half is probabilities x_.assign(params.begin(), params.begin() + n); + const double* p = params.data() + n; + + // Check for bias + if (check_for_node(node, "bias")) { + // Get bias probabilities + auto bias_params = get_node_array(node, "bias"); + if (bias_params.size() != n) { + openmc::fatal_error( + "Size mismatch: Attempted to bias Discrete distribution with " + + std::to_string(n) + " probability entries using a bias with " + + std::to_string(bias_params.size()) + + " entries. Please ensure distributions have the same size."); + } + + // Compute importance weights + vector p_vec(p, p + n); + weight_ = compute_importance_weights(p_vec, bias_params); + + // Initialize DiscreteIndex with bias probabilities for sampling + di_.assign(bias_params); + } else { + // Unbiased case: weight_ stays empty + di_.assign({p, n}); + } } Discrete::Discrete(const double* x, const double* p, size_t n) : di_({p, n}) { - x_.assign(x, x + n); } -double Discrete::sample(uint64_t* seed) const +std::pair Discrete::sample(uint64_t* seed) const { - return x_[di_.sample(seed)]; + size_t idx = di_.sample(seed); + double wgt = weight_.empty() ? 1.0 : weight_[idx]; + return {x_[idx], wgt}; +} + +double Discrete::sample_unbiased(uint64_t* seed) const +{ + size_t idx = di_.sample(seed); + return x_[idx]; } //============================================================================== @@ -149,13 +248,26 @@ Uniform::Uniform(pugi::xml_node node) a_ = params.at(0); b_ = params.at(1); + + read_bias_from_xml(node); } -double Uniform::sample(uint64_t* seed) const +double Uniform::sample_unbiased(uint64_t* seed) const { return a_ + prn(seed) * (b_ - a_); } +double Uniform::evaluate(double x) const +{ + if (x <= a()) { + return 0.0; + } else if (x >= b()) { + return 0.0; + } else { + return 1 / (b() - a()); + } +} + //============================================================================== // PowerLaw implementation //============================================================================== @@ -175,9 +287,24 @@ PowerLaw::PowerLaw(pugi::xml_node node) offset_ = std::pow(a, n + 1); span_ = std::pow(b, n + 1) - offset_; ninv_ = 1 / (n + 1); + + read_bias_from_xml(node); } -double PowerLaw::sample(uint64_t* seed) const +double PowerLaw::evaluate(double x) const +{ + if (x <= a()) { + return 0.0; + } else if (x >= b()) { + return 0.0; + } else { + int pwr = n() + 1; + double norm = pwr / span_; + return norm * std::pow(std::fabs(x), n()); + } +} + +double PowerLaw::sample_unbiased(uint64_t* seed) const { return std::pow(offset_ + prn(seed) * span_, ninv_); } @@ -189,13 +316,21 @@ double PowerLaw::sample(uint64_t* seed) const Maxwell::Maxwell(pugi::xml_node node) { theta_ = std::stod(get_node_value(node, "parameters")); + + read_bias_from_xml(node); } -double Maxwell::sample(uint64_t* seed) const +double Maxwell::sample_unbiased(uint64_t* seed) const { return maxwell_spectrum(theta_, seed); } +double Maxwell::evaluate(double x) const +{ + double c = (2.0 / SQRT_PI) * std::pow(theta_, -1.5); + return c * std::sqrt(x) * std::exp(-x / theta_); +} + //============================================================================== // Watt implementation //============================================================================== @@ -209,13 +344,22 @@ Watt::Watt(pugi::xml_node node) a_ = params.at(0); b_ = params.at(1); + + read_bias_from_xml(node); } -double Watt::sample(uint64_t* seed) const +double Watt::sample_unbiased(uint64_t* seed) const { return watt_spectrum(a_, b_, seed); } +double Watt::evaluate(double x) const +{ + double c = + 2.0 / (std::sqrt(PI * b_) * std::pow(a_, 1.5) * std::exp(a_ * b_ / 4.0)); + return c * std::exp(-x / a_) * std::sinh(std::sqrt(b_ * x)); +} + //============================================================================== // Normal implementation //============================================================================== @@ -229,13 +373,22 @@ Normal::Normal(pugi::xml_node node) mean_value_ = params.at(0); std_dev_ = params.at(1); + + read_bias_from_xml(node); } -double Normal::sample(uint64_t* seed) const +double Normal::sample_unbiased(uint64_t* seed) const { return normal_variate(mean_value_, std_dev_, seed); } +double Normal::evaluate(double x) const +{ + return (1.0 / (std::sqrt(2.0 / PI) * std_dev_)) * + std::exp(-(std::pow((x - mean_value_), 2.0)) / + (2.0 * std::pow(std_dev_, 2.0))); +} + //============================================================================== // Tabular implementation //============================================================================== @@ -266,6 +419,8 @@ Tabular::Tabular(pugi::xml_node node) const double* x = params.data(); const double* p = x + n; init(x, p, n); + + read_bias_from_xml(node); } Tabular::Tabular(const double* x, const double* p, int n, Interpolation interp, @@ -314,7 +469,7 @@ void Tabular::init( } } -double Tabular::sample(uint64_t* seed) const +double Tabular::sample_unbiased(uint64_t* seed) const { // Sample value of CDF double c = prn(seed); @@ -356,11 +511,39 @@ double Tabular::sample(uint64_t* seed) const } } +double Tabular::evaluate(double x) const +{ + int i; + + if (interp_ == Interpolation::histogram) { + i = std::upper_bound(x_.begin(), x_.end(), x) - x_.begin() - 1; + if (i < 0 || i >= static_cast(p_.size())) { + return 0.0; + } else { + return p_[i]; + } + } else { + i = std::lower_bound(x_.begin(), x_.end(), x) - x_.begin() - 1; + + if (i < 0 || i >= static_cast(p_.size()) - 1) { + return 0.0; + } else { + double x0 = x_[i]; + double x1 = x_[i + 1]; + double p0 = p_[i]; + double p1 = p_[i + 1]; + + double t = (x - x0) / (x1 - x0); + return (1 - t) * p0 + t * p1; + } + } +} + //============================================================================== // Equiprobable implementation //============================================================================== -double Equiprobable::sample(uint64_t* seed) const +double Equiprobable::sample_unbiased(uint64_t* seed) const { std::size_t n = x_.size(); @@ -372,13 +555,27 @@ double Equiprobable::sample(uint64_t* seed) const return xl + ((n - 1) * r - i) * (xr - xl); } +double Equiprobable::evaluate(double x) const +{ + double x_min = *std::min_element(x_.begin(), x_.end()); + double x_max = *std::max_element(x_.begin(), x_.end()); + + if (x < x_min || x > x_max) { + return 0.0; + } else { + return 1.0 / (x_max - x_min); + } +} + //============================================================================== // Mixture implementation //============================================================================== Mixture::Mixture(pugi::xml_node node) { - double cumsum = 0.0; + vector probabilities; + + // First pass: collect distributions and their probabilities for (pugi::xml_node pair : node.children("pair")) { // Check that required data exists if (!pair.attribute("probability")) @@ -386,39 +583,60 @@ Mixture::Mixture(pugi::xml_node node) if (!pair.child("dist")) fatal_error("Mixture pair element does not have a distribution."); - // cummulative sum of probabilities + // Get probability and distribution double p = std::stod(pair.attribute("probability").value()); - - // Save cummulative probability and distribution auto dist = distribution_from_xml(pair.child("dist")); - cumsum += p * dist->integral(); - distribution_.push_back(std::make_pair(cumsum, std::move(dist))); + // Weight probability by the distribution's integral + double weighted_prob = p * dist->integral(); + probabilities.push_back(weighted_prob); + distribution_.push_back(std::move(dist)); } - // Save integral of distribution - integral_ = cumsum; + // Save sum of weighted probabilities + integral_ = std::accumulate(probabilities.begin(), probabilities.end(), 0.0); - // Normalize cummulative probabilities to 1 - for (auto& pair : distribution_) { - pair.first /= cumsum; + std::size_t n = probabilities.size(); + + // Check for bias + if (check_for_node(node, "bias")) { + // Get bias probabilities + auto bias_params = get_node_array(node, "bias"); + if (bias_params.size() != n) { + openmc::fatal_error( + "Size mismatch: Attempted to bias Mixture distribution with " + + std::to_string(n) + " components using a bias with " + + std::to_string(bias_params.size()) + + " entries. Please ensure distributions have the same size."); + } + + // Compute importance weights + weight_ = compute_importance_weights(probabilities, bias_params); + + // Initialize DiscreteIndex with bias probabilities for sampling + di_.assign(bias_params); + } else { + // Unbiased case: weight_ stays empty + di_.assign(probabilities); } } -double Mixture::sample(uint64_t* seed) const +std::pair Mixture::sample(uint64_t* seed) const { - // Sample value of CDF - const double p = prn(seed); - - // find matching distribution - const auto it = std::lower_bound(distribution_.cbegin(), distribution_.cend(), - p, [](const DistPair& pair, double p) { return pair.first < p; }); - - // This should not happen. Catch it - assert(it != distribution_.cend()); + size_t idx = di_.sample(seed); // Sample the chosen distribution - return it->second->sample(seed); + auto [val, sub_wgt] = distribution_[idx]->sample(seed); + + // Multiply by component selection weight + double mix_wgt = weight_.empty() ? 1.0 : weight_[idx]; + return {val, mix_wgt * sub_wgt}; +} + +double Mixture::sample_unbiased(uint64_t* seed) const +{ + size_t idx = di_.sample(seed); + return distribution_[idx]->sample(seed).first; } //============================================================================== diff --git a/src/distribution_angle.cpp b/src/distribution_angle.cpp index a571b2a5f..50f1aca11 100644 --- a/src/distribution_angle.cpp +++ b/src/distribution_angle.cpp @@ -75,7 +75,7 @@ double AngleDistribution::sample(double E, uint64_t* seed) const ++i; // Sample i-th distribution - double mu = distribution_[i]->sample(seed); + double mu = distribution_[i]->sample(seed).first; // Make sure mu is in range [-1,1] and return if (std::abs(mu) > 1.0) diff --git a/src/distribution_multi.cpp b/src/distribution_multi.cpp index cdb33adc2..857e1c30b 100644 --- a/src/distribution_multi.cpp +++ b/src/distribution_multi.cpp @@ -20,7 +20,7 @@ unique_ptr UnitSphereDistribution::create( if (check_for_node(node, "type")) type = get_node_value(node, "type", true, true); if (type == "isotropic") { - return UPtrAngle {new Isotropic()}; + return UPtrAngle {new Isotropic(node)}; } else if (type == "monodirectional") { return UPtrAngle {new Monodirectional(node)}; } else if (type == "mu-phi") { @@ -82,27 +82,63 @@ PolarAzimuthal::PolarAzimuthal(pugi::xml_node node) } } -Direction PolarAzimuthal::sample(uint64_t* seed) const +std::pair PolarAzimuthal::sample(uint64_t* seed) const +{ + return sample_impl(seed, false); +} + +std::pair PolarAzimuthal::sample_as_bias( + uint64_t* seed) const +{ + return sample_impl(seed, true); +} + +std::pair PolarAzimuthal::sample_impl( + uint64_t* seed, bool return_pdf) const { // Sample cosine of polar angle - double mu = mu_->sample(seed); - if (mu == 1.0) - return u_ref_; - if (mu == -1.0) - return -u_ref_; + auto [mu, mu_wgt] = mu_->sample(seed); // Sample azimuthal angle - double phi = phi_->sample(seed); + auto [phi, phi_wgt] = phi_->sample(seed); + + // Compute either the PDF value or the importance weight + double weight = + return_pdf ? (mu_->evaluate(mu) * phi_->evaluate(phi)) : (mu_wgt * phi_wgt); + + if (mu == 1.0) + return {u_ref_, weight}; + if (mu == -1.0) + return {-u_ref_, weight}; double f = std::sqrt(1 - mu * mu); - - return mu * u_ref_ + f * std::cos(phi) * v_ref_ + f * std::sin(phi) * w_ref_; + return {mu * u_ref_ + f * std::cos(phi) * v_ref_ + f * std::sin(phi) * w_ref_, + weight}; } //============================================================================== // Isotropic implementation //============================================================================== +Isotropic::Isotropic(pugi::xml_node node) : UnitSphereDistribution {node} +{ + if (check_for_node(node, "bias")) { + pugi::xml_node bias_node = node.child("bias"); + std::string bias_type = get_node_value(bias_node, "type", true, true); + if (bias_type != "mu-phi") { + openmc::fatal_error( + "Isotropic distributions may only be biased by a PolarAzimuthal."); + } + auto bias = std::make_unique(bias_node); + if (bias->mu()->bias() || bias->phi()->bias()) { + openmc::fatal_error( + "Attempted to bias Isotropic distribution with a biased PolarAzimuthal " + "distribution. Please ensure bias distributions are unbiased."); + } + this->set_bias(std::move(bias)); + } +} + Direction isotropic_direction(uint64_t* seed) { double phi = uniform_distribution(0., 2.0 * PI, seed); @@ -111,18 +147,23 @@ Direction isotropic_direction(uint64_t* seed) std::sqrt(1.0 - mu * mu) * std::sin(phi)}; } -Direction Isotropic::sample(uint64_t* seed) const +std::pair Isotropic::sample(uint64_t* seed) const { - return isotropic_direction(seed); + if (bias()) { + auto [val, eval] = bias()->sample_as_bias(seed); + return {val, 1.0 / (4.0 * PI * eval)}; + } else { + return {isotropic_direction(seed), 1.0}; + } } //============================================================================== // Monodirectional implementation //============================================================================== -Direction Monodirectional::sample(uint64_t* seed) const +std::pair Monodirectional::sample(uint64_t* seed) const { - return u_ref_; + return {u_ref_, 1.0}; } } // namespace openmc diff --git a/src/distribution_spatial.cpp b/src/distribution_spatial.cpp index d2b0f413b..80f8f7de1 100644 --- a/src/distribution_spatial.cpp +++ b/src/distribution_spatial.cpp @@ -80,9 +80,13 @@ CartesianIndependent::CartesianIndependent(pugi::xml_node node) } } -Position CartesianIndependent::sample(uint64_t* seed) const +std::pair CartesianIndependent::sample(uint64_t* seed) const { - return {x_->sample(seed), y_->sample(seed), z_->sample(seed)}; + auto [x_val, x_wgt] = x_->sample(seed); + auto [y_val, y_wgt] = y_->sample(seed); + auto [z_val, z_wgt] = z_->sample(seed); + Position xi {x_val, y_val, z_val}; + return {xi, x_wgt * y_wgt * z_wgt}; } //============================================================================== @@ -139,14 +143,16 @@ CylindricalIndependent::CylindricalIndependent(pugi::xml_node node) } } -Position CylindricalIndependent::sample(uint64_t* seed) const +std::pair CylindricalIndependent::sample(uint64_t* seed) const { - double r = r_->sample(seed); - double phi = phi_->sample(seed); + auto [r, r_wgt] = r_->sample(seed); + auto [phi, phi_wgt] = phi_->sample(seed); + auto [z, z_wgt] = z_->sample(seed); double x = r * cos(phi) + origin_.x; double y = r * sin(phi) + origin_.y; - double z = z_->sample(seed) + origin_.z; - return {x, y, z}; + z += origin_.z; + Position xi {x, y, z}; + return {xi, r_wgt * phi_wgt * z_wgt}; } //============================================================================== @@ -203,16 +209,17 @@ SphericalIndependent::SphericalIndependent(pugi::xml_node node) } } -Position SphericalIndependent::sample(uint64_t* seed) const +std::pair SphericalIndependent::sample(uint64_t* seed) const { - double r = r_->sample(seed); - double cos_theta = cos_theta_->sample(seed); - double phi = phi_->sample(seed); + auto [r, r_wgt] = r_->sample(seed); + auto [cos_theta, cos_theta_wgt] = cos_theta_->sample(seed); + auto [phi, phi_wgt] = phi_->sample(seed); // sin(theta) by sin**2 + cos**2 = 1 double x = r * std::sqrt(1 - cos_theta * cos_theta) * cos(phi) + origin_.x; double y = r * std::sqrt(1 - cos_theta * cos_theta) * sin(phi) + origin_.y; double z = r * cos_theta + origin_.z; - return {x, y, z}; + Position xi {x, y, z}; + return {xi, r_wgt * cos_theta_wgt * phi_wgt}; } //============================================================================== @@ -260,6 +267,37 @@ MeshSpatial::MeshSpatial(pugi::xml_node node) } elem_idx_dist_.assign(strengths); + + if (check_for_node(node, "bias")) { + pugi::xml_node bias_node = node.child("bias"); + + if (check_for_node(bias_node, "strengths")) { + std::vector bias_strengths(n_bins, 1.0); + bias_strengths = get_node_array(node, "strengths"); + + if (bias_strengths.size() != n_bins) { + fatal_error( + fmt::format("Number of entries in the bias strengths array {} does " + "not match the number of entities in mesh {} ({}).", + bias_strengths.size(), mesh_id, n_bins)); + } + + if (get_node_value_bool(node, "volume_normalized")) { + for (int i = 0; i < n_bins; i++) { + bias_strengths[i] *= this->mesh()->volume(i); + } + } + + // Compute importance weights + weight_ = compute_importance_weights(strengths, bias_strengths); + + // Re-initialize DiscreteIndex with bias strengths for sampling + elem_idx_dist_.assign(bias_strengths); + } else { + fatal_error(fmt::format( + "Bias node for mesh {} found without strengths array.", mesh_id)); + } + } } MeshSpatial::MeshSpatial(int32_t mesh_idx, span strengths) @@ -295,9 +333,11 @@ std::pair MeshSpatial::sample_mesh(uint64_t* seed) const return {elem_idx, mesh()->sample_element(elem_idx, seed)}; } -Position MeshSpatial::sample(uint64_t* seed) const +std::pair MeshSpatial::sample(uint64_t* seed) const { - return this->sample_mesh(seed).second; + auto [elem_idx, u] = this->sample_mesh(seed); + double wgt = weight_.empty() ? 1.0 : weight_[elem_idx]; + return {u, wgt}; } //============================================================================== @@ -328,6 +368,31 @@ PointCloud::PointCloud(pugi::xml_node node) } point_idx_dist_.assign(strengths); + + if (check_for_node(node, "bias")) { + pugi::xml_node bias_node = node.child("bias"); + + if (check_for_node(bias_node, "strengths")) { + std::vector bias_strengths(point_cloud_.size(), 1.0); + bias_strengths = get_node_array(node, "strengths"); + + if (bias_strengths.size() != point_cloud_.size()) { + fatal_error( + fmt::format("Number of entries in the bias strengths array {} does " + "not match the number of spatial points provided {}.", + bias_strengths.size(), point_cloud_.size())); + } + + // Compute importance weights + weight_ = compute_importance_weights(strengths, bias_strengths); + + // Re-initialize DiscreteIndex with bias strengths for sampling + point_idx_dist_.assign(bias_strengths); + } else { + fatal_error( + fmt::format("Bias node for PointCloud found without strengths array.")); + } + } } PointCloud::PointCloud( @@ -337,10 +402,11 @@ PointCloud::PointCloud( point_idx_dist_.assign(strengths); } -Position PointCloud::sample(uint64_t* seed) const +std::pair PointCloud::sample(uint64_t* seed) const { int32_t index = point_idx_dist_.sample(seed); - return point_cloud_[index]; + double wgt = weight_.empty() ? 1.0 : weight_[index]; + return {point_cloud_[index], wgt}; } //============================================================================== @@ -360,10 +426,10 @@ SpatialBox::SpatialBox(pugi::xml_node node, bool fission) upper_right_ = Position {params[3], params[4], params[5]}; } -Position SpatialBox::sample(uint64_t* seed) const +std::pair SpatialBox::sample(uint64_t* seed) const { Position xi {prn(seed), prn(seed), prn(seed)}; - return lower_left_ + xi * (upper_right_ - lower_left_); + return {lower_left_ + xi * (upper_right_ - lower_left_), 1.0}; } //============================================================================== @@ -382,9 +448,9 @@ SpatialPoint::SpatialPoint(pugi::xml_node node) r_ = Position {params.data()}; } -Position SpatialPoint::sample(uint64_t* seed) const +std::pair SpatialPoint::sample(uint64_t* seed) const { - return r_; + return {r_, 1.0}; } } // namespace openmc diff --git a/src/secondary_correlated.cpp b/src/secondary_correlated.cpp index 3f26fdb01..e820419b4 100644 --- a/src/secondary_correlated.cpp +++ b/src/secondary_correlated.cpp @@ -247,9 +247,9 @@ void CorrelatedAngleEnergy::sample( // Find correlated angular distribution for closest outgoing energy bin if (r1 - c_k < c_k1 - r1 || distribution_[l].interpolation == Interpolation::histogram) { - mu = distribution_[l].angle[k]->sample(seed); + mu = distribution_[l].angle[k]->sample(seed).first; } else { - mu = distribution_[l].angle[k + 1]->sample(seed); + mu = distribution_[l].angle[k + 1]->sample(seed).first; } } diff --git a/src/source.cpp b/src/source.cpp index f6aa665eb..b30b964d3 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -356,6 +356,8 @@ SourceSite IndependentSource::sample(uint64_t* seed) const { SourceSite site; site.particle = particle_; + double r_wgt = 1.0; + double E_wgt = 1.0; // Repeat sampling source location until a good site has been accepted bool accepted = false; @@ -365,7 +367,9 @@ SourceSite IndependentSource::sample(uint64_t* seed) const while (!accepted) { // Sample spatial distribution - site.r = space_->sample(seed); + auto [r, r_wgt_temp] = space_->sample(seed); + site.r = r; + r_wgt = r_wgt_temp; // Check if sampled position satisfies spatial constraints accepted = satisfies_spatial_constraints(site.r); @@ -378,7 +382,10 @@ SourceSite IndependentSource::sample(uint64_t* seed) const } // Sample angle - site.u = angle_->sample(seed); + auto [u, u_wgt] = angle_->sample(seed); + site.u = u; + + site.wgt = r_wgt * u_wgt; // Sample energy and time for neutron and photon sources if (settings::solver_type != SolverType::RANDOM_RAY) { @@ -395,7 +402,9 @@ SourceSite IndependentSource::sample(uint64_t* seed) const while (true) { // Sample energy spectrum - site.E = energy_->sample(seed); + auto [E, E_wgt_temp] = energy_->sample(seed); + site.E = E; + E_wgt = E_wgt_temp; // Resample if energy falls above maximum particle energy if (site.E < data::energy_max[p] && @@ -407,7 +416,10 @@ SourceSite IndependentSource::sample(uint64_t* seed) const } // Sample particle creation time - site.time = time_->sample(seed); + auto [time, time_wgt] = time_->sample(seed); + site.time = time; + + site.wgt *= (E_wgt * time_wgt); } // Increment number of accepted samples @@ -537,9 +549,9 @@ CompiledSourceWrapper::~CompiledSourceWrapper() // MeshElementSpatial implementation //============================================================================== -Position MeshElementSpatial::sample(uint64_t* seed) const +std::pair MeshElementSpatial::sample(uint64_t* seed) const { - return model::meshes[mesh_index_]->sample_element(elem_index_, seed); + return {model::meshes[mesh_index_]->sample_element(elem_index_, seed), 1.0}; } //============================================================================== diff --git a/tests/cpp_unit_tests/test_distribution.cpp b/tests/cpp_unit_tests/test_distribution.cpp index e1a212db5..2024b812e 100644 --- a/tests/cpp_unit_tests/test_distribution.cpp +++ b/tests/cpp_unit_tests/test_distribution.cpp @@ -28,7 +28,7 @@ TEST_CASE("Test alias method sampling of a discrete distribution") int counter = 0; for (size_t i = 0; i < n_samples; i++) { - auto sample = dist.sample(&seed); + auto sample = dist.sample(&seed).first; std += sample * sample / n_samples; dist_mean += sample; @@ -61,7 +61,7 @@ TEST_CASE("Test alias sampling method for pugixml constructor") // Initialize discrete distribution and seed openmc::Discrete dist(energy); uint64_t seed = openmc::init_seed(0, 0); - auto sample = dist.sample(&seed); + auto sample = dist.sample(&seed).first; // Assertions REQUIRE(dist.x().size() == 3); diff --git a/tests/regression_tests/source/results_true.dat b/tests/regression_tests/source/results_true.dat index 7d03c696d..c671463be 100644 --- a/tests/regression_tests/source/results_true.dat +++ b/tests/regression_tests/source/results_true.dat @@ -1,2 +1,2 @@ k-combined: -3.080655E-01 4.837707E-03 +2.942254E-01 2.571435E-03 diff --git a/tests/unit_tests/__init__.py b/tests/unit_tests/__init__.py index e97ab13e2..44b5a5018 100644 --- a/tests/unit_tests/__init__.py +++ b/tests/unit_tests/__init__.py @@ -14,3 +14,12 @@ def assert_unbounded(obj): ll, ur = obj.bounding_box assert ll == pytest.approx((-np.inf, -np.inf, -np.inf)) assert ur == pytest.approx((np.inf, np.inf, np.inf)) + + +def assert_sample_mean(samples, expected_mean): + # Calculate sample standard deviation + std_dev = samples.std() / np.sqrt(samples.size - 1) + + # Means should agree within 4 sigma 99.993% of the time. Note that this is + # expected to fail about 1 out of 16,000 times + assert np.abs(expected_mean - samples.mean()) < 4*std_dev diff --git a/tests/unit_tests/test_source_biasing.py b/tests/unit_tests/test_source_biasing.py new file mode 100644 index 000000000..12588594c --- /dev/null +++ b/tests/unit_tests/test_source_biasing.py @@ -0,0 +1,276 @@ +"""Tests for source biasing using C++ sampling routines via openmc.lib + +This test module validates that the C++ distribution sampling implementations +correctly handle both unbiased and biased sampling when used in source +definitions. Each test: + +1. Creates a minimal model with a source using a specific energy distribution +2. Uses model.sample_external_source() to generate samples via openmc.lib +3. Extracts energies from the returned particle list +4. Validates that: + - Unbiased sampling produces the expected mean + - Biased sampling with importance weighting produces the expected mean + - Weights are correctly applied (non-unity for biased case) + +These tests complement the Python-level tests in test_stats.py by exercising +the full C++ sampling codepath that is used during actual simulations. +""" + +import numpy as np +import pytest +import openmc + +from tests.unit_tests import assert_sample_mean + + +@pytest.fixture +def model(): + """Create a minimal model for source sampling tests.""" + sphere = openmc.Sphere(r=100.0, boundary_type='vacuum') + cell = openmc.Cell(region=-sphere) + geometry = openmc.Geometry([cell]) + settings = openmc.Settings(particles=100, batches=1) + space = openmc.stats.Point() + angle = openmc.stats.Monodirectional((1.0, 0.0, 0.0)) + settings.source = openmc.IndependentSource(space=space, angle=angle) + return openmc.Model(geometry=geometry, settings=settings) + + +@pytest.mark.flaky(reruns=1) +def test_discrete(run_in_tmpdir, model): + """Test Discrete distribution sampling via C++ routines.""" + vals = np.array([1.0, 2.0, 3.0]) + probs = np.array([0.1, 0.7, 0.2]) + exp_mean = (vals * probs).sum() + + # Create source with discrete energy distribution + model.settings.source[0].energy = energy_dist = openmc.stats.Discrete(vals, probs) + + # Sample using C++ routines and extract energies + n_samples = 10_000 + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + + # Check unbiased mean + assert_sample_mean(energies, exp_mean) + + # Sample from biased distribution + energy_dist.bias = np.array([0.2, 0.1, 0.7]) + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + weights = np.array([p.wgt for p in particles]) + + # Check biased weighted mean + weighted_energies = energies * weights + assert_sample_mean(weighted_energies, exp_mean) + assert np.any(weights != 1.0) + + +@pytest.mark.flaky(reruns=1) +def test_uniform(run_in_tmpdir, model): + """Test Uniform distribution sampling via C++ routines.""" + a, b = 5.0, 10.0 + exp_mean = 0.5 * (a + b) + + # Create source with uniform energy distribution + model.settings.source[0].energy = energy_dist = openmc.stats.Uniform(a, b) + + # Sample using C++ routines and extract energies + n_samples = 10_000 + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + + # Check unbiased mean + assert_sample_mean(energies, exp_mean) + + # Sample from biased distribution + energy_dist.bias = openmc.stats.PowerLaw(a, b, 2) + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + weights = np.array([p.wgt for p in particles]) + + # Check biased weighted mean + weighted_energies = energies * weights + assert_sample_mean(weighted_energies, exp_mean) + assert np.any(weights != 1.0) + + +@pytest.mark.flaky(reruns=1) +def test_powerlaw(run_in_tmpdir, model): + """Test PowerLaw distribution sampling via C++ routines.""" + a, b, n = 1.0, 20.0, 2.0 + + # Determine mean of distribution + exp_mean = (n+1)*(b**(n+2) - a**(n+2))/((n+2)*(b**(n+1) - a**(n+1))) + + # Create source with powerlaw energy distribution + model.settings.source[0].energy = energy_dist = openmc.stats.PowerLaw(a, b, n) + + # Sample using C++ routines and extract energies + n_samples = 10_000 + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + + # Check unbiased mean + assert_sample_mean(energies, exp_mean) + + # Sample from biased distribution + energy_dist.bias = openmc.stats.Uniform(a, b) + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + weights = np.array([p.wgt for p in particles]) + + # Check biased weighted mean + weighted_energies = energies * weights + assert_sample_mean(weighted_energies, exp_mean) + assert np.any(weights != 1.0) + + +@pytest.mark.flaky(reruns=1) +def test_maxwell(run_in_tmpdir, model): + """Test Maxwell distribution sampling via C++ routines.""" + theta = 1.2895e6 + exp_mean = 3/2 * theta + + # Create source with Maxwell energy distribution + model.settings.source[0].energy = energy_dist = openmc.stats.Maxwell(theta) + + # Sample using C++ routines and extract energies + n_samples = 10_000 + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + + # Check unbiased mean + assert_sample_mean(energies, exp_mean) + + # Sample from biased distribution + energy_dist.bias = openmc.stats.Maxwell(theta * 1.1) + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + weights = np.array([p.wgt for p in particles]) + + # Check biased weighted mean + weighted_energies = energies * weights + assert_sample_mean(weighted_energies, exp_mean) + assert np.any(weights != 1.0) + + +@pytest.mark.flaky(reruns=1) +def test_watt(run_in_tmpdir, model): + """Test Watt distribution sampling via C++ routines.""" + a, b = 0.965e6, 2.29e-6 + exp_mean = 3/2 * a + a**2 * b / 4 + + # Create source with Watt energy distribution + model.settings.source[0].energy = energy_dist = openmc.stats.Watt(a, b) + + # Sample using C++ routines and extract energies + n_samples = 10_000 + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + + # Check unbiased mean + assert_sample_mean(energies, exp_mean) + + # Sample from biased distribution + energy_dist.bias = openmc.stats.Watt(a*1.05, b) + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + weights = np.array([p.wgt for p in particles]) + + # Check biased weighted mean + weighted_energies = energies * weights + assert_sample_mean(weighted_energies, exp_mean) + assert np.any(weights != 1.0) + + +@pytest.mark.flaky(reruns=1) +def test_tabular(run_in_tmpdir, model): + """Test Tabular distribution sampling via C++ routines.""" + # Test linear-linear sampling + x = np.array([0.0, 5.0, 7.0, 10.0]) + p = np.array([10.0, 20.0, 5.0, 6.0]) + + # Create tabular distribution and normalize to get expected mean + model.settings.source[0].energy = energy_dist = openmc.stats.Tabular(x, p, 'linear-linear') + energy_dist.normalize() + exp_mean = energy_dist.mean() + + # Sample using C++ routines and extract energies + n_samples = 10_000 + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + + # Check unbiased mean + assert_sample_mean(energies, exp_mean) + + # Sample from biased distribution + energy_dist.bias = openmc.stats.Uniform(x[0], x[-1]) + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + weights = np.array([p.wgt for p in particles]) + + # Check biased weighted mean + weighted_energies = energies * weights + assert_sample_mean(weighted_energies, exp_mean) + assert np.any(weights != 1.0) + + +@pytest.mark.flaky(reruns=1) +def test_mixture(run_in_tmpdir, model): + """Test Mixture distribution sampling via C++ routines.""" + d1 = openmc.stats.Uniform(0, 5) + d2 = openmc.stats.Uniform(3, 7) + p = [0.5, 0.5] + + # Create mixture energy distribution + model.settings.source[0].energy = energy_dist = openmc.stats.Mixture(p, [d1, d2]) + exp_mean = (2.5 + 5.0) / 2 + + # Sample using C++ routines and extract energies + n_samples = 10_000 + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + + # Check unbiased mean + assert_sample_mean(energies, exp_mean) + + # Sample using biased sub-distribution + energy_dist.distribution[0].bias = openmc.stats.PowerLaw(0, 5, 2) + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + weights = np.array([p.wgt for p in particles]) + + # Check biased weighted mean + weighted_energies = energies * weights + assert_sample_mean(weighted_energies, exp_mean) + assert np.any(weights != 1.0) + + +@pytest.mark.flaky(reruns=1) +def test_normal(run_in_tmpdir, model): + """Test Normal distribution sampling via C++ routines.""" + mean_val = 25.0 + std_dev = 2.0 + + # Create source with normal energy distribution + model.settings.source[0].energy = energy_dist = openmc.stats.Normal(mean_val, std_dev) + + # Sample using C++ routines and extract energies + n_samples = 10_000 + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + + # Check unbiased mean + assert_sample_mean(energies, mean_val) + + # Sample from biased distribution + energy_dist.bias = openmc.stats.Normal(mean_val * 1.1, std_dev) + particles = model.sample_external_source(n_samples) + energies = np.array([p.E for p in particles]) + weights = np.array([p.wgt for p in particles]) + + # Check biased weighted mean + weighted_energies = energies * weights + assert_sample_mean(weighted_energies, mean_val) + assert np.any(weights != 1.0) diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index 998d4b984..e92e9e135 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -6,14 +6,7 @@ import openmc import openmc.stats from scipy.integrate import trapezoid - -def assert_sample_mean(samples, expected_mean): - # Calculate sample standard deviation - std_dev = samples.std() / np.sqrt(samples.size - 1) - - # Means should agree within 4 sigma 99.993% of the time. Note that this is - # expected to fail about 1 out of 16,000 times - assert np.abs(expected_mean - samples.mean()) < 4*std_dev +from tests.unit_tests import assert_sample_mean @pytest.mark.flaky(reruns=1) @@ -47,8 +40,19 @@ def test_discrete(): # sample discrete distribution and check that the mean of the samples is # within 4 std. dev. of the expected mean n_samples = 1_000_000 - samples = d3.sample(n_samples) + samples, weights = d3.sample(n_samples) assert_sample_mean(samples, exp_mean) + assert np.all(weights == 1.0) + + # Test biased distribution + d3.bias = np.array([0.2, 0.1, 0.7]) + bias_elem = d3.to_xml_element('distribution') + d4 = openmc.stats.Univariate.from_xml_element(bias_elem) + np.testing.assert_array_equal(d4.bias, [0.2, 0.1, 0.7]) + samples, weights = d4.sample(n_samples) + weighted_sample = samples * weights + assert_sample_mean(weighted_sample, exp_mean) + assert np.all(weights != 1.0) def test_delta_function(): @@ -83,6 +87,28 @@ def test_merge_discrete(): assert triple.integral() == pytest.approx(6.0) +def test_merge_discrete_with_bias(): + # Two discrete distributions with different biases + d1 = openmc.stats.Discrete([1.0, 2.0], [0.5, 0.5]) + d2 = openmc.stats.Discrete([2.0, 3.0], [0.3, 0.7], bias=[0.1, 0.9]) + + merged = openmc.stats.Discrete.merge([d1, d2], [0.6, 0.4]) + exp_mean = 0.6 * d1.mean() + 0.4 * d2.mean() + + # Verify merged distribution has correct x values + assert set(merged.x) == {1.0, 2.0, 3.0} + + # Bias should not be changed in original distributions + assert d1.bias is None + assert np.all(d2.bias == [0.1, 0.9]) + + # Sample and verify bias is applied correctly + samples, weights = merged.sample(10_000) + + # Verify weighted mean matches expected unbiased mean + assert_sample_mean(samples*weights, exp_mean) + + def test_clip_discrete(): # Create discrete distribution with two points that are not important, one # because the x value is very small, and one because the p value is very @@ -125,8 +151,19 @@ def test_uniform(): # std. dev. of the expected mean exp_mean = 0.5 * (a + b) n_samples = 1_000_000 - samples = d.sample(n_samples) + samples, weights = d.sample(n_samples) assert_sample_mean(samples, exp_mean) + assert np.all(weights == 1.0) + + # Test biased distribution + d.bias = openmc.stats.PowerLaw(a, b, 2) + bias_elem = d.to_xml_element('distribution') + d2 = openmc.stats.Univariate.from_xml_element(bias_elem) + assert isinstance (d2.bias, openmc.stats.PowerLaw) + samples, weights = d2.sample(n_samples) + weighted_sample = samples * weights + assert_sample_mean(weighted_sample, exp_mean) + assert np.all(weights != 1.0) @pytest.mark.flaky(reruns=1) @@ -147,8 +184,19 @@ def test_powerlaw(): # sample power law distribution and check that the mean of the samples is # within 4 std. dev. of the expected mean n_samples = 1_000_000 - samples = d.sample(n_samples) + samples, weights = d.sample(n_samples) assert_sample_mean(samples, exp_mean) + assert np.all(weights == 1.0) + + # Test biased distribution + d.bias = openmc.stats.Uniform(a, b) + bias_elem = d.to_xml_element('distribution') + d2 = openmc.stats.Univariate.from_xml_element(bias_elem) + assert isinstance (d2.bias, openmc.stats.Uniform) + samples, weights = d2.sample(n_samples) + weighted_sample = samples * weights + assert_sample_mean(weighted_sample, exp_mean) + assert np.all(weights != 1.0) @pytest.mark.flaky(reruns=1) @@ -166,13 +214,25 @@ def test_maxwell(): # sample maxwell distribution and check that the mean of the samples is # within 4 std. dev. of the expected mean n_samples = 1_000_000 - samples = d.sample(n_samples) + samples, weights = d.sample(n_samples) assert_sample_mean(samples, exp_mean) + assert np.all(weights == 1.0) # A second sample starting from a different seed - samples_2 = d.sample(n_samples) + samples_2, weights_2 = d.sample(n_samples) assert_sample_mean(samples_2, exp_mean) assert samples_2.mean() != samples.mean() + assert np.all(weights_2 == 1) + + # Test biased distribution + d.bias = openmc.stats.Maxwell((theta * 1.1)) + bias_elem = d.to_xml_element('distribution') + d2 = openmc.stats.Univariate.from_xml_element(bias_elem) + assert isinstance (d2.bias, openmc.stats.Maxwell) + samples, weights = d2.sample(n_samples) + weighted_sample = samples * weights + assert_sample_mean(weighted_sample, exp_mean) + assert np.all(weights != 1.0) @pytest.mark.flaky(reruns=1) @@ -195,8 +255,19 @@ def test_watt(): # sample Watt distribution and check that the mean of the samples is within # 4 std. dev. of the expected mean n_samples = 1_000_000 - samples = d.sample(n_samples) + samples, weights = d.sample(n_samples) assert_sample_mean(samples, exp_mean) + assert np.all(weights == 1.0) + + # Test biased distribution with 5 percent higher T_e + d.bias = openmc.stats.Watt(a*1.05, b) + bias_elem = d.to_xml_element('distribution') + d2 = openmc.stats.Univariate.from_xml_element(bias_elem) + assert isinstance (d2.bias, openmc.stats.Watt) + samples, weights = d2.sample(n_samples) + weighted_sample = samples * weights + assert_sample_mean(weighted_sample, exp_mean) + assert np.all(weights != 1.0) @pytest.mark.flaky(reruns=1) @@ -206,8 +277,9 @@ def test_tabular(): p = np.array([10.0, 20.0, 5.0, 6.0]) d = openmc.stats.Tabular(x, p, 'linear-linear') n_samples = 100_000 - samples = d.sample(n_samples) + samples, weights = d.sample(n_samples) assert_sample_mean(samples, d.mean()) + assert np.all(weights == 1.0) # test linear-linear normalization d.normalize() @@ -215,8 +287,9 @@ def test_tabular(): # test histogram sampling d = openmc.stats.Tabular(x, p, interpolation='histogram') - samples = d.sample(n_samples) + samples, weights = d.sample(n_samples) assert_sample_mean(samples, d.mean()) + assert np.all(weights == 1.0) d.normalize() assert d.integral() == pytest.approx(1.0) @@ -226,7 +299,7 @@ def test_tabular(): d = openmc.stats.Tabular(x, p[:-1], interpolation='histogram') d.cdf() d.mean() - assert_sample_mean(d.sample(n_samples), d.mean()) + assert_sample_mean(d.sample(n_samples)[0], d.mean()) # passing a shorter probability set should raise an error for linear-linear with pytest.raises(ValueError): @@ -238,6 +311,16 @@ def test_tabular(): d = openmc.stats.Tabular(x, p, interpolation='linear-linear') d.cdf() + # Test biased distribution + d.bias = openmc.stats.Uniform(x[0], x[-1]) + bias_elem = d.to_xml_element('distribution') + d2 = openmc.stats.Univariate.from_xml_element(bias_elem) + assert isinstance (d2.bias, openmc.stats.Uniform) + samples, weights = d2.sample(n_samples) + weighted_sample = samples * weights + assert_sample_mean(weighted_sample, d2.mean()) + assert np.all(weights != 1.0) + def test_tabular_from_xml(): x = np.array([0.0, 5.0, 7.0, 10.0]) @@ -288,8 +371,9 @@ def test_mixture(): # Sample and make sure sample mean is close to expected mean n_samples = 1_000_000 - samples = mix.sample(n_samples) + samples, weights = mix.sample(n_samples) assert_sample_mean(samples, (2.5 + 5.0)/2) + assert np.all(weights == 1.0) elem = mix.to_xml_element('distribution') @@ -298,6 +382,26 @@ def test_mixture(): assert d.distribution == [d1, d2] assert len(d) == 4 + # Test biased sub-distribution + d.distribution[0].bias = openmc.stats.PowerLaw(0, 5, 2) + bias_elem = d.to_xml_element('distribution') + d3 = openmc.stats.Univariate.from_xml_element(bias_elem) + assert isinstance (d3.distribution[0].bias, openmc.stats.PowerLaw) + samples, weights = d3.sample(n_samples) + weighted_sample = samples * weights + assert_sample_mean(weighted_sample, (2.5 + 5.0)/2) + + # Test biased meta-probability + d.distribution[0].bias = None + d.bias = [0.25, 0.75] + bias_elem_2 = d.to_xml_element('distribution') + d4 = openmc.stats.Univariate.from_xml_element(bias_elem_2) + assert isinstance (d4.bias, np.ndarray) + samples, weights = d4.sample(n_samples) + weighted_sample = samples * weights + assert_sample_mean(weighted_sample, (2.5 + 5.0)/2) + assert np.all(weights != 1.0) + def test_mixture_clip(): # Create mixture distribution containing a discrete distribution with two @@ -330,6 +434,13 @@ def test_mixture_clip(): with pytest.warns(UserWarning): mix_clip = mix.clip(1e-6) + # Make sure warning is raised if a biased Discrete is clipped + d3 = openmc.stats.Discrete([1.0, 1.001], [1.0, 0.7e-8]) + d3.bias = [0.9, 0.1] + mix = openmc.stats.Mixture([1.0, 1.0], [d3, d2]) + with pytest.raises(RuntimeError): + mix_clip = mix.clip(1e-6) + def test_polar_azimuthal(): # default polar-azimuthal should be uniform in mu and phi @@ -365,12 +476,17 @@ def test_polar_azimuthal(): def test_isotropic(): d = openmc.stats.Isotropic() + mu = openmc.stats.Uniform(-1.0, 1.0) + phi = openmc.stats.PowerLaw(0., 2*np.pi, 2) + d2 = openmc.stats.PolarAzimuthal(mu, phi) + d.bias = d2 elem = d.to_xml_element() assert elem.tag == 'angle' assert elem.attrib['type'] == 'isotropic' d = openmc.stats.Isotropic.from_xml_element(elem) assert isinstance(d, openmc.stats.Isotropic) + assert isinstance(d.bias, openmc.stats.PolarAzimuthal) def test_monodirectional(): @@ -387,6 +503,7 @@ def test_cartesian(): x = openmc.stats.Uniform(-10., 10.) y = openmc.stats.Uniform(-10., 10.) z = openmc.stats.Uniform(0., 20.) + z.bias = openmc.stats.PowerLaw(0., 20., 3) d = openmc.stats.CartesianIndependent(x, y, z) elem = d.to_xml_element() @@ -402,6 +519,7 @@ def test_cartesian(): d = openmc.stats.Spatial.from_xml_element(elem) assert isinstance(d, openmc.stats.CartesianIndependent) + assert isinstance (d.z.bias, openmc.stats.PowerLaw) def test_box(): @@ -448,8 +566,19 @@ def test_normal(): # sample normal distribution n_samples = 100_000 - samples = d.sample(n_samples) + samples, weights = d.sample(n_samples) assert_sample_mean(samples, mean) + assert np.all(weights == 1.0) + + # Test biased distribution + d.bias = openmc.stats.Normal(10.0, 4.0) + bias_elem = d.to_xml_element('distribution') + d2 = openmc.stats.Univariate.from_xml_element(bias_elem) + assert isinstance (d2.bias, openmc.stats.Normal) + samples, weights = d2.sample(n_samples) + weighted_sample = samples * weights + assert_sample_mean(weighted_sample, mean) + assert np.all(weights != 1.0) @pytest.mark.flaky(reruns=1) @@ -468,8 +597,9 @@ def test_muir(): # sample muir distribution n_samples = 100_000 - samples = d.sample(n_samples) + samples, weights = d.sample(n_samples) assert_sample_mean(samples, mean) + assert np.all(weights == 1.0) @pytest.mark.flaky(reruns=1) @@ -514,8 +644,27 @@ def test_combine_distributions(): # Sample the combined distribution and make sure the sample mean is within # uncertainty of the expected value - samples = combined.sample(10_000) + samples, weights = combined.sample(10_000) assert_sample_mean(samples, 0.25) + assert np.all(weights == 1.0) + + # If biased/unbiased Discrete distributions are combined, unbiased probability + # should be conserved and points from both original distributions should be + # assigned bias probabilities. + x1 = [0.0, 1.0, 10.0] + p1 = [0.3, 0.2, 0.5] + b1 = [0.2, 0.5, 0.3] + d1 = openmc.stats.Discrete(x1, p1, b1) + x2 = [0.5, 1.0, 5.0] + p2 = [0.4, 0.5, 0.1] + d2 = openmc.stats.Discrete(x2, p2) + combined = openmc.stats.combine_distributions([d1, d2, t1], [0.25, 0.25, 0.5]) + + p3 = [0.075, 0.1, 0.175, 0.025, 0.125] + b3 = [0.05, 0.1, 0.25, 0.025, 0.075] + assert all(combined.distribution[-1].p == p3) + assert all(combined.distribution[-1].bias == b3) + def test_reference_vwu_projection(): """When a non-orthogonal vector is provided, the setter should project out From 84a413b130d97a6bc6f3770fc7374617f701cede Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 13 Jan 2026 21:34:07 +0100 Subject: [PATCH 200/373] Speed up reaction rate lookup for FluxCollapseHelper (#3724) --- openmc/deplete/helpers.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/openmc/deplete/helpers.py b/openmc/deplete/helpers.py index f24b89868..14780d61a 100644 --- a/openmc/deplete/helpers.py +++ b/openmc/deplete/helpers.py @@ -379,17 +379,17 @@ class FluxCollapseHelper(ReactionRateHelper): nuclides_direct = self._rate_tally.nuclides shape = (len(nuclides_direct), len(self._reactions_direct)) rx_rates = self.rate_tally_means[mat_index].reshape(shape) + direct_rx_index = {score: i for i, score in enumerate(self._reactions_direct)} + direct_nuc_index = {nuc: i for i, nuc in enumerate(nuclides_direct)} mat = self._materials[mat_index] for name, i_nuc in zip(self.nuclides, nuc_index): for mt, score, i_rx in zip(self._mts, self._scores, react_index): if score in self._reactions_direct and name in nuclides_direct: - # Determine index in rx_rates - i_rx_direct = self._reactions_direct.index(score) - i_nuc_direct = nuclides_direct.index(name) - # Get reaction rate from tally + i_rx_direct = direct_rx_index[score] + i_nuc_direct = direct_nuc_index[name] self._results_cache[i_nuc, i_rx] = rx_rates[i_nuc_direct, i_rx_direct] else: # Use flux to collapse reaction rate (per N) From 65e19c1d538bdf33471a50cdfe928b70cc2d1c3e Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Tue, 13 Jan 2026 23:31:01 +0200 Subject: [PATCH 201/373] Fix settings io_format documentation. (#3718) Co-authored-by: Paul Romano --- docs/source/io_formats/settings.rst | 66 ++++++++++++++++++++++++++++- 1 file changed, 65 insertions(+), 1 deletion(-) diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index b986a526a..8fc26ae07 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -277,6 +277,15 @@ ignored for all run modes other than "eigenvalue". *Default*: 1 +------------------------------ +```` Element +------------------------------ + +The ```` element indicates the number of generations to +consider for the Iterated Fission Probability method. + + *Default*: 10 + ---------------------- ```` Element ---------------------- @@ -402,7 +411,25 @@ then, OpenMC will only use up to the :math:`P_1` data. ```` Element -------------------------------- -The ```` element indicates the number of times a particle can split during a history. +The ```` element indicates the number of times a particle +can split during a history. + + *Default*: 1000 + +----------------------------- +```` Element +----------------------------- + +The ```` element indicates the maximum secondary bank size. + + *Default*: 10000 + +------------------------ +```` Element +------------------------ + +The ```` element indicates the maximum number of tracks written to a +track file (per MPI process). *Default*: 1000 @@ -1378,6 +1405,15 @@ has the following attributes/sub-elements: for fixed source and small criticality calculations, but is very optimistic for highly coupled full-core reactor problems. +------------------------------------- +```` Element +------------------------------------- + +The ```` element indicates whether to sample among +multiple sources uniformly, applying their strengths as weights to sampled +particles. + + *Default*: False ------------------------ ```` Element @@ -1390,6 +1426,16 @@ Agency Monte Carlo Performance Benchmark Problem," Proceedings of *Physor 2012*, Knoxville, TN (2012). The mesh should cover all possible fissionable materials in the problem and is specified using a :ref:`mesh_element`. +------------------------------- +```` Element +------------------------------- + +The ```` element indicates whether to produce decay photons +from neutron reactions instead of prompt photons. This is used in conjunction +with the direct 1-step method for shutdown dose rate calculations. + + *Default*: False + .. _verbosity: ----------------------- @@ -1620,3 +1666,21 @@ following sub-elements/attributes: The ``weight_windows_file`` element has no attributes and contains the path to a weight windows HDF5 file to load during simulation initialization. + +------------------------------- +```` Element +------------------------------- + + The ``weight_windows_on`` element indicates whether weight windows are + enabled. + + *Default*: False + +---------------------------------- +```` Element +---------------------------------- + + The ``write_initial_source`` element indicates whether to write the initial + source distribution to file. + + *Default*: False From 7106958e001963724110610aa263866220369d52 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 14 Jan 2026 01:25:33 +0200 Subject: [PATCH 202/373] Simplify IFP message passing (#3719) Co-authored-by: Paul Romano --- include/openmc/ifp.h | 67 +++++++++++++++++++------- include/openmc/message_passing.h | 13 +++++ src/eigenvalue.cpp | 25 +++++++--- src/ifp.cpp | 81 -------------------------------- src/message_passing.cpp | 8 ++++ 5 files changed, 90 insertions(+), 104 deletions(-) diff --git a/include/openmc/ifp.h b/include/openmc/ifp.h index 01904d13c..2b751d66f 100644 --- a/include/openmc/ifp.h +++ b/include/openmc/ifp.h @@ -6,6 +6,8 @@ #include "openmc/particle_data.h" #include "openmc/settings.h" +#include // for copy + namespace openmc { //! Check the value of the IFP parameter for beta effective or both. @@ -113,14 +115,25 @@ void broadcast_ifp_n_generation(int& n_generation, //! \param[in] n_generation Number of generations //! \param[in] neighbor Index of the neighboring processor //! \param[in] requests MPI requests -//! \param[in] delayed_groups List of delayed group numbers lists -//! \param[out] send_delayed_groups Delayed group numbers buffer -//! \param[in] lifetimes List of lifetimes lists -//! \param[out] send_lifetimes Lifetimes buffer +//! \param[in] data List of data lists +//! \param[out] send_data data buffer +template void send_ifp_info(int64_t idx, int64_t n, int n_generation, int neighbor, - vector& requests, const vector>& delayed_groups, - vector& send_delayed_groups, const vector>& lifetimes, - vector& send_lifetimes); + vector& requests, const vector>& data, + vector& send_data) +{ + // Copy data in buffer + for (int i = idx; i < idx + n; i++) { + std::copy( + data[i].begin(), data[i].end(), send_data.begin() + i * n_generation); + } + + // Send data + requests.emplace_back(); + MPI_Datatype datatype = mpi::MPITypeMap::mpi_type; + MPI_Isend(&send_data[n_generation * idx], n_generation * static_cast(n), + datatype, neighbor, mpi::rank, mpi::intracomm, &requests.back()); +} //! Receive IFP data using MPI. //! @@ -129,12 +142,22 @@ void send_ifp_info(int64_t idx, int64_t n, int n_generation, int neighbor, //! \param[in] n_generation Number of generations //! \param[in] neighbor Index of the neighboring processor //! \param[in] requests MPI requests -//! \param[in] delayed_groups List of delayed group numbers -//! \param[in] lifetimes List of lifetimes +//! \param[in] data data buffer //! \param[out] deserialization Information to deserialize the received data +template void receive_ifp_data(int64_t idx, int64_t n, int n_generation, int neighbor, - vector& requests, vector& delayed_groups, - vector& lifetimes, vector& deserialization); + vector& requests, vector& data, + vector& deserialization) +{ + requests.emplace_back(); + MPI_Datatype datatype = mpi::MPITypeMap::mpi_type; + MPI_Irecv(&data[n_generation * idx], n_generation * static_cast(n), + datatype, neighbor, neighbor, mpi::intracomm, &requests.back()); + + // Deserialization info to reconstruct data later + DeserializationInfo info = {idx, n}; + deserialization.push_back(info); +} //! Copy partial IFP data from local lists to source banks. //! @@ -151,12 +174,24 @@ void copy_partial_ifp_data_to_source_banks(int64_t idx, int n, int64_t i_bank, //! the IFP source banks. //! //! \param[in] n_generation Number of generations +//! \param[in] data data to deserialize +//! \param[in] bank bank to store data //! \param[out] deserialization Information to deserialize the received data -//! \param[in] delayed_groups List of delayed group numbers -//! \param[in] lifetimes List of lifetimes -void deserialize_ifp_info(int n_generation, - const vector& deserialization, - const vector& delayed_groups, const vector& lifetimes); +template +void deserialize_ifp_info(int n_generation, const vector& data, + vector>& bank, const vector& deserialization) +{ + for (auto info : deserialization) { + int64_t index_local = info.index_local; + int64_t n = info.n; + + for (int i = index_local; i < index_local + n; i++) { + vector data_received( + data.begin() + n_generation * i, data.begin() + n_generation * (i + 1)); + bank[i] = data_received; + } + } +} #endif diff --git a/include/openmc/message_passing.h b/include/openmc/message_passing.h index ce993776b..03e236338 100644 --- a/include/openmc/message_passing.h +++ b/include/openmc/message_passing.h @@ -22,6 +22,19 @@ extern MPI_Datatype collision_track_site; extern MPI_Comm intracomm; #endif +//============================================================================== +// Template struct used to map types to MPI datatypes +// By having a single static data member, the template can +// be specialized for each type we know of. The specializations appear in the +// .cpp file since they are definitions. +//============================================================================== +#ifdef OPENMC_MPI +template +struct MPITypeMap { + static const MPI_Datatype mpi_type; +}; +#endif + // Calculates global indices of the bank particles // across all ranks using a parallel scan. This is used to write // the surface source file in parallel runs. It will probably diff --git a/src/eigenvalue.cpp b/src/eigenvalue.cpp index 8412cbd3b..2fb9dabf1 100644 --- a/src/eigenvalue.cpp +++ b/src/eigenvalue.cpp @@ -248,9 +248,12 @@ void synchronize_bank() if (settings::ifp_on) { // Send IFP data - send_ifp_info(index_local, n, ifp_n_generation, neighbor, requests, - temp_delayed_groups, send_delayed_groups, temp_lifetimes, - send_lifetimes); + if (is_beta_effective_or_both()) + send_ifp_info(index_local, n, ifp_n_generation, neighbor, requests, + temp_delayed_groups, send_delayed_groups); + if (is_generation_time_or_both()) + send_ifp_info(index_local, n, ifp_n_generation, neighbor, requests, + temp_lifetimes, send_lifetimes); } } @@ -316,8 +319,12 @@ void synchronize_bank() if (settings::ifp_on) { // Receive IFP data - receive_ifp_data(index_local, n, ifp_n_generation, neighbor, requests, - recv_delayed_groups, recv_lifetimes, deserialization_info); + if (is_beta_effective_or_both()) + receive_ifp_data(index_local, n, ifp_n_generation, neighbor, requests, + recv_delayed_groups, deserialization_info); + if (is_generation_time_or_both()) + receive_ifp_data(index_local, n, ifp_n_generation, neighbor, requests, + recv_lifetimes, deserialization_info); } } else { @@ -348,8 +355,12 @@ void synchronize_bank() MPI_Waitall(n_request, requests.data(), MPI_STATUSES_IGNORE); if (settings::ifp_on) { - deserialize_ifp_info(ifp_n_generation, deserialization_info, - recv_delayed_groups, recv_lifetimes); + if (is_beta_effective_or_both()) + deserialize_ifp_info(ifp_n_generation, recv_delayed_groups, + simulation::ifp_source_delayed_group_bank, deserialization_info); + if (is_generation_time_or_both()) + deserialize_ifp_info(ifp_n_generation, recv_lifetimes, + simulation::ifp_source_lifetime_bank, deserialization_info); } #else diff --git a/src/ifp.cpp b/src/ifp.cpp index cc4a76538..a5157440d 100644 --- a/src/ifp.cpp +++ b/src/ifp.cpp @@ -63,7 +63,6 @@ void copy_ifp_data_from_fission_banks( } #ifdef OPENMC_MPI - void broadcast_ifp_n_generation(int& n_generation, const vector>& delayed_groups, const vector>& lifetimes) @@ -78,61 +77,6 @@ void broadcast_ifp_n_generation(int& n_generation, MPI_Bcast(&n_generation, 1, MPI_INT, 0, mpi::intracomm); } -void send_ifp_info(int64_t idx, int64_t n, int n_generation, int neighbor, - vector& requests, const vector>& delayed_groups, - vector& send_delayed_groups, const vector>& lifetimes, - vector& send_lifetimes) -{ - // Copy data in send buffers - for (int i = idx; i < idx + n; i++) { - if (is_beta_effective_or_both()) { - std::copy(delayed_groups[i].begin(), delayed_groups[i].end(), - send_delayed_groups.begin() + i * n_generation); - } - if (is_generation_time_or_both()) { - std::copy(lifetimes[i].begin(), lifetimes[i].end(), - send_lifetimes.begin() + i * n_generation); - } - } - // Send delayed groups - if (is_beta_effective_or_both()) { - requests.emplace_back(); - MPI_Isend(&send_delayed_groups[n_generation * idx], - n_generation * static_cast(n), MPI_INT, neighbor, mpi::rank, - mpi::intracomm, &requests.back()); - } - // Send lifetimes - if (is_generation_time_or_both()) { - requests.emplace_back(); - MPI_Isend(&send_lifetimes[n_generation * idx], - n_generation * static_cast(n), MPI_DOUBLE, neighbor, mpi::rank, - mpi::intracomm, &requests.back()); - } -} - -void receive_ifp_data(int64_t idx, int64_t n, int n_generation, int neighbor, - vector& requests, vector& delayed_groups, - vector& lifetimes, vector& deserialization) -{ - // Receive delayed groups - if (is_beta_effective_or_both()) { - requests.emplace_back(); - MPI_Irecv(&delayed_groups[n_generation * idx], - n_generation * static_cast(n), MPI_INT, neighbor, neighbor, - mpi::intracomm, &requests.back()); - } - // Receive lifetimes - if (is_generation_time_or_both()) { - requests.emplace_back(); - MPI_Irecv(&lifetimes[n_generation * idx], - n_generation * static_cast(n), MPI_DOUBLE, neighbor, neighbor, - mpi::intracomm, &requests.back()); - } - // Deserialization info to reconstruct data later - DeserializationInfo info = {idx, n}; - deserialization.push_back(info); -} - void copy_partial_ifp_data_to_source_banks(int64_t idx, int n, int64_t i_bank, const vector>& delayed_groups, const vector>& lifetimes) @@ -146,31 +90,6 @@ void copy_partial_ifp_data_to_source_banks(int64_t idx, int n, int64_t i_bank, &simulation::ifp_source_lifetime_bank[i_bank]); } } - -void deserialize_ifp_info(int n_generation, - const vector& deserialization, - const vector& delayed_groups, const vector& lifetimes) -{ - for (auto info : deserialization) { - int64_t index_local = info.index_local; - int64_t n = info.n; - - for (int i = index_local; i < index_local + n; i++) { - if (is_beta_effective_or_both()) { - vector delayed_groups_received( - delayed_groups.begin() + n_generation * i, - delayed_groups.begin() + n_generation * (i + 1)); - simulation::ifp_source_delayed_group_bank[i] = delayed_groups_received; - } - if (is_generation_time_or_both()) { - vector lifetimes_received(lifetimes.begin() + n_generation * i, - lifetimes.begin() + n_generation * (i + 1)); - simulation::ifp_source_lifetime_bank[i] = lifetimes_received; - } - } - } -} - #endif void copy_complete_ifp_data_to_source_banks( diff --git a/src/message_passing.cpp b/src/message_passing.cpp index a160f6d73..cf6113ed6 100644 --- a/src/message_passing.cpp +++ b/src/message_passing.cpp @@ -39,6 +39,14 @@ vector calculate_parallel_index_vector(int64_t size) return result; } +#ifdef OPENMC_MPI +// Specializations of the MPITypeMap template struct +template<> +const MPI_Datatype MPITypeMap::mpi_type = MPI_INT; +template<> +const MPI_Datatype MPITypeMap::mpi_type = MPI_DOUBLE; +#endif + } // namespace mpi } // namespace openmc From 5bce5adabc42c9ebcfd3d5b9ef474b5eb9fc29aa Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Wed, 14 Jan 2026 12:02:17 -0600 Subject: [PATCH 203/373] Support cell densities in the random ray solver (#3720) --- include/openmc/material.h | 8 +- include/openmc/random_ray/source_region.h | 12 +- src/random_ray/flat_source_domain.cpp | 53 ++-- src/random_ray/linear_source_domain.cpp | 11 +- src/random_ray/random_ray.cpp | 6 +- src/random_ray/source_region.cpp | 12 +- .../random_ray_cell_density/__init__.py | 0 .../eigen/inputs_true.dat | 109 ++++++++ .../eigen/results_true.dat | 171 ++++++++++++ .../fs/inputs_true.dat | 244 ++++++++++++++++++ .../fs/results_true.dat | 9 + .../random_ray_cell_density/test.py | 43 +++ 12 files changed, 648 insertions(+), 30 deletions(-) create mode 100644 tests/regression_tests/random_ray_cell_density/__init__.py create mode 100644 tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_cell_density/eigen/results_true.dat create mode 100644 tests/regression_tests/random_ray_cell_density/fs/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_cell_density/fs/results_true.dat create mode 100644 tests/regression_tests/random_ray_cell_density/test.py diff --git a/include/openmc/material.h b/include/openmc/material.h index e36946c71..c10f25551 100644 --- a/include/openmc/material.h +++ b/include/openmc/material.h @@ -14,6 +14,7 @@ #include "openmc/memory.h" // for unique_ptr #include "openmc/ncrystal_interface.h" #include "openmc/particle.h" +#include "openmc/settings.h" #include "openmc/vector.h" namespace openmc { @@ -110,9 +111,12 @@ public: //! \return Density in [atom/b-cm] double density() const { return density_; } - //! Get density in [g/cm^3] + //! Get density in [g/cm^3]. //! \return Density in [g/cm^3] - double density_gpcc() const { return density_gpcc_; } + double density_gpcc() const + { + return settings::run_CE ? density_gpcc_ : density(); + } //! Get charge density in [e/b-cm] //! \return Charge density in [e/b-cm] diff --git a/include/openmc/random_ray/source_region.h b/include/openmc/random_ray/source_region.h index 0f5a747ff..c20d46abe 100644 --- a/include/openmc/random_ray/source_region.h +++ b/include/openmc/random_ray/source_region.h @@ -146,6 +146,7 @@ public: // Scalar fields int* material_; + double* density_mult_; int* is_small_; int* n_hits_; int* birthday_; @@ -195,6 +196,9 @@ public: int& material() { return *material_; } const int material() const { return *material_; } + double& density_mult() { return *density_mult_; } + const double density_mult() const { return *density_mult_; } + int& is_small() { return *is_small_; } const int is_small() const { return *is_small_; } @@ -316,7 +320,9 @@ public: //--------------------------------------- // Scalar fields - int material_ {0}; //!< Index in openmc::model::materials array + int material_ {0}; //!< Index in openmc::model::materials array + double density_mult_ {1.0}; //!< A density multiplier queried from the cell + //!< corresponding to the source region. OpenMPMutex lock_; double volume_ { 0.0}; //!< Volume (computed from the sum of ray crossing lengths) @@ -394,6 +400,9 @@ public: int& material(int64_t sr) { return material_[sr]; } const int material(int64_t sr) const { return material_[sr]; } + double& density_mult(int64_t sr) { return density_mult_[sr]; } + const double density_mult(int64_t sr) const { return density_mult_[sr]; } + int& is_small(int64_t sr) { return is_small_[sr]; } const int is_small(int64_t sr) const { return is_small_[sr]; } @@ -625,6 +634,7 @@ private: // SoA storage for scalar fields (one item per source region) vector material_; + vector density_mult_; vector is_small_; vector n_hits_; vector mesh_; diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index ec14795dd..2f5007fc9 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -109,18 +109,21 @@ void FlatSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) // Add scattering + fission source int material = srh.material(); + double density_mult = srh.density_mult(); if (material != MATERIAL_VOID) { double inverse_k_eff = 1.0 / k_eff_; for (int g_out = 0; g_out < negroups_; g_out++) { - double sigma_t = sigma_t_[material * negroups_ + g_out]; + double sigma_t = sigma_t_[material * negroups_ + g_out] * density_mult; double scatter_source = 0.0; double fission_source = 0.0; for (int g_in = 0; g_in < negroups_; g_in++) { double scalar_flux = srh.scalar_flux_old(g_in); - double sigma_s = - sigma_s_[material * negroups_ * negroups_ + g_out * negroups_ + g_in]; - double nu_sigma_f = nu_sigma_f_[material * negroups_ + g_in]; + double sigma_s = sigma_s_[material * negroups_ * negroups_ + + g_out * negroups_ + g_in] * + density_mult; + double nu_sigma_f = + nu_sigma_f_[material * negroups_ + g_in] * density_mult; double chi = chi_[material * negroups_ + g_out]; scatter_source += sigma_s * scalar_flux; @@ -198,7 +201,8 @@ void FlatSourceDomain::set_flux_to_flux_plus_source( source_regions_.volume_sq(sr); } } else { - double sigma_t = sigma_t_[source_regions_.material(sr) * negroups_ + g]; + double sigma_t = sigma_t_[source_regions_.material(sr) * negroups_ + g] * + source_regions_.density_mult(sr); source_regions_.scalar_flux_new(sr, g) /= (sigma_t * volume); source_regions_.scalar_flux_new(sr, g) += source_regions_.source(sr, g); } @@ -332,7 +336,8 @@ void FlatSourceDomain::compute_k_eff() double sr_fission_source_new = 0; for (int g = 0; g < negroups_; g++) { - double nu_sigma_f = nu_sigma_f_[material * negroups_ + g]; + double nu_sigma_f = nu_sigma_f_[material * negroups_ + g] * + source_regions_.density_mult(sr); sr_fission_source_old += nu_sigma_f * source_regions_.scalar_flux_old(sr, g); sr_fission_source_new += @@ -562,7 +567,8 @@ double FlatSourceDomain::compute_fixed_source_normalization_factor() const // to get the total source strength in the expected units. double sigma_t = 1.0; if (material != MATERIAL_VOID) { - sigma_t = sigma_t_[material * negroups_ + g]; + sigma_t = + sigma_t_[material * negroups_ + g] * source_regions_.density_mult(sr); } simulation_external_source_strength += source_regions_.external_source(sr, g) * sigma_t * volume; @@ -618,7 +624,9 @@ void FlatSourceDomain::random_ray_tally() // source strength. double volume = source_regions_.volume(sr) * simulation_volume_; - double material = source_regions_.material(sr); + int material = source_regions_.material(sr); + double density_mult = source_regions_.density_mult(sr); + for (int g = 0; g < negroups_; g++) { double flux = source_regions_.scalar_flux_new(sr, g) * source_normalization_factor; @@ -634,19 +642,22 @@ void FlatSourceDomain::random_ray_tally() case SCORE_TOTAL: if (material != MATERIAL_VOID) { - score = flux * volume * sigma_t_[material * negroups_ + g]; + score = + flux * volume * sigma_t_[material * negroups_ + g] * density_mult; } break; case SCORE_FISSION: if (material != MATERIAL_VOID) { - score = flux * volume * sigma_f_[material * negroups_ + g]; + score = + flux * volume * sigma_f_[material * negroups_ + g] * density_mult; } break; case SCORE_NU_FISSION: if (material != MATERIAL_VOID) { - score = flux * volume * nu_sigma_f_[material * negroups_ + g]; + score = flux * volume * nu_sigma_f_[material * negroups_ + g] * + density_mult; } break; @@ -913,7 +924,8 @@ void FlatSourceDomain::output_to_vtk() const for (int g = 0; g < negroups_; g++) { int64_t source_element = fsr * negroups_ + g; float flux = evaluate_flux_at_point(voxel_positions[i], fsr, g); - double sigma_f = sigma_f_[mat * negroups_ + g]; + double sigma_f = sigma_f_[mat * negroups_ + g] * + source_regions_.density_mult(fsr); total_fission += sigma_f * flux; } } @@ -934,7 +946,8 @@ void FlatSourceDomain::output_to_vtk() const // multiply it back to get the true external source. double sigma_t = 1.0; if (mat != MATERIAL_VOID) { - sigma_t = sigma_t_[mat * negroups_ + g]; + sigma_t = sigma_t_[mat * negroups_ + g] * + source_regions_.density_mult(fsr); } total_external += source_regions_.external_source(fsr, g) * sigma_t; } @@ -1244,7 +1257,8 @@ void FlatSourceDomain::set_adjoint_sources() continue; } for (int g = 0; g < negroups_; g++) { - double sigma_t = sigma_t_[material * negroups_ + g]; + double sigma_t = + sigma_t_[material * negroups_ + g] * source_regions_.density_mult(sr); source_regions_.external_source(sr, g) /= sigma_t; } } @@ -1495,6 +1509,8 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( handle.material() = material; + handle.density_mult() = cell.density_mult(gs.cell_instance()); + // Store the mesh index (if any) assigned to this source region handle.mesh() = mesh_idx; @@ -1523,7 +1539,8 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( // Divide external source term by sigma_t if (material != C_NONE) { for (int g = 0; g < negroups_; g++) { - double sigma_t = sigma_t_[material * negroups_ + g]; + double sigma_t = + sigma_t_[material * negroups_ + g] * handle.density_mult(); handle.external_source(g) /= sigma_t; } } @@ -1598,6 +1615,7 @@ void FlatSourceDomain::apply_transport_stabilization() #pragma omp parallel for for (int64_t sr = 0; sr < n_source_regions(); sr++) { int material = source_regions_.material(sr); + double density_mult = source_regions_.density_mult(sr); if (material == MATERIAL_VOID) { continue; } @@ -1605,9 +1623,10 @@ void FlatSourceDomain::apply_transport_stabilization() // Only apply stabilization if the diagonal (in-group) scattering XS is // negative double sigma_s = - sigma_s_[material * negroups_ * negroups_ + g * negroups_ + g]; + sigma_s_[material * negroups_ * negroups_ + g * negroups_ + g] * + density_mult; if (sigma_s < 0.0) { - double sigma_t = sigma_t_[material * negroups_ + g]; + double sigma_t = sigma_t_[material * negroups_ + g] * density_mult; double phi_new = source_regions_.scalar_flux_new(sr, g); double phi_old = source_regions_.scalar_flux_old(sr, g); diff --git a/src/random_ray/linear_source_domain.cpp b/src/random_ray/linear_source_domain.cpp index 47ffbb727..02f4c9e23 100644 --- a/src/random_ray/linear_source_domain.cpp +++ b/src/random_ray/linear_source_domain.cpp @@ -43,12 +43,13 @@ void LinearSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) // Add scattering + fission source int material = srh.material(); + double density_mult = srh.density_mult(); if (material != MATERIAL_VOID) { double inverse_k_eff = 1.0 / k_eff_; MomentMatrix invM = srh.mom_matrix().inverse(); for (int g_out = 0; g_out < negroups_; g_out++) { - double sigma_t = sigma_t_[material * negroups_ + g_out]; + double sigma_t = sigma_t_[material * negroups_ + g_out] * density_mult; double scatter_flat = 0.0f; double fission_flat = 0.0f; @@ -61,9 +62,11 @@ void LinearSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) MomentArray flux_linear = srh.flux_moments_old(g_in); // Handles for cross sections - double sigma_s = - sigma_s_[material * negroups_ * negroups_ + g_out * negroups_ + g_in]; - double nu_sigma_f = nu_sigma_f_[material * negroups_ + g_in]; + double sigma_s = sigma_s_[material * negroups_ * negroups_ + + g_out * negroups_ + g_in] * + density_mult; + double nu_sigma_f = + nu_sigma_f_[material * negroups_ + g_in] * density_mult; double chi = chi_[material * negroups_ + g_out]; // Compute source terms for flat and linear components of the flux diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index c19d136a4..1b61d8c20 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -435,7 +435,8 @@ void RandomRay::attenuate_flux_flat_source( // MOC incoming flux attenuation + source contribution/attenuation equation for (int g = 0; g < negroups_; g++) { - float sigma_t = domain_->sigma_t_[material * negroups_ + g]; + float sigma_t = + domain_->sigma_t_[material * negroups_ + g] * srh.density_mult(); float tau = sigma_t * distance; float exponential = cjosey_exponential(tau); // exponential = 1 - exp(-tau) float new_delta_psi = (angular_flux_[g] - srh.source(g)) * exponential; @@ -558,7 +559,8 @@ void RandomRay::attenuate_flux_linear_source( for (int g = 0; g < negroups_; g++) { // Compute tau, the optical thickness of the ray segment - float sigma_t = domain_->sigma_t_[material * negroups_ + g]; + float sigma_t = + domain_->sigma_t_[material * negroups_ + g] * srh.density_mult(); float tau = sigma_t * distance; // If tau is very small, set it to zero to avoid numerical issues. diff --git a/src/random_ray/source_region.cpp b/src/random_ray/source_region.cpp index 3b06f0ed0..15c65221a 100644 --- a/src/random_ray/source_region.cpp +++ b/src/random_ray/source_region.cpp @@ -11,10 +11,11 @@ namespace openmc { //============================================================================== SourceRegionHandle::SourceRegionHandle(SourceRegion& sr) : negroups_(sr.scalar_flux_old_.size()), material_(&sr.material_), - is_small_(&sr.is_small_), n_hits_(&sr.n_hits_), - is_linear_(sr.source_gradients_.size() > 0), lock_(&sr.lock_), - volume_(&sr.volume_), volume_t_(&sr.volume_t_), volume_sq_(&sr.volume_sq_), - volume_sq_t_(&sr.volume_sq_t_), volume_naive_(&sr.volume_naive_), + density_mult_(&sr.density_mult_), is_small_(&sr.is_small_), + n_hits_(&sr.n_hits_), is_linear_(sr.source_gradients_.size() > 0), + lock_(&sr.lock_), volume_(&sr.volume_), volume_t_(&sr.volume_t_), + volume_sq_(&sr.volume_sq_), volume_sq_t_(&sr.volume_sq_t_), + volume_naive_(&sr.volume_naive_), position_recorded_(&sr.position_recorded_), external_source_present_(&sr.external_source_present_), position_(&sr.position_), centroid_(&sr.centroid_), @@ -70,6 +71,7 @@ void SourceRegionContainer::push_back(const SourceRegion& sr) // Scalar fields material_.push_back(sr.material_); + density_mult_.push_back(sr.density_mult_); is_small_.push_back(sr.is_small_); n_hits_.push_back(sr.n_hits_); lock_.push_back(sr.lock_); @@ -123,6 +125,7 @@ void SourceRegionContainer::assign( // Clear existing data n_source_regions_ = 0; material_.clear(); + density_mult_.clear(); is_small_.clear(); n_hits_.clear(); lock_.clear(); @@ -180,6 +183,7 @@ SourceRegionHandle SourceRegionContainer::get_source_region_handle(int64_t sr) SourceRegionHandle handle; handle.negroups_ = negroups(); handle.material_ = &material(sr); + handle.density_mult_ = &density_mult(sr); handle.is_small_ = &is_small(sr); handle.n_hits_ = &n_hits(sr); handle.is_linear_ = is_linear(); diff --git a/tests/regression_tests/random_ray_cell_density/__init__.py b/tests/regression_tests/random_ray_cell_density/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat b/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat new file mode 100644 index 000000000..0dd354cf0 --- /dev/null +++ b/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat @@ -0,0 +1,109 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.126 0.126 + 10 10 + -0.63 -0.63 + +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 + + + 1.26 1.26 + 2 2 + -1.26 -1.26 + +2 2 +2 5 + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + multi-group + + 100.0 + 20.0 + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true + + + + + 2 2 + -1.26 -1.26 + 1.26 1.26 + + + 1 + + + 1e-05 0.0635 10.0 100.0 1000.0 500000.0 1000000.0 20000000.0 + + + 1 2 + flux fission nu-fission + analog + + + diff --git a/tests/regression_tests/random_ray_cell_density/eigen/results_true.dat b/tests/regression_tests/random_ray_cell_density/eigen/results_true.dat new file mode 100644 index 000000000..3e6ce4039 --- /dev/null +++ b/tests/regression_tests/random_ray_cell_density/eigen/results_true.dat @@ -0,0 +1,171 @@ +k-combined: 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+1,9 @@ +tally 1: +6.203077E-01 +7.706659E-02 +tally 2: +3.203448E-02 +2.058679E-04 +tally 3: +2.091970E-03 +8.765168E-07 diff --git a/tests/regression_tests/random_ray_cell_density/test.py b/tests/regression_tests/random_ray_cell_density/test.py new file mode 100644 index 000000000..cb6062cdc --- /dev/null +++ b/tests/regression_tests/random_ray_cell_density/test.py @@ -0,0 +1,43 @@ +import os + +import openmc +from openmc.examples import random_ray_lattice, random_ray_three_region_cube +from openmc.utility_funcs import change_directory +import pytest + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +@pytest.mark.parametrize("run_mode", ["eigen", "fs"]) +def test_random_ray_basic(run_mode): + with change_directory(run_mode): + if run_mode == "eigen": + openmc.reset_auto_ids() + model = random_ray_lattice() + # Double the densities of the lower-left fuel pin -> cell instances [0, 9). + for id, cell in model.geometry.get_all_cells().items(): + if cell.fill.name == "UO2 fuel": + cell.density = [((i < 8) + 1.0) for i in range(24)] + + # Gold file was generated with manually scaled fuel cross sections. + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() + else: + openmc.reset_auto_ids() + model = random_ray_three_region_cube() + # Increase the density in the source region. + for id, cell in model.geometry.get_all_cells().items(): + if cell.fill.name == "source": + cell.density = 1e3 + + # Gold file was generated with manually scaled source cross sections. + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() From 7861adf53b4728c6be7ce5583035f7e3c915af82 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Wed, 14 Jan 2026 14:29:24 -0500 Subject: [PATCH 204/373] Add git branching information to AGENTS.md (#3726) --- AGENTS.md | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/AGENTS.md b/AGENTS.md index 32e30213a..44962d1ad 100644 --- a/AGENTS.md +++ b/AGENTS.md @@ -31,6 +31,24 @@ C++17/Python codebase where: - **Depletion**: `openmc.deplete` implements burnup via operator-splitting with various integrators (Predictor, CECM, etc.) - **Nuclear Data**: `openmc.data` provides programmatic access to nuclear data files (ENDF, ACE, HDF5) +## Git Branching Workflow + +OpenMC uses a git flow branching model with two primary branches: + +- **`develop` branch**: The main development branch where all ongoing development takes place. This is the **primary branch against which pull requests are submitted and merged**. This branch is not guaranteed to be stable and may contain work-in-progress features. +- **`master` branch**: The stable release branch containing the latest stable release of OpenMC. This branch only receives merges from `develop` when the development team decides a release should occur. + +### Instructions for Code Review + +When analyzing code changes on a feature or bugfix branch (e.g., when a user asks "what do you think of these changes?"), **compare the branch changes against `develop`, not `master`**. Pull requests are submitted to merge into `develop`, so differences relative to `develop` represent the actual proposed changes. Comparing against `master` will include unrelated changes from other features that have already been merged to `develop`. + +### Workflow for contributors + +1. Create a feature/bugfix branch off `develop` +2. Make changes and commit to the feature branch +3. Open a pull request to merge the feature branch into `develop` +4. A committer reviews and merges the PR into `develop` + ## Critical Build & Test Workflows ### Build Dependencies From 179048b80139c0e846e2d020c8379dcea850fb02 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 15 Jan 2026 07:24:07 +0200 Subject: [PATCH 205/373] Skip tests on documentation-only changes (#3727) Co-authored-by: Paul Romano --- .github/workflows/ci.yml | 45 +++++++++++++++++++++++++++++++++++++--- 1 file changed, 42 insertions(+), 3 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 6fc130947..580d409c5 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -1,4 +1,4 @@ -name: CI +name: Tests and Coverage on: # allows us to run workflows manually @@ -21,7 +21,25 @@ env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} jobs: + filter-changes: + runs-on: ubuntu-latest + outputs: + source_changed: ${{ steps.filter.outputs.source_changed }} + steps: + - name: Check out the repository + uses: actions/checkout@v4 + - name: Examine changed files + id: filter + uses: dorny/paths-filter@668c092af3649c4b664c54e4b704aa46782f6f7c # latest master commit, not released yet + with: + filters: | + source_changed: + - '!docs/**' + - '!**/*.md' + predicate-quantifier: 'every' main: + needs: filter-changes + if: ${{ needs.filter-changes.outputs.source_changed == 'true' }} runs-on: ubuntu-22.04 strategy: matrix: @@ -205,12 +223,33 @@ jobs: flag-name: C++ and Python path-to-lcov: coverage.lcov - finish: - needs: main + coverage: + needs: [filter-changes, main] + if: ${{ always() }} runs-on: ubuntu-latest steps: - name: Coveralls Finished + if: ${{ needs.filter-changes.outputs.source_changed == 'true' }} uses: coverallsapp/github-action@v2 with: github-token: ${{ secrets.GITHUB_TOKEN }} parallel-finished: true + + ci-pass: + needs: [filter-changes, main, coverage] + name: Check CI status + if: ${{ always() }} + runs-on: ubuntu-latest + steps: + - name: Check CI status + run: | + if [[ "${{ needs.filter-changes.outputs.source_changed }}" == "false" ]]; then + echo "Documentation-only change - CI skipped successfully" + exit 0 + fi + if [[ "${{ needs.main.result }}" == "success" && "${{ needs.coverage.result }}" == "success" ]]; then + echo "CI passed" + exit 0 + fi + echo "CI failed" + exit 1 From 51ea89ccc8cff49b6e4166ee620728b880150796 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 15 Jan 2026 22:23:35 -0600 Subject: [PATCH 206/373] Implement depth-awareness when enforcing precedence between union/intersection operators (#3730) Co-authored-by: GuySten --- include/openmc/cell.h | 6 +- src/cell.cpp | 102 +++++++++++++++------------ tests/cpp_unit_tests/CMakeLists.txt | 1 + tests/cpp_unit_tests/test_region.cpp | 101 ++++++++++++++++++++++++++ 4 files changed, 161 insertions(+), 49 deletions(-) create mode 100644 tests/cpp_unit_tests/test_region.cpp diff --git a/include/openmc/cell.h b/include/openmc/cell.h index 9dfe2339a..26c34ebd4 100644 --- a/include/openmc/cell.h +++ b/include/openmc/cell.h @@ -123,11 +123,11 @@ private: //! BoundingBox if the particle is in a complex cell. BoundingBox bounding_box_complex(vector postfix) const; - //! Enfource precedence: Parenthases, Complement, Intersection, Union - void add_precedence(); + //! Enforce precedence between intersections and unions + void enforce_precedence(); //! Add parenthesis to enforce precedence - int64_t add_parentheses(int64_t start); + void add_parentheses(int64_t start); //! Remove complement operators from the expression void remove_complement_ops(); diff --git a/src/cell.cpp b/src/cell.cpp index aceed31ca..ebe28c3d2 100644 --- a/src/cell.cpp +++ b/src/cell.cpp @@ -660,7 +660,7 @@ Region::Region(std::string region_spec, int32_t cell_id) if (token == OP_UNION) { simple_ = false; // Ensure intersections have precedence over unions - add_precedence(); + enforce_precedence(); break; } } @@ -703,7 +703,7 @@ void Region::apply_demorgan( //! precedence than unions using parentheses. //============================================================================== -int64_t Region::add_parentheses(int64_t start) +void Region::add_parentheses(int64_t start) { int32_t start_token = expression_[start]; // Add left parenthesis and set new position to be after parenthesis @@ -712,14 +712,6 @@ int64_t Region::add_parentheses(int64_t start) } expression_.insert(expression_.begin() + start - 1, OP_LEFT_PAREN); - // Keep track of return iterator distance. If we don't encounter a left - // parenthesis, we return an iterator corresponding to wherever the right - // parenthesis is inserted. If a left parenthesis is encountered, an iterator - // corresponding to the left parenthesis is returned. Also note that we keep - // track of a *distance* instead of an iterator because the underlying memory - // allocation may change. - std::size_t return_it_dist = 0; - // Add right parenthesis // While the start iterator is within the bounds of infix while (start + 1 < expression_.size()) { @@ -733,7 +725,6 @@ int64_t Region::add_parentheses(int64_t start) // in the region, when the operator is an intersection then include the // operator and next surface if (expression_[start] == OP_LEFT_PAREN) { - return_it_dist = start; int depth = 1; do { start++; @@ -750,54 +741,73 @@ int64_t Region::add_parentheses(int64_t start) --start; } expression_.insert(expression_.begin() + start, OP_RIGHT_PAREN); - if (return_it_dist > 0) { - return return_it_dist; - } else { - return start - 1; - } + return; } } } - // If we get here a right parenthesis hasn't been placed, - // return iterator + // If we get here a right parenthesis hasn't been placed expression_.push_back(OP_RIGHT_PAREN); - if (return_it_dist > 0) { - return return_it_dist; - } else { - return start - 1; - } } +//============================================================================== +//! Add parentheses to enforce operator precedence in region expressions +//! +//! This function ensures that intersection operators have higher precedence +//! than union operators by adding parentheses where needed. For example: +//! "1 2 | 3" becomes "(1 2) | 3" +//! "1 | 2 3" becomes "1 | (2 3)" +//! +//! The algorithm uses stacks to track the current operator type and its +//! position at each parenthesis depth level. When it encounters a different +//! operator at the same depth, it adds parentheses to group the +//! higher-precedence operations. //============================================================================== -void Region::add_precedence() +void Region::enforce_precedence() { - int32_t current_op = 0; - std::size_t current_dist = 0; + // Stack tracking the operator type at each depth (0 = no operator seen yet) + vector op_stack = {0}; - for (int64_t i = 0; i < expression_.size(); i++) { + // Stack tracking where the operator sequence started at each depth + vector pos_stack = {0}; + + for (int64_t i = 0; i < expression_.size(); ++i) { int32_t token = expression_[i]; - if (token == OP_UNION || token == OP_INTERSECTION) { - if (current_op == 0) { - // Set the current operator if is hasn't been set - current_op = token; - current_dist = i; - } else if (token != current_op) { - // If the current operator doesn't match the token, add parenthesis to - // assert precedence - if (current_op == OP_INTERSECTION) { - i = add_parentheses(current_dist); - } else { - i = add_parentheses(i); - } - current_op = 0; - current_dist = 0; + if (token == OP_LEFT_PAREN) { + // Entering a new parenthesis level - push new tracking state + op_stack.push_back(0); + pos_stack.push_back(0); + continue; + } else if (token == OP_RIGHT_PAREN) { + // Exiting a parenthesis level - pop tracking state (keep at least one) + if (op_stack.size() > 1) { + op_stack.pop_back(); + pos_stack.pop_back(); + } + continue; + } + + if (token == OP_UNION || token == OP_INTERSECTION) { + if (op_stack.back() == 0) { + // First operator at this depth - record it and its position + op_stack.back() = token; + pos_stack.back() = i; + } else if (token != op_stack.back()) { + // Encountered a different operator at the same depth - need to add + // parentheses to enforce precedence. Intersection has higher + // precedence, so we parenthesize the intersection terms. + if (op_stack.back() == OP_INTERSECTION) { + add_parentheses(pos_stack.back()); + } else { + add_parentheses(i); + } + + // Restart the scan since we modified the expression + i = -1; // Will be incremented to 0 by the for loop + op_stack = {0}; + pos_stack = {0}; } - } else if (token > OP_COMPLEMENT) { - // If the token is a parenthesis reset the current operator - current_op = 0; - current_dist = 0; } } } diff --git a/tests/cpp_unit_tests/CMakeLists.txt b/tests/cpp_unit_tests/CMakeLists.txt index 5f87db9ea..20341b420 100644 --- a/tests/cpp_unit_tests/CMakeLists.txt +++ b/tests/cpp_unit_tests/CMakeLists.txt @@ -6,6 +6,7 @@ set(TEST_NAMES test_math test_mcpl_stat_sum test_mesh + test_region # Add additional unit test files here ) diff --git a/tests/cpp_unit_tests/test_region.cpp b/tests/cpp_unit_tests/test_region.cpp new file mode 100644 index 000000000..b3d9a1427 --- /dev/null +++ b/tests/cpp_unit_tests/test_region.cpp @@ -0,0 +1,101 @@ +#include + +#include "openmc/cell.h" +#include "openmc/surface.h" + +#include + +namespace { + +// Helper class to set up and tear down test surfaces +class SurfaceFixture { +public: + SurfaceFixture() + { + pugi::xml_document doc; + pugi::xml_node surf_node = doc.append_child("surface"); + surf_node.set_name("surface"); + surf_node.append_attribute("id") = "0"; + surf_node.append_attribute("type") = "x-plane"; + surf_node.append_attribute("coeffs") = "1"; + + for (int i = 1; i < 10; ++i) { + surf_node.attribute("id") = i; + openmc::model::surfaces.push_back( + std::make_unique(surf_node)); + openmc::model::surface_map[i] = i - 1; + } + } + + ~SurfaceFixture() + { + openmc::model::surfaces.clear(); + openmc::model::surface_map.clear(); + } +}; + +} // anonymous namespace + +TEST_CASE("Test region simplification") +{ + SurfaceFixture fixture; + + SECTION("Original bug case from issue #3685") + { + // Input: "-1 2 (-3 4) | (-5 6)" was being incorrectly interpreted + auto region = openmc::Region("(-1 2 (-3 4) | (-5 6))", 0); + REQUIRE(region.str() == " ( ( -1 2 ( -3 4 ) ) | ( -5 6 ) )"); + } + + SECTION("Simple union - no extra parentheses needed") + { + auto region = openmc::Region("1 | 2", 0); + REQUIRE(region.str() == " 1 | 2"); + } + + SECTION("Intersection then union") + { + // Intersection should have higher precedence, so (1 2) grouped + auto region = openmc::Region("1 2 | 3", 0); + REQUIRE(region.str() == " ( 1 2 ) | 3"); + } + + SECTION("Union then intersection") + { + // The (2 3) intersection should be grouped + auto region = openmc::Region("1 | 2 3", 0); + REQUIRE(region.str() == " 1 | ( 2 3 )"); + } + + SECTION("Nested parentheses preserved") + { + // These parentheses are meaningful and should be preserved + auto region = openmc::Region("(1 | 2) (3 | 4)", 0); + REQUIRE(region.str() == " ( 1 | 2 ) ( 3 | 4 )"); + } + + SECTION("Deep nesting") + { + auto region = openmc::Region("((1 2) | (3 4)) 5", 0); + REQUIRE(region.str() == " ( ( 1 2 ) | ( 3 4 ) ) 5"); + } + + SECTION("Multiple unions") + { + auto region = openmc::Region("1 | 2 | 3", 0); + REQUIRE(region.str() == " 1 | 2 | 3"); + } + + SECTION("Multiple intersections") + { + auto region = openmc::Region("1 2 3", 0); + // Simple cell - no operators in output + REQUIRE(region.str() == " 1 2 3"); + } + + SECTION("Complex mixed expression") + { + auto region = openmc::Region("1 2 | 3 4 | 5 6", 0); + REQUIRE(region.str() == " ( 1 2 ) | ( 3 4 ) | ( 5 6 )"); + } +} From 5847b0de23eaf152cb5078801ee13cad2d2cc015 Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Fri, 16 Jan 2026 22:01:37 -0600 Subject: [PATCH 207/373] Block restriction of libMesh unstructured mesh tallies (#3694) --- include/openmc/mesh.h | 23 ++++++++++----- src/mesh.cpp | 67 ++++++++++++++++++++++++++++++++++--------- 2 files changed, 70 insertions(+), 20 deletions(-) diff --git a/include/openmc/mesh.h b/include/openmc/mesh.h index 7ceb623da..2936d3ab1 100644 --- a/include/openmc/mesh.h +++ b/include/openmc/mesh.h @@ -4,6 +4,7 @@ #ifndef OPENMC_MESH_H #define OPENMC_MESH_H +#include #include #include "hdf5.h" @@ -969,7 +970,7 @@ public: Position sample_element(int32_t bin, uint64_t* seed) const override; - int get_bin(Position r) const override; + virtual int get_bin(Position r) const override; int n_bins() const override; @@ -1007,16 +1008,21 @@ public: protected: // Methods - //! Translate a bin value to an element reference virtual const libMesh::Elem& get_element_from_bin(int bin) const; //! Translate an element pointer to a bin index virtual int get_bin_from_element(const libMesh::Elem* elem) const; + // Data members libMesh::MeshBase* m_; //!< pointer to libMesh MeshBase instance, always set //!< during intialization + vector> + pl_; //!< per-thread point locators + libMesh::BoundingBox bbox_; //!< bounding box of the mesh + private: + // Methods void initialize() override; void set_mesh_pointer_from_filename(const std::string& filename); void build_eqn_sys(); @@ -1025,8 +1031,6 @@ private: unique_ptr unique_m_ = nullptr; //!< pointer to the libMesh MeshBase instance, only used if mesh is //!< created inside OpenMC - vector> - pl_; //!< per-thread point locators unique_ptr equation_systems_; //!< pointer to the libMesh EquationSystems //!< instance @@ -1035,7 +1039,6 @@ private: std::unordered_map variable_map_; //!< mapping of variable names (tally scores) to libMesh //!< variable numbers - libMesh::BoundingBox bbox_; //!< bounding box of the mesh libMesh::dof_id_type first_element_id_; //!< id of the first element in the mesh }; @@ -1043,8 +1046,9 @@ private: class AdaptiveLibMesh : public LibMesh { public: // Constructor - AdaptiveLibMesh( - libMesh::MeshBase& input_mesh, double length_multiplier = 1.0); + AdaptiveLibMesh(libMesh::MeshBase& input_mesh, double length_multiplier = 1.0, + const std::set& block_ids = + std::set()); // Overridden methods int n_bins() const override; @@ -1056,6 +1060,8 @@ public: void write(const std::string& filename) const override; + int get_bin(Position r) const override; + protected: // Overridden methods int get_bin_from_element(const libMesh::Elem* elem) const override; @@ -1064,6 +1070,9 @@ protected: private: // Data members + const std::set + block_ids_; //!< subdomains of the mesh to tally on + const bool block_restrict_; //!< whether a subset of the mesh is being used const libMesh::dof_id_type num_active_; //!< cached number of active elements std::vector diff --git a/src/mesh.cpp b/src/mesh.cpp index 9a7a8e751..6ee15b9c1 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -3485,9 +3485,6 @@ void LibMesh::initialize() // assuming that unstructured meshes used in OpenMC are 3D n_dimension_ = 3; - if (length_multiplier_ > 0.0) { - libMesh::MeshTools::Modification::scale(*m_, length_multiplier_); - } // if OpenMC is managing the libMesh::MeshBase instance, prepare the mesh. // Otherwise assume that it is prepared by its owning application if (unique_m_) { @@ -3537,7 +3534,11 @@ Position LibMesh::centroid(int bin) const { const auto& elem = this->get_element_from_bin(bin); auto centroid = elem.vertex_average(); - return {centroid(0), centroid(1), centroid(2)}; + if (length_multiplier_ > 0.0) { + return length_multiplier_ * Position(centroid(0), centroid(1), centroid(2)); + } else { + return {centroid(0), centroid(1), centroid(2)}; + } } int LibMesh::n_vertices() const @@ -3548,7 +3549,11 @@ int LibMesh::n_vertices() const Position LibMesh::vertex(int vertex_id) const { const auto node_ref = m_->node_ref(vertex_id); - return {node_ref(0), node_ref(1), node_ref(2)}; + if (length_multiplier_ > 0.0) { + return length_multiplier_ * Position(node_ref(0), node_ref(1), node_ref(2)); + } else { + return {node_ref(0), node_ref(1), node_ref(2)}; + } } std::vector LibMesh::connectivity(int elem_id) const @@ -3689,6 +3694,11 @@ int LibMesh::get_bin(Position r) const // look-up a tet using the point locator libMesh::Point p(r.x, r.y, r.z); + if (length_multiplier_ > 0.0) { + // Scale the point down + p /= length_multiplier_; + } + // quick rejection check if (!bbox_.contains_point(p)) { return -1; @@ -3722,22 +3732,32 @@ const libMesh::Elem& LibMesh::get_element_from_bin(int bin) const double LibMesh::volume(int bin) const { - return this->get_element_from_bin(bin).volume(); + return this->get_element_from_bin(bin).volume() * length_multiplier_ * + length_multiplier_ * length_multiplier_; } -AdaptiveLibMesh::AdaptiveLibMesh( - libMesh::MeshBase& input_mesh, double length_multiplier) - : LibMesh(input_mesh, length_multiplier), num_active_(m_->n_active_elem()) +AdaptiveLibMesh::AdaptiveLibMesh(libMesh::MeshBase& input_mesh, + double length_multiplier, + const std::set& block_ids) + : LibMesh(input_mesh, length_multiplier), block_ids_(block_ids), + block_restrict_(!block_ids_.empty()), + num_active_( + block_restrict_ + ? std::distance(m_->active_subdomain_set_elements_begin(block_ids_), + m_->active_subdomain_set_elements_end(block_ids_)) + : m_->n_active_elem()) { // if the mesh is adaptive elements aren't guaranteed by libMesh to be // contiguous in ID space, so we need to map from bin indices (defined over // active elements) to global dof ids bin_to_elem_map_.reserve(num_active_); elem_to_bin_map_.resize(m_->n_elem(), -1); - for (auto it = m_->active_elements_begin(); it != m_->active_elements_end(); - it++) { - auto elem = *it; - + auto begin = block_restrict_ + ? m_->active_subdomain_set_elements_begin(block_ids_) + : m_->active_elements_begin(); + auto end = block_restrict_ ? m_->active_subdomain_set_elements_end(block_ids_) + : m_->active_elements_end(); + for (const auto& elem : libMesh::as_range(begin, end)) { bin_to_elem_map_.push_back(elem->id()); elem_to_bin_map_[elem->id()] = bin_to_elem_map_.size() - 1; } @@ -3770,6 +3790,27 @@ void AdaptiveLibMesh::write(const std::string& filename) const this->id_)); } +int AdaptiveLibMesh::get_bin(Position r) const +{ + // look-up a tet using the point locator + libMesh::Point p(r.x, r.y, r.z); + + if (length_multiplier_ > 0.0) { + // Scale the point down + p /= length_multiplier_; + } + + // quick rejection check + if (!bbox_.contains_point(p)) { + return -1; + } + + const auto& point_locator = pl_.at(thread_num()); + + const auto elem_ptr = (*point_locator)(p, &block_ids_); + return elem_ptr ? get_bin_from_element(elem_ptr) : -1; +} + int AdaptiveLibMesh::get_bin_from_element(const libMesh::Elem* elem) const { int bin = elem_to_bin_map_[elem->id()]; From 2691ff8a0f843b6afb52b0b165f05436f08bc03e Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 21 Jan 2026 16:33:30 +0200 Subject: [PATCH 208/373] Fix type hinting and simplify implementation of combine_distributions (#3445) Co-authored-by: Paul Romano --- openmc/stats/univariate.py | 49 +++++++++++++++++----------------- tests/unit_tests/test_stats.py | 17 +++++++++++- 2 files changed, 40 insertions(+), 26 deletions(-) diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index 272367f6f..94258c833 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -397,7 +397,7 @@ class Discrete(Univariate): def merge( cls, dists: Sequence[Discrete], - probs: Sequence[int] + probs: Sequence[float] ): """Merge multiple discrete distributions into a single distribution @@ -1897,7 +1897,7 @@ class Mixture(Univariate): def combine_distributions( - dists: Sequence[Univariate], + dists: Sequence[Discrete | Tabular], probs: Sequence[float] ): """Combine distributions with specified probabilities @@ -1912,41 +1912,40 @@ def combine_distributions( Parameters ---------- - dists : iterable of openmc.stats.Univariate + dists : sequence of openmc.stats.Discrete or openmc.stats.Tabular Distributions to combine - probs : iterable of float + probs : sequence of float Probability (or intensity) of each distribution """ - # Get copy of distribution list so as not to modify the argument - dist_list = deepcopy(dists) + for i, dist in enumerate(dists): + cv.check_type(f'dists[{i}]', dist, (Discrete, Tabular)) + cv.check_type(f'probs[{i}]', probs[i], Real) + cv.check_greater_than(f'probs[{i}]', probs[i], 0.0) # Get list of discrete/continuous distribution indices - discrete_index = [i for i, d in enumerate(dist_list) if isinstance(d, Discrete)] - cont_index = [i for i, d in enumerate(dist_list) if isinstance(d, Tabular)] + discrete_index = [i for i, d in enumerate(dists) if isinstance(d, Discrete)] + cont_index = [i for i, d in enumerate(dists) if isinstance(d, Tabular)] - # Apply probabilites to continuous distributions - for i in cont_index: - dist = dist_list[i] - dist._p *= probs[i] + cont_dists = [dists[i] for i in cont_index] + cont_probs = [probs[i] for i in cont_index] if discrete_index: # Create combined discrete distribution - dist_discrete = [dist_list[i] for i in discrete_index] + dist_discrete = [dists[i] for i in discrete_index] discrete_probs = [probs[i] for i in discrete_index] combined_dist = Discrete.merge(dist_discrete, discrete_probs) - - # Replace multiple discrete distributions with merged - for idx in reversed(discrete_index): - dist_list.pop(idx) - dist_list.append(combined_dist) - - # Combine discrete and continuous if present - if len(dist_list) > 1: - probs = [1.0]*len(dist_list) - dist_list[:] = [Mixture(probs, dist_list.copy())] - - return dist_list[0] + if cont_index: + return Mixture(cont_probs + [1.0], cont_dists + [combined_dist]) + else: + return combined_dist + else: + if len(cont_dists) == 1: + dist = cont_dists[0] + return Tabular(dist.x, dist.p * cont_probs[0], + dist.interpolation, bias=dist.bias) + else: + return Mixture(cont_probs, cont_dists) def check_bias_support(parent: Univariate, bias: Univariate | None): diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index e92e9e135..507e85743 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -633,12 +633,27 @@ def test_combine_distributions(): assert len(mixed.distribution) == 2 assert len(mixed.probability) == 2 + # Single tabular returns a tabular distribution with scaled probabilities + t_single = openmc.stats.Tabular([0.0, 1.0], [2.0, 0.0]) + scaled = openmc.stats.combine_distributions([t_single], [0.25]) + assert isinstance(scaled, openmc.stats.Tabular) + assert scaled.p == pytest.approx([0.5, 0.0]) + + # Mixture with biased tabular should preserve unbiased mean via weights + bias = openmc.stats.Tabular([0.0, 1.0], [2.0, 0.0]) + t_biased = openmc.stats.Tabular([0.0, 1.0], [1.0, 1.0], bias=bias) + d1 = openmc.stats.delta_function(0.0) + mixed = openmc.stats.combine_distributions([t_biased, d1], [0.5, 0.5]) + assert isinstance(mixed, openmc.stats.Mixture) + samples, weights = mixed.sample(10_000) + assert_sample_mean(samples*weights, 0.25) + # Combine 1 discrete and 2 tabular -- the tabular distributions should # combine to produce a uniform distribution with mean 0.5. The combined # distribution should have a mean of 0.25. t1 = openmc.stats.Tabular([0., 1.], [2.0, 0.0]) t2 = openmc.stats.Tabular([0., 1.], [0.0, 2.0]) - d1 = openmc.stats.Discrete([0.0], [1.0]) + d1 = openmc.stats.delta_function(0.0) combined = openmc.stats.combine_distributions([t1, t2, d1], [0.25, 0.25, 0.5]) assert combined.integral() == pytest.approx(1.0) From c5df2bf621ffdd3eee9f07334563c78293fa9519 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 22 Jan 2026 05:57:40 +0200 Subject: [PATCH 209/373] Fix for pandas version 3 (#3743) --- openmc/data/photon.py | 4 +++- openmc/tallies.py | 2 +- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/openmc/data/photon.py b/openmc/data/photon.py index 25ded24cb..bc21b2e56 100644 --- a/openmc/data/photon.py +++ b/openmc/data/photon.py @@ -203,7 +203,9 @@ class AtomicRelaxation(EqualityMixin): for subshell, df in transitions.items(): cv.check_value('subshell', subshell, _SUBSHELLS) cv.check_type('transitions', df, pd.DataFrame) - self._transitions = transitions + self._transitions = { + subshell: df.convert_dtypes() for subshell, df in transitions.items() + } @classmethod def from_ace(cls, ace): diff --git a/openmc/tallies.py b/openmc/tallies.py index 7b1ef0219..74d4722af 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -1982,7 +1982,7 @@ class Tally(IDManagerMixin): # Expand the columns into Pandas MultiIndices for readability if pd.__version__ >= '0.16': - columns = copy.deepcopy(df.columns.values) + columns = copy.deepcopy(list(df.columns.values)) # Convert all elements in columns list to tuples for i, column in enumerate(columns): From 6b43a298f4dd6d252e61db81a95dca33f5a83428 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 22 Jan 2026 17:04:30 +0200 Subject: [PATCH 210/373] Add n_elements to the MeshBase protocol and deprecate num_mesh_cells (#3745) --- openmc/mesh.py | 36 +++++++++++++++++-- openmc/source.py | 4 +-- tests/unit_tests/mesh_to_vtk/test_vtk_dims.py | 4 +-- 3 files changed, 37 insertions(+), 7 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index ce5218b5e..12e879810 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -153,11 +153,17 @@ class MeshBase(IDManagerMixin, ABC): Unique identifier for the mesh name : str Name of the mesh + lower_left : Iterable of float + The lower-left coordinates + upper_right : Iterable of float + The upper-right coordinates bounding_box : openmc.BoundingBox Axis-aligned bounding box of the mesh as defined by the upper-right and lower-left coordinates. indices : Iterable of tuple An iterable of mesh indices for each mesh element, e.g. [(1, 1, 1), (2, 1, 1), ...] + n_elements : int + Number of elements in the mesh """ next_id = 1 @@ -179,6 +185,16 @@ class MeshBase(IDManagerMixin, ABC): self._name = name else: self._name = '' + + @property + @abstractmethod + def lower_left(self): + pass + + @property + @abstractmethod + def upper_right(self): + pass @property def bounding_box(self) -> openmc.BoundingBox: @@ -188,6 +204,11 @@ class MeshBase(IDManagerMixin, ABC): @abstractmethod def indices(self): pass + + @property + @abstractmethod + def n_elements(self): + pass def __repr__(self): string = type(self).__name__ + '\n' @@ -557,10 +578,19 @@ class StructuredMesh(MeshBase): s0 = (slice(0, -1),)*ndim + (slice(None),) s1 = (slice(1, None),)*ndim + (slice(None),) return (vertices[s0] + vertices[s1]) / 2 + + @property + def n_elements(self): + return np.prod(self.dimension) @property def num_mesh_cells(self): - return np.prod(self.dimension) + warnings.warn( + "The 'num_mesh_cells' attribute is deprecated and will be removed in a future version. " + "Use 'n_elements' instead.", + FutureWarning, stacklevel=2 + ) + return self.n_elements def write_data_to_vtk(self, filename: PathLike, @@ -822,10 +852,10 @@ class StructuredMesh(MeshBase): """ cv.check_type('data label', label, str) - if dataset.size != self.num_mesh_cells: + if dataset.size != self.n_elements: raise ValueError( f"The size of the dataset '{label}' ({dataset.size}) should be" - f" equal to the number of mesh cells ({self.num_mesh_cells})" + f" equal to the number of mesh cells ({self.n_elements})" ) # accept a flat array as-is, assuming it is in the correct order diff --git a/openmc/source.py b/openmc/source.py index 84d8a9619..5acf55c21 100644 --- a/openmc/source.py +++ b/openmc/source.py @@ -572,10 +572,10 @@ class MeshSource(SourceBase): s = np.asarray(s) if isinstance(self.mesh, StructuredMesh): - if s.size != self.mesh.num_mesh_cells: + if s.size != self.mesh.n_elements: raise ValueError( f'The length of the source array ({s.size}) does not match ' - f'the number of mesh elements ({self.mesh.num_mesh_cells}).') + f'the number of mesh elements ({self.mesh.n_elements}).') # If user gave a multidimensional array, flatten in the order # of the mesh indices diff --git a/tests/unit_tests/mesh_to_vtk/test_vtk_dims.py b/tests/unit_tests/mesh_to_vtk/test_vtk_dims.py index 8166ba68c..366ce18ef 100644 --- a/tests/unit_tests/mesh_to_vtk/test_vtk_dims.py +++ b/tests/unit_tests/mesh_to_vtk/test_vtk_dims.py @@ -131,7 +131,7 @@ def test_write_data_to_vtk_size_mismatch(mesh): mesh : openmc.StructuredMesh The mesh to test """ - right_size = mesh.num_mesh_cells + right_size = mesh.n_elements data = np.random.random(right_size + 1) # Error message has \ in to escape characters that are otherwise recognized @@ -139,7 +139,7 @@ def test_write_data_to_vtk_size_mismatch(mesh): # string when using the match argument as that uses regular expression expected_error_msg = ( fr"The size of the dataset 'label' \({len(data)}\) should be equal to " - fr"the number of mesh cells \({mesh.num_mesh_cells}\)" + fr"the number of mesh cells \({mesh.n_elements}\)" ) with pytest.raises(ValueError, match=expected_error_msg): mesh.write_data_to_vtk(filename="out.vtk", datasets={"label": data}) From 049a852e52510c11cc5e1a7a8ddb3c58e393c910 Mon Sep 17 00:00:00 2001 From: Olek <45364492+yardasol@users.noreply.github.com> Date: Thu, 22 Jan 2026 15:21:47 -0600 Subject: [PATCH 211/373] Random Ray main function and autosetup refactoring (#3733) --- .../openmc/random_ray/random_ray_simulation.h | 14 +- openmc/model/model.py | 227 +++++++----------- src/random_ray/random_ray_simulation.cpp | 167 +++++++------ 3 files changed, 193 insertions(+), 215 deletions(-) diff --git a/include/openmc/random_ray/random_ray_simulation.h b/include/openmc/random_ray/random_ray_simulation.h index 3dec48bf2..3db651069 100644 --- a/include/openmc/random_ray/random_ray_simulation.h +++ b/include/openmc/random_ray/random_ray_simulation.h @@ -19,9 +19,9 @@ public: //---------------------------------------------------------------------------- // Methods - void compute_segment_correction_factors(); void apply_fixed_sources_and_mesh_domains(); void prepare_fixed_sources_adjoint(); + void prepare_adjoint_simulation(); void simulate(); void output_simulation_results() const; void instability_check( @@ -34,9 +34,15 @@ public: // Accessors FlatSourceDomain* domain() const { return domain_.get(); } + //---------------------------------------------------------------------------- + // Public data members + + // Flag for adjoint simulation; + bool adjoint_needed_; + private: //---------------------------------------------------------------------------- - // Data members + // Private data members // Contains all flat source region data unique_ptr domain_; @@ -51,6 +57,9 @@ private: // Number of energy groups int negroups_; + // Toggle for first simulation + bool is_first_simulation_; + }; // class RandomRaySimulation //============================================================================ @@ -60,6 +69,7 @@ private: void openmc_run_random_ray(); void validate_random_ray_inputs(); void openmc_reset_random_ray(); +void print_adjoint_header(); } // namespace openmc diff --git a/openmc/model/model.py b/openmc/model/model.py index 6e4c1c585..ca78f282f 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1179,8 +1179,8 @@ class Model: # Convert ID map to RGB image img = id_map_to_rgb( - id_map=id_map, - color_by=color_by, + id_map=id_map, + color_by=color_by, colors=colors, overlap_color=overlap_color ) @@ -1217,7 +1217,7 @@ class Model: extent=(x_min, x_max, y_min, y_max), **contour_kwargs ) - + # If only showing outline, set the axis limits and aspect explicitly if outline == 'only': axes.set_xlim(x_min, x_max) @@ -1685,6 +1685,85 @@ class Model: self.geometry.get_all_materials().values() ) + def _auto_generate_mgxs_lib( + self, + model: openmc.model.model, + groups: openmc.mgxs.EnergyGroups, + correction: str | none, + directory: pathlike, + ) -> openmc.mgxs.Library: + """ + Automatically generate a multi-group cross section libray from a model + with the specified group structure. + + Parameters + ---------- + groups : openmc.mgxs.EnergyGroups + Energy group structure for the MGXS. + nparticles : int + Number of particles to simulate per batch when generating MGXS. + mgxs_path : str + Filename for the MGXS HDF5 file. + correction : str + Transport correction to apply to the MGXS. Options are None and + "P0". + directory : str + Directory to run the simulation in, so as to contain XML files. + + Returns + ------- + mgxs_lib : openmc.mgxs.Library + OpenMC MGXS Library object + """ + + # Initialize MGXS library with a finished OpenMC geometry object + mgxs_lib = openmc.mgxs.Library(model.geometry) + + # Pick energy group structure + mgxs_lib.energy_groups = groups + + # Disable transport correction + mgxs_lib.correction = correction + + # Specify needed cross sections for random ray + if correction == 'P0': + mgxs_lib.mgxs_types = [ + 'nu-transport', 'absorption', 'nu-fission', 'fission', + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' + ] + elif correction is None: + mgxs_lib.mgxs_types = [ + 'total', 'absorption', 'nu-fission', 'fission', + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' + ] + + # Specify a "material" domain type for the cross section tally filters + mgxs_lib.domain_type = "material" + + # Specify the domains over which to compute multi-group cross sections + mgxs_lib.domains = model.geometry.get_all_materials().values() + + # Do not compute cross sections on a nuclide-by-nuclide basis + mgxs_lib.by_nuclide = False + + # Check the library - if no errors are raised, then the library is satisfactory. + mgxs_lib.check_library_for_openmc_mgxs() + + # Construct all tallies needed for the multi-group cross section library + mgxs_lib.build_library() + + # Create a "tallies.xml" file for the MGXS Library + mgxs_lib.add_to_tallies(model.tallies, merge=True) + + # Run + statepoint_filename = model.run(cwd=directory) + + # Load MGXS + with openmc.StatePoint(statepoint_filename) as sp: + mgxs_lib.load_from_statepoint(sp) + + return mgxs_lib + def _create_mgxs_sources( self, groups: openmc.mgxs.EnergyGroups, @@ -1848,52 +1927,8 @@ class Model: model.geometry.root_universe = infinite_universe # Add MGXS Tallies - - # Initialize MGXS library with a finished OpenMC geometry object - mgxs_lib = openmc.mgxs.Library(model.geometry) - - # Pick energy group structure - mgxs_lib.energy_groups = groups - - # Disable transport correction - mgxs_lib.correction = correction - - # Specify needed cross sections for random ray - if correction == 'P0': - mgxs_lib.mgxs_types = [ - 'nu-transport', 'absorption', 'nu-fission', 'fission', - 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' - ] - elif correction is None: - mgxs_lib.mgxs_types = [ - 'total', 'absorption', 'nu-fission', 'fission', - 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' - ] - - # Specify a "cell" domain type for the cross section tally filters - mgxs_lib.domain_type = "material" - - # Specify the cell domains over which to compute multi-group cross sections - mgxs_lib.domains = model.geometry.get_all_materials().values() - - # Do not compute cross sections on a nuclide-by-nuclide basis - mgxs_lib.by_nuclide = False - - # Check the library - if no errors are raised, then the library is satisfactory. - mgxs_lib.check_library_for_openmc_mgxs() - - # Construct all tallies needed for the multi-group cross section library - mgxs_lib.build_library() - - # Create a "tallies.xml" file for the MGXS Library - mgxs_lib.add_to_tallies(model.tallies, merge=True) - - # Run - statepoint_filename = model.run(cwd=directory) - - # Load MGXS - with openmc.StatePoint(statepoint_filename) as sp: - mgxs_lib.load_from_statepoint(sp) + mgxs_lib = self._auto_generate_mgxs_lib( + model, groups, correction, directory) # Create a MGXS File which can then be written to disk mgxs_set = mgxs_lib.get_xsdata(domain=material, xsdata_name=name) @@ -2055,48 +2090,8 @@ class Model: model.settings.output = {'summary': True, 'tallies': False} # Add MGXS Tallies - - # Initialize MGXS library with a finished OpenMC geometry object - mgxs_lib = openmc.mgxs.Library(model.geometry) - - # Pick energy group structure - mgxs_lib.energy_groups = groups - - # Disable transport correction - mgxs_lib.correction = correction - - # Specify needed cross sections for random ray - if correction == 'P0': - mgxs_lib.mgxs_types = ['nu-transport', 'absorption', 'nu-fission', 'fission', - 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi'] - elif correction is None: - mgxs_lib.mgxs_types = ['total', 'absorption', 'nu-fission', 'fission', - 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi'] - - # Specify a "cell" domain type for the cross section tally filters - mgxs_lib.domain_type = "material" - - # Specify the cell domains over which to compute multi-group cross sections - mgxs_lib.domains = model.geometry.get_all_materials().values() - - # Do not compute cross sections on a nuclide-by-nuclide basis - mgxs_lib.by_nuclide = False - - # Check the library - if no errors are raised, then the library is satisfactory. - mgxs_lib.check_library_for_openmc_mgxs() - - # Construct all tallies needed for the multi-group cross section library - mgxs_lib.build_library() - - # Create a "tallies.xml" file for the MGXS Library - mgxs_lib.add_to_tallies(model.tallies, merge=True) - - # Run - statepoint_filename = model.run(cwd=directory) - - # Load MGXS - with openmc.StatePoint(statepoint_filename) as sp: - mgxs_lib.load_from_statepoint(sp) + mgxs_lib = self._auto_generate_mgxs_lib( + model, groups, correction, directory) names = [mat.name for mat in mgxs_lib.domains] @@ -2146,52 +2141,8 @@ class Model: model.settings.output = {'summary': True, 'tallies': False} # Add MGXS Tallies - - # Initialize MGXS library with a finished OpenMC geometry object - mgxs_lib = openmc.mgxs.Library(model.geometry) - - # Pick energy group structure - mgxs_lib.energy_groups = groups - - # Disable transport correction - mgxs_lib.correction = correction - - # Specify needed cross sections for random ray - if correction == 'P0': - mgxs_lib.mgxs_types = [ - 'nu-transport', 'absorption', 'nu-fission', 'fission', - 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' - ] - elif correction is None: - mgxs_lib.mgxs_types = [ - 'total', 'absorption', 'nu-fission', 'fission', - 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' - ] - - # Specify a "cell" domain type for the cross section tally filters - mgxs_lib.domain_type = "material" - - # Specify the cell domains over which to compute multi-group cross sections - mgxs_lib.domains = model.geometry.get_all_materials().values() - - # Do not compute cross sections on a nuclide-by-nuclide basis - mgxs_lib.by_nuclide = False - - # Check the library - if no errors are raised, then the library is satisfactory. - mgxs_lib.check_library_for_openmc_mgxs() - - # Construct all tallies needed for the multi-group cross section library - mgxs_lib.build_library() - - # Create a "tallies.xml" file for the MGXS Library - mgxs_lib.add_to_tallies(model.tallies, merge=True) - - # Run - statepoint_filename = model.run(cwd=directory) - - # Load MGXS - with openmc.StatePoint(statepoint_filename) as sp: - mgxs_lib.load_from_statepoint(sp) + mgxs_lib = self._auto_generate_mgxs_lib( + model, groups, correction, directory) names = [mat.name for mat in mgxs_lib.domains] @@ -2617,5 +2568,3 @@ class SearchResult: def total_batches(self) -> int: """Total number of active batches used across all evaluations.""" return sum(self.batches) - - diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index d475b2593..2b54ae2eb 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -28,17 +28,13 @@ void openmc_run_random_ray() // Run forward simulation ////////////////////////////////////////////////////////// - // Check if adjoint calculation is needed. If it is, we will run the forward - // calculation first and then the adjoint calculation later. - bool adjoint_needed = FlatSourceDomain::adjoint_; - - // Configure the domain for forward simulation - FlatSourceDomain::adjoint_ = false; - - // If we're going to do an adjoint simulation afterwards, report that this is - // the initial forward flux solve. - if (adjoint_needed && mpi::master) - header("FORWARD FLUX SOLVE", 3); + if (mpi::master) { + if (FlatSourceDomain::adjoint_) { + FlatSourceDomain::adjoint_ = false; + openmc::print_adjoint_header(); + FlatSourceDomain::adjoint_ = true; + } + } // Initialize OpenMC general data structures openmc_simulation_init(); @@ -53,76 +49,20 @@ void openmc_run_random_ray() // Initialize fixed sources, if present sim.apply_fixed_sources_and_mesh_domains(); - // Begin main simulation timer - simulation::time_total.start(); - - // Execute random ray simulation + // Run initial random ray simulation sim.simulate(); - // End main simulation timer - simulation::time_total.stop(); - - // Normalize and save the final forward flux - double source_normalization_factor = - sim.domain()->compute_fixed_source_normalization_factor() / - (settings::n_batches - settings::n_inactive); - -#pragma omp parallel for - for (uint64_t se = 0; se < sim.domain()->n_source_elements(); se++) { - sim.domain()->source_regions_.scalar_flux_final(se) *= - source_normalization_factor; - } - - // Finalize OpenMC - openmc_simulation_finalize(); - - // Output all simulation results - sim.output_simulation_results(); - ////////////////////////////////////////////////////////// // Run adjoint simulation (if enabled) ////////////////////////////////////////////////////////// - if (!adjoint_needed) { - return; + if (sim.adjoint_needed_) { + // Setup for adjoint simulation + sim.prepare_adjoint_simulation(); + + // Run adjoint simulation + sim.simulate(); } - - reset_timers(); - - // Configure the domain for adjoint simulation - FlatSourceDomain::adjoint_ = true; - - if (mpi::master) - header("ADJOINT FLUX SOLVE", 3); - - // Initialize OpenMC general data structures - openmc_simulation_init(); - - sim.domain()->k_eff_ = 1.0; - - // Initialize adjoint fixed sources, if present - sim.prepare_fixed_sources_adjoint(); - - // Transpose scattering matrix - sim.domain()->transpose_scattering_matrix(); - - // Swap nu_sigma_f and chi - sim.domain()->nu_sigma_f_.swap(sim.domain()->chi_); - - // Begin main simulation timer - simulation::time_total.start(); - - // Execute random ray simulation - sim.simulate(); - - // End main simulation timer - simulation::time_total.stop(); - - // Finalize OpenMC - openmc_simulation_finalize(); - - // Output all simulation results - sim.output_simulation_results(); } // Enforces restrictions on inputs in random ray mode. While there are @@ -353,6 +293,17 @@ void openmc_reset_random_ray() RandomRay::sample_method_ = RandomRaySampleMethod::PRNG; } +void print_adjoint_header() +{ + if (!FlatSourceDomain::adjoint_) + // If we're going to do an adjoint simulation afterwards, report that this + // is the initial forward flux solve. + header("FORWARD FLUX SOLVE", 3); + else + // Otherwise report that we are doing the adjoint simulation + header("ADJOINT FLUX SOLVE", 3); +} + //============================================================================== // RandomRaySimulation implementation //============================================================================== @@ -383,6 +334,16 @@ RandomRaySimulation::RandomRaySimulation() // Convert OpenMC native MGXS into a more efficient format // internal to the random ray solver domain_->flatten_xs(); + + // Check if adjoint calculation is needed. If it is, we will run the forward + // calculation first and then the adjoint calculation later. + adjoint_needed_ = FlatSourceDomain::adjoint_; + + // Adjoint is always false for the forward calculation + FlatSourceDomain::adjoint_ = false; + + // The first simulation is run after initialization + is_first_simulation_ = true; } void RandomRaySimulation::apply_fixed_sources_and_mesh_domains() @@ -403,8 +364,41 @@ void RandomRaySimulation::prepare_fixed_sources_adjoint() } } +void RandomRaySimulation::prepare_adjoint_simulation() +{ + // Configure the domain for adjoint simulation + FlatSourceDomain::adjoint_ = true; + + // Reset k-eff + domain_->k_eff_ = 1.0; + + // Initialize adjoint fixed sources, if present + prepare_fixed_sources_adjoint(); + + // Transpose scattering matrix + domain_->transpose_scattering_matrix(); + + // Swap nu_sigma_f and chi + domain_->nu_sigma_f_.swap(domain_->chi_); +} + void RandomRaySimulation::simulate() { + if (!is_first_simulation_) { + if (mpi::master && adjoint_needed_) + openmc::print_adjoint_header(); + + // Reset the timers and reinitialize the general OpenMC datastructures if + // this is after the first simulation + reset_timers(); + + // Initialize OpenMC general data structures + openmc_simulation_init(); + } + + // Begin main simulation timer + simulation::time_total.start(); + // Random ray power iteration loop while (simulation::current_batch < settings::n_batches) { // Initialize the current batch @@ -493,6 +487,31 @@ void RandomRaySimulation::simulate() } // End random ray power iteration loop domain_->count_external_source_regions(); + + // End main simulation timer + simulation::time_total.stop(); + + // Normalize and save the final flux + double source_normalization_factor = + domain_->compute_fixed_source_normalization_factor() / + (settings::n_batches - settings::n_inactive); + +#pragma omp parallel for + for (uint64_t se = 0; se < domain_->n_source_elements(); se++) { + domain_->source_regions_.scalar_flux_final(se) *= + source_normalization_factor; + } + + // Finalize OpenMC + openmc_simulation_finalize(); + + // Output all simulation results + output_simulation_results(); + + // Toggle that the simulation object has been initialized after the first + // simulation + if (is_first_simulation_) + is_first_simulation_ = false; } void RandomRaySimulation::output_simulation_results() const From 73a98b2cc6ab3c1fbe889e155a269b8193d15f62 Mon Sep 17 00:00:00 2001 From: Olek <45364492+yardasol@users.noreply.github.com> Date: Fri, 23 Jan 2026 10:20:25 -0600 Subject: [PATCH 212/373] Add `random_ray_pincell()` example model (#3735) Co-authored-by: John Tramm --- openmc/examples.py | 185 ++++++++++++++++++++++++++++++++++++--------- 1 file changed, 151 insertions(+), 34 deletions(-) diff --git a/openmc/examples.py b/openmc/examples.py index 01dd9d01f..350a4d24d 100644 --- a/openmc/examples.py +++ b/openmc/examples.py @@ -4,7 +4,7 @@ import numpy as np import openmc - +PINCELL_PITCH = 1.26 # cm def pwr_pin_cell() -> openmc.Model: """Create a PWR pin-cell model. @@ -51,7 +51,7 @@ def pwr_pin_cell() -> openmc.Model: model.materials = (fuel, clad, hot_water) # Instantiate ZCylinder surfaces - pitch = 1.26 + pitch = PINCELL_PITCH fuel_or = openmc.ZCylinder(x0=0, y0=0, r=0.39218, name='Fuel OR') clad_or = openmc.ZCylinder(x0=0, y0=0, r=0.45720, name='Clad OR') left = openmc.XPlane(x0=-pitch/2, name='left', boundary_type='reflective') @@ -319,14 +319,14 @@ def pwr_core() -> openmc.Model: l100 = openmc.RectLattice( name='Fuel assembly (lower half)', lattice_id=100) l100.lower_left = (-10.71, -10.71) - l100.pitch = (1.26, 1.26) + l100.pitch = (PINCELL_PITCH, PINCELL_PITCH) l100.universes = np.tile(fuel_cold, (17, 17)) l100.universes[tube_x, tube_y] = tube_cold l101 = openmc.RectLattice( name='Fuel assembly (upper half)', lattice_id=101) l101.lower_left = (-10.71, -10.71) - l101.pitch = (1.26, 1.26) + l101.pitch = (PINCELL_PITCH, PINCELL_PITCH) l101.universes = np.tile(fuel_hot, (17, 17)) l101.universes[tube_x, tube_y] = tube_hot @@ -350,7 +350,7 @@ def pwr_core() -> openmc.Model: # Define core lattices l200 = openmc.RectLattice(name='Core lattice (lower half)', lattice_id=200) l200.lower_left = (-224.91, -224.91) - l200.pitch = (21.42, 21.42) + l200.pitch = (17 * PINCELL_PITCH, 17 * PINCELL_PITCH) l200.universes = [ [fa_cw]*21, [fa_cw]*21, @@ -376,7 +376,7 @@ def pwr_core() -> openmc.Model: l201 = openmc.RectLattice(name='Core lattice (lower half)', lattice_id=201) l201.lower_left = (-224.91, -224.91) - l201.pitch = (21.42, 21.42) + l201.pitch = (17 * PINCELL_PITCH, 17 * PINCELL_PITCH) l201.universes = [ [fa_hw]*21, [fa_hw]*21, @@ -488,7 +488,7 @@ def pwr_assembly() -> openmc.Model: clad_or = openmc.ZCylinder(x0=0, y0=0, r=0.45720, name='Clad OR') # Create boundary planes to surround the geometry - pitch = 21.42 + pitch = 17 * PINCELL_PITCH min_x = openmc.XPlane(x0=-pitch/2, boundary_type='reflective') max_x = openmc.XPlane(x0=+pitch/2, boundary_type='reflective') min_y = openmc.YPlane(y0=-pitch/2, boundary_type='reflective') @@ -514,7 +514,7 @@ def pwr_assembly() -> openmc.Model: # Create fuel assembly Lattice assembly = openmc.RectLattice(name='Fuel Assembly') - assembly.pitch = (pitch/17, pitch/17) + assembly.pitch = (PINCELL_PITCH, PINCELL_PITCH) assembly.lower_left = (-pitch/2, -pitch/2) # Create array indices for guide tube locations in lattice @@ -656,24 +656,21 @@ def slab_mg(num_regions=1, mat_names=None, mgxslib_name='2g.h5') -> openmc.Model return model -def random_ray_lattice() -> openmc.Model: - """Create a 2x2 PWR pincell asymmetrical lattic eexample. - - This model is a 2x2 reflective lattice of fuel pins with one of the lattice - locations having just moderator instead of a fuel pin. It uses 7 group - cross section data. +def _generate_c5g7_materials() -> openmc.Materials: + """Generate materials utilizing multi-group cross sections based on the + the C5G7 Benchmark. Returns ------- - model : openmc.Model - A PWR 2x2 lattice model + materials : openmc.Materials + Materials object containing UO2 and water materials. + Data Sources + ------------ + All cross section data are from: + Lewis et al., "Benchmark specification for determinisitc 2D/3D MOX fuel + assembly transport calculations without spatial homogenization" """ - model = openmc.Model() - - ########################################################################### - # Create MGXS data for the problem - # Instantiate the energy group data group_edges = [1e-5, 0.0635, 10.0, 1.0e2, 1.0e3, 0.5e6, 1.0e6, 20.0e6] groups = openmc.mgxs.EnergyGroups(group_edges) @@ -704,9 +701,10 @@ def random_ray_lattice() -> openmc.Model: uo2_xsdata.set_fission([7.21206e-03, 8.19301e-04, 6.45320e-03, 1.85648e-02, 1.78084e-02, 8.30348e-02, 2.16004e-01]) - uo2_xsdata.set_nu_fission([2.005998e-02, 2.027303e-03, 1.570599e-02, - 4.518301e-02, 4.334208e-02, 2.020901e-01, - 5.257105e-01]) + nu_fission = np.array([2.005998e-02, 2.027303e-03, 1.570599e-02, + 4.518301e-02, 4.334208e-02, 2.020901e-01, + 5.257105e-01]) + uo2_xsdata.set_nu_fission(nu_fission) uo2_xsdata.set_chi([5.8791e-01, 4.1176e-01, 3.3906e-04, 1.1761e-07, 0.0000e+00, 0.0000e+00, 0.0000e+00]) @@ -752,14 +750,28 @@ def random_ray_lattice() -> openmc.Model: # Instantiate a Materials collection and export to XML materials = openmc.Materials([uo2, water]) materials.cross_sections = "mgxs.h5" + return materials - ########################################################################### - # Define problem geometry +def _generate_subdivided_pin_cell(uo2, water) -> openmc.Universe: + """Create a radially and azimuthally subdivided pin cell universe. Helper + function for random_ray_pin_cell() and random_ray_lattice() + + Parameters + ---------- + uo2 : openmc.Material + UO2 material + water : openmc.Material + Water material + + Returns + ------- + pincell : openmc.Universe + Universe containing an unbounded pin cell + + """ ######################################## - # Define an unbounded pincell universe - - pitch = 1.26 + # Define an unbounded pin cell universe # Create a surface for the fuel outer radius fuel_or = openmc.ZCylinder(r=0.54, name='Fuel OR') @@ -781,7 +793,7 @@ def random_ray_lattice() -> openmc.Model: moderator_c = openmc.Cell( fill=water, region=+outer_ring_b, name='moderator outer c') - # Create pincell universe + # Create pin cell universe pincell_base = openmc.Universe() # Register Cells with Universe @@ -801,19 +813,125 @@ def random_ray_lattice() -> openmc.Model: for i in range(8): azimuthal_cell = openmc.Cell(name=f'azimuthal_cell_{i}') azimuthal_cell.fill = pincell_base - azimuthal_cell.region = +azimuthal_planes[i] & -azimuthal_planes[(i+1) % 8] + azimuthal_cell.region = + \ + azimuthal_planes[i] & -azimuthal_planes[(i+1) % 8] azimuthal_cells.append(azimuthal_cell) # Create a geometry with the azimuthal universes pincell = openmc.Universe(cells=azimuthal_cells, name='pincell') + return pincell + + +def random_ray_pin_cell() -> openmc.Model: + """Create a PWR pin cell example using C5G7 cross section data. + cross section data. + + Returns + ------- + model : openmc.Model + A PWR pin cell model + + """ + model = openmc.Model() + + ########################################################################### + # Create Materials for the problem + materials = _generate_c5g7_materials() + uo2 = materials[0] + water = materials[1] + + ########################################################################### + # Define problem geometry + pincell = _generate_subdivided_pin_cell(uo2, water) + + ######################################## + # Define cell containing lattice and other stuff + pitch = PINCELL_PITCH + box = openmc.model.RectangularPrism(pitch, pitch, boundary_type='reflective') + + pincell = openmc.Cell(fill=pincell, region=-box, name='pincell') + + # Create a geometry with the top-level cell + geometry = openmc.Geometry([pincell]) + + ########################################################################### + # Define problem settings + + # Instantiate a Settings object, set all runtime parameters, and export to XML + settings = openmc.Settings() + settings.energy_mode = "multi-group" + settings.batches = 400 + settings.inactive = 200 + settings.particles = 100 + + # Create an initial uniform spatial source distribution over fissionable zones + lower_left = (-pitch / 2, -pitch / 2, -1) + upper_right = (pitch / 2, pitch / 2, 1) + uniform_dist = openmc.stats.Box(lower_left, upper_right) + rr_source = openmc.IndependentSource(space=uniform_dist) + + settings.random_ray['distance_active'] = 100.0 + settings.random_ray['distance_inactive'] = 20.0 + settings.random_ray['ray_source'] = rr_source + settings.random_ray['volume_normalized_flux_tallies'] = True + + ########################################################################### + # Define tallies + # Now use the mesh filter in a tally and indicate what scores are desired + tally = openmc.Tally(name="Pin tally") + tally.scores = ['flux', 'fission', 'nu-fission'] + tally.estimator = 'analog' + + # Instantiate a Tallies collection and export to XML + tallies = openmc.Tallies([tally]) + + ########################################################################### + # Exporting to OpenMC model + ########################################################################### + + model.geometry = geometry + model.materials = materials + model.settings = settings + model.tallies = tallies + return model + + +def random_ray_lattice() -> openmc.Model: + """Create a 2x2 PWR pin cell asymmetrical lattice example. + + This model is a 2x2 reflective lattice of fuel pins with one of the lattice + locations having just moderator instead of a fuel pin. It uses C5G7 + cross section data. + + Returns + ------- + model : openmc.Model + A PWR 2x2 lattice model + + """ + model = openmc.Model() + + ########################################################################### + # Create Materials for the problem + materials = _generate_c5g7_materials() + uo2 = materials[0] + water = materials[1] + + ########################################################################### + # Define problem geometry + pincell = _generate_subdivided_pin_cell(uo2, water) + ######################################## # Define a moderator lattice universe - moderator_infinite = openmc.Cell(fill=water, name='moderator infinite') + moderator_infinite = openmc.Cell(name='moderator infinite') + moderator_infinite.fill = water + mu = openmc.Universe() mu.add_cells([moderator_infinite]) + pitch = PINCELL_PITCH lattice = openmc.RectLattice() lattice.lower_left = [-pitch/2.0, -pitch/2.0] lattice.pitch = [pitch/10.0, pitch/10.0] @@ -837,8 +955,7 @@ def random_ray_lattice() -> openmc.Model: ######################################## # Define cell containing lattice and other stuff - box = openmc.model.RectangularPrism( - pitch*2, pitch*2, boundary_type='reflective') + box = openmc.model.RectangularPrism(pitch*2, pitch*2, boundary_type='reflective') assembly = openmc.Cell(fill=lattice2x2, region=-box, name='assembly') From 3e2f1f521ade6df388544a3e0981a75503eb460c Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Fri, 23 Jan 2026 10:23:05 -0600 Subject: [PATCH 213/373] Enable fission heating tallies in the random ray solver (#3714) --- docs/source/usersguide/random_ray.rst | 1 + .../openmc/random_ray/flat_source_domain.h | 1 + openmc/model/model.py | 6 +- src/random_ray/flat_source_domain.cpp | 14 +++- src/random_ray/random_ray_simulation.cpp | 5 +- .../__init__.py | 0 .../infinite_medium/inputs_true.dat | 73 +++++++++++++++++++ .../infinite_medium/results_true.dat | 5 ++ .../material_wise/inputs_true.dat | 73 +++++++++++++++++++ .../material_wise/results_true.dat | 5 ++ .../stochastic_slab/inputs_true.dat | 73 +++++++++++++++++++ .../stochastic_slab/results_true.dat | 5 ++ .../test.py | 60 +++++++++++++++ 13 files changed, 315 insertions(+), 6 deletions(-) create mode 100644 tests/regression_tests/random_ray_auto_convert_kappa_fission/__init__.py create mode 100644 tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_kappa_fission/test.py diff --git a/docs/source/usersguide/random_ray.rst b/docs/source/usersguide/random_ray.rst index 382381a9e..64ef7de6d 100644 --- a/docs/source/usersguide/random_ray.rst +++ b/docs/source/usersguide/random_ray.rst @@ -513,6 +513,7 @@ Supported scores: - total - fission - nu-fission + - kappa-fission - events Supported Estimators: diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index 4df4e5d8d..0d4086966 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -107,6 +107,7 @@ public: vector nu_sigma_f_; vector sigma_f_; vector chi_; + vector kappa_fission_; // 3D arrays stored in 1D representing values for all materials x energy // groups x energy groups diff --git a/openmc/model/model.py b/openmc/model/model.py index ca78f282f..90b43f9f7 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1729,12 +1729,14 @@ class Model: if correction == 'P0': mgxs_lib.mgxs_types = [ 'nu-transport', 'absorption', 'nu-fission', 'fission', - 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi', + 'kappa-fission' ] elif correction is None: mgxs_lib.mgxs_types = [ 'total', 'absorption', 'nu-fission', 'fission', - 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi' + 'consistent nu-scatter matrix', 'multiplicity matrix', 'chi', + 'kappa-fission' ] # Specify a "material" domain type for the cross section tally filters diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 2f5007fc9..c2effaa5d 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -665,10 +665,15 @@ void FlatSourceDomain::random_ray_tally() score = 1.0; break; + case SCORE_KAPPA_FISSION: + score = flux * volume * kappa_fission_[material * negroups_ + g] * + density_mult; + break; + default: fatal_error("Invalid score specified in tallies.xml. Only flux, " - "total, fission, nu-fission, and events are supported in " - "random ray mode."); + "total, fission, nu-fission, kappa-fission, and events " + "are supported in random ray mode."); break; } // Apply score to the appropriate tally bin @@ -1165,6 +1170,10 @@ void FlatSourceDomain::flatten_xs() } chi_.push_back(chi); + double kappa_fission = + m.get_xs(MgxsType::KAPPA_FISSION, g_out, NULL, NULL, NULL, t, a); + kappa_fission_.push_back(kappa_fission); + for (int g_in = 0; g_in < negroups_; g_in++) { double sigma_s = m.get_xs(MgxsType::NU_SCATTER, g_in, &g_out, NULL, NULL, t, a); @@ -1180,6 +1189,7 @@ void FlatSourceDomain::flatten_xs() nu_sigma_f_.push_back(0); sigma_f_.push_back(0); chi_.push_back(0); + kappa_fission_.push_back(0); for (int g_in = 0; g_in < negroups_; g_in++) { sigma_s_.push_back(0); } diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index 2b54ae2eb..7bab3a9b1 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -83,11 +83,12 @@ void validate_random_ray_inputs() case SCORE_FISSION: case SCORE_NU_FISSION: case SCORE_EVENTS: + case SCORE_KAPPA_FISSION: break; default: fatal_error( - "Invalid score specified. Only flux, total, fission, nu-fission, and " - "event scores are supported in random ray mode."); + "Invalid score specified. Only flux, total, fission, nu-fission, " + "kappa-fission, and event scores are supported in random ray mode."); } } diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/__init__.py b/tests/regression_tests/random_ray_auto_convert_kappa_fission/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat new file mode 100644 index 000000000..9f3a827f6 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat @@ -0,0 +1,73 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + + + 1 + + + 61 + kappa-fission + + + diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/results_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/results_true.dat new file mode 100644 index 000000000..27b32d787 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/results_true.dat @@ -0,0 +1,5 @@ +k-combined: +7.479770E-01 1.624548E-02 +tally 1: +2.965503E+08 +1.762157E+16 diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat new file mode 100644 index 000000000..edf68f7e2 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat @@ -0,0 +1,73 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + + + 1 + + + 97 + kappa-fission + + + diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/results_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/results_true.dat new file mode 100644 index 000000000..5a379db7e --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/results_true.dat @@ -0,0 +1,5 @@ +k-combined: +7.372542E-01 6.967831E-03 +tally 1: +2.909255E+08 +1.693395E+16 diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat new file mode 100644 index 000000000..edf68f7e2 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat @@ -0,0 +1,73 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + + + 1 + + + 97 + kappa-fission + + + diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/results_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/results_true.dat new file mode 100644 index 000000000..a60e5aa3c --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/results_true.dat @@ -0,0 +1,5 @@ +k-combined: +6.413334E-01 2.083132E-02 +tally 1: +2.541463E+08 +1.297259E+16 diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/test.py b/tests/regression_tests/random_ray_auto_convert_kappa_fission/test.py new file mode 100644 index 000000000..6decf165a --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/test.py @@ -0,0 +1,60 @@ +import os + +import openmc +from openmc.examples import pwr_pin_cell +from openmc import RegularMesh +from openmc.utility_funcs import change_directory +import pytest + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +@pytest.mark.parametrize("method", ["material_wise", "stochastic_slab", "infinite_medium"]) +def test_random_ray_auto_convert(method): + with change_directory(method): + openmc.reset_auto_ids() + + # Start with a normal continuous energy model + model = pwr_pin_cell() + + # Convert to a multi-group model + model.convert_to_multigroup( + method=method, groups='CASMO-2', nparticles=100, + overwrite_mgxs_library=False, mgxs_path="mgxs.h5" + ) + + # Convert to a random ray model + model.convert_to_random_ray() + + # Set the number of particles + model.settings.particles = 100 + + # Overlay a basic 2x2 mesh + n = 2 + mesh = RegularMesh() + mesh.dimension = (n, n) + bbox = model.geometry.bounding_box + mesh.lower_left = (bbox.lower_left[0], bbox.lower_left[1]) + mesh.upper_right = (bbox.upper_right[0], bbox.upper_right[1]) + model.settings.random_ray['source_region_meshes'] = [ + (mesh, [model.geometry.root_universe])] + + # Set the source shape to linear + model.settings.random_ray['source_shape'] = 'linear' + + # Set a material tally + t = openmc.Tally(name = 'KF Tally') + t.filters = [openmc.MaterialFilter(bins=1)] + t.scores = ['kappa-fission'] + model.tallies.append(t) + + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() From 5c502ddb3e3a4e2112b93d6afdfc7f0afbc85194 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Mon, 26 Jan 2026 11:09:58 -0600 Subject: [PATCH 214/373] Do not add radioactive Ta180 when calling add_element('Ta') (#3750) --- openmc/element.py | 2 -- tests/unit_tests/test_element.py | 4 ++-- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/openmc/element.py b/openmc/element.py index f1d8f5f24..5deede971 100644 --- a/openmc/element.py +++ b/openmc/element.py @@ -184,8 +184,6 @@ class Element(str): for nuclide in absent_nuclides: if nuclide in ['O17', 'O18'] and 'O16' in mutual_nuclides: abundances['O16'] += NATURAL_ABUNDANCE[nuclide] - elif nuclide == 'Ta180_m1' and 'Ta180' in library_nuclides: - abundances['Ta180'] = NATURAL_ABUNDANCE[nuclide] elif nuclide == 'Ta180_m1' and 'Ta181' in mutual_nuclides: abundances['Ta181'] += NATURAL_ABUNDANCE[nuclide] elif nuclide == 'W180' and 'W182' in mutual_nuclides: diff --git a/tests/unit_tests/test_element.py b/tests/unit_tests/test_element.py index d91cfaf6e..82e526ec3 100644 --- a/tests/unit_tests/test_element.py +++ b/tests/unit_tests/test_element.py @@ -45,11 +45,11 @@ def test_expand_no_isotopes(): def test_expand_ta(): - ref = {'Ta180': 0.01201, 'Ta181': 99.98799} + ref = {'Ta181': 100.0} element = openmc.Element('Ta') for isotope in element.expand(100.0, 'ao'): assert isotope[1] == approx(ref[isotope[0]]) - + def test_expand_exceptions(): """ Test that correct exceptions are raised for invalid input """ From db426b66ca6d40a7988f74bc0296e7a4a78a7d69 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 27 Jan 2026 07:06:36 +0100 Subject: [PATCH 215/373] Materials name persist when running depletion simulation (#3738) Co-authored-by: GuySten Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> Co-authored-by: Paul Romano --- docs/source/io_formats/depletion_results.rst | 1 + openmc/deplete/abc.py | 2 ++ openmc/deplete/openmc_operator.py | 11 ++++++++--- openmc/deplete/stepresult.py | 19 +++++++++++++++---- tests/dummy_operator.py | 2 +- tests/unit_tests/test_deplete_activation.py | 5 +++++ tests/unit_tests/test_deplete_decay.py | 5 +++++ tests/unit_tests/test_deplete_integrator.py | 6 ++++-- 8 files changed, 41 insertions(+), 10 deletions(-) diff --git a/docs/source/io_formats/depletion_results.rst b/docs/source/io_formats/depletion_results.rst index b2a726dad..7fb088268 100644 --- a/docs/source/io_formats/depletion_results.rst +++ b/docs/source/io_formats/depletion_results.rst @@ -34,6 +34,7 @@ The current version of the depletion results file format is 1.2. :Attributes: - **index** (*int*) -- Index used in results for this material - **volume** (*double*) -- Volume of this material in [cm^3] + - **name** (*char[]*) -- Name of this material **/nuclides//** diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index ee742f22b..056f7c273 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -209,6 +209,8 @@ class TransportOperator(ABC): simulation. full_burn_list : list of int All burnable materials in the geometry. + name_list : list of str + Material names corresponding to materials in burn_list """ def finalize(self): diff --git a/openmc/deplete/openmc_operator.py b/openmc/deplete/openmc_operator.py index 2d7694093..7928e89ee 100644 --- a/openmc/deplete/openmc_operator.py +++ b/openmc/deplete/openmc_operator.py @@ -211,7 +211,7 @@ class OpenMCOperator(TransportOperator): "section data.") warn(msg) if mat.depletable: - burnable_mats.add(str(mat.id)) + burnable_mats.add((str(mat.id), mat.name)) if mat.volume is None: if mat.name is None: msg = ("Volume not specified for depletable material " @@ -229,9 +229,12 @@ class OpenMCOperator(TransportOperator): "No depletable materials were found in the model.") # Sort the sets - burnable_mats = sorted(burnable_mats, key=int) + burnable_mats = sorted(burnable_mats, key=lambda x: int(x[0])) model_nuclides = sorted(model_nuclides) + # Store material names for later use + burnable_mats, self.name_list = zip(*burnable_mats) + # Construct a global nuclide dictionary, burned first nuclides = list(self.chain.nuclide_dict) for nuc in model_nuclides: @@ -541,6 +544,8 @@ class OpenMCOperator(TransportOperator): A list of all material IDs to be burned. Used for sorting the simulation. full_burn_list : list List of all burnable material IDs + name_list : list of str + Material names corresponding to materials in burn_list """ nuc_list = self.number.burnable_nuclides @@ -554,4 +559,4 @@ class OpenMCOperator(TransportOperator): volume_list = comm.allgather(volume) volume = {k: v for d in volume_list for k, v in d.items()} - return volume, nuc_list, burn_list, self.burnable_mats + return volume, nuc_list, burn_list, self.burnable_mats, self.name_list diff --git a/openmc/deplete/stepresult.py b/openmc/deplete/stepresult.py index ff39e9acb..27420246f 100644 --- a/openmc/deplete/stepresult.py +++ b/openmc/deplete/stepresult.py @@ -70,6 +70,7 @@ class StepResult: self.index_mat = None self.index_nuc = None self.mat_to_hdf5_ind = None + self.name_list = None self.data = None @@ -138,7 +139,7 @@ class StepResult: def n_hdf5_mats(self): return len(self.mat_to_hdf5_ind) - def allocate(self, volume, nuc_list, burn_list, full_burn_list): + def allocate(self, volume, nuc_list, burn_list, full_burn_list, name_list=None): """Allocate memory for depletion step data Parameters @@ -151,12 +152,15 @@ class StepResult: A list of all mat IDs to be burned. Used for sorting the simulation. full_burn_list : list of str List of all burnable material IDs + name_list : list of str, optional + Material names corresponding to materials in burn_list """ self.volume = copy.deepcopy(volume) self.index_nuc = {nuc: i for i, nuc in enumerate(nuc_list)} self.index_mat = {mat: i for i, mat in enumerate(burn_list)} self.mat_to_hdf5_ind = {mat: i for i, mat in enumerate(full_burn_list)} + self.mat_to_name = dict(zip(burn_list, name_list)) if name_list is not None else {} # Create storage array self.data = np.zeros((self.n_mat, self.n_nuc)) @@ -184,7 +188,7 @@ class StepResult: # Direct transfer direct_attrs = ("time", "k", "source_rate", "index_nuc", - "mat_to_hdf5_ind", "proc_time") + "mat_to_hdf5_ind", "mat_to_name", "proc_time") for attr in direct_attrs: setattr(new, attr, getattr(self, attr)) # Get applicable slice of data @@ -223,6 +227,8 @@ class StepResult: f'mat_id {mat_id} not found in StepResult. Available mat_id ' f'values are {list(self.volume.keys())}' ) from e + if mat_id in self.mat_to_name: + material.name = self.mat_to_name[mat_id] for nuc, _ in sorted(self.index_nuc.items(), key=lambda x: x[1]): atoms = self[mat_id, nuc] if atoms <= 0.0: @@ -313,6 +319,8 @@ class StepResult: mat_single_group = mat_group.create_group(mat) mat_single_group.attrs["index"] = self.mat_to_hdf5_ind[mat] mat_single_group.attrs["volume"] = self.volume[mat] + if mat in self.mat_to_name: + mat_single_group.attrs["name"] = self.mat_to_name[mat] nuc_group = handle.create_group("nuclides") @@ -495,6 +503,7 @@ class StepResult: results.volume = {} results.index_mat = {} results.index_nuc = {} + results.mat_to_name = {} rxn_nuc_to_ind = {} rxn_to_ind = {} @@ -504,6 +513,8 @@ class StepResult: results.volume[mat] = vol results.index_mat[mat] = ind + if "name" in mat_handle.attrs: + results.mat_to_name[mat] = mat_handle.attrs["name"] for nuc, nuc_handle in handle["/nuclides"].items(): ind_atom = nuc_handle.attrs["atom number index"] @@ -569,11 +580,11 @@ class StepResult: .. versionadded:: 0.14.0 """ # Get indexing terms - vol_dict, nuc_list, burn_list, full_burn_list = op.get_results_info() + vol_dict, nuc_list, burn_list, full_burn_list, name_list = op.get_results_info() # Create results results = StepResult() - results.allocate(vol_dict, nuc_list, burn_list, full_burn_list) + results.allocate(vol_dict, nuc_list, burn_list, full_burn_list, name_list) n_mat = len(burn_list) diff --git a/tests/dummy_operator.py b/tests/dummy_operator.py index 1bb00129d..9595765d7 100644 --- a/tests/dummy_operator.py +++ b/tests/dummy_operator.py @@ -243,4 +243,4 @@ class DummyOperator(TransportOperator): Maps cell name to index in global geometry. """ - return self.volume, self.nuc_list, self.local_mats, self.burnable_mats + return self.volume, self.nuc_list, self.local_mats, self.burnable_mats, {"1": ""} diff --git a/tests/unit_tests/test_deplete_activation.py b/tests/unit_tests/test_deplete_activation.py index eace1976e..2f1713880 100644 --- a/tests/unit_tests/test_deplete_activation.py +++ b/tests/unit_tests/test_deplete_activation.py @@ -113,6 +113,11 @@ def test_activation(run_in_tmpdir, model, reaction_rate_mode, reaction_rate_opts assert atoms[0] == pytest.approx(n0) assert atoms[1] / atoms[0] == pytest.approx(0.5, rel=tolerance) + # Check that material name is preserved in depletion results + step_result = results[0] + mat_from_results = step_result.get_material(f"{w.id}") + assert mat_from_results.name == 'tungsten' + def test_decay(run_in_tmpdir): """Test decay-only timesteps where no transport solve is performed""" diff --git a/tests/unit_tests/test_deplete_decay.py b/tests/unit_tests/test_deplete_decay.py index 6e7b0b101..db96fcbe2 100644 --- a/tests/unit_tests/test_deplete_decay.py +++ b/tests/unit_tests/test_deplete_decay.py @@ -82,3 +82,8 @@ def test_deplete_decay_step_fissionable(run_in_tmpdir): _, u238 = results.get_atoms(f"{mat.id}", "U238") assert u238[1] == pytest.approx(original_atoms) + + # Check that material name is preserved in depletion results + step_result = results[0] + mat_from_results = step_result.get_material(f"{mat.id}") + assert mat_from_results.name == 'I do not decay.' diff --git a/tests/unit_tests/test_deplete_integrator.py b/tests/unit_tests/test_deplete_integrator.py index 6463eaa20..558cb434b 100644 --- a/tests/unit_tests/test_deplete_integrator.py +++ b/tests/unit_tests/test_deplete_integrator.py @@ -59,8 +59,9 @@ def test_results_save(run_in_tmpdir): burn_list = full_burn_list[2*comm.rank: 2*comm.rank + 2] nuc_list = ["na", "nb"] + name_list = {mat: "" for mat in full_burn_list} op.get_results_info.return_value = ( - vol_dict, nuc_list, burn_list, full_burn_list) + vol_dict, nuc_list, burn_list, full_burn_list, name_list) # Construct end-of-step concentrations x1 = [rng.random(2), rng.random(2)] @@ -130,7 +131,8 @@ def test_results_save_without_rates(run_in_tmpdir): vol_dict = {"0": 1.0} nuc_list = ["na"] burn_list = ["0"] - op.get_results_info.return_value = (vol_dict, nuc_list, burn_list, burn_list) + name_list = {mat: "" for mat in burn_list} + op.get_results_info.return_value = (vol_dict, nuc_list, burn_list, burn_list, name_list) x = [np.array([1.0])] rates = ReactionRates(burn_list, nuc_list, ["ra"]) From 008d58460779c896342d59265390c76bee762d49 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 28 Jan 2026 10:02:02 +0200 Subject: [PATCH 216/373] Warn users when setting undefined attributes in ```openmc.Settings``` (#3746) Co-authored-by: Paul Romano --- openmc/settings.py | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/openmc/settings.py b/openmc/settings.py index a022b045f..3cf662e31 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -4,13 +4,14 @@ import itertools from math import ceil from numbers import Integral, Real from pathlib import Path +import traceback import lxml.etree as ET import warnings import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike -from openmc.stats.multivariate import MeshSpatial, Box, PolarAzimuthal, Isotropic +from openmc.stats.multivariate import MeshSpatial from ._xml import clean_indentation, get_elem_list, get_text from .mesh import _read_meshes, RegularMesh, MeshBase from .source import SourceBase, MeshSource, IndependentSource @@ -467,6 +468,16 @@ class Settings: for key, value in kwargs.items(): setattr(self, key, value) + def __setattr__(self, name: str, value): + if not name.startswith('_'): + try: + getattr(self, name) + except AttributeError as e: + msg, = traceback.format_exception_only(e) + msg = msg.strip().split(maxsplit=1)[-1] + warnings.warn(msg, stacklevel=2) + super().__setattr__(name, value) + @property def run_mode(self) -> str: return self._run_mode.value From f7a734189a79c329363495b0ef6aa730424443d7 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 29 Jan 2026 01:20:48 -0600 Subject: [PATCH 217/373] Optionally compute bounding boxes in Mesh.material_volumes (#3731) --- include/openmc/capi.h | 2 +- include/openmc/mesh.h | 38 ++++++- openmc/deplete/r2s.py | 45 ++++----- openmc/lib/mesh.py | 28 ++++- openmc/mesh.py | 82 ++++++++++++--- src/mesh.cpp | 185 +++++++++++++++++++++++++++++++--- tests/unit_tests/test_mesh.py | 92 +++++++++++++++++ 7 files changed, 413 insertions(+), 59 deletions(-) diff --git a/include/openmc/capi.h b/include/openmc/capi.h index d8041ef41..749dc98a0 100644 --- a/include/openmc/capi.h +++ b/include/openmc/capi.h @@ -116,7 +116,7 @@ int openmc_mesh_set_id(int32_t index, int32_t id); int openmc_mesh_get_n_elements(int32_t index, size_t* n); int openmc_mesh_get_volumes(int32_t index, double* volumes); int openmc_mesh_material_volumes(int32_t index, int nx, int ny, int nz, - int max_mats, int32_t* materials, double* volumes); + int max_mats, int32_t* materials, double* volumes, double* bboxes); int openmc_meshsurface_filter_get_mesh(int32_t index, int32_t* index_mesh); int openmc_meshsurface_filter_set_mesh(int32_t index, int32_t index_mesh); int openmc_new_filter(const char* type, int32_t* index); diff --git a/include/openmc/mesh.h b/include/openmc/mesh.h index 2936d3ab1..5dc327fe3 100644 --- a/include/openmc/mesh.h +++ b/include/openmc/mesh.h @@ -88,8 +88,12 @@ namespace detail { class MaterialVolumes { public: + MaterialVolumes(int32_t* mats, double* vols, double* bboxes, int table_size) + : materials_(mats), volumes_(vols), bboxes_(bboxes), table_size_(table_size) + {} + MaterialVolumes(int32_t* mats, double* vols, int table_size) - : materials_(mats), volumes_(vols), table_size_(table_size) + : MaterialVolumes(mats, vols, nullptr, table_size) {} //! Add volume for a given material in a mesh element @@ -97,8 +101,11 @@ public: //! \param[in] index_elem Index of the mesh element //! \param[in] index_material Index of the material within the model //! \param[in] volume Volume to add - void add_volume(int index_elem, int index_material, double volume); - void add_volume_unsafe(int index_elem, int index_material, double volume); + //! \param[in] bbox Bounding box to union into the result (optional) + void add_volume(int index_elem, int index_material, double volume, + const BoundingBox* bbox = nullptr); + void add_volume_unsafe(int index_elem, int index_material, double volume, + const BoundingBox* bbox = nullptr); // Accessors int32_t& materials(int i, int j) { return materials_[i * table_size_ + j]; } @@ -113,11 +120,23 @@ public: return volumes_[i * table_size_ + j]; } + double& bboxes(int i, int j, int k) + { + return bboxes_[(i * table_size_ + j) * 6 + k]; + } + const double& bboxes(int i, int j, int k) const + { + return bboxes_[(i * table_size_ + j) * 6 + k]; + } + + bool has_bboxes() const { return bboxes_ != nullptr; } + bool table_full() const { return table_full_; } private: int32_t* materials_; //!< material index (bins, table_size) double* volumes_; //!< volume in [cm^3] (bins, table_size) + double* bboxes_; //!< bounding boxes (bins, table_size, 6) int table_size_; //!< Size of hash table for each mesh element bool table_full_ {false}; //!< Whether the hash table is full }; @@ -240,6 +259,19 @@ public: void material_volumes(int nx, int ny, int nz, int max_materials, int32_t* materials, double* volumes) const; + //! Determine volume and bounding boxes of materials within each mesh element + // + //! \param[in] nx Number of samples in x direction + //! \param[in] ny Number of samples in y direction + //! \param[in] nz Number of samples in z direction + //! \param[in] max_materials Maximum number of materials in a single mesh + //! element + //! \param[inout] materials Array storing material indices + //! \param[inout] volumes Array storing volumes + //! \param[inout] bboxes Array storing bounding boxes (n_elems, table_size, 6) + void material_volumes(int nx, int ny, int nz, int max_materials, + int32_t* materials, double* volumes, double* bboxes) const; + //! Determine bounding box of mesh // //! \return Bounding box of mesh diff --git a/openmc/deplete/r2s.py b/openmc/deplete/r2s.py index 97277cbda..57bbe437f 100644 --- a/openmc/deplete/r2s.py +++ b/openmc/deplete/r2s.py @@ -269,6 +269,7 @@ class R2SManager: # Compute material volume fractions on the mesh if mat_vol_kwargs is None: mat_vol_kwargs = {} + mat_vol_kwargs.setdefault('bounding_boxes', True) self.results['mesh_material_volumes'] = mmv = comm.bcast( self.domains.material_volumes(self.neutron_model, **mat_vol_kwargs)) @@ -539,14 +540,15 @@ class R2SManager: def get_decay_photon_source_mesh( self, time_index: int = -1 - ) -> list[openmc.MeshSource]: + ) -> list[openmc.IndependentSource]: """Create decay photon source for a mesh-based calculation. - This function creates N :class:`MeshSource` objects where N is the - maximum number of unique materials that appears in a single mesh - element. For each mesh element-material combination, and - IndependentSource instance is created with a spatial constraint limited - the sampled decay photons to the correct region. + For each mesh element-material combination, an + :class:`~openmc.IndependentSource` is created with a + :class:`~openmc.stats.Box` spatial distribution based on the bounding + box of the material within the mesh element. A material constraint is + also applied so that sampled source sites are limited to the correct + region. When the photon transport model is different from the neutron model, the photon MeshMaterialVolumes is used to determine whether an (element, @@ -559,19 +561,15 @@ class R2SManager: Returns ------- - list of openmc.MeshSource - A list of MeshSource objects, each containing IndependentSource - instances for the decay photons in the corresponding mesh element. + list of openmc.IndependentSource + A list of IndependentSource objects for the decay photons, one for + each mesh element-material combination with non-zero source strength. """ mat_dict = self.neutron_model._get_all_materials() - # Some MeshSource objects will have empty positions; create a "null source" - # that is used for this case - null_source = openmc.IndependentSource(particle='photon', strength=0.0) - - # List to hold sources for each MeshSource (length = N) - source_lists = [] + # List to hold all sources + sources = [] # Index in the overall list of activated materials index_mat = 0 @@ -594,7 +592,7 @@ class R2SManager: if mat_id is not None } - for j, (mat_id, _) in enumerate(mat_vols.by_element(index_elem)): + for mat_id, _, bbox in mat_vols.by_element(index_elem, include_bboxes=True): # Skip void volume if mat_id is None: continue @@ -604,30 +602,27 @@ class R2SManager: index_mat += 1 continue - # Check whether a new MeshSource object is needed - if j >= len(source_lists): - source_lists.append([null_source]*n_elements) - # Get activated material composition original_mat = materials[index_mat] activated_mat = results[time_index].get_material(str(original_mat.id)) - # Create decay photon source source + # Create decay photon source energy = activated_mat.get_decay_photon_energy() if energy is not None: strength = energy.integral() - source_lists[j][index_elem] = openmc.IndependentSource( + space = openmc.stats.Box(*bbox) + sources.append(openmc.IndependentSource( + space=space, energy=energy, particle='photon', strength=strength, constraints={'domains': [mat_dict[mat_id]]} - ) + )) # Increment index of activated material index_mat += 1 - # Return list of mesh sources - return [openmc.MeshSource(self.domains, sources) for sources in source_lists] + return sources def load_results(self, path: PathLike): """Load results from a previous R2S calculation. diff --git a/openmc/lib/mesh.py b/openmc/lib/mesh.py index 3a720f98a..19e6f74d7 100644 --- a/openmc/lib/mesh.py +++ b/openmc/lib/mesh.py @@ -1,5 +1,5 @@ from collections.abc import Mapping, Sequence -from ctypes import (c_int, c_int32, c_char_p, c_double, POINTER, +from ctypes import (c_int, c_int32, c_char_p, c_double, POINTER, c_void_p, create_string_buffer, c_size_t) from math import sqrt import sys @@ -47,7 +47,8 @@ _dll.openmc_mesh_bounding_box.argtypes = [ _dll.openmc_mesh_bounding_box.restype = c_int _dll.openmc_mesh_bounding_box.errcheck = _error_handler _dll.openmc_mesh_material_volumes.argtypes = [ - c_int32, c_int, c_int, c_int, c_int, arr_2d_int32, arr_2d_double] + c_int32, c_int, c_int, c_int, c_int, arr_2d_int32, arr_2d_double, + c_void_p] _dll.openmc_mesh_material_volumes.restype = c_int _dll.openmc_mesh_material_volumes.errcheck = _error_handler _dll.openmc_mesh_get_plot_bins.argtypes = [ @@ -188,6 +189,7 @@ class Mesh(_FortranObjectWithID): n_samples: int | tuple[int, int, int] = 10_000, max_materials: int = 4, output: bool = True, + bounding_boxes: bool = False, ) -> MeshMaterialVolumes: """Determine volume of materials in each mesh element. @@ -213,6 +215,11 @@ class Mesh(_FortranObjectWithID): Estimated maximum number of materials in any given mesh element. output : bool, optional Whether or not to show output. + bounding_boxes : bool, optional + Whether or not to compute an axis-aligned bounding box for each + (mesh element, material) combination. When enabled, the bounding + box encloses the ray-estimator prisms used for the volume + estimation. Returns ------- @@ -243,23 +250,36 @@ class Mesh(_FortranObjectWithID): table_size = slot_factor*max_materials materials = np.full((n, table_size), EMPTY_SLOT, dtype=np.int32) volumes = np.zeros((n, table_size), dtype=np.float64) + bboxes = None + if bounding_boxes: + bboxes = np.empty((n, table_size, 6), dtype=np.float64) + bboxes[..., 0:3] = np.inf + bboxes[..., 3:6] = -np.inf # Run material volume calculation while True: try: + bboxes_ptr = None + if bboxes is not None: + bboxes_ptr = bboxes.ctypes.data_as(POINTER(c_double)) with quiet_dll(output): _dll.openmc_mesh_material_volumes( - self._index, nx, ny, nz, table_size, materials, volumes) + self._index, nx, ny, nz, table_size, materials, + volumes, bboxes_ptr) except AllocationError: # Increase size of result array and try again table_size *= 2 materials = np.full((n, table_size), EMPTY_SLOT, dtype=np.int32) volumes = np.zeros((n, table_size), dtype=np.float64) + if bounding_boxes: + bboxes = np.empty((n, table_size, 6), dtype=np.float64) + bboxes[..., 0:3] = np.inf + bboxes[..., 3:6] = -np.inf else: # If no error, break out of loop break - return MeshMaterialVolumes(materials, volumes) + return MeshMaterialVolumes(materials, volumes, bboxes) def get_plot_bins( self, diff --git a/openmc/mesh.py b/openmc/mesh.py index 12e879810..efe1c20a1 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -17,6 +17,7 @@ import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike from openmc.utility_funcs import change_directory +from .bounding_box import BoundingBox from ._xml import get_elem_list, get_text from .mixin import IDManagerMixin from .surface import _BOUNDARY_TYPES @@ -40,6 +41,11 @@ class MeshMaterialVolumes(Mapping): Array of shape (elements, max_materials) storing material IDs volumes : numpy.ndarray Array of shape (elements, max_materials) storing material volumes + bboxes : numpy.ndarray, optional + Array of shape (elements, max_materials, 6) storing axis-aligned + bounding boxes for each (element, material) combination with ordering + (xmin, ymin, zmin, xmax, ymax, zmax). Bounding boxes enclose the + ray-estimator prisms used to compute volumes. See Also -------- @@ -64,9 +70,30 @@ class MeshMaterialVolumes(Mapping): [(2, 31.87963824195591), (1, 6.129949130817542)] """ - def __init__(self, materials: np.ndarray, volumes: np.ndarray): + def __init__( + self, + materials: np.ndarray, + volumes: np.ndarray, + bboxes: np.ndarray | None = None + ): self._materials = materials self._volumes = volumes + self._bboxes = bboxes + + if self._bboxes is not None: + if self._bboxes.shape[:2] != self._materials.shape: + raise ValueError( + 'bboxes must have shape (elements, max_materials, 6) ' + 'matching materials/volumes.' + ) + if self._bboxes.shape[2] != 6: + raise ValueError( + 'bboxes must have shape (elements, max_materials, 6).' + ) + + @property + def has_bounding_boxes(self) -> bool: + return self._bboxes is not None @property def num_elements(self) -> int: @@ -92,7 +119,11 @@ class MeshMaterialVolumes(Mapping): volumes[indices] = self._volumes[indices, i] return volumes - def by_element(self, index_elem: int) -> list[tuple[int | None, float]]: + def by_element( + self, + index_elem: int, + include_bboxes: bool = False + ) -> list[tuple[int | None, float] | tuple[int | None, float, BoundingBox | None]]: """Get a list of volumes for each material within a specific element. Parameters @@ -102,15 +133,32 @@ class MeshMaterialVolumes(Mapping): Returns ------- - list of tuple of (material ID, volume) + list of tuple + If ``include_bboxes`` is False (default), returns tuples of + (material ID, volume). If ``include_bboxes`` is True, returns + tuples of (material ID, volume, bounding box). """ table_size = self._volumes.shape[1] - return [ - (m if m > -1 else None, self._volumes[index_elem, i]) - for i in range(table_size) - if (m := self._materials[index_elem, i]) != -2 - ] + if include_bboxes and self._bboxes is None: + raise ValueError('Bounding boxes were not computed for this object.') + + results = [] + for i in range(table_size): + m = self._materials[index_elem, i] + if m == -2: + continue + mat_id = m if m > -1 else None + vol = self._volumes[index_elem, i] + + if include_bboxes: + vals = self._bboxes[index_elem, i] + bbox = BoundingBox(vals[0:3], vals[3:6]) + results.append((mat_id, vol, bbox)) + else: + results.append((mat_id, vol)) + + return results def save(self, filename: PathLike): """Save material volumes to a .npz file. @@ -120,8 +168,10 @@ class MeshMaterialVolumes(Mapping): filename : path-like Filename where data will be saved """ - np.savez_compressed( - filename, materials=self._materials, volumes=self._volumes) + kwargs = {'materials': self._materials, 'volumes': self._volumes} + if self._bboxes is not None: + kwargs['bboxes'] = self._bboxes + np.savez_compressed(filename, **kwargs) @classmethod def from_npz(cls, filename: PathLike) -> MeshMaterialVolumes: @@ -134,7 +184,8 @@ class MeshMaterialVolumes(Mapping): """ filedata = np.load(filename) - return cls(filedata['materials'], filedata['volumes']) + bboxes = filedata['bboxes'] if 'bboxes' in filedata.files else None + return cls(filedata['materials'], filedata['volumes'], bboxes) class MeshBase(IDManagerMixin, ABC): @@ -387,6 +438,7 @@ class MeshBase(IDManagerMixin, ABC): model: openmc.Model, n_samples: int | tuple[int, int, int] = 10_000, max_materials: int = 4, + bounding_boxes: bool = False, **kwargs ) -> MeshMaterialVolumes: """Determine volume of materials in each mesh element. @@ -409,6 +461,11 @@ class MeshBase(IDManagerMixin, ABC): the x, y, and z dimensions. max_materials : int, optional Estimated maximum number of materials in any given mesh element. + bounding_boxes : bool, optional + Whether to compute an axis-aligned bounding box for each + (mesh element, material) combination. When enabled, the bounding + box encloses the ray-estimator prisms used for the volume + estimation. **kwargs : dict Keyword arguments passed to :func:`openmc.lib.init` @@ -440,7 +497,8 @@ class MeshBase(IDManagerMixin, ABC): # Compute material volumes volumes = mesh.material_volumes( - n_samples, max_materials, output=kwargs['output']) + n_samples, max_materials, output=kwargs['output'], + bounding_boxes=bounding_boxes) # Restore original tallies model.tallies = original_tallies diff --git a/src/mesh.cpp b/src/mesh.cpp index 6ee15b9c1..0b45774ff 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -1,6 +1,8 @@ #include "openmc/mesh.h" #include // for copy, equal, min, min_element #include +#include // for uint64_t +#include // for memcpy #define _USE_MATH_DEFINES // to make M_PI declared in Intel and MSVC compilers #include // for ceil #include // for size_t @@ -140,6 +142,63 @@ inline bool atomic_cas_int32(int32_t* ptr, int32_t& expected, int32_t desired) #endif } +// Helper function equivalent to std::bit_cast in C++20 +template +inline To bit_cast_value(const From& value) +{ + To out; + std::memcpy(&out, &value, sizeof(To)); + return out; +} + +inline void atomic_update_double(double* ptr, double value, bool is_min) +{ +#if defined(__GNUC__) || defined(__clang__) + using may_alias_uint64_t [[gnu::may_alias]] = uint64_t; + auto* bits_ptr = reinterpret_cast(ptr); + uint64_t current_bits = __atomic_load_n(bits_ptr, __ATOMIC_SEQ_CST); + double current = bit_cast_value(current_bits); + while (is_min ? (value < current) : (value > current)) { + uint64_t desired_bits = bit_cast_value(value); + uint64_t expected_bits = current_bits; + if (__atomic_compare_exchange_n(bits_ptr, &expected_bits, desired_bits, + false, __ATOMIC_SEQ_CST, __ATOMIC_SEQ_CST)) { + return; + } + current_bits = expected_bits; + current = bit_cast_value(current_bits); + } + +#elif defined(_MSC_VER) + auto* bits_ptr = reinterpret_cast(ptr); + long long current_bits = *bits_ptr; + double current = bit_cast_value(current_bits); + while (is_min ? (value < current) : (value > current)) { + long long desired_bits = bit_cast_value(value); + long long old_bits = + _InterlockedCompareExchange64(bits_ptr, desired_bits, current_bits); + if (old_bits == current_bits) { + return; + } + current_bits = old_bits; + current = bit_cast_value(current_bits); + } + +#else +#error "No compare-and-swap implementation available for this compiler." +#endif +} + +inline void atomic_max_double(double* ptr, double value) +{ + atomic_update_double(ptr, value, false); +} + +inline void atomic_min_double(double* ptr, double value) +{ + atomic_update_double(ptr, value, true); +} + namespace detail { //============================================================================== @@ -147,7 +206,7 @@ namespace detail { //============================================================================== void MaterialVolumes::add_volume( - int index_elem, int index_material, double volume) + int index_elem, int index_material, double volume, const BoundingBox* bbox) { // This method handles adding elements to the materials hash table, // implementing open addressing with linear probing. Consistency across @@ -166,10 +225,18 @@ void MaterialVolumes::add_volume( // Non-atomic read of current material int32_t current_val = *slot_ptr; - // Found the desired material; accumulate volume + // Found the desired material; accumulate volume and bbox if (current_val == index_material) { #pragma omp atomic this->volumes(index_elem, slot) += volume; + if (bbox) { + atomic_min_double(&this->bboxes(index_elem, slot, 0), bbox->min.x); + atomic_min_double(&this->bboxes(index_elem, slot, 1), bbox->min.y); + atomic_min_double(&this->bboxes(index_elem, slot, 2), bbox->min.z); + atomic_max_double(&this->bboxes(index_elem, slot, 3), bbox->max.x); + atomic_max_double(&this->bboxes(index_elem, slot, 4), bbox->max.y); + atomic_max_double(&this->bboxes(index_elem, slot, 5), bbox->max.z); + } return; } @@ -185,6 +252,14 @@ void MaterialVolumes::add_volume( if (claimed_slot || (expected_val == index_material)) { #pragma omp atomic this->volumes(index_elem, slot) += volume; + if (bbox) { + atomic_min_double(&this->bboxes(index_elem, slot, 0), bbox->min.x); + atomic_min_double(&this->bboxes(index_elem, slot, 1), bbox->min.y); + atomic_min_double(&this->bboxes(index_elem, slot, 2), bbox->min.z); + atomic_max_double(&this->bboxes(index_elem, slot, 3), bbox->max.x); + atomic_max_double(&this->bboxes(index_elem, slot, 4), bbox->max.y); + atomic_max_double(&this->bboxes(index_elem, slot, 5), bbox->max.z); + } return; } } @@ -195,7 +270,7 @@ void MaterialVolumes::add_volume( } void MaterialVolumes::add_volume_unsafe( - int index_elem, int index_material, double volume) + int index_elem, int index_material, double volume, const BoundingBox* bbox) { // Linear probe for (int attempt = 0; attempt < table_size_; ++attempt) { @@ -207,9 +282,23 @@ void MaterialVolumes::add_volume_unsafe( // Read current material int32_t current_val = this->materials(index_elem, slot); - // Found the desired material; accumulate volume + // Found the desired material; accumulate volume and bbox if (current_val == index_material) { this->volumes(index_elem, slot) += volume; + if (bbox) { + this->bboxes(index_elem, slot, 0) = + std::min(this->bboxes(index_elem, slot, 0), bbox->min.x); + this->bboxes(index_elem, slot, 1) = + std::min(this->bboxes(index_elem, slot, 1), bbox->min.y); + this->bboxes(index_elem, slot, 2) = + std::min(this->bboxes(index_elem, slot, 2), bbox->min.z); + this->bboxes(index_elem, slot, 3) = + std::max(this->bboxes(index_elem, slot, 3), bbox->max.x); + this->bboxes(index_elem, slot, 4) = + std::max(this->bboxes(index_elem, slot, 4), bbox->max.y); + this->bboxes(index_elem, slot, 5) = + std::max(this->bboxes(index_elem, slot, 5), bbox->max.z); + } return; } @@ -217,6 +306,20 @@ void MaterialVolumes::add_volume_unsafe( if (current_val == EMPTY) { this->materials(index_elem, slot) = index_material; this->volumes(index_elem, slot) += volume; + if (bbox) { + this->bboxes(index_elem, slot, 0) = + std::min(this->bboxes(index_elem, slot, 0), bbox->min.x); + this->bboxes(index_elem, slot, 1) = + std::min(this->bboxes(index_elem, slot, 1), bbox->min.y); + this->bboxes(index_elem, slot, 2) = + std::min(this->bboxes(index_elem, slot, 2), bbox->min.z); + this->bboxes(index_elem, slot, 3) = + std::max(this->bboxes(index_elem, slot, 3), bbox->max.x); + this->bboxes(index_elem, slot, 4) = + std::max(this->bboxes(index_elem, slot, 4), bbox->max.y); + this->bboxes(index_elem, slot, 5) = + std::max(this->bboxes(index_elem, slot, 5), bbox->max.z); + } return; } } @@ -333,6 +436,12 @@ vector Mesh::volumes() const void Mesh::material_volumes(int nx, int ny, int nz, int table_size, int32_t* materials, double* volumes) const +{ + this->material_volumes(nx, ny, nz, table_size, materials, volumes, nullptr); +} + +void Mesh::material_volumes(int nx, int ny, int nz, int table_size, + int32_t* materials, double* volumes, double* bboxes) const { if (mpi::master) { header("MESH MATERIAL VOLUMES CALCULATION", 7); @@ -351,7 +460,8 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, timer.start(); // Create object for keeping track of materials/volumes - detail::MaterialVolumes result(materials, volumes, table_size); + detail::MaterialVolumes result(materials, volumes, bboxes, table_size); + bool compute_bboxes = bboxes != nullptr; // Determine bounding box auto bbox = this->bounding_box(); @@ -370,8 +480,8 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, #pragma omp parallel { // Preallocate vector for mesh indices and length fractions and particle - std::vector bins; - std::vector length_fractions; + vector bins; + vector length_fractions; Particle p; SourceSite site; @@ -453,12 +563,36 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, if (i_material != C_NONE) { i_material = model::materials[i_material]->id(); } + double cumulative_frac = 0.0; for (int i_bin = 0; i_bin < bins.size(); i_bin++) { int mesh_index = bins[i_bin]; double length = distance * length_fractions[i_bin]; + double volume = length * d1 * d2; - // Add volume to result - result.add_volume(mesh_index, i_material, length * d1 * d2); + if (compute_bboxes) { + double axis_start = r0[axis] + distance * cumulative_frac; + double axis_end = axis_start + length; + cumulative_frac += length_fractions[i_bin]; + + Position contrib_min = site.r; + Position contrib_max = site.r; + + contrib_min[ax1] = site.r[ax1] - 0.5 * d1; + contrib_max[ax1] = site.r[ax1] + 0.5 * d1; + contrib_min[ax2] = site.r[ax2] - 0.5 * d2; + contrib_max[ax2] = site.r[ax2] + 0.5 * d2; + contrib_min[axis] = std::min(axis_start, axis_end); + contrib_max[axis] = std::max(axis_start, axis_end); + + BoundingBox contrib_bbox {contrib_min, contrib_max}; + contrib_bbox &= bbox; + + result.add_volume( + mesh_index, i_material, volume, &contrib_bbox); + } else { + // Add volume to result + result.add_volume(mesh_index, i_material, volume); + } } if (distance == max_distance) @@ -505,10 +639,15 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, // Combine results from multiple MPI processes if (mpi::n_procs > 1) { int total = this->n_bins() * table_size; + int total_bbox = total * 6; if (mpi::master) { // Allocate temporary buffer for receiving data - std::vector mats(total); - std::vector vols(total); + vector mats(total); + vector vols(total); + vector recv_bboxes; + if (compute_bboxes) { + recv_bboxes.resize(total_bbox); + } for (int i = 1; i < mpi::n_procs; ++i) { // Receive material indices and volumes from process i @@ -516,6 +655,10 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, MPI_STATUS_IGNORE); MPI_Recv(vols.data(), total, MPI_DOUBLE, i, i, mpi::intracomm, MPI_STATUS_IGNORE); + if (compute_bboxes) { + MPI_Recv(recv_bboxes.data(), total_bbox, MPI_DOUBLE, i, i, + mpi::intracomm, MPI_STATUS_IGNORE); + } // Combine with existing results; we can call thread unsafe version of // add_volume because each thread is operating on a different element @@ -524,7 +667,18 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, for (int k = 0; k < table_size; ++k) { int index = index_elem * table_size + k; if (mats[index] != EMPTY) { - result.add_volume_unsafe(index_elem, mats[index], vols[index]); + if (compute_bboxes) { + int bbox_index = index * 6; + BoundingBox slot_bbox { + {recv_bboxes[bbox_index + 0], recv_bboxes[bbox_index + 1], + recv_bboxes[bbox_index + 2]}, + {recv_bboxes[bbox_index + 3], recv_bboxes[bbox_index + 4], + recv_bboxes[bbox_index + 5]}}; + result.add_volume_unsafe( + index_elem, mats[index], vols[index], &slot_bbox); + } else { + result.add_volume_unsafe(index_elem, mats[index], vols[index]); + } } } } @@ -533,6 +687,9 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, // Send material indices and volumes to process 0 MPI_Send(materials, total, MPI_INT32_T, 0, mpi::rank, mpi::intracomm); MPI_Send(volumes, total, MPI_DOUBLE, 0, mpi::rank, mpi::intracomm); + if (compute_bboxes) { + MPI_Send(bboxes, total_bbox, MPI_DOUBLE, 0, mpi::rank, mpi::intracomm); + } } } @@ -2428,14 +2585,14 @@ extern "C" int openmc_mesh_bounding_box(int32_t index, double* ll, double* ur) } extern "C" int openmc_mesh_material_volumes(int32_t index, int nx, int ny, - int nz, int table_size, int32_t* materials, double* volumes) + int nz, int table_size, int32_t* materials, double* volumes, double* bboxes) { if (int err = check_mesh(index)) return err; try { model::meshes[index]->material_volumes( - nx, ny, nz, table_size, materials, volumes); + nx, ny, nz, table_size, materials, volumes, bboxes); } catch (const std::exception& e) { set_errmsg(e.what()); if (starts_with(e.what(), "Mesh")) { diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index 9aca8b596..c5855a7b0 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -1,6 +1,8 @@ from math import pi from tempfile import TemporaryDirectory from pathlib import Path +import itertools +import random import h5py import numpy as np @@ -691,6 +693,49 @@ def test_mesh_material_volumes_serialize(): assert new_volumes.by_element(3) == [(2, 1.0)] +def test_mesh_material_volumes_serialize_with_bboxes(): + materials = np.array([ + [1, -1, -2], + [-1, -2, -2], + [2, 1, -2], + [2, -2, -2] + ]) + volumes = np.array([ + [0.5, 0.5, 0.0], + [1.0, 0.0, 0.0], + [0.5, 0.5, 0.0], + [1.0, 0.0, 0.0] + ]) + + # (xmin, ymin, zmin, xmax, ymax, zmax) + bboxes = np.empty((4, 3, 6)) + bboxes[..., 0:3] = np.inf + bboxes[..., 3:6] = -np.inf + bboxes[0, 0] = [-1.0, -2.0, -3.0, 1.0, 2.0, 3.0] # material 1 + bboxes[0, 1] = [-5.0, -6.0, -7.0, 5.0, 6.0, 7.0] # void + bboxes[1, 0] = [0.0, 0.0, 0.0, 10.0, 1.0, 2.0] # void + bboxes[2, 0] = [-1.0, -1.0, -1.0, 0.0, 0.0, 0.0] # material 2 + bboxes[2, 1] = [0.0, 0.0, 0.0, 1.0, 1.0, 1.0] # material 1 + bboxes[3, 0] = [-2.0, -2.0, -2.0, 2.0, 2.0, 2.0] # material 2 + + mmv = openmc.MeshMaterialVolumes(materials, volumes, bboxes) + with TemporaryDirectory() as tmpdir: + path = f'{tmpdir}/volumes_bboxes.npz' + mmv.save(path) + loaded = openmc.MeshMaterialVolumes.from_npz(path) + + assert loaded.has_bounding_boxes + first = loaded.by_element(0, include_bboxes=True)[0][2] + assert isinstance(first, openmc.BoundingBox) + np.testing.assert_array_equal(first.lower_left, (-1.0, -2.0, -3.0)) + np.testing.assert_array_equal(first.upper_right, (1.0, 2.0, 3.0)) + + second = loaded.by_element(0, include_bboxes=True)[1][2] + assert isinstance(second, openmc.BoundingBox) + np.testing.assert_array_equal(second.lower_left, (-5.0, -6.0, -7.0)) + np.testing.assert_array_equal(second.upper_right, (5.0, 6.0, 7.0)) + + def test_mesh_material_volumes_boundary_conditions(sphere_model): """Test the material volumes method using a regular mesh that overlaps with a vacuum boundary condition.""" @@ -718,6 +763,53 @@ def test_mesh_material_volumes_boundary_conditions(sphere_model): assert evaluated[1] == pytest.approx(expected[1], rel=1e-2) +def test_mesh_material_volumes_bounding_boxes(): + # Create a model with 8 spherical cells at known locations with random radii + box = openmc.model.RectangularParallelepiped( + -10, 10, -10, 10, -10, 10, boundary_type='vacuum') + + mat = openmc.Material() + mat.add_nuclide('H1', 1.0) + + sph_cells = [] + for x, y, z in itertools.product((-5., 5.), repeat=3): + mat_i = mat.clone() + sph = openmc.Sphere(x, y, z, r=random.uniform(0.5, 1.5)) + sph_cells.append(openmc.Cell(region=-sph, fill=mat_i)) + background = openmc.Cell(region=-box & openmc.Intersection([~c.region for c in sph_cells])) + + model = openmc.Model() + model.geometry = openmc.Geometry(sph_cells + [background]) + model.settings.particles = 1000 + model.settings.batches = 10 + + # Create a one-element mesh that encompasses the entire geometry + mesh = openmc.RegularMesh() + mesh.lower_left = (-10., -10., -10.) + mesh.upper_right = (10., 10., 10.) + mesh.dimension = (1, 1, 1) + + # Run material volume calculation with bounding boxes + n_samples = (400, 400, 400) + mmv = mesh.material_volumes(model, n_samples, max_materials=10, bounding_boxes=True) + assert mmv.has_bounding_boxes + + # Create a mapping of material ID to bounding box + bbox_by_mat = { + mat_id: bbox + for mat_id, vol, bbox in mmv.by_element(0, include_bboxes=True) + if mat_id is not None and vol > 0.0 + } + + # Match the mesh ray spacing used for the bounding box estimator. + tol = 0.5 * mesh.bounding_box.width[0] / n_samples[0] + for cell in sph_cells: + bbox = bbox_by_mat[cell.fill.id] + cell_bbox = cell.bounding_box + np.testing.assert_allclose(bbox.lower_left, cell_bbox.lower_left, atol=tol) + np.testing.assert_allclose(bbox.upper_right, cell_bbox.upper_right, atol=tol) + + def test_raytrace_mesh_infinite_loop(run_in_tmpdir): # Create a model with one large spherical cell sphere = openmc.Sphere(r=100, boundary_type='vacuum') From 7b4617affb5d75974aef737b749b4ad046be026b Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 30 Jan 2026 08:10:16 +0200 Subject: [PATCH 218/373] Fix for plotting model with multi-group cross sections (#3748) Co-authored-by: Paul Romano --- openmc/model/model.py | 10 ++++++++ tests/unit_tests/test_universe.py | 39 +++++++++++++++++++++++++++++++ 2 files changed, 49 insertions(+) diff --git a/openmc/model/model.py b/openmc/model/model.py index 90b43f9f7..67da2f73a 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1160,6 +1160,16 @@ class Model: y_min = (origin[y] - 0.5*width[1]) * axis_scaling_factor[axis_units] y_max = (origin[y] + 0.5*width[1]) * axis_scaling_factor[axis_units] + # Determine whether any materials contains macroscopic data and if so, + # set energy mode accordingly and check that mg cross sections path is accessible + for mat in self.geometry.get_all_materials().values(): + if mat._macroscopic is not None: + self.settings.energy_mode = 'multi-group' + if 'mg_cross_sections' not in openmc.config: + raise RuntimeError("'mg_cross_sections' path must be set in " + "openmc.config before plotting.") + break + # Get ID map from the C API id_map = self.id_map( origin=origin, diff --git a/tests/unit_tests/test_universe.py b/tests/unit_tests/test_universe.py index efe8552a6..6fbf1cc38 100644 --- a/tests/unit_tests/test_universe.py +++ b/tests/unit_tests/test_universe.py @@ -1,3 +1,5 @@ +from pathlib import Path + import lxml.etree as ET import numpy as np import openmc @@ -104,6 +106,43 @@ def test_plot(run_in_tmpdir, sphere_model): plt.close('all') +def test_mg_plot(run_in_tmpdir): + # Create a simple universe with macroscopic data + h2o_data = openmc.Macroscopic('LWTR') + water = openmc.Material(name='Water') + water.set_density('macro', 1.0) + water.add_macroscopic(h2o_data) + sph = openmc.Sphere(r=10, boundary_type="vacuum") + cell = openmc.Cell(region=-sph, fill=water) + univ = openmc.Universe(cells=[cell]) + + # Create MGXS library and export to HDF5 + groups = openmc.mgxs.EnergyGroups([1e-5, 20.0e6]) + h2o_xsdata = openmc.XSdata('LWTR', groups) + h2o_xsdata.order = 0 + h2o_xsdata.set_total([1.0]) + h2o_xsdata.set_absorption([0.5]) + scatter_matrix = np.array([[[0.5]]]) + scatter_matrix = np.rollaxis(scatter_matrix, 0, 3) + h2o_xsdata.set_scatter_matrix(scatter_matrix) + mg_library = openmc.MGXSLibrary(groups) + mg_library.add_xsdatas([h2o_xsdata]) + mgxs_path = Path.cwd() / 'mgxs.h5' + mg_library.export_to_hdf5(mgxs_path) + + # Set MG cross sections in config and plot + with openmc.config.patch('mg_cross_sections', mgxs_path): + univ.plot(width=(200, 200), basis='yz', color_by='cell') + univ.plot(width=(200, 200), basis='yz', color_by='material') + + with pytest.raises(RuntimeError): + univ.plot(width=(200, 200), basis='yz', color_by='cell') + + # Close plots to avoid warning + import matplotlib.pyplot as plt + plt.close('all') + + def test_get_nuclides(uo2): c = openmc.Cell(fill=uo2) univ = openmc.Universe(cells=[c]) From 6041ee6ae3a721a566382a5923d1576d5d8fdba9 Mon Sep 17 00:00:00 2001 From: David Andrs Date: Sat, 31 Jan 2026 16:02:39 -0700 Subject: [PATCH 219/373] `SpatialBox` can be constructed via ctor with parameters (#3760) --- include/openmc/distribution_spatial.h | 1 + src/distribution_spatial.cpp | 5 +++++ tests/cpp_unit_tests/test_distribution.cpp | 13 +++++++++++++ 3 files changed, 19 insertions(+) diff --git a/include/openmc/distribution_spatial.h b/include/openmc/distribution_spatial.h index 26f106fca..3e31b17a9 100644 --- a/include/openmc/distribution_spatial.h +++ b/include/openmc/distribution_spatial.h @@ -167,6 +167,7 @@ private: class SpatialBox : public SpatialDistribution { public: explicit SpatialBox(pugi::xml_node node, bool fission = false); + SpatialBox(Position lower_left, Position upper_right, bool fission = false); //! Sample a position from the distribution //! \param seed Pseudorandom number seed pointer diff --git a/src/distribution_spatial.cpp b/src/distribution_spatial.cpp index 80f8f7de1..e25e08d74 100644 --- a/src/distribution_spatial.cpp +++ b/src/distribution_spatial.cpp @@ -426,6 +426,11 @@ SpatialBox::SpatialBox(pugi::xml_node node, bool fission) upper_right_ = Position {params[3], params[4], params[5]}; } +SpatialBox::SpatialBox(Position lower_left, Position upper_right, bool fission) + : lower_left_(lower_left), upper_right_(upper_right), + only_fissionable_(fission) +{} + std::pair SpatialBox::sample(uint64_t* seed) const { Position xi {prn(seed), prn(seed), prn(seed)}; diff --git a/tests/cpp_unit_tests/test_distribution.cpp b/tests/cpp_unit_tests/test_distribution.cpp index 2024b812e..f7c480c8d 100644 --- a/tests/cpp_unit_tests/test_distribution.cpp +++ b/tests/cpp_unit_tests/test_distribution.cpp @@ -1,4 +1,6 @@ #include "openmc/distribution.h" +#include "openmc/distribution_spatial.h" +#include "openmc/position.h" #include "openmc/random_lcg.h" #include #include @@ -79,3 +81,14 @@ TEST_CASE("Test alias sampling method for pugixml constructor") REQUIRE(dist.alias()[i] == correct_alias[i]); } } + +TEST_CASE("Test construction of SpatialBox with parameters") +{ + openmc::Position ll {-1, -2, -3}; + openmc::Position ur {30, 15, 5}; + openmc::SpatialBox box(ll, ur); + + REQUIRE(box.lower_left() == openmc::Position {-1, -2, -3}); + REQUIRE(box.upper_right() == openmc::Position {30, 15, 5}); + REQUIRE_FALSE(box.only_fissionable()); +} From fc0d9eec651dcbce5a1c6f094f859d872086ac31 Mon Sep 17 00:00:00 2001 From: Ethan Peterson Date: Mon, 2 Feb 2026 10:55:45 -0500 Subject: [PATCH 220/373] Ignore all source build directories that match build* pattern (#3762) --- .gitignore | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 3b2a24a4d..780059f30 100644 --- a/.gitignore +++ b/.gitignore @@ -30,7 +30,7 @@ docs/source/_images/*.aux docs/source/pythonapi/generated/ # Source build -build +build*/ # build from src/utils/setup.py src/utils/build From b41e22f68b86bb869d66f3e7340e52834ecfa0e8 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 3 Feb 2026 01:23:24 -0600 Subject: [PATCH 221/373] Refactor ParticleType to use PDG Monte Carlo numbering scheme (#3756) Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> Co-authored-by: Amanda Lund --- CMakeLists.txt | 1 + docs/source/io_formats/collision_track.rst | 8 +- docs/source/io_formats/particle_restart.rst | 5 +- docs/source/io_formats/settings.rst | 11 +- docs/source/io_formats/source.rst | 6 +- docs/source/io_formats/statepoint.rst | 6 +- docs/source/io_formats/tallies.rst | 4 +- docs/source/io_formats/track.rst | 7 +- docs/source/usersguide/settings.rst | 4 +- examples/custom_source/source_ring.cpp | 18 +- .../parameterized_source_ring.cpp | 92 +++--- include/openmc/capi.h | 6 +- include/openmc/constants.h | 8 +- include/openmc/nuclide.h | 2 +- include/openmc/particle.h | 4 - include/openmc/particle_data.h | 6 +- include/openmc/particle_type.h | 172 ++++++++++ include/openmc/reaction_product.h | 2 +- include/openmc/source.h | 12 +- include/openmc/tallies/filter_particle.h | 2 +- include/openmc/weight_windows.h | 9 +- openmc/filter.py | 19 +- openmc/lib/core.py | 2 +- openmc/lib/filter.py | 13 +- openmc/lib/weight_windows.py | 29 +- openmc/particle_restart.py | 7 +- openmc/particle_type.py | 228 ++++++++++++++ openmc/source.py | 125 ++------ openmc/tracks.py | 13 +- openmc/weight_windows.py | 41 +-- src/bremsstrahlung.cpp | 6 +- src/material.cpp | 6 +- src/mcpl_interface.cpp | 76 +---- src/mesh.cpp | 2 +- src/mgxs_interface.cpp | 2 +- src/nuclide.cpp | 6 +- src/output.cpp | 12 +- src/particle.cpp | 69 ++-- src/particle_restart.cpp | 13 +- src/particle_type.cpp | 246 +++++++++++++++ src/photon.cpp | 9 +- src/physics.cpp | 49 +-- src/physics_mg.cpp | 4 +- src/reaction.cpp | 5 +- src/reaction_product.cpp | 6 +- src/simulation.cpp | 14 +- src/source.cpp | 45 ++- src/state_point.cpp | 18 ++ src/tallies/filter_particle.cpp | 10 +- src/tallies/tally.cpp | 4 +- src/tallies/tally_scoring.cpp | 77 ++--- src/track_output.cpp | 2 +- src/weight_windows.cpp | 43 +-- tests/cpp_unit_tests/test_mcpl_stat_sum.cpp | 4 +- .../source_dlopen/source_sampling.cpp | 2 +- .../parameterized_source_sampling.cpp | 51 +-- .../surface_source/surface_source_true.h5 | Bin 88096 -> 86216 bytes .../surface_source_write/test.py | 2 +- tests/unit_tests/test_particle_type.py | 298 ++++++++++++++++++ tests/unit_tests/test_source_file.py | 4 +- tests/unit_tests/test_tracks.py | 6 +- .../weightwindows/test_wwinp_reader.py | 6 +- 62 files changed, 1401 insertions(+), 558 deletions(-) create mode 100644 include/openmc/particle_type.h create mode 100644 openmc/particle_type.py create mode 100644 src/particle_type.cpp create mode 100644 tests/unit_tests/test_particle_type.py diff --git a/CMakeLists.txt b/CMakeLists.txt index 87b8789d1..d3119fb87 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -372,6 +372,7 @@ list(APPEND libopenmc_SOURCES src/particle.cpp src/particle_data.cpp src/particle_restart.cpp + src/particle_type.cpp src/photon.cpp src/physics.cpp src/physics_common.cpp diff --git a/docs/source/io_formats/collision_track.rst b/docs/source/io_formats/collision_track.rst index a36459754..8e1e00ffb 100644 --- a/docs/source/io_formats/collision_track.rst +++ b/docs/source/io_formats/collision_track.rst @@ -10,7 +10,7 @@ may also be written after each batch when multiple files are requested (``collision_track.N.h5``) or when the run is performed in parallel. The file contains the information needed to reconstruct each recorded collision. -The current revision of the collision track file format is 1.0. +The current revision of the collision track file format is 1.1. **/** @@ -37,9 +37,9 @@ The current revision of the collision track file format is 1.0. - ``material_id`` (*int*) -- ID of the material containing the collision site. - ``universe_id`` (*int*) -- ID of the universe containing the collision site. - ``n_collision`` (*int*) -- Collision counter for the particle history. - - ``particle`` (*int*) -- Particle type (0=neutron, 1=photon, 2=electron, 3=positron). - - ``parent_id`` (*int64*) -- Unique ID of the parent particle. - - ``progeny_id`` (*int64*) -- Progeny ID of the particle. + - ``particle`` (*int32_t*) -- Particle type (PDG number). + - ``parent_id`` (*int64_t*) -- Unique ID of the parent particle. + - ``progeny_id`` (*int64_t*) -- Progeny ID of the particle. In an MPI run, OpenMC writes the combined dataset by gathering collision-track entries from all ranks before flushing them to disk, so the final file appears diff --git a/docs/source/io_formats/particle_restart.rst b/docs/source/io_formats/particle_restart.rst index 2734f0470..e0fe76b9d 100644 --- a/docs/source/io_formats/particle_restart.rst +++ b/docs/source/io_formats/particle_restart.rst @@ -4,7 +4,7 @@ Particle Restart File Format ============================ -The current version of the particle restart file format is 2.0. +The current version of the particle restart file format is 2.1. **/** @@ -26,8 +26,7 @@ The current version of the particle restart file format is 2.0. - **run_mode** (*char[]*) -- Run mode used, either 'fixed source', 'eigenvalue', or 'particle restart'. - **id** (*int8_t*) -- Unique identifier of the particle. - - **type** (*int*) -- Particle type (0=neutron, 1=photon, 2=electron, - 3=positron) + - **type** (*int32_t*) -- Particle type (PDG number) - **weight** (*double*) -- Weight of the particle. - **energy** (*double*) -- Energy of the particle in eV for continuous-energy mode, or the energy group of the particle for diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index 8fc26ae07..ed7c6273a 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -721,7 +721,10 @@ attributes/sub-elements: is present. :particle: - The source particle type, either ``neutron`` or ``photon``. + The source particle type, specified as a PDG number or a string alias (e.g., + ``neutron``/``n``, ``photon``/``gamma``, ``electron``, ``positron``, + ``proton``/``p``, ``deuteron``/``d``, ``triton``/``t``, ``alpha``, or GNDS + nuclide names like ``Fe57``). *Default*: neutron @@ -1537,7 +1540,8 @@ sub-elements/attributes: *Default*: None :particle_type: - The particle that the weight windows will apply to (e.g., 'neutron') + The particle that the weight windows will apply to, specified as a PDG + code or string (e.g., ``neutron``). *Default*: 'neutron' @@ -1597,7 +1601,8 @@ mesh-based weight windows. *Default*: None :particle_type: - The particle that the weight windows will apply to (e.g., 'neutron') + The particle that the weight windows will apply to, specified as a PDG + code or string (e.g., ``neutron``). *Default*: neutron diff --git a/docs/source/io_formats/source.rst b/docs/source/io_formats/source.rst index 4ce2229ed..2e81e0a3f 100644 --- a/docs/source/io_formats/source.rst +++ b/docs/source/io_formats/source.rst @@ -15,6 +15,8 @@ following the same format. **/** :Attributes: - **filetype** (*char[]*) -- String indicating the type of file. + - **version** (*int[2]*) -- Major and minor version of the source + file format. :Datasets: @@ -22,5 +24,5 @@ following the same format. particle. The compound type has fields ``r``, ``u``, ``E``, ``time``, ``wgt``, ``delayed_group``, ``surf_id`` and ``particle``, which represent the position, direction, energy, time, weight, - delayed group, surface ID, and particle type (0=neutron, 1=photon, - 2=electron, 3=positron), respectively. + delayed group, surface ID, and particle type (PDG number), + respectively. diff --git a/docs/source/io_formats/statepoint.rst b/docs/source/io_formats/statepoint.rst index 2309643dc..7d7765b84 100644 --- a/docs/source/io_formats/statepoint.rst +++ b/docs/source/io_formats/statepoint.rst @@ -4,7 +4,7 @@ State Point File Format ======================= -The current version of the statepoint file format is 18.1. +The current version of the statepoint file format is 18.2. **/** @@ -56,8 +56,8 @@ The current version of the statepoint file format is 18.1. ``time``, ``wgt``, ``delayed_group``, ``surf_id``, and ``particle``, which represent the position, direction, energy, time, weight, delayed group, surface ID, and particle type - (0=neutron, 1=photon, 2=electron, 3=positron), respectively. Only - present when `run_mode` is 'eigenvalue'. + (PDG number), respectively. Only present when `run_mode` is + 'eigenvalue'. **/tallies/** diff --git a/docs/source/io_formats/tallies.rst b/docs/source/io_formats/tallies.rst index 9f29a949a..0ba0e061f 100644 --- a/docs/source/io_formats/tallies.rst +++ b/docs/source/io_formats/tallies.rst @@ -318,8 +318,8 @@ should be set to: they use ``energy`` and ``y``. :particle: - A list of integers indicating the type of particles to tally ('neutron' = 1, - 'photon' = 2, 'electron' = 3, 'positron' = 4). + A list of particle identifiers to tally, specified as strings (e.g., + ``neutron``, ``photon``, ``He4``) or as integer PDG numbers. ------------------ ```` Element diff --git a/docs/source/io_formats/track.rst b/docs/source/io_formats/track.rst index a97d75e58..9c05ac4c3 100644 --- a/docs/source/io_formats/track.rst +++ b/docs/source/io_formats/track.rst @@ -4,7 +4,7 @@ Track File Format ================= -The current revision of the particle track file format is 3.0. +The current revision of the particle track file format is 3.1. **/** @@ -32,6 +32,5 @@ The current revision of the particle track file format is 3.0. the array for each primary/secondary particle. The last offset should match the total size of the array. - - **particles** (*int[]*) -- Particle type for each - primary/secondary particle (0=neutron, 1=photon, - 2=electron, 3=positron). + - **particles** (*int32_t[]*) -- Particle type for + each primary/secondary particle (PDG number). diff --git a/docs/source/usersguide/settings.rst b/docs/source/usersguide/settings.rst index b9c693ba1..5a04fedd7 100644 --- a/docs/source/usersguide/settings.rst +++ b/docs/source/usersguide/settings.rst @@ -400,7 +400,7 @@ below. { openmc::SourceSite particle; // weight - particle.particle = openmc::ParticleType::neutron; + particle.particle = openmc::ParticleType::neutron(); particle.wgt = 1.0; // position double angle = 2.0 * M_PI * openmc::prn(seed); @@ -477,7 +477,7 @@ parameters to the source class when it is created: { openmc::SourceSite particle; // weight - particle.particle = openmc::ParticleType::neutron; + particle.particle = openmc::ParticleType::neutron(); particle.wgt = 1.0; // position particle.r.x = 0.0; diff --git a/examples/custom_source/source_ring.cpp b/examples/custom_source/source_ring.cpp index b87afbd17..5ab531a4a 100644 --- a/examples/custom_source/source_ring.cpp +++ b/examples/custom_source/source_ring.cpp @@ -1,17 +1,16 @@ -#include // for M_PI +#include // for M_PI #include // for unique_ptr +#include "openmc/particle.h" #include "openmc/random_lcg.h" #include "openmc/source.h" -#include "openmc/particle.h" -class RingSource : public openmc::Source -{ +class RingSource : public openmc::Source { openmc::SourceSite sample(uint64_t* seed) const { openmc::SourceSite particle; // particle type - particle.particle = openmc::ParticleType::neutron; + particle.particle = openmc::ParticleType::neutron(); // position double angle = 2.0 * M_PI * openmc::prn(seed); double radius = 3.0; @@ -25,10 +24,11 @@ class RingSource : public openmc::Source } }; -// A function to create a unique pointer to an instance of this class when generated -// via a plugin call using dlopen/dlsym. -// You must have external C linkage here otherwise dlopen will not find the file -extern "C" std::unique_ptr openmc_create_source(std::string parameters) +// A function to create a unique pointer to an instance of this class when +// generated via a plugin call using dlopen/dlsym. You must have external C +// linkage here otherwise dlopen will not find the file +extern "C" std::unique_ptr openmc_create_source( + std::string parameters) { return std::make_unique(); } diff --git a/examples/parameterized_custom_source/parameterized_source_ring.cpp b/examples/parameterized_custom_source/parameterized_source_ring.cpp index e70dc8bb1..a983414f1 100644 --- a/examples/parameterized_custom_source/parameterized_source_ring.cpp +++ b/examples/parameterized_custom_source/parameterized_source_ring.cpp @@ -1,63 +1,65 @@ -#include // for M_PI +#include // for M_PI #include // for unique_ptr #include +#include "openmc/particle.h" #include "openmc/random_lcg.h" #include "openmc/source.h" -#include "openmc/particle.h" class RingSource : public openmc::Source { - public: - RingSource(double radius, double energy) : radius_(radius), energy_(energy) { } +public: + RingSource(double radius, double energy) : radius_(radius), energy_(energy) {} - // Defines a function that can create a unique pointer to a new instance of this class - // by extracting the parameters from the provided string. - static std::unique_ptr from_string(std::string parameters) - { - std::unordered_map parameter_mapping; + // Defines a function that can create a unique pointer to a new instance of + // this class by extracting the parameters from the provided string. + static std::unique_ptr from_string(std::string parameters) + { + std::unordered_map parameter_mapping; - std::stringstream ss(parameters); - std::string parameter; - while (std::getline(ss, parameter, ',')) { - parameter.erase(0, parameter.find_first_not_of(' ')); - std::string key = parameter.substr(0, parameter.find_first_of('=')); - std::string value = parameter.substr(parameter.find_first_of('=') + 1, parameter.length()); - parameter_mapping[key] = value; - } - - double radius = std::stod(parameter_mapping["radius"]); - double energy = std::stod(parameter_mapping["energy"]); - return std::make_unique(radius, energy); + std::stringstream ss(parameters); + std::string parameter; + while (std::getline(ss, parameter, ',')) { + parameter.erase(0, parameter.find_first_not_of(' ')); + std::string key = parameter.substr(0, parameter.find_first_of('=')); + std::string value = + parameter.substr(parameter.find_first_of('=') + 1, parameter.length()); + parameter_mapping[key] = value; } - // Samples from an instance of this class. - openmc::SourceSite sample(uint64_t* seed) const - { - openmc::SourceSite particle; - // particle type - particle.particle = openmc::ParticleType::neutron; - // position - double angle = 2.0 * M_PI * openmc::prn(seed); - double radius = this->radius_; - particle.r.x = radius * std::cos(angle); - particle.r.y = radius * std::sin(angle); - particle.r.z = 0.0; - // angle - particle.u = {1.0, 0.0, 0.0}; - particle.E = this->energy_; + double radius = std::stod(parameter_mapping["radius"]); + double energy = std::stod(parameter_mapping["energy"]); + return std::make_unique(radius, energy); + } - return particle; - } + // Samples from an instance of this class. + openmc::SourceSite sample(uint64_t* seed) const + { + openmc::SourceSite particle; + // particle type + particle.particle = openmc::ParticleType::neutron(); + // position + double angle = 2.0 * M_PI * openmc::prn(seed); + double radius = this->radius_; + particle.r.x = radius * std::cos(angle); + particle.r.y = radius * std::sin(angle); + particle.r.z = 0.0; + // angle + particle.u = {1.0, 0.0, 0.0}; + particle.E = this->energy_; - private: - double radius_; - double energy_; + return particle; + } + +private: + double radius_; + double energy_; }; -// A function to create a unique pointer to an instance of this class when generated -// via a plugin call using dlopen/dlsym. -// You must have external C linkage here otherwise dlopen will not find the file -extern "C" std::unique_ptr openmc_create_source(std::string parameters) +// A function to create a unique pointer to an instance of this class when +// generated via a plugin call using dlopen/dlsym. You must have external C +// linkage here otherwise dlopen will not find the file +extern "C" std::unique_ptr openmc_create_source( + std::string parameters) { return RingSource::from_string(parameters); } diff --git a/include/openmc/capi.h b/include/openmc/capi.h index 749dc98a0..019a418a1 100644 --- a/include/openmc/capi.h +++ b/include/openmc/capi.h @@ -201,8 +201,8 @@ int openmc_weight_windows_set_energy_bounds( int32_t index, double* e_bounds, size_t e_bounds_size); int openmc_weight_windows_get_energy_bounds( int32_t index, const double** e_bounds, size_t* e_bounds_size); -int openmc_weight_windows_set_particle(int32_t index, int particle); -int openmc_weight_windows_get_particle(int32_t index, int* particle); +int openmc_weight_windows_set_particle(int32_t index, int32_t particle); +int openmc_weight_windows_get_particle(int32_t index, int32_t* particle); int openmc_weight_windows_get_bounds(int32_t index, const double** lower_bounds, const double** upper_bounds, size_t* size); int openmc_weight_windows_set_bounds(int32_t index, const double* lower_bounds, @@ -227,7 +227,7 @@ int openmc_zernike_filter_set_order(int32_t index, int order); int openmc_zernike_filter_set_params( int32_t index, const double* x, const double* y, const double* r); -int openmc_particle_filter_get_bins(int32_t idx, int bins[]); +int openmc_particle_filter_get_bins(int32_t idx, int32_t bins[]); //! Sets the mesh and energy grid for CMFD reweight //! \param[in] meshtyally_id id of CMFD Mesh Tally diff --git a/include/openmc/constants.h b/include/openmc/constants.h index bba260c3a..980cff447 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -25,16 +25,16 @@ using double_4dvec = vector>>>; constexpr int HDF5_VERSION[] {3, 0}; // Version numbers for binary files -constexpr array VERSION_STATEPOINT {18, 1}; -constexpr array VERSION_PARTICLE_RESTART {2, 0}; -constexpr array VERSION_TRACK {3, 0}; +constexpr array VERSION_STATEPOINT {18, 2}; +constexpr array VERSION_PARTICLE_RESTART {2, 1}; +constexpr array VERSION_TRACK {3, 1}; constexpr array VERSION_SUMMARY {6, 1}; constexpr array VERSION_VOLUME {1, 0}; constexpr array VERSION_VOXEL {2, 0}; constexpr array VERSION_MGXS_LIBRARY {1, 0}; constexpr array VERSION_PROPERTIES {1, 1}; constexpr array VERSION_WEIGHT_WINDOWS {1, 0}; -constexpr array VERSION_COLLISION_TRACK {1, 0}; +constexpr array VERSION_COLLISION_TRACK {1, 1}; // ============================================================================ // ADJUSTABLE PARAMETERS diff --git a/include/openmc/nuclide.h b/include/openmc/nuclide.h index 60b88a153..58d833939 100644 --- a/include/openmc/nuclide.h +++ b/include/openmc/nuclide.h @@ -163,7 +163,7 @@ bool multipole_in_range(const Nuclide& nuc, double E); namespace data { // Minimum/maximum transport energy for each particle type. Order corresponds to -// that of the ParticleType enum +// transport_index() for supported transport particles. extern array energy_min; extern array energy_max; diff --git a/include/openmc/particle.h b/include/openmc/particle.h index 0f37719b9..2f6e6196b 100644 --- a/include/openmc/particle.h +++ b/include/openmc/particle.h @@ -126,10 +126,6 @@ public: //! Functions //============================================================================ -std::string particle_type_to_str(ParticleType type); - -ParticleType str_to_particle_type(std::string str); - void add_surf_source_to_bank(Particle& p, const Surface& surf); } // namespace openmc diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index fdacfa765..75166b36a 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -3,6 +3,7 @@ #include "openmc/array.h" #include "openmc/constants.h" +#include "openmc/particle_type.h" #include "openmc/position.h" #include "openmc/random_lcg.h" #include "openmc/tallies/filter_match.h" @@ -30,9 +31,6 @@ constexpr double CACHE_INVALID {-1.0}; //========================================================================== // Aliases and type definitions -//! Particle types -enum class ParticleType { neutron, photon, electron, positron }; - //! Saved ("banked") state of a particle //! NOTE: This structure's MPI type is built in initialize_mpi() of //! initialize.cpp. Any changes made to the struct here must also be @@ -496,7 +494,7 @@ private: MacroXS macro_xs_; CacheDataMG mg_xs_cache_; - ParticleType type_ {ParticleType::neutron}; + ParticleType type_; double E_; double E_last_; diff --git a/include/openmc/particle_type.h b/include/openmc/particle_type.h new file mode 100644 index 000000000..fed3c9284 --- /dev/null +++ b/include/openmc/particle_type.h @@ -0,0 +1,172 @@ +//============================================================================== +// ParticleType class definition +//============================================================================== + +#ifndef OPENMC_PARTICLE_TYPE_H +#define OPENMC_PARTICLE_TYPE_H + +#include +#include +#include +#include +#include + +#include "openmc/constants.h" + +namespace openmc { + +//------------------------------------------------------------------------------ +// PDG constants (canonical particle identity as simple integers) +//------------------------------------------------------------------------------ + +inline constexpr int32_t PDG_NEUTRON = 2112; +inline constexpr int32_t PDG_PHOTON = 22; +inline constexpr int32_t PDG_ELECTRON = 11; +inline constexpr int32_t PDG_POSITRON = -11; +inline constexpr int32_t PDG_PROTON = 2212; +inline constexpr int32_t PDG_DEUTERON = 1000010020; +inline constexpr int32_t PDG_TRITON = 1000010030; +inline constexpr int32_t PDG_ALPHA = 1000020040; + +//------------------------------------------------------------------------------ +// ParticleType class (standard-layout, trivially copyable) +//------------------------------------------------------------------------------ + +class ParticleType { +public: + //---------------------------------------------------------------------------- + // Constructors + + // Default constructor: defaults to neutron + constexpr ParticleType() : pdg_number_(PDG_NEUTRON) {} + + // Constructor from PDG number + constexpr explicit ParticleType(int32_t pdg_number) : pdg_number_(pdg_number) + {} + + // Constructor from particle name string (e.g., "neutron", "photon", "Fe56") + explicit ParticleType(std::string_view str); + + // Constructor from Z, A, and metastable state for nuclear particles + constexpr ParticleType(int Z, int A, int m = 0) + : pdg_number_(1000000000 + Z * 10000 + A * 10 + m) + {} + + //---------------------------------------------------------------------------- + // Accessors + + // Accessor for the underlying PDG number + constexpr int32_t pdg_number() const { return pdg_number_; } + + //---------------------------------------------------------------------------- + // Methods + + // Convert to string representation + std::string str() const; + + // Check if this represents a nucleus (vs elementary particle) + constexpr bool is_nucleus() const + { + // PDG nuclear codes are >= 1000000000 (100ZZZAAAI format) + return pdg_number_ >= 1000000000; + } + + // Get transport index (0-3 for transportable particles, C_NONE otherwise) + constexpr int transport_index() const; + + // Check if this is a neutron + constexpr bool is_neutron() const { return pdg_number_ == PDG_NEUTRON; } + + // Check if this is a photon + constexpr bool is_photon() const { return pdg_number_ == PDG_PHOTON; } + + constexpr bool is_transportable() const + { + return this->transport_index() != C_NONE; + } + + //---------------------------------------------------------------------------- + // Static factory methods + + static constexpr ParticleType neutron() { return ParticleType {PDG_NEUTRON}; } + static constexpr ParticleType photon() { return ParticleType {PDG_PHOTON}; } + static constexpr ParticleType electron() + { + return ParticleType {PDG_ELECTRON}; + } + static constexpr ParticleType positron() + { + return ParticleType {PDG_POSITRON}; + } + static constexpr ParticleType proton() { return ParticleType {PDG_PROTON}; } + static constexpr ParticleType deuteron() + { + return ParticleType {PDG_DEUTERON}; + } + static constexpr ParticleType triton() { return ParticleType {PDG_TRITON}; } + static constexpr ParticleType alpha() { return ParticleType {PDG_ALPHA}; } + +private: + int32_t pdg_number_; +}; + +//------------------------------------------------------------------------------ +// Static assertions to ensure standard-layout and trivially copyable +//------------------------------------------------------------------------------ + +static_assert(std::is_standard_layout_v, + "ParticleType must be standard-layout"); +static_assert(std::is_trivially_copyable_v, + "ParticleType must be trivially copyable"); +static_assert(sizeof(ParticleType) == sizeof(int32_t), + "ParticleType must be same size as int32_t"); + +//------------------------------------------------------------------------------ +// Comparison operators (free functions for symmetry) +//------------------------------------------------------------------------------ + +constexpr bool operator==(ParticleType lhs, ParticleType rhs) +{ + return lhs.pdg_number() == rhs.pdg_number(); +} + +constexpr bool operator!=(ParticleType lhs, ParticleType rhs) +{ + return lhs.pdg_number() != rhs.pdg_number(); +} + +constexpr bool operator<(ParticleType lhs, ParticleType rhs) +{ + return lhs.pdg_number() < rhs.pdg_number(); +} + +//------------------------------------------------------------------------------ +// ParticleType member function implementations (inline) +//------------------------------------------------------------------------------ + +constexpr int ParticleType::transport_index() const +{ + switch (pdg_number_) { + case PDG_NEUTRON: + return 0; + case PDG_PHOTON: + return 1; + case PDG_ELECTRON: + return 2; + case PDG_POSITRON: + return 3; + default: + return C_NONE; + } +} + +//------------------------------------------------------------------------------ +// Legacy conversion helpers +//------------------------------------------------------------------------------ + +// Legacy enum code (0..3) to ParticleType conversion +ParticleType legacy_particle_index_to_type(int code); + +} // namespace openmc + +#endif // OPENMC_PARTICLE_TYPE_H diff --git a/include/openmc/reaction_product.h b/include/openmc/reaction_product.h index 4fbbc1b62..9a8eab7d9 100644 --- a/include/openmc/reaction_product.h +++ b/include/openmc/reaction_product.h @@ -10,7 +10,7 @@ #include "openmc/chain.h" #include "openmc/endf.h" #include "openmc/memory.h" // for unique_ptr -#include "openmc/particle.h" +#include "openmc/particle_type.h" #include "openmc/vector.h" // for vector namespace openmc { diff --git a/include/openmc/source.h b/include/openmc/source.h index 36c821fc0..2f32aa2a0 100644 --- a/include/openmc/source.h +++ b/include/openmc/source.h @@ -12,7 +12,7 @@ #include "openmc/distribution_multi.h" #include "openmc/distribution_spatial.h" #include "openmc/memory.h" -#include "openmc/particle.h" +#include "openmc/particle_type.h" #include "openmc/vector.h" namespace openmc { @@ -148,11 +148,11 @@ protected: private: // Data members - ParticleType particle_ {ParticleType::neutron}; //!< Type of particle emitted - UPtrSpace space_; //!< Spatial distribution - UPtrAngle angle_; //!< Angular distribution - UPtrDist energy_; //!< Energy distribution - UPtrDist time_; //!< Time distribution + ParticleType particle_; //!< Type of particle emitted + UPtrSpace space_; //!< Spatial distribution + UPtrAngle angle_; //!< Angular distribution + UPtrDist energy_; //!< Energy distribution + UPtrDist time_; //!< Time distribution }; //============================================================================== diff --git a/include/openmc/tallies/filter_particle.h b/include/openmc/tallies/filter_particle.h index 863a6d282..9932a6037 100644 --- a/include/openmc/tallies/filter_particle.h +++ b/include/openmc/tallies/filter_particle.h @@ -1,7 +1,7 @@ #ifndef OPENMC_TALLIES_FILTER_PARTICLE_H #define OPENMC_TALLIES_FILTER_PARTICLE_H -#include "openmc/particle.h" +#include "openmc/particle_type.h" #include "openmc/span.h" #include "openmc/tallies/filter.h" #include "openmc/vector.h" diff --git a/include/openmc/weight_windows.h b/include/openmc/weight_windows.h index 763815522..0d7435ca2 100644 --- a/include/openmc/weight_windows.h +++ b/include/openmc/weight_windows.h @@ -10,7 +10,7 @@ #include "openmc/constants.h" #include "openmc/memory.h" #include "openmc/mesh.h" -#include "openmc/particle.h" +#include "openmc/particle_type.h" #include "openmc/span.h" #include "openmc/tallies/tally.h" #include "openmc/vector.h" @@ -193,10 +193,9 @@ public: private: //---------------------------------------------------------------------------- // Data members - int32_t id_; //!< Unique ID - int64_t index_; //!< Index into weight windows vector - ParticleType particle_type_ { - ParticleType::neutron}; //!< Particle type to apply weight windows to + int32_t id_; //!< Unique ID + int64_t index_; //!< Index into weight windows vector + ParticleType particle_type_; //!< Particle type to apply weight windows to vector energy_bounds_; //!< Energy boundaries [eV] xt::xtensor lower_ww_; //!< Lower weight window bounds (shape: //!< energy_bins, mesh_bins (k, j, i)) diff --git a/openmc/filter.py b/openmc/filter.py index e7c54f2f0..53ec93e21 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -35,7 +35,6 @@ _CURRENT_NAMES = ( 'z-min out', 'z-min in', 'z-max out', 'z-max in' ) -_PARTICLES = {'neutron', 'photon', 'electron', 'positron'} class FilterMeta(ABCMeta): @@ -735,9 +734,8 @@ class ParticleFilter(Filter): Parameters ---------- - bins : str, or sequence of str - The particles to tally represented as strings ('neutron', 'photon', - 'electron', 'positron'). + bins : str, int, openmc.ParticleType, or sequence + The particle types to tally represented as names, PDG numbers, or types. filter_id : int Unique identifier for the filter @@ -763,11 +761,16 @@ class ParticleFilter(Filter): @Filter.bins.setter def bins(self, bins): - cv.check_type('bins', bins, Sequence, str) + if isinstance(bins, (str, Integral, openmc.ParticleType)): + bins = [bins] + else: + cv.check_type('bins', bins, Sequence, + (str, Integral, openmc.ParticleType)) bins = np.atleast_1d(bins) - for edge in bins: - cv.check_value('filter bin', edge, _PARTICLES) - self._bins = bins + normalized = [] + for entry in bins: + normalized.append(str(openmc.ParticleType(entry))) + self._bins = np.array(normalized, dtype=str) @classmethod def from_hdf5(cls, group, **kwargs): diff --git a/openmc/lib/core.py b/openmc/lib/core.py index 02c7784d1..79310bb37 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -28,7 +28,7 @@ class _SourceSite(Structure): ('wgt', c_double), ('delayed_group', c_int), ('surf_id', c_int), - ('particle', c_int), + ('particle', c_int32), ('parent_nuclide', c_int), ('parent_id', c_int64), ('progeny_id', c_int64)] diff --git a/openmc/lib/filter.py b/openmc/lib/filter.py index 5cf496107..dc81c3487 100644 --- a/openmc/lib/filter.py +++ b/openmc/lib/filter.py @@ -132,6 +132,9 @@ _dll.openmc_meshsurface_filter_set_translation.errcheck = _error_handler _dll.openmc_new_filter.argtypes = [c_char_p, POINTER(c_int32)] _dll.openmc_new_filter.restype = c_int _dll.openmc_new_filter.errcheck = _error_handler +_dll.openmc_particle_filter_get_bins.argtypes = [c_int32, POINTER(c_int32)] +_dll.openmc_particle_filter_get_bins.restype = c_int +_dll.openmc_particle_filter_get_bins.errcheck = _error_handler _dll.openmc_spatial_legendre_filter_get_order.argtypes = [c_int32, POINTER(c_int)] _dll.openmc_spatial_legendre_filter_get_order.restype = c_int _dll.openmc_spatial_legendre_filter_get_order.errcheck = _error_handler @@ -402,8 +405,8 @@ class MeshFilter(Filter): translation : Iterable of float 3-D coordinates of the translation vector rotation : Iterable of float - The rotation matrix or angles of the filter mesh. This can either be - a fully specified 3 x 3 rotation matrix or an Iterable of length 3 + The rotation matrix or angles of the filter mesh. This can either be + a fully specified 3 x 3 rotation matrix or an Iterable of length 3 with the angles in degrees about the x, y, and z axes, respectively. """ @@ -454,7 +457,7 @@ class MeshFilter(Filter): else: raise ValueError( f'Invalid size of rotation matrix: {rot_size}') - + @rotation.setter def rotation(self, rotation_data): flat_rotation = np.asarray(rotation_data, dtype=float).flatten() @@ -598,9 +601,9 @@ class ParticleFilter(Filter): @property def bins(self): - particle_i = np.zeros((self.n_bins,), dtype=c_int) + particle_i = np.zeros((self.n_bins,), dtype=c_int32) _dll.openmc_particle_filter_get_bins( - self._index, particle_i.ctypes.data_as(POINTER(c_int))) + self._index, particle_i.ctypes.data_as(POINTER(c_int32))) return [ParticleType(i) for i in particle_i] diff --git a/openmc/lib/weight_windows.py b/openmc/lib/weight_windows.py index ed442d33f..2b26d3b55 100644 --- a/openmc/lib/weight_windows.py +++ b/openmc/lib/weight_windows.py @@ -53,11 +53,11 @@ _dll.openmc_weight_windows_get_energy_bounds.argtypes = [c_int32, POINTER(POINTE _dll.openmc_weight_windows_get_energy_bounds.restype = c_int _dll.openmc_weight_windows_get_energy_bounds.errcheck = _error_handler -_dll.openmc_weight_windows_set_particle.argtypes = [c_int32, c_int] +_dll.openmc_weight_windows_set_particle.argtypes = [c_int32, c_int32] _dll.openmc_weight_windows_set_particle.restype = c_int _dll.openmc_weight_windows_set_particle.errcheck = _error_handler -_dll.openmc_weight_windows_get_particle.argtypes = [c_int32, POINTER(c_int)] +_dll.openmc_weight_windows_get_particle.argtypes = [c_int32, POINTER(c_int32)] _dll.openmc_weight_windows_get_particle.restype = c_int _dll.openmc_weight_windows_get_particle.errcheck = _error_handler @@ -201,16 +201,13 @@ class WeightWindows(_FortranObjectWithID): @property def particle(self): - val = c_int() + val = c_int32() _dll.openmc_weight_windows_get_particle(self._index, val) return ParticleType(val.value) @particle.setter def particle(self, p): - if isinstance(p, str): - p = ParticleType.from_string(p) - else: - p = ParticleType(p) + p = ParticleType(p) _dll.openmc_weight_windows_set_particle(self._index, int(p)) @property @@ -304,10 +301,10 @@ class WeightWindows(_FortranObjectWithID): ---------- tally : openmc.lib.Tally The tally used to create the WeightWindows instance. - particle : openmc.ParticleType or str, optional + particle : openmc.ParticleType or str or int, optional The particle type to use for the WeightWindows instance. Should be - specified as an instance of ParticleType or as a string with a value of - 'neutron' or 'photon'. + specified as an instance of ParticleType, a PDG number, or as a + name. Returns ------- @@ -317,7 +314,8 @@ class WeightWindows(_FortranObjectWithID): Raises ------ ValueError - If the particle parameter is not an instance of ParticleType or a string. + If the particle parameter is not an instance of ParticleType, a string, + or an integer PDG number. ValueError If the particle parameter is not a valid particle type (i.e., not 'neutron' or 'photon'). @@ -328,12 +326,13 @@ class WeightWindows(_FortranObjectWithID): If the tally does not have a MeshFilter. """ # do some checks on particle value - if not isinstance(particle, (ParticleType, str)): - raise ValueError(f"Parameter 'particle' must be {ParticleType} or one of ('neutron', 'photon').") + if not isinstance(particle, (ParticleType, str, int)): + raise ValueError( + f"Parameter 'particle' must be {ParticleType} or one of ('neutron', 'photon')." + ) # convert particle type if needed - if isinstance(particle, str): - particle = ParticleType.from_string(particle) + particle = ParticleType(particle) if particle not in (ParticleType.NEUTRON, ParticleType.PHOTON): raise ValueError('Weight windows can only be applied for neutrons or photons') diff --git a/openmc/particle_restart.py b/openmc/particle_restart.py index 317d8761b..44864107d 100644 --- a/openmc/particle_restart.py +++ b/openmc/particle_restart.py @@ -1,6 +1,7 @@ import h5py import openmc.checkvalue as cv +from .particle_type import ParticleType _VERSION_PARTICLE_RESTART = 2 @@ -28,8 +29,8 @@ class Particle: Type of simulation (criticality or fixed source) id : long Identifier of the particle - type : int - Particle type (1 = neutron, 2 = photon, 3 = electron, 4 = positron) + type : openmc.ParticleType + Particle type weight : float Weight of the particle energy : float @@ -52,7 +53,7 @@ class Particle: self.energy = f['energy'][()] self.generations_per_batch = f['generations_per_batch'][()] self.id = f['id'][()] - self.type = f['type'][()] + self.type = ParticleType(f['type'][()]) self.n_particles = f['n_particles'][()] self.run_mode = f['run_mode'][()].decode() self.uvw = f['uvw'][()] diff --git a/openmc/particle_type.py b/openmc/particle_type.py new file mode 100644 index 000000000..9d7713443 --- /dev/null +++ b/openmc/particle_type.py @@ -0,0 +1,228 @@ +from numbers import Integral + +from openmc.data import gnds_name, zam, ATOMIC_SYMBOL + + +_PDG_NAME = { + 2112: 'neutron', + 22: 'photon', + 11: 'electron', + -11: 'positron', + 2212: 'H1', +} + +_ALIAS_PDG = { + 'neutron': 2112, + 'n': 2112, + 'photon': 22, + 'gamma': 22, + 'electron': 11, + 'positron': -11, + 'proton': 2212, + 'p': 2212, + 'h1': 2212, + 'deuteron': 1000010020, + 'd': 1000010020, + 'h2': 1000010020, + 'triton': 1000010030, + 't': 1000010030, + 'h3': 1000010030, + 'alpha': 1000020040, + 'he4': 1000020040, +} + +_LEGACY_PARTICLE_INDEX = { + 0: 2112, + 1: 22, + 2: 11, + 3: -11, +} + + +class ParticleType: + """Particle type defined by a PDG number. + + ParticleType uses the Particle Data Group (PDG) Monte Carlo numbering scheme + to uniquely identify particle types. This includes elementary particles + (neutrons, photons, etc.) and nuclear codes for isotopes. + + Parameters + ---------- + value : str, int, or ParticleType + The particle identifier. Can be: + + - A string name (e.g., 'neutron', 'photon', 'He4', 'U235') + - An integer PDG number (e.g., 2112 for neutron) + - A string with PDG prefix (e.g., 'pdg:2112') + - An existing ParticleType instance + + Attributes + ---------- + pdg_number : int + The PDG number for this particle type + zam : tuple of int or None + For nuclear particles, the (Z, A, m) tuple where Z is atomic number, + A is mass number, and m is metastable state. None for elementary particles. + is_nucleus : bool + Whether this particle is a nucleus (ion) + + Examples + -------- + >>> neutron = ParticleType('neutron') + >>> neutron.pdg_number + 2112 + >>> he4 = ParticleType('He4') + >>> he4.zam + (2, 4, 0) + >>> ParticleType(2112) == ParticleType('neutron') + True + + """ + + __slots__ = ('_pdg_number',) + + def __init__(self, value: 'str | int | ParticleType'): + if isinstance(value, ParticleType): + pdg = value._pdg_number + elif isinstance(value, str): + pdg = self._pdg_number_from_string(value) + elif isinstance(value, Integral): + pdg = int(value) + # Handle legacy particle indices (0, 1, 2, 3) + if pdg in _LEGACY_PARTICLE_INDEX: + pdg = _LEGACY_PARTICLE_INDEX[pdg] + else: + raise TypeError(f"Cannot create ParticleType from {type(value).__name__}") + + self._pdg_number = pdg + + def __eq__(self, other): + if isinstance(other, ParticleType): + return self._pdg_number == other._pdg_number + if isinstance(other, Integral): + return self._pdg_number == int(other) + if isinstance(other, str): + try: + return self._pdg_number == ParticleType(other)._pdg_number + except (ValueError, TypeError): + return False + return NotImplemented + + def __hash__(self) -> int: + return hash(self._pdg_number) + + def __int__(self) -> int: + return self._pdg_number + + @property + def pdg_number(self) -> int: + return self._pdg_number + + @staticmethod + def _pdg_number_from_string(value: str) -> int: + """Parse a string to get a PDG number. + + Parameters + ---------- + value : str + Particle identifier string + + Returns + ------- + int + PDG number + + Raises + ------ + ValueError + If string cannot be parsed as a valid particle identifier + + """ + s = value.strip() + if not s: + raise ValueError('Particle identifier cannot be empty.') + + lower = s.lower() + if lower.startswith('pdg:'): + code_str = lower[4:] + try: + return int(code_str) + except ValueError: + raise ValueError(f'Invalid PDG number: {code_str}') + + if lower in _ALIAS_PDG: + return _ALIAS_PDG[lower] + + # Assume it is a GNDS nuclide name + Z, A, m = zam(s) + if Z <= 0 or Z > 999 or A <= 0 or A > 999 or m < 0 or m > 9: + raise ValueError('Invalid Z/A/m for nuclear PDG number.') + return 1000000000 + Z * 10000 + A * 10 + m + + def __repr__(self) -> str: + return f'' + + def __str__(self) -> str: + """Return a canonical string representation of the particle type. + + Returns + ------- + str + Canonical name (e.g., 'neutron', 'He4', 'pdg:12345') + + """ + if self._pdg_number in _PDG_NAME: + return _PDG_NAME[self._pdg_number] + + if (zam_tuple := self.zam) is not None: + Z, A, m = zam_tuple + if Z <= 0 or Z > max(ATOMIC_SYMBOL) or A <= 0 or A > 999: + raise ValueError(f"Invalid nuclear PDG number: {self._pdg_number}") + return gnds_name(Z, A, m) + + return f'pdg:{self._pdg_number}' + + @property + def zam(self) -> 'tuple[int, int, int] | None': + """Return the (Z, A, m) tuple for nuclear particles. + + Returns + ------- + tuple of int or None + For nuclear particles, returns (Z, A, m) where Z is atomic number, + A is mass number, and m is metastable state. Returns None for + elementary particles. + + """ + if self._pdg_number < 1000000000: + return None + Z = (self._pdg_number // 10000) % 1000 + A = (self._pdg_number // 10) % 1000 + m = self._pdg_number % 10 + if Z <= 0 or A <= 0: + return None + else: + return (Z, A, m) + + @property + def is_nucleus(self) -> bool: + """Return whether this particle is a nucleus. + + Returns + ------- + bool + True if the particle is a nucleus (ion), False otherwise + + """ + return self.zam is not None + + +# Define common particle constants +ParticleType.NEUTRON = ParticleType(2112) +ParticleType.PHOTON = ParticleType(22) +ParticleType.ELECTRON = ParticleType(11) +ParticleType.POSITRON = ParticleType(-11) +ParticleType.PROTON = ParticleType(2212) +ParticleType.DEUTERON = ParticleType(1000010020) +ParticleType.TRITON = ParticleType(1000010030) +ParticleType.ALPHA = ParticleType(1000020040) diff --git a/openmc/source.py b/openmc/source.py index 5acf55c21..a11cfd6c8 100644 --- a/openmc/source.py +++ b/openmc/source.py @@ -1,7 +1,6 @@ from __future__ import annotations from abc import ABC, abstractmethod from collections.abc import Iterable, Sequence -from enum import IntEnum from numbers import Real from pathlib import Path import warnings @@ -19,6 +18,8 @@ from openmc.stats.multivariate import UnitSphere, Spatial from openmc.stats.univariate import Univariate from ._xml import get_elem_list, get_text from .mesh import MeshBase, StructuredMesh, UnstructuredMesh +from .particle_type import ParticleType +from .statepoint import _VERSION_STATEPOINT from .utility_funcs import input_path @@ -265,8 +266,8 @@ class IndependentSource(SourceBase): time distribution of source sites strength : float Strength of the source - particle : {'neutron', 'photon', 'electron', 'positron'} - Source particle type + particle : str or int or openmc.ParticleType + Source particle type (name, PDG number, or type) domains : iterable of openmc.Cell, openmc.Material, or openmc.Universe Domains to reject based on, i.e., if a sampled spatial location is not within one of these domains, it will be rejected. @@ -302,10 +303,9 @@ class IndependentSource(SourceBase): type : str Indicator of source type: 'independent' - .. versionadded:: 0.14.0 - - particle : {'neutron', 'photon', 'electron', 'positron'} - Source particle type + .. versionadded:: 0.14.0 + particle : str or int or openmc.ParticleType + Source particle type (alias, PDG number, or GNDS nuclide name) constraints : dict Constraints on sampled source particles. Valid keys include 'domain_type', 'domain_ids', 'time_bounds', 'energy_bounds', @@ -320,7 +320,7 @@ class IndependentSource(SourceBase): energy: openmc.stats.Univariate | None = None, time: openmc.stats.Univariate | None = None, strength: float = 1.0, - particle: str = 'neutron', + particle: str | int | ParticleType = 'neutron', domains: Sequence[openmc.Cell | openmc.Material | openmc.Universe] | None = None, constraints: dict[str, Any] | None = None @@ -405,14 +405,12 @@ class IndependentSource(SourceBase): self._time = time @property - def particle(self): + def particle(self) -> ParticleType: return self._particle @particle.setter def particle(self, particle): - cv.check_value('source particle', particle, - ['neutron', 'photon', 'electron', 'positron']) - self._particle = particle + self._particle = ParticleType(particle) def populate_xml_element(self, element): """Add necessary source information to an XML element @@ -423,7 +421,7 @@ class IndependentSource(SourceBase): XML element containing source data """ - element.set("particle", self.particle) + element.set("particle", str(self.particle)) if self.space is not None: element.append(self.space.to_xml_element()) if self.angle is not None: @@ -898,76 +896,6 @@ class FileSource(SourceBase): return cls(**kwargs) -class ParticleType(IntEnum): - """ - IntEnum class representing a particle type. Type - values mirror those found in the C++ class. - """ - NEUTRON = 0 - PHOTON = 1 - ELECTRON = 2 - POSITRON = 3 - - @classmethod - def from_string(cls, value: str): - """ - Constructs a ParticleType instance from a string. - - Parameters - ---------- - value : str - The string representation of the particle type. - - Returns - ------- - The corresponding ParticleType instance. - """ - try: - return cls[value.upper()] - except KeyError: - raise ValueError( - f"Invalid string for creation of {cls.__name__}: {value}") - - @classmethod - def from_pdg_number(cls, pdg_number: int) -> ParticleType: - """Constructs a ParticleType instance from a PDG number. - - The Particle Data Group at LBNL publishes a Monte Carlo particle - numbering scheme as part of the `Review of Particle Physics - <10.1103/PhysRevD.110.030001>`_. This method maps PDG numbers to the - corresponding :class:`ParticleType`. - - Parameters - ---------- - pdg_number : int - The PDG number of the particle type. - - Returns - ------- - The corresponding ParticleType instance. - """ - try: - return { - 2112: ParticleType.NEUTRON, - 22: ParticleType.PHOTON, - 11: ParticleType.ELECTRON, - -11: ParticleType.POSITRON, - }[pdg_number] - except KeyError: - raise ValueError(f"Unrecognized PDG number: {pdg_number}") - - def __repr__(self) -> str: - """ - Returns a string representation of the ParticleType instance. - - Returns: - str: The lowercase name of the ParticleType instance. - """ - return self.name.lower() - - # needed for < Python 3.11 - def __str__(self) -> str: - return self.__repr__() class SourceParticle: @@ -992,8 +920,8 @@ class SourceParticle: Delayed group particle was created in (neutrons only) surf_id : int Surface ID where particle is at, if any. - particle : ParticleType - Type of the particle + particle : ParticleType or str or int + Type of the particle (type, name, or PDG number) """ @@ -1006,7 +934,7 @@ class SourceParticle: wgt: float = 1.0, delayed_group: int = 0, surf_id: int = 0, - particle: ParticleType = ParticleType.NEUTRON + particle: ParticleType | str | int = ParticleType.NEUTRON ): self.r = tuple(r) @@ -1018,9 +946,16 @@ class SourceParticle: self.surf_id = surf_id self.particle = particle + @property + def particle(self) -> ParticleType: + return self._particle + + @particle.setter + def particle(self, particle): + self._particle = ParticleType(particle) + def __repr__(self): - name = self.particle.name.lower() - return f'' + return f'' def to_tuple(self) -> tuple: """Return source particle attributes as a tuple @@ -1032,7 +967,7 @@ class SourceParticle: """ return (self.r, self.u, self.E, self.time, self.wgt, - self.delayed_group, self.surf_id, self.particle.value) + self.delayed_group, self.surf_id, self.particle.pdg_number) def write_source_file( @@ -1116,12 +1051,7 @@ class ParticleList(list): particles = [] with mcpl.MCPLFile(filename) as f: for particle in f.particles: - # Determine particle type based on the PDG number - try: - particle_type = ParticleType.from_pdg_number( - particle.pdgcode) - except ValueError: - particle_type = "UNKNOWN" + particle_type = ParticleType(particle.pdgcode) # Create a source particle instance. Note that MCPL stores # energy in MeV and time in ms. @@ -1179,7 +1109,7 @@ class ParticleList(list): # Extract the attributes of the source particles into a list of tuples data = [(sp.r[0], sp.r[1], sp.r[2], sp.u[0], sp.u[1], sp.u[2], sp.E, sp.time, sp.wgt, sp.delayed_group, sp.surf_id, - sp.particle.name.lower()) for sp in self] + str(sp.particle)) for sp in self] # Define the column names for the DataFrame columns = ['x', 'y', 'z', 'u_x', 'u_y', 'u_z', 'E', 'time', 'wgt', @@ -1226,6 +1156,7 @@ class ParticleList(list): kwargs.setdefault('mode', 'w') with h5py.File(filename, **kwargs) as fh: fh.attrs['filetype'] = np.bytes_("source") + fh.attrs['version'] = np.array([_VERSION_STATEPOINT, 2]) fh.create_dataset('source_bank', data=arr, dtype=source_dtype) @@ -1337,7 +1268,7 @@ def read_collision_track_mcpl(file_path): data['material_id'].append(int(values_dict.get('material_id', 0))) data['universe_id'].append(int(values_dict.get('universe_id', 0))) data['n_collision'].append(int(values_dict.get('n_collision', 0))) - data['particle'].append(ParticleType.from_pdg_number(p.pdgcode)) + data['particle'].append(ParticleType(p.pdgcode)) data['parent_id'].append(int(values_dict.get('parent_id', 0))) data['progeny_id'].append(int(values_dict.get('progeny_id', 0))) diff --git a/openmc/tracks.py b/openmc/tracks.py index 81646e7d2..44e3c0eba 100644 --- a/openmc/tracks.py +++ b/openmc/tracks.py @@ -4,7 +4,8 @@ from collections.abc import Sequence import h5py from .checkvalue import check_filetype_version -from .source import SourceParticle, ParticleType +from .particle_type import ParticleType +from .source import SourceParticle from pathlib import Path @@ -25,7 +26,7 @@ states : numpy.ndarray """ def _particle_track_repr(self): - return f"" + return f"" ParticleTrack.__repr__ = _particle_track_repr @@ -92,8 +93,8 @@ class Track(Sequence): Parameters ---------- - particle : {'neutron', 'photon', 'electron', 'positron'} - Matching particle type + particle : str or int or openmc.ParticleType + Matching particle type (name, PDG number, or type) state_filter : function Function that takes a state (structured datatype) and returns a bool depending on some criteria. @@ -126,7 +127,7 @@ class Track(Sequence): for t in self: # Check for matching particle if particle is not None: - if t.particle.name.lower() != particle: + if t.particle != ParticleType(particle): continue # Apply arbitrary state filter @@ -184,7 +185,7 @@ class Track(Sequence): def sources(self): sources = [] for particle_track in self: - particle_type = ParticleType(particle_track.particle) + particle_type = particle_track.particle state = particle_track.states[0] sources.append( SourceParticle( diff --git a/openmc/weight_windows.py b/openmc/weight_windows.py index 5d52a579a..7797986df 100644 --- a/openmc/weight_windows.py +++ b/openmc/weight_windows.py @@ -10,13 +10,12 @@ import numpy as np import h5py import openmc -from openmc.filter import _PARTICLES from openmc.mesh import MeshBase, RectilinearMesh, CylindricalMesh, SphericalMesh, UnstructuredMesh import openmc.checkvalue as cv from openmc.checkvalue import PathLike from ._xml import get_elem_list, get_text, clean_indentation from .mixin import IDManagerMixin -from .utility_funcs import change_directory +from .particle_type import ParticleType class WeightWindows(IDManagerMixin): @@ -51,7 +50,7 @@ class WeightWindows(IDManagerMixin): A list of values for which each successive pair constitutes a range of energies in [eV] for a single bin. If no energy bins are provided, the maximum and minimum energy for the data available at runtime. - particle_type : {'neutron', 'photon'} + particle_type : str or int or openmc.ParticleType Particle type the weight windows apply to survival_ratio : float Ratio of the survival weight to the lower weight window bound for @@ -116,7 +115,7 @@ class WeightWindows(IDManagerMixin): upper_ww_bounds: Iterable[float] | None = None, upper_bound_ratio: float | None = None, energy_bounds: Iterable[Real] | None = None, - particle_type: str = 'neutron', + particle_type: str | int | openmc.ParticleType = 'neutron', survival_ratio: float = 3.0, max_lower_bound_ratio: float | None = None, max_split: int = 10, @@ -213,13 +212,15 @@ class WeightWindows(IDManagerMixin): self._mesh = mesh @property - def particle_type(self) -> str: + def particle_type(self) -> ParticleType: return self._particle_type @particle_type.setter - def particle_type(self, pt: str): - cv.check_value('Particle type', pt, _PARTICLES) - self._particle_type = pt + def particle_type(self, pt): + ptype = ParticleType(pt) + if ptype not in {ParticleType.NEUTRON, ParticleType.PHOTON}: + raise ValueError("Weight windows can only be applied for neutrons or photons") + self._particle_type = ptype @property def energy_bounds(self) -> Iterable[Real]: @@ -329,7 +330,7 @@ class WeightWindows(IDManagerMixin): subelement.text = str(self.mesh.id) subelement = ET.SubElement(element, 'particle_type') - subelement.text = self.particle_type + subelement.text = str(self.particle_type) if self.energy_bounds is not None: subelement = ET.SubElement(element, 'energy_bounds') @@ -494,7 +495,7 @@ class WeightWindowGenerator: A list of values for which each successive pair constitutes a range of energies in [eV] for a single bin. If no energy bins are provided, the maximum and minimum energy for the data available at runtime. - particle_type : {'neutron', 'photon'} + particle_type : str or int or openmc.ParticleType Particle type the weight windows apply to method : {'magic', 'fw_cadis'} The weight window generation methodology applied during an update. @@ -513,7 +514,7 @@ class WeightWindowGenerator: energy_bounds : Iterable of Real A list of values for which each successive pair constitutes a range of energies in [eV] for a single bin - particle_type : {'neutron', 'photon'} + particle_type : openmc.ParticleType Particle type the weight windows apply to method : {'magic', 'fw_cadis'} The weight window generation methodology applied during an update. @@ -534,7 +535,7 @@ class WeightWindowGenerator: self, mesh: openmc.MeshBase, energy_bounds: Sequence[float] | None = None, - particle_type: str = 'neutron', + particle_type: str | int | openmc.ParticleType = 'neutron', method: str = 'magic', max_realizations: int = 1, update_interval: int = 1, @@ -555,7 +556,7 @@ class WeightWindowGenerator: def __repr__(self): string = type(self).__name__ + '\n' string += f'\t{"Mesh":<20}=\t{self.mesh.id}\n' - string += f'\t{"Particle:":<20}=\t{self.particle_type}\n' + string += f'\t{"Particle:":<20}=\t{str(self.particle_type)}\n' string += f'\t{"Energy Bounds:":<20}=\t{self.energy_bounds}\n' string += f'\t{"Method":<20}=\t{self.method}\n' string += f'\t{"Max Realizations:":<20}=\t{self.max_realizations}\n' @@ -586,13 +587,15 @@ class WeightWindowGenerator: self._energy_bounds = eb @property - def particle_type(self) -> str: + def particle_type(self) -> ParticleType: return self._particle_type @particle_type.setter - def particle_type(self, pt: str): - cv.check_value('particle type', pt, ('neutron', 'photon')) - self._particle_type = pt + def particle_type(self, pt): + ptype = ParticleType(pt) + if ptype not in {ParticleType.NEUTRON, ParticleType.PHOTON}: + raise ValueError("Weight windows can only be applied for neutrons or photons") + self._particle_type = ptype @property def method(self) -> str: @@ -695,7 +698,7 @@ class WeightWindowGenerator: subelement = ET.SubElement(element, 'energy_bounds') subelement.text = ' '.join(str(e) for e in self.energy_bounds) particle_elem = ET.SubElement(element, 'particle_type') - particle_elem.text = self.particle_type + particle_elem.text = str(self.particle_type) realizations_elem = ET.SubElement(element, 'max_realizations') realizations_elem.text = str(self.max_realizations) update_interval_elem = ET.SubElement(element, 'update_interval') @@ -730,7 +733,7 @@ class WeightWindowGenerator: mesh_id = int(get_text(elem, 'mesh')) mesh = meshes[mesh_id] - + energy_bounds = get_elem_list(elem, "energy_bounds, float") particle_type = get_text(elem, 'particle_type') diff --git a/src/bremsstrahlung.cpp b/src/bremsstrahlung.cpp index a2320e0b4..d77066fb0 100644 --- a/src/bremsstrahlung.cpp +++ b/src/bremsstrahlung.cpp @@ -31,13 +31,13 @@ void thick_target_bremsstrahlung(Particle& p, double* E_lost) if (p.material() == MATERIAL_VOID) return; - int photon = static_cast(ParticleType::photon); + int photon = ParticleType::photon().transport_index(); if (p.E() < settings::energy_cutoff[photon]) return; // Get bremsstrahlung data for this material and particle type BremsstrahlungData* mat; - if (p.type() == ParticleType::positron) { + if (p.type() == ParticleType::positron()) { mat = &model::materials[p.material()]->ttb_->positron; } else { mat = &model::materials[p.material()]->ttb_->electron; @@ -119,7 +119,7 @@ void thick_target_bremsstrahlung(Particle& p, double* E_lost) } // Create secondary photon - p.create_secondary(p.wgt(), p.u(), w, ParticleType::photon); + p.create_secondary(p.wgt(), p.u(), w, ParticleType::photon()); *E_lost += w; } } diff --git a/src/material.cpp b/src/material.cpp index 54caa3840..072e6deca 100644 --- a/src/material.cpp +++ b/src/material.cpp @@ -819,9 +819,9 @@ void Material::calculate_xs(Particle& p) const p.macro_xs().fission = 0.0; p.macro_xs().nu_fission = 0.0; - if (p.type() == ParticleType::neutron) { + if (p.type().is_neutron()) { this->calculate_neutron_xs(p); - } else if (p.type() == ParticleType::photon) { + } else if (p.type().is_photon()) { this->calculate_photon_xs(p); } } @@ -829,7 +829,7 @@ void Material::calculate_xs(Particle& p) const void Material::calculate_neutron_xs(Particle& p) const { // Find energy index on energy grid - int neutron = static_cast(ParticleType::neutron); + int neutron = ParticleType::neutron().transport_index(); int i_grid = std::log(p.E() / data::energy_min[neutron]) / simulation::log_spacing; diff --git a/src/mcpl_interface.cpp b/src/mcpl_interface.cpp index 256f3343f..30c41ec5a 100644 --- a/src/mcpl_interface.cpp +++ b/src/mcpl_interface.cpp @@ -321,25 +321,7 @@ inline void ensure_mcpl_ready_or_fatal() SourceSite mcpl_particle_to_site(const mcpl_particle_repr_t* particle_repr) { SourceSite site; - switch (particle_repr->pdgcode) { - case 2112: - site.particle = ParticleType::neutron; - break; - case 22: - site.particle = ParticleType::photon; - break; - case 11: - site.particle = ParticleType::electron; - break; - case -11: - site.particle = ParticleType::positron; - break; - default: - fatal_error(fmt::format( - "MCPL: Encountered unexpected PDG code {} when converting to SourceSite.", - particle_repr->pdgcode)); - break; - } + site.particle = ParticleType {particle_repr->pdgcode}; // Copy position and direction site.r.x = particle_repr->position[0]; @@ -368,7 +350,6 @@ vector mcpl_source_sites(std::string path) } size_t n_particles_in_file = g_mcpl_api->hdr_nparticles(mcpl_file); - size_t n_skipped = 0; if (n_particles_in_file > 0) { sites.reserve(n_particles_in_file); } @@ -381,31 +362,16 @@ vector mcpl_source_sites(std::string path) path, sites.size(), n_particles_in_file)); break; } - if (p_repr->pdgcode == 2112 || p_repr->pdgcode == 22 || - p_repr->pdgcode == 11 || p_repr->pdgcode == -11) { - sites.push_back(mcpl_particle_to_site(p_repr)); - } else { - n_skipped++; - } + sites.push_back(mcpl_particle_to_site(p_repr)); } g_mcpl_api->close_file(mcpl_file); - if (n_skipped > 0 && n_particles_in_file > 0) { - double percent_skipped = - 100.0 * static_cast(n_skipped) / n_particles_in_file; - warning(fmt::format( - "MCPL: Skipped {} of {} total particles ({:.1f}%) in file '{}' because " - "their type is not supported by OpenMC.", - n_skipped, n_particles_in_file, percent_skipped, path)); - } - if (sites.empty()) { if (n_particles_in_file > 0) { fatal_error(fmt::format( - "MCPL file '{}' contained {} particles, but none were of the supported " - "types (neutron, photon, electron, positron). OpenMC cannot proceed " - "without source particles.", + "MCPL file '{}' contained {} particles, but no particles could be " + "read.", path, n_particles_in_file)); } else { fatal_error(fmt::format( @@ -461,22 +427,7 @@ void write_mcpl_source_bank_internal(mcpl_outfile_t* file_id, p_repr.ekin = site.E * 1e-6; p_repr.time = site.time * 1e3; p_repr.weight = site.wgt; - switch (site.particle) { - case ParticleType::neutron: - p_repr.pdgcode = 2112; - break; - case ParticleType::photon: - p_repr.pdgcode = 22; - break; - case ParticleType::electron: - p_repr.pdgcode = 11; - break; - case ParticleType::positron: - p_repr.pdgcode = -11; - break; - default: - continue; - } + p_repr.pdgcode = site.particle.pdg_number(); g_mcpl_api->add_particle(file_id, &p_repr); } } @@ -633,22 +584,7 @@ void write_mcpl_collision_track_internal(mcpl_outfile_t* file_id, p_repr.ekin = site.E * 1e-6; p_repr.time = site.time * 1e3; p_repr.weight = site.wgt; - switch (site.particle) { - case ParticleType::neutron: - p_repr.pdgcode = 2112; - break; - case ParticleType::photon: - p_repr.pdgcode = 22; - break; - case ParticleType::electron: - p_repr.pdgcode = 11; - break; - case ParticleType::positron: - p_repr.pdgcode = -11; - break; - default: - continue; - } + p_repr.pdgcode = site.particle.pdg_number(); g_mcpl_api->add_particle(file_id, &p_repr); } } else { diff --git a/src/mesh.cpp b/src/mesh.cpp index 0b45774ff..a72b1441f 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -486,7 +486,7 @@ void Mesh::material_volumes(int nx, int ny, int nz, int table_size, SourceSite site; site.E = 1.0; - site.particle = ParticleType::neutron; + site.particle = ParticleType::neutron(); for (int axis = 0; axis < 3; ++axis) { // Set starting position and direction diff --git a/src/mgxs_interface.cpp b/src/mgxs_interface.cpp index ed734d401..34f87d179 100644 --- a/src/mgxs_interface.cpp +++ b/src/mgxs_interface.cpp @@ -244,7 +244,7 @@ void MgxsInterface::read_header(const std::string& path_cross_sections) void put_mgxs_header_data_to_globals() { // Get the minimum and maximum energies - int neutron = static_cast(ParticleType::neutron); + int neutron = ParticleType::neutron().transport_index(); data::energy_min[neutron] = data::mg.energy_bins_.back(); data::energy_max[neutron] = data::mg.energy_bins_.front(); diff --git a/src/nuclide.cpp b/src/nuclide.cpp index 5ae6e30ee..69e603a7c 100644 --- a/src/nuclide.cpp +++ b/src/nuclide.cpp @@ -379,7 +379,7 @@ void Nuclide::create_derived( auto pprod = xt::view(xs_[t], xt::range(j, j + n), XS_PHOTON_PROD); for (const auto& p : rx->products_) { - if (p.particle_ == ParticleType::photon) { + if (p.particle_.is_photon()) { for (int k = 0; k < n; ++k) { double E = grid_[t].energy[k + j]; @@ -501,7 +501,7 @@ void Nuclide::create_derived( void Nuclide::init_grid() { - int neutron = static_cast(ParticleType::neutron); + int neutron = ParticleType::neutron().transport_index(); double E_min = data::energy_min[neutron]; double E_max = data::energy_max[neutron]; int M = settings::n_log_bins; @@ -552,7 +552,7 @@ double Nuclide::nu(double E, EmissionMode mode, int group) const for (int i = 1; i < rx->products_.size(); ++i) { // Skip any non-neutron products const auto& product = rx->products_[i]; - if (product.particle_ != ParticleType::neutron) + if (!product.particle_.is_neutron()) continue; // Evaluate yield diff --git a/src/output.cpp b/src/output.cpp index 80e2b10ab..ae2daaffc 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -155,21 +155,21 @@ std::string time_stamp() void print_particle(Particle& p) { // Display particle type and ID. - switch (p.type()) { - case ParticleType::neutron: + switch (p.type().pdg_number()) { + case PDG_NEUTRON: fmt::print("Neutron "); break; - case ParticleType::photon: + case PDG_PHOTON: fmt::print("Photon "); break; - case ParticleType::electron: + case PDG_ELECTRON: fmt::print("Electron "); break; - case ParticleType::positron: + case PDG_POSITRON: fmt::print("Positron "); break; default: - fmt::print("Unknown Particle "); + fmt::print("Particle {} ", p.type().str()); } fmt::print("{}\n", p.id()); diff --git a/src/particle.cpp b/src/particle.cpp index b9f9c8f86..a1176abc7 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -48,17 +48,19 @@ double Particle::speed() const if (settings::run_CE) { // Determine mass in eV/c^2 double mass; - switch (this->type()) { - case ParticleType::neutron: + switch (this->type().pdg_number()) { + case PDG_NEUTRON: mass = MASS_NEUTRON_EV; break; - case ParticleType::photon: + case PDG_PHOTON: mass = 0.0; break; - case ParticleType::electron: - case ParticleType::positron: + case PDG_ELECTRON: + case PDG_POSITRON: mass = MASS_ELECTRON_EV; break; + default: + fatal_error("Unsupported particle for speed calculation."); } // Equivalent to C * sqrt(1-(m/(m+E))^2) without problem at E<E() * (this->E() + 2 * mass)) / @@ -77,7 +79,11 @@ bool Particle::create_secondary( { // If energy is below cutoff for this particle, don't create secondary // particle - if (E < settings::energy_cutoff[static_cast(type)]) { + int idx = type.transport_index(); + if (idx == C_NONE) { + return false; + } + if (E < settings::energy_cutoff[idx]) { return false; } @@ -235,7 +241,8 @@ void Particle::event_advance() boundary() = distance_to_boundary(*this); // Sample a distance to collision - if (type() == ParticleType::electron || type() == ParticleType::positron) { + if (type() == ParticleType::electron() || + type() == ParticleType::positron()) { collision_distance() = material() == MATERIAL_VOID ? INFINITY : 0.0; } else if (macro_xs().total == 0.0) { collision_distance() = INFINITY; @@ -244,7 +251,7 @@ void Particle::event_advance() } double speed = this->speed(); - double time_cutoff = settings::time_cutoff[static_cast(type())]; + double time_cutoff = settings::time_cutoff[type().transport_index()]; double distance_cutoff = (time_cutoff < INFTY) ? (time_cutoff - time()) * speed : INFTY; @@ -269,8 +276,7 @@ void Particle::event_advance() } // Score track-length estimate of k-eff - if (settings::run_mode == RunMode::EIGENVALUE && - type() == ParticleType::neutron) { + if (settings::run_mode == RunMode::EIGENVALUE && type().is_neutron()) { keff_tally_tracklength() += wgt() * distance * macro_xs().nu_fission; } @@ -331,8 +337,7 @@ void Particle::event_cross_surface() void Particle::event_collide() { // Score collision estimate of keff - if (settings::run_mode == RunMode::EIGENVALUE && - type() == ParticleType::neutron) { + if (settings::run_mode == RunMode::EIGENVALUE && type().is_neutron()) { keff_tally_collision() += wgt() * macro_xs().nu_fission / macro_xs().total; } @@ -370,8 +375,7 @@ void Particle::event_collide() } } - if (!model::active_pulse_height_tallies.empty() && - type() == ParticleType::photon) { + if (!model::active_pulse_height_tallies.empty() && type().is_photon()) { pht_collision_energy(); } @@ -442,7 +446,7 @@ void Particle::event_revive_from_secondary() // Subtract secondary particle energy from interim pulse-height results if (!model::active_pulse_height_tallies.empty() && - this->type() == ParticleType::photon) { + this->type().is_photon()) { // Since the birth cell of the particle has not been set we // have to determine it before the energy of the secondary particle can be // removed from the pulse-height of this cell. @@ -525,7 +529,7 @@ void Particle::pht_collision_energy() // If the energy of the particle is below the cutoff, it will not be sampled // so its energy is added to the pulse-height in the cell - int photon = static_cast(ParticleType::photon); + int photon = ParticleType::photon().transport_index(); if (E() < settings::energy_cutoff[photon]) { pht_storage()[index] += E(); } @@ -824,7 +828,7 @@ void Particle::write_restart() const break; } write_dataset(file_id, "id", id()); - write_dataset(file_id, "type", static_cast(type())); + write_dataset(file_id, "type", type().pdg_number()); int64_t i = current_work(); if (settings::run_mode == RunMode::EIGENVALUE) { @@ -878,37 +882,6 @@ void Particle::update_neutron_xs( //============================================================================== // Non-method functions //============================================================================== - -std::string particle_type_to_str(ParticleType type) -{ - switch (type) { - case ParticleType::neutron: - return "neutron"; - case ParticleType::photon: - return "photon"; - case ParticleType::electron: - return "electron"; - case ParticleType::positron: - return "positron"; - } - UNREACHABLE(); -} - -ParticleType str_to_particle_type(std::string str) -{ - if (str == "neutron") { - return ParticleType::neutron; - } else if (str == "photon") { - return ParticleType::photon; - } else if (str == "electron") { - return ParticleType::electron; - } else if (str == "positron") { - return ParticleType::positron; - } else { - throw std::invalid_argument {fmt::format("Invalid particle name: {}", str)}; - } -} - void add_surf_source_to_bank(Particle& p, const Surface& surf) { if (simulation::current_batch <= settings::n_inactive || diff --git a/src/particle_restart.cpp b/src/particle_restart.cpp index 6b7778211..f02fcb94b 100644 --- a/src/particle_restart.cpp +++ b/src/particle_restart.cpp @@ -31,6 +31,16 @@ void read_particle_restart(Particle& p, RunMode& previous_run_mode) hid_t file_id = file_open(settings::path_particle_restart, 'r'); // Read data from file + bool legacy_particle_codes = true; + if (attribute_exists(file_id, "version")) { + array version; + read_attribute(file_id, "version", version); + if (version[0] > VERSION_PARTICLE_RESTART[0] || + (version[0] == VERSION_PARTICLE_RESTART[0] && version[1] >= 1)) { + legacy_particle_codes = false; + } + } + read_dataset(file_id, "current_batch", simulation::current_batch); read_dataset(file_id, "generations_per_batch", settings::gen_per_batch); read_dataset(file_id, "current_generation", simulation::current_gen); @@ -45,7 +55,8 @@ void read_particle_restart(Particle& p, RunMode& previous_run_mode) read_dataset(file_id, "id", p.id()); int type; read_dataset(file_id, "type", type); - p.type() = static_cast(type); + p.type() = legacy_particle_codes ? legacy_particle_index_to_type(type) + : ParticleType {type}; read_dataset(file_id, "weight", p.wgt()); read_dataset(file_id, "energy", p.E()); read_dataset(file_id, "xyz", p.r()); diff --git a/src/particle_type.cpp b/src/particle_type.cpp new file mode 100644 index 000000000..fe8f9fe2a --- /dev/null +++ b/src/particle_type.cpp @@ -0,0 +1,246 @@ +#include "openmc/particle_type.h" + +#include +#include +#include + +#include "openmc/string_utils.h" + +namespace openmc { +namespace { + +constexpr const char* ATOMIC_SYMBOL[] = {"", "H", "He", "Li", "Be", "B", "C", + "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", + "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", + "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", + "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", + "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", + "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", + "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", + "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", + "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og"}; + +constexpr int MAX_Z = + static_cast(sizeof(ATOMIC_SYMBOL) / sizeof(ATOMIC_SYMBOL[0])) - 1; + +bool is_integer_string(const std::string& s) +{ + if (s.empty()) + return false; + size_t i = 0; + if (s[0] == '-' || s[0] == '+') { + if (s.size() == 1) + return false; + i = 1; + } + for (; i < s.size(); ++i) { + if (!std::isdigit(static_cast(s[i]))) + return false; + } + return true; +} + +int atomic_number_from_symbol(std::string_view symbol) +{ + for (int z = 1; z <= MAX_Z; ++z) { + if (symbol == ATOMIC_SYMBOL[z]) { + return z; + } + } + return 0; +} + +bool parse_gnds_nuclide(std::string_view name, int& Z, int& A, int& m) +{ + if (name.empty()) + return false; + + size_t pos = 0; + if (!std::isupper(static_cast(name[pos]))) + return false; + + std::string symbol; + symbol += name[pos++]; + if (pos < name.size() && + std::islower(static_cast(name[pos]))) { + symbol += name[pos++]; + } + + if (pos >= name.size() || + !std::isdigit(static_cast(name[pos]))) { + return false; + } + + size_t a_start = pos; + while ( + pos < name.size() && std::isdigit(static_cast(name[pos]))) { + ++pos; + } + A = std::stoi(std::string {name.substr(a_start, pos - a_start)}); + if (A <= 0 || A > 999) + return false; + + m = 0; + if (pos < name.size()) { + if (name[pos] != '_' || pos + 2 >= name.size() || name[pos + 1] != 'm') { + return false; + } + pos += 2; + size_t m_start = pos; + while (pos < name.size() && + std::isdigit(static_cast(name[pos]))) { + ++pos; + } + if (m_start == pos) + return false; + m = std::stoi(std::string {name.substr(m_start, pos - m_start)}); + if (m < 0 || m > 9) + return false; + } + + if (pos != name.size()) + return false; + + Z = atomic_number_from_symbol(symbol); + return Z != 0; +} + +// Helper to convert nuclear PDG number to nuclide name +std::string nuclide_name_from_pdg(int32_t pdg) +{ + int32_t code = pdg; + int m = code % 10; + int A = (code / 10) % 1000; + int Z = (code / 10000) % 1000; + + if (Z <= 0 || Z > MAX_Z || A <= 0 || A > 999) { + throw std::invalid_argument { + "Invalid nuclear PDG number: " + std::to_string(pdg)}; + } + + std::string name = ATOMIC_SYMBOL[Z] + std::to_string(A); + if (m > 0) { + name += "_m" + std::to_string(m); + } + return name; +} + +} // namespace + +//============================================================================== +// ParticleType member function implementations +//============================================================================== + +ParticleType::ParticleType(std::string_view str) +{ + std::string s {str}; + strtrim(s); + if (s.empty()) { + throw std::invalid_argument {"Particle string is empty."}; + } + + std::string lower = s; + to_lower(lower); + + // Check for pdg: prefix + if (starts_with(lower, "pdg:")) { + std::string value_str = lower.substr(4); + if (!is_integer_string(value_str)) { + throw std::invalid_argument {"Invalid PDG number: " + value_str}; + } + pdg_number_ = std::stoi(value_str); + return; + } + + // Check for known particle names + if (lower == "neutron" || lower == "n") { + pdg_number_ = PDG_NEUTRON; + return; + } + if (lower == "photon" || lower == "gamma") { + pdg_number_ = PDG_PHOTON; + return; + } + if (lower == "electron") { + pdg_number_ = PDG_ELECTRON; + return; + } + if (lower == "positron") { + pdg_number_ = PDG_POSITRON; + return; + } + if (lower == "proton" || lower == "p" || lower == "h1") { + pdg_number_ = PDG_PROTON; + return; + } + if (lower == "deuteron" || lower == "d" || lower == "h2") { + pdg_number_ = PDG_DEUTERON; + return; + } + if (lower == "triton" || lower == "t" || lower == "h3") { + pdg_number_ = PDG_TRITON; + return; + } + if (lower == "alpha" || lower == "he4") { + pdg_number_ = PDG_ALPHA; + return; + } + + // Check for integer string + if (is_integer_string(s)) { + pdg_number_ = std::stoi(s); + return; + } + + // Try to parse as GNDS nuclide name + int Z = 0; + int A = 0; + int m = 0; + if (!parse_gnds_nuclide(s, Z, A, m)) { + throw std::invalid_argument {"Invalid nuclide name: " + s}; + } + pdg_number_ = 1000000000 + Z * 10000 + A * 10 + m; +} + +std::string ParticleType::str() const +{ + if (pdg_number_ == PDG_NEUTRON) + return "neutron"; + if (pdg_number_ == PDG_PHOTON) + return "photon"; + if (pdg_number_ == PDG_ELECTRON) + return "electron"; + if (pdg_number_ == PDG_POSITRON) + return "positron"; + if (pdg_number_ == PDG_PROTON) + return "proton"; + + if (is_nucleus()) { + return nuclide_name_from_pdg(pdg_number_); + } + + return "pdg:" + std::to_string(pdg_number_); +} + +//============================================================================== +// Free function implementations +//============================================================================== + +ParticleType legacy_particle_index_to_type(int index) +{ + switch (index) { + case 0: + return ParticleType {PDG_NEUTRON}; + case 1: + return ParticleType {PDG_PHOTON}; + case 2: + return ParticleType {PDG_ELECTRON}; + case 3: + return ParticleType {PDG_POSITRON}; + default: + throw std::invalid_argument { + "Invalid legacy particle index: " + std::to_string(index)}; + } +} + +} // namespace openmc diff --git a/src/photon.cpp b/src/photon.cpp index 4926e3eae..951acb9fb 100644 --- a/src/photon.cpp +++ b/src/photon.cpp @@ -293,7 +293,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) close_group(rgroup); // Truncate the bremsstrahlung data at the cutoff energy - int photon = static_cast(ParticleType::photon); + int photon = ParticleType::photon().transport_index(); const auto& E {electron_energy}; double cutoff = settings::energy_cutoff[photon]; if (cutoff > E(0)) { @@ -805,7 +805,7 @@ void PhotonInteraction::atomic_relaxation(int i_shell, Particle& p) const if (shell.transitions.empty()) { Direction u = isotropic_direction(p.current_seed()); double E = shell.binding_energy; - p.create_secondary(p.wgt(), u, E, ParticleType::photon); + p.create_secondary(p.wgt(), u, E, ParticleType::photon()); continue; } @@ -833,12 +833,13 @@ void PhotonInteraction::atomic_relaxation(int i_shell, Particle& p) const holes[n_holes++] = transition.secondary_subshell; // Create auger electron - p.create_secondary(p.wgt(), u, transition.energy, ParticleType::electron); + p.create_secondary( + p.wgt(), u, transition.energy, ParticleType::electron()); } else { // Radiative transition -- get X-ray energy // Create fluorescent photon - p.create_secondary(p.wgt(), u, transition.energy, ParticleType::photon); + p.create_secondary(p.wgt(), u, transition.energy, ParticleType::photon()); } } } diff --git a/src/physics.cpp b/src/physics.cpp index 41509af97..05a9e59d9 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -46,27 +46,29 @@ void collision(Particle& p) ++(p.n_collision()); // Sample reaction for the material the particle is in - switch (p.type()) { - case ParticleType::neutron: + switch (p.type().pdg_number()) { + case PDG_NEUTRON: sample_neutron_reaction(p); break; - case ParticleType::photon: + case PDG_PHOTON: sample_photon_reaction(p); break; - case ParticleType::electron: + case PDG_ELECTRON: sample_electron_reaction(p); break; - case ParticleType::positron: + case PDG_POSITRON: sample_positron_reaction(p); break; + default: + fatal_error("Unsupported particle PDG for collision sampling."); } if (settings::weight_window_checkpoint_collision) apply_weight_windows(p); // Kill particle if energy falls below cutoff - int type = static_cast(p.type()); - if (p.E() < settings::energy_cutoff[type]) { + int type = p.type().transport_index(); + if (type != C_NONE && p.E() < settings::energy_cutoff[type]) { p.wgt() = 0.0; } @@ -75,11 +77,11 @@ void collision(Particle& p) std::string msg; if (p.event() == TallyEvent::KILL) { msg = fmt::format(" Killed. Energy = {} eV.", p.E()); - } else if (p.type() == ParticleType::neutron) { + } else if (p.type().is_neutron()) { msg = fmt::format(" {} with {}. Energy = {} eV.", reaction_name(p.event_mt()), data::nuclides[p.event_nuclide()]->name_, p.E()); - } else if (p.type() == ParticleType::photon) { + } else if (p.type().is_photon()) { msg = fmt::format(" {} with {}. Energy = {} eV.", reaction_name(p.event_mt()), to_element(data::nuclides[p.event_nuclide()]->name_), p.E()); @@ -208,7 +210,7 @@ void create_fission_sites(Particle& p, int i_nuclide, const Reaction& rx) // Initialize fission site object with particle data SourceSite site; site.r = p.r(); - site.particle = ParticleType::neutron; + site.particle = ParticleType::neutron(); site.time = p.time(); site.wgt = 1. / weight; site.surf_id = 0; @@ -218,7 +220,7 @@ void create_fission_sites(Particle& p, int i_nuclide, const Reaction& rx) // Reject site if it exceeds time cutoff if (site.delayed_group > 0) { - double t_cutoff = settings::time_cutoff[static_cast(site.particle)]; + double t_cutoff = settings::time_cutoff[site.particle.transport_index()]; if (site.time > t_cutoff) { continue; } @@ -289,7 +291,7 @@ void sample_photon_reaction(Particle& p) // Kill photon if below energy cutoff -- an extra check is made here because // photons with energy below the cutoff may have been produced by neutrons // reactions or atomic relaxation - int photon = static_cast(ParticleType::photon); + int photon = ParticleType::photon().transport_index(); if (p.E() < settings::energy_cutoff[photon]) { p.E() = 0.0; p.wgt() = 0.0; @@ -339,13 +341,13 @@ void sample_photon_reaction(Particle& p) // Create Compton electron double phi = uniform_distribution(0., 2.0 * PI, p.current_seed()); double E_electron = (alpha - alpha_out) * MASS_ELECTRON_EV - e_b; - int electron = static_cast(ParticleType::electron); + int electron = ParticleType::electron().transport_index(); if (E_electron >= settings::energy_cutoff[electron]) { double mu_electron = (alpha - alpha_out * p.mu()) / std::sqrt(alpha * alpha + alpha_out * alpha_out - 2.0 * alpha * alpha_out * p.mu()); Direction u = rotate_angle(p.u(), mu_electron, &phi, p.current_seed()); - p.create_secondary(p.wgt(), u, E_electron, ParticleType::electron); + p.create_secondary(p.wgt(), u, E_electron, ParticleType::electron()); } // Allow electrons to fill orbital and produce Auger electrons and @@ -418,7 +420,7 @@ void sample_photon_reaction(Particle& p) u.z = std::sqrt(1.0 - mu * mu) * std::sin(phi); // Create secondary electron - p.create_secondary(p.wgt(), u, E_electron, ParticleType::electron); + p.create_secondary(p.wgt(), u, E_electron, ParticleType::electron()); // Allow electrons to fill orbital and produce auger electrons // and fluorescent photons @@ -443,12 +445,11 @@ void sample_photon_reaction(Particle& p) // Create secondary electron Direction u = rotate_angle(p.u(), mu_electron, nullptr, p.current_seed()); - p.create_secondary(p.wgt(), u, E_electron, ParticleType::electron); + p.create_secondary(p.wgt(), u, E_electron, ParticleType::electron()); // Create secondary positron u = rotate_angle(p.u(), mu_positron, nullptr, p.current_seed()); - p.create_secondary(p.wgt(), u, E_positron, ParticleType::positron); - + p.create_secondary(p.wgt(), u, E_positron, ParticleType::positron()); p.event() = TallyEvent::ABSORB; p.event_mt() = PAIR_PROD; p.wgt() = 0.0; @@ -483,8 +484,8 @@ void sample_positron_reaction(Particle& p) Direction u = isotropic_direction(p.current_seed()); // Create annihilation photon pair traveling in opposite directions - p.create_secondary(p.wgt(), u, MASS_ELECTRON_EV, ParticleType::photon); - p.create_secondary(p.wgt(), -u, MASS_ELECTRON_EV, ParticleType::photon); + p.create_secondary(p.wgt(), u, MASS_ELECTRON_EV, ParticleType::photon()); + p.create_secondary(p.wgt(), -u, MASS_ELECTRON_EV, ParticleType::photon()); p.E() = 0.0; p.wgt() = 0.0; @@ -609,7 +610,7 @@ void sample_photon_product( continue; for (int j = 0; j < rx->products_.size(); ++j) { - if (rx->products_[j].particle_ == ParticleType::photon) { + if (rx->products_[j].particle_.is_photon()) { // For fission, artificially increase the photon yield to account // for delayed photons double f = 1.0; @@ -1098,7 +1099,7 @@ void sample_fission_neutron( rx.products_[site->delayed_group].sample(E_in, site->E, mu, seed); // resample if energy is greater than maximum neutron energy - constexpr int neutron = static_cast(ParticleType::neutron); + int neutron = ParticleType::neutron().transport_index(); if (site->E < data::energy_max[neutron]) break; @@ -1158,7 +1159,7 @@ void inelastic_scatter(const Nuclide& nuc, const Reaction& rx, Particle& p) if (std::floor(yield) == yield && yield > 0) { // If yield is integral, create exactly that many secondary particles for (int i = 0; i < static_cast(std::round(yield)) - 1; ++i) { - p.create_secondary(p.wgt(), p.u(), p.E(), ParticleType::neutron); + p.create_secondary(p.wgt(), p.u(), p.E(), ParticleType::neutron()); } } else { // Otherwise, change weight of particle based on yield @@ -1214,7 +1215,7 @@ void sample_secondary_photons(Particle& p, int i_nuclide) } // Create the secondary photon - bool created_photon = p.create_secondary(wgt, u, E, ParticleType::photon); + bool created_photon = p.create_secondary(wgt, u, E, ParticleType::photon()); // Tag secondary particle with parent nuclide if (created_photon && settings::use_decay_photons) { diff --git a/src/physics_mg.cpp b/src/physics_mg.cpp index 4c28cb179..866d4d728 100644 --- a/src/physics_mg.cpp +++ b/src/physics_mg.cpp @@ -136,7 +136,7 @@ void create_fission_sites(Particle& p) // Initialize fission site object with particle data SourceSite site; site.r = p.r(); - site.particle = ParticleType::neutron; + site.particle = ParticleType::neutron(); site.time = p.time(); site.wgt = 1. / weight; @@ -171,7 +171,7 @@ void create_fission_sites(Particle& p) site.time -= std::log(prn(p.current_seed())) / decay_rate; // Reject site if it exceeds time cutoff - double t_cutoff = settings::time_cutoff[static_cast(site.particle)]; + double t_cutoff = settings::time_cutoff[site.particle.transport_index()]; if (site.time > t_cutoff) { continue; } diff --git a/src/reaction.cpp b/src/reaction.cpp index d96790c6d..9ac5a1f52 100644 --- a/src/reaction.cpp +++ b/src/reaction.cpp @@ -70,9 +70,8 @@ Reaction::Reaction( if (settings::use_decay_photons) { // Remove photon products for D1S method - products_.erase( - std::remove_if(products_.begin(), products_.end(), - [](const auto& p) { return p.particle_ == ParticleType::photon; }), + products_.erase(std::remove_if(products_.begin(), products_.end(), + [](const auto& p) { return p.particle_.is_photon(); }), products_.end()); // Determine product for D1S method diff --git a/src/reaction_product.cpp b/src/reaction_product.cpp index 3ba2c0cfb..ee560d607 100644 --- a/src/reaction_product.cpp +++ b/src/reaction_product.cpp @@ -26,7 +26,7 @@ ReactionProduct::ReactionProduct(hid_t group) // Read particle type std::string temp; read_attribute(group, "particle", temp); - particle_ = str_to_particle_type(temp); + particle_ = ParticleType {temp}; // Read emission mode and decay rate read_attribute(group, "emission_mode", temp); @@ -42,7 +42,7 @@ ReactionProduct::ReactionProduct(hid_t group) if (emission_mode_ == EmissionMode::delayed) { if (attribute_exists(group, "decay_rate")) { read_attribute(group, "decay_rate", decay_rate_); - } else if (particle_ == ParticleType::neutron) { + } else if (particle_.is_neutron()) { warning(fmt::format("Decay rate doesn't exist for delayed neutron " "emission ({}).", object_name(group))); @@ -85,7 +85,7 @@ ReactionProduct::ReactionProduct(hid_t group) ReactionProduct::ReactionProduct(const ChainNuclide::Product& product) { - particle_ = ParticleType::photon; + particle_ = ParticleType::photon(); emission_mode_ = EmissionMode::delayed; // Get chain nuclide object for radionuclide diff --git a/src/simulation.cpp b/src/simulation.cpp index b536ae588..18e40a8bc 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -687,7 +687,7 @@ void initialize_data() for (const auto& nuc : data::nuclides) { if (nuc->grid_.size() >= 1) { - int neutron = static_cast(ParticleType::neutron); + int neutron = ParticleType::neutron().transport_index(); data::energy_min[neutron] = std::max(data::energy_min[neutron], nuc->grid_[0].energy.front()); data::energy_max[neutron] = @@ -698,7 +698,7 @@ void initialize_data() if (settings::photon_transport) { for (const auto& elem : data::elements) { if (elem->energy_.size() >= 1) { - int photon = static_cast(ParticleType::photon); + int photon = ParticleType::photon().transport_index(); int n = elem->energy_.size(); data::energy_min[photon] = std::max(data::energy_min[photon], std::exp(elem->energy_(1))); @@ -711,9 +711,9 @@ void initialize_data() // Determine if minimum/maximum energy for bremsstrahlung is greater/less // than the current minimum/maximum if (data::ttb_e_grid.size() >= 1) { - int photon = static_cast(ParticleType::photon); - int electron = static_cast(ParticleType::electron); - int positron = static_cast(ParticleType::positron); + int photon = ParticleType::photon().transport_index(); + int electron = ParticleType::electron().transport_index(); + int positron = ParticleType::positron().transport_index(); int n_e = data::ttb_e_grid.size(); const std::vector charged = {electron, positron}; @@ -737,7 +737,7 @@ void initialize_data() // grid has not been allocated if (nuc->grid_.size() > 0) { double max_E = nuc->grid_[0].energy.back(); - int neutron = static_cast(ParticleType::neutron); + int neutron = ParticleType::neutron().transport_index(); if (max_E == data::energy_max[neutron]) { write_message(7, "Maximum neutron transport energy: {} eV for {}", data::energy_max[neutron], nuc->name_); @@ -754,7 +754,7 @@ void initialize_data() for (auto& nuc : data::nuclides) { nuc->init_grid(); } - int neutron = static_cast(ParticleType::neutron); + int neutron = ParticleType::neutron().transport_index(); simulation::log_spacing = std::log(data::energy_max[neutron] / data::energy_min[neutron]) / settings::n_log_bins; diff --git a/src/source.cpp b/src/source.cpp index b30b964d3..8bd9c7893 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -37,6 +37,20 @@ namespace openmc { +namespace { + +void validate_particle_type(ParticleType type, const std::string& context) +{ + if (type.is_transportable()) + return; + + fatal_error( + fmt::format("Unsupported source particle type '{}' (PDG {}) in {}.", + type.str(), type.pdg_number(), context)); +} + +} // namespace + //============================================================================== // Global variables //============================================================================== @@ -284,22 +298,15 @@ IndependentSource::IndependentSource(pugi::xml_node node) : Source(node) { // Check for particle type if (check_for_node(node, "particle")) { - auto temp_str = get_node_value(node, "particle", true, true); - if (temp_str == "neutron") { - particle_ = ParticleType::neutron; - } else if (temp_str == "photon") { - particle_ = ParticleType::photon; + auto temp_str = get_node_value(node, "particle", false, true); + particle_ = ParticleType(temp_str); + if (particle_ == ParticleType::photon() || + particle_ == ParticleType::electron() || + particle_ == ParticleType::positron()) { settings::photon_transport = true; - } else if (temp_str == "electron") { - particle_ = ParticleType::electron; - settings::photon_transport = true; - } else if (temp_str == "positron") { - particle_ = ParticleType::positron; - settings::photon_transport = true; - } else { - fatal_error(std::string("Unknown source particle type: ") + temp_str); } } + validate_particle_type(particle_, "IndependentSource"); // Check for external source file if (check_for_node(node, "file")) { @@ -390,7 +397,7 @@ SourceSite IndependentSource::sample(uint64_t* seed) const // Sample energy and time for neutron and photon sources if (settings::solver_type != SolverType::RANDOM_RAY) { // Check for monoenergetic source above maximum particle energy - auto p = static_cast(particle_); + auto p = particle_.transport_index(); auto energy_ptr = dynamic_cast(energy_.get()); if (energy_ptr) { auto energies = xt::adapt(energy_ptr->x()); @@ -472,6 +479,11 @@ void FileSource::load_sites_from_file(const std::string& path) // Close file file_close(file_id); } + + // Make sure particles in source file have valid types + for (const auto& site : this->sites_) { + validate_particle_type(site.particle, "FileSource"); + } } SourceSite FileSource::sample(uint64_t* seed) const @@ -585,6 +597,11 @@ MeshSource::MeshSource(pugi::xml_node node) : Source(node) std::make_unique(mesh_idx, elem_index)); } + // Make sure sources use valid particle types + for (const auto& src : sources_) { + validate_particle_type(src->particle_type(), "MeshSource"); + } + // the number of source distributions should either be one or equal to the // number of mesh elements if (sources_.size() > 1 && sources_.size() != mesh->n_bins()) { diff --git a/src/state_point.cpp b/src/state_point.cpp index 8ccebeb05..455299529 100644 --- a/src/state_point.cpp +++ b/src/state_point.cpp @@ -22,6 +22,7 @@ #include "openmc/mgxs_interface.h" #include "openmc/nuclide.h" #include "openmc/output.h" +#include "openmc/particle_type.h" #include "openmc/settings.h" #include "openmc/simulation.h" #include "openmc/tallies/derivative.h" @@ -632,6 +633,7 @@ void write_h5_source_point(const char* filename, span source_bank, if (mpi::master || parallel) { file_id = file_open(filename_.c_str(), 'w', true); write_attribute(file_id, "filetype", "source"); + write_attribute(file_id, "version", VERSION_STATEPOINT); } // Get pointer to source bank and write to file @@ -677,6 +679,16 @@ std::string dtype_member_names(hid_t dtype_id) void read_source_bank( hid_t group_id, vector& sites, bool distribute) { + bool legacy_particle_codes = true; + if (attribute_exists(group_id, "version")) { + array version; + read_attribute(group_id, "version", version); + if (version[0] > VERSION_STATEPOINT[0] || + (version[0] == VERSION_STATEPOINT[0] && version[1] >= 2)) { + legacy_particle_codes = false; + } + } + hid_t banktype = h5banktype(true); // Open the dataset @@ -738,6 +750,12 @@ void read_source_bank( H5Sclose(memspace); H5Dclose(dset); H5Tclose(banktype); + + if (legacy_particle_codes) { + for (auto& site : sites) { + site.particle = legacy_particle_index_to_type(site.particle.pdg_number()); + } + } } void write_unstructured_mesh_results() diff --git a/src/tallies/filter_particle.cpp b/src/tallies/filter_particle.cpp index eef1d1e63..031068f3a 100644 --- a/src/tallies/filter_particle.cpp +++ b/src/tallies/filter_particle.cpp @@ -13,7 +13,7 @@ void ParticleFilter::from_xml(pugi::xml_node node) // Convert to vector of ParticleType vector types; for (auto& p : particles) { - types.push_back(str_to_particle_type(p)); + types.emplace_back(p); } this->set_particles(types); } @@ -47,7 +47,7 @@ void ParticleFilter::to_statepoint(hid_t filter_group) const Filter::to_statepoint(filter_group); vector particles; for (auto p : particles_) { - particles.push_back(particle_type_to_str(p)); + particles.push_back(p.str()); } write_dataset(filter_group, "bins", particles); } @@ -55,10 +55,10 @@ void ParticleFilter::to_statepoint(hid_t filter_group) const std::string ParticleFilter::text_label(int bin) const { const auto& p = particles_.at(bin); - return fmt::format("Particle: {}", particle_type_to_str(p)); + return fmt::format("Particle: {}", p.str()); } -extern "C" int openmc_particle_filter_get_bins(int32_t idx, int bins[]) +extern "C" int openmc_particle_filter_get_bins(int32_t idx, int32_t bins[]) { if (int err = verify_filter(idx)) return err; @@ -68,7 +68,7 @@ extern "C" int openmc_particle_filter_get_bins(int32_t idx, int bins[]) if (pf) { const auto& particles = pf->particles(); for (int i = 0; i < particles.size(); i++) { - bins[i] = static_cast(particles[i]); + bins[i] = particles[i].pdg_number(); } } else { set_errmsg("The filter at the specified index is not a ParticleFilter"); diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 6eef1da9c..2432f5c2f 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -289,12 +289,12 @@ Tally::Tally(pugi::xml_node node) const auto& f = model::tally_filters[particle_filter_index].get(); auto pf = dynamic_cast(f); for (auto p : pf->particles()) { - if (p != ParticleType::neutron) { + if (!p.is_neutron()) { warning(fmt::format( "Particle filter other than NEUTRON used with " "photon transport turned off. All tallies for particle type {}" " will have no scores", - static_cast(p))); + p.str())); } } } diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 67e851644..51b5d9ffc 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -328,10 +328,10 @@ double score_neutron_heating(const Particle& p, const Tally& tally, double flux, //! Helper function to obtain reaction Q value for photons and charged particles double get_reaction_q_value(const Particle& p) { - if (p.type() == ParticleType::photon && p.event_mt() == PAIR_PROD) { + if (p.type().is_photon() && p.event_mt() == PAIR_PROD) { // pair production return -2 * MASS_ELECTRON_EV; - } else if (p.type() == ParticleType::positron) { + } else if (p.type() == ParticleType::positron()) { // positron annihilation return 2 * MASS_ELECTRON_EV; } else { @@ -344,7 +344,7 @@ double get_reaction_q_value(const Particle& p) double score_particle_heating(const Particle& p, const Tally& tally, double flux, int rxn_bin, int i_nuclide, double atom_density) { - if (p.type() == ParticleType::neutron) + if (p.type().is_neutron()) return score_neutron_heating( p, tally, flux, rxn_bin, i_nuclide, atom_density); if (i_nuclide == -1 || i_nuclide == p.event_nuclide() || @@ -584,8 +584,6 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, // Get the pre-collision energy of the particle. auto E = p.E_last(); - using Type = ParticleType; - for (auto i = 0; i < tally.scores_.size(); ++i) { auto score_bin = tally.scores_[i]; auto score_index = start_index + i; @@ -598,9 +596,9 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, case SCORE_TOTAL: if (i_nuclide >= 0) { - if (p.type() == Type::neutron) { + if (p.type().is_neutron()) { score = p.neutron_xs(i_nuclide).total * atom_density * flux; - } else if (p.type() == Type::photon) { + } else if (p.type().is_photon()) { score = p.photon_xs(i_nuclide).total * atom_density * flux; } } else { @@ -609,7 +607,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, break; case SCORE_INVERSE_VELOCITY: - if (p.type() != Type::neutron) + if (!p.type().is_neutron()) continue; // Score inverse velocity in units of s/cm. @@ -617,11 +615,11 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, break; case SCORE_SCATTER: - if (p.type() != Type::neutron && p.type() != Type::photon) + if (!p.type().is_neutron() && !p.type().is_photon()) continue; if (i_nuclide >= 0) { - if (p.type() == Type::neutron) { + if (p.type().is_neutron()) { const auto& micro = p.neutron_xs(i_nuclide); score = (micro.total - micro.absorption) * atom_density * flux; } else { @@ -629,7 +627,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, score = (micro.coherent + micro.incoherent) * atom_density * flux; } } else { - if (p.type() == Type::neutron) { + if (p.type().is_neutron()) { score = (p.macro_xs().total - p.macro_xs().absorption) * flux; } else { score = (p.macro_xs().coherent + p.macro_xs().incoherent) * flux; @@ -638,11 +636,11 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, break; case SCORE_ABSORPTION: - if (p.type() != Type::neutron && p.type() != Type::photon) + if (!p.type().is_neutron() && !p.type().is_photon()) continue; if (i_nuclide >= 0) { - if (p.type() == Type::neutron) { + if (p.type().is_neutron()) { score = p.neutron_xs(i_nuclide).absorption * atom_density * flux; } else { const auto& xs = p.photon_xs(i_nuclide); @@ -650,7 +648,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, (xs.total - xs.coherent - xs.incoherent) * atom_density * flux; } } else { - if (p.type() == Type::neutron) { + if (p.type().is_neutron()) { score = p.macro_xs().absorption * flux; } else { score = @@ -806,7 +804,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, // this loop. for (auto d = 1; d < rxn.products_.size(); ++d) { const auto& product = rxn.products_[d]; - if (product.particle_ != Type::neutron) + if (!product.particle_.is_neutron()) continue; auto yield = nuc.nu(E, ReactionProduct::EmissionMode::delayed, d); @@ -860,7 +858,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, // this loop. for (auto d = 1; d < rxn.products_.size(); ++d) { const auto& product = rxn.products_[d]; - if (product.particle_ != Type::neutron) + if (!product.particle_.is_neutron()) continue; auto yield = @@ -911,7 +909,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, continue; case ELASTIC: - if (p.type() != Type::neutron) + if (!p.type().is_neutron()) continue; if (i_nuclide >= 0) { @@ -943,7 +941,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, case SCORE_IFP_TIME_NUM: if (settings::ifp_on) { - if ((p.type() == Type::neutron) && (p.fission())) { + if (p.type().is_neutron() && p.fission()) { if (is_generation_time_or_both()) { const auto& lifetimes = simulation::ifp_source_lifetime_bank[p.current_work() - 1]; @@ -957,7 +955,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, case SCORE_IFP_BETA_NUM: if (settings::ifp_on) { - if ((p.type() == Type::neutron) && (p.fission())) { + if (p.type().is_neutron() && p.fission()) { if (is_beta_effective_or_both()) { const auto& delayed_groups = simulation::ifp_source_delayed_group_bank[p.current_work() - 1]; @@ -982,7 +980,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, case SCORE_IFP_DENOM: if (settings::ifp_on) { - if ((p.type() == Type::neutron) && (p.fission())) { + if (p.type().is_neutron() && p.fission()) { int ifp_data_size; if (is_beta_effective_or_both()) { ifp_data_size = static_cast( @@ -1012,7 +1010,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, if (!simulation::need_depletion_rx) goto default_case; - if (p.type() != Type::neutron) + if (!p.type().is_neutron()) continue; int m; @@ -1045,7 +1043,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, case INCOHERENT: case PHOTOELECTRIC: case PAIR_PROD: - if (p.type() != Type::photon) + if (!p.type().is_photon()) continue; if (i_nuclide >= 0) { @@ -1075,7 +1073,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, // The default block is really only meant for redundant neutron reactions // (e.g. 444, 901) - if (p.type() != Type::neutron) + if (!p.type().is_neutron()) continue; // Any other cross section has to be calculated on-the-fly @@ -1129,8 +1127,6 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, p.neutron_xs(p.event_nuclide()).total : 0.0; - using Type = ParticleType; - for (auto i = 0; i < tally.scores_.size(); ++i) { auto score_bin = tally.scores_[i]; auto score_index = start_index + i; @@ -1141,7 +1137,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, // All events score to a flux bin. We actually use a collision estimator // in place of an analog one since there is no way to count 'events' // exactly for the flux - if (p.type() == Type::neutron || p.type() == Type::photon) { + if (p.type().is_neutron() || p.type().is_photon()) { score = flux * p.wgt_last() / p.macro_xs().total; } else { score = 0.; @@ -1155,7 +1151,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, break; case SCORE_INVERSE_VELOCITY: - if (p.type() != Type::neutron) + if (!p.type().is_neutron()) continue; // All events score to an inverse velocity bin. We actually use a @@ -1165,7 +1161,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, break; case SCORE_SCATTER: - if (p.type() != Type::neutron && p.type() != Type::photon) + if (!p.type().is_neutron() && !p.type().is_photon()) continue; // Skip any event where the particle didn't scatter @@ -1177,7 +1173,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, break; case SCORE_NU_SCATTER: - if (p.type() != Type::neutron) + if (!p.type().is_neutron()) continue; // Only analog estimators are available. @@ -1202,7 +1198,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, break; case SCORE_ABSORPTION: - if (p.type() != Type::neutron && p.type() != Type::photon) + if (!p.type().is_neutron() && !p.type().is_photon()) continue; if (settings::survival_biasing) { @@ -1431,7 +1427,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, // this loop. for (auto d = 1; d < rxn.products_.size(); ++d) { const auto& product = rxn.products_[d]; - if (product.particle_ != Type::neutron) + if (!product.particle_.is_neutron()) continue; auto yield = nuc.nu(E, ReactionProduct::EmissionMode::delayed, d); @@ -1523,7 +1519,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, continue; case ELASTIC: - if (p.type() != Type::neutron) + if (!p.type().is_neutron()) continue; // Check if event MT matches @@ -1552,7 +1548,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, if (!simulation::need_depletion_rx) goto default_case; - if (p.type() != Type::neutron) + if (!p.type().is_neutron()) continue; // Check if the event MT matches @@ -1565,7 +1561,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, case INCOHERENT: case PHOTOELECTRIC: case PAIR_PROD: - if (p.type() != Type::photon) + if (!p.type().is_photon()) continue; if (score_bin == PHOTOELECTRIC) { @@ -1592,7 +1588,7 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, // The default block is really only meant for redundant neutron reactions // (e.g. 444, 901) - if (p.type() != Type::neutron) + if (!p.type().is_neutron()) continue; // Any other score is assumed to be a MT number. Thus, we just need @@ -2316,10 +2312,7 @@ void score_analog_tally_ce(Particle& p) // Since electrons/positrons are not transported, we assign a flux of zero. // Note that the heating score does NOT use the flux and will be non-zero for // electrons/positrons. - double flux = - (p.type() == ParticleType::neutron || p.type() == ParticleType::photon) - ? 1.0 - : 0.0; + double flux = (p.type().is_neutron() || p.type().is_photon()) ? 1.0 : 0.0; for (auto i_tally : model::active_analog_tallies) { const Tally& tally {*model::tallies[i_tally]}; @@ -2447,7 +2440,7 @@ void score_tracklength_tally_general( if (j == C_NONE) { // Determine log union grid index if (i_log_union == C_NONE) { - int neutron = static_cast(ParticleType::neutron); + int neutron = ParticleType::neutron().transport_index(); i_log_union = std::log(p.E() / data::energy_min[neutron]) / simulation::log_spacing; } @@ -2544,7 +2537,7 @@ void score_collision_tally(Particle& p) { // Determine the collision estimate of the flux double flux = 0.0; - if (p.type() == ParticleType::neutron || p.type() == ParticleType::photon) { + if (p.type().is_neutron() || p.type().is_photon()) { flux = p.wgt_last() / p.macro_xs().total; } @@ -2578,7 +2571,7 @@ void score_collision_tally(Particle& p) if (j == C_NONE) { // Determine log union grid index if (i_log_union == C_NONE) { - int neutron = static_cast(ParticleType::neutron); + int neutron = ParticleType::neutron().transport_index(); i_log_union = std::log(p.E() / data::energy_min[neutron]) / simulation::log_spacing; } diff --git a/src/track_output.cpp b/src/track_output.cpp index f4344d50f..e86f774f0 100644 --- a/src/track_output.cpp +++ b/src/track_output.cpp @@ -122,7 +122,7 @@ void finalize_particle_track(Particle& p) int offset = 0; for (auto& track_i : p.tracks()) { offsets.push_back(offset); - particles.push_back(static_cast(track_i.particle)); + particles.push_back(track_i.particle.pdg_number()); offset += track_i.states.size(); tracks.insert(tracks.end(), track_i.states.begin(), track_i.states.end()); } diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 4838e4591..5ca4addbb 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -59,7 +59,7 @@ void apply_weight_windows(Particle& p) return; // WW on photon and neutron only - if (p.type() != ParticleType::neutron && p.type() != ParticleType::photon) + if (!p.type().is_neutron() && !p.type().is_photon()) return; // skip dead or no energy @@ -179,7 +179,7 @@ WeightWindows::WeightWindows(pugi::xml_node node) // get the particle type auto particle_type_str = std::string(get_node_value(node, "particle_type")); - particle_type_ = openmc::str_to_particle_type(particle_type_str); + particle_type_ = ParticleType {particle_type_str}; // Determine associated mesh int32_t mesh_id = std::stoi(get_node_value(node, "mesh")); @@ -252,7 +252,7 @@ WeightWindows* WeightWindows::from_hdf5( std::string particle_type; read_dataset(ww_group, "particle_type", particle_type); - wws->particle_type_ = openmc::str_to_particle_type(particle_type); + wws->particle_type_ = ParticleType {particle_type}; read_dataset(ww_group, "energy_bounds", wws->energy_bounds_); @@ -284,7 +284,10 @@ void WeightWindows::set_defaults() { // set energy bounds to the min/max energy supported by the data if (energy_bounds_.size() == 0) { - int p_type = static_cast(particle_type_); + int p_type = particle_type_.transport_index(); + if (p_type == C_NONE) { + fatal_error("Weight windows particle is not supported for transport."); + } energy_bounds_.push_back(data::energy_min[p_type]); energy_bounds_.push_back(data::energy_max[p_type]); } @@ -345,10 +348,9 @@ void WeightWindows::set_energy_bounds(span bounds) void WeightWindows::set_particle_type(ParticleType p_type) { - if (p_type != ParticleType::neutron && p_type != ParticleType::photon) - fatal_error( - fmt::format("Particle type '{}' cannot be applied to weight windows.", - particle_type_to_str(p_type))); + if (!p_type.is_neutron() && !p_type.is_photon()) + fatal_error(fmt::format( + "Particle type '{}' cannot be applied to weight windows.", p_type.str())); particle_type_ = p_type; } @@ -608,8 +610,7 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, if (p_it == particles.end()) { auto msg = fmt::format("Particle type '{}' not present on Filter {} for " "Tally {} used to update WeightWindows {}", - particle_type_to_str(this->particle_type_), pf->id(), tally->id(), - this->id()); + this->particle_type_.str(), pf->id(), tally->id(), this->id()); fatal_error(msg); } @@ -818,8 +819,7 @@ void WeightWindows::to_hdf5(hid_t group) const hid_t ww_group = create_group(group, fmt::format("weight_windows_{}", id())); write_dataset(ww_group, "mesh", this->mesh()->id()); - write_dataset( - ww_group, "particle_type", openmc::particle_type_to_str(particle_type_)); + write_dataset(ww_group, "particle_type", particle_type_.str()); write_dataset(ww_group, "energy_bounds", energy_bounds_); write_dataset(ww_group, "lower_ww_bounds", lower_ww_); write_dataset(ww_group, "upper_ww_bounds", upper_ww_); @@ -846,8 +846,8 @@ WeightWindowsGenerator::WeightWindowsGenerator(pugi::xml_node node) max_realizations_, active_batches); warning(msg); } - auto tmp_str = get_node_value(node, "particle_type", true, true); - auto particle_type = str_to_particle_type(tmp_str); + auto tmp_str = get_node_value(node, "particle_type", false, true); + auto particle_type = ParticleType {tmp_str}; update_interval_ = std::stoi(get_node_value(node, "update_interval")); on_the_fly_ = get_node_value_bool(node, "on_the_fly"); @@ -856,7 +856,10 @@ WeightWindowsGenerator::WeightWindowsGenerator(pugi::xml_node node) if (check_for_node(node, "energy_bounds")) { e_bounds = get_node_array(node, "energy_bounds"); } else { - int p_type = static_cast(particle_type); + int p_type = particle_type.transport_index(); + if (p_type == C_NONE) { + fatal_error("Weight windows particle is not supported for transport."); + } e_bounds.push_back(data::energy_min[p_type]); e_bounds.push_back(data::energy_max[p_type]); } @@ -1110,23 +1113,25 @@ extern "C" int openmc_weight_windows_get_energy_bounds( return 0; } -extern "C" int openmc_weight_windows_set_particle(int32_t index, int particle) +extern "C" int openmc_weight_windows_set_particle( + int32_t index, int32_t particle) { if (int err = verify_ww_index(index)) return err; const auto& wws = variance_reduction::weight_windows.at(index); - wws->set_particle_type(static_cast(particle)); + wws->set_particle_type(ParticleType {particle}); return 0; } -extern "C" int openmc_weight_windows_get_particle(int32_t index, int* particle) +extern "C" int openmc_weight_windows_get_particle( + int32_t index, int32_t* particle) { if (int err = verify_ww_index(index)) return err; const auto& wws = variance_reduction::weight_windows.at(index); - *particle = static_cast(wws->particle_type()); + *particle = wws->particle_type().pdg_number(); return 0; } diff --git a/tests/cpp_unit_tests/test_mcpl_stat_sum.cpp b/tests/cpp_unit_tests/test_mcpl_stat_sum.cpp index 909830e03..d0c26f26c 100644 --- a/tests/cpp_unit_tests/test_mcpl_stat_sum.cpp +++ b/tests/cpp_unit_tests/test_mcpl_stat_sum.cpp @@ -25,7 +25,7 @@ TEST_CASE("MCPL stat:sum field") // Initialize test particles for (int i = 0; i < 100; ++i) { - source_bank[i].particle = openmc::ParticleType::neutron; + source_bank[i].particle = openmc::ParticleType::neutron(); source_bank[i].r = {i * 0.1, i * 0.2, i * 0.3}; source_bank[i].u = {0.0, 0.0, 1.0}; source_bank[i].E = 2.0e6; // 2 MeV @@ -63,7 +63,7 @@ TEST_CASE("MCPL stat:sum field") // Initialize particles for (int i = 0; i < count; ++i) { - source_bank[i].particle = openmc::ParticleType::neutron; + source_bank[i].particle = openmc::ParticleType::neutron(); source_bank[i].r = {0.0, 0.0, 0.0}; source_bank[i].u = {0.0, 0.0, 1.0}; source_bank[i].E = 1.0e6; diff --git a/tests/regression_tests/source_dlopen/source_sampling.cpp b/tests/regression_tests/source_dlopen/source_sampling.cpp index fc61ef1fd..678eea4be 100644 --- a/tests/regression_tests/source_dlopen/source_sampling.cpp +++ b/tests/regression_tests/source_dlopen/source_sampling.cpp @@ -10,7 +10,7 @@ class CustomSource : public openmc::Source { { openmc::SourceSite particle; // wgt - particle.particle = openmc::ParticleType::neutron; + particle.particle = openmc::ParticleType::neutron(); particle.wgt = 1.0; // position diff --git a/tests/regression_tests/source_parameterized_dlopen/parameterized_source_sampling.cpp b/tests/regression_tests/source_parameterized_dlopen/parameterized_source_sampling.cpp index bf49af4c3..81f3770c6 100644 --- a/tests/regression_tests/source_parameterized_dlopen/parameterized_source_sampling.cpp +++ b/tests/regression_tests/source_parameterized_dlopen/parameterized_source_sampling.cpp @@ -2,36 +2,37 @@ #include "openmc/source.h" class CustomSource : public openmc::Source { - public: - CustomSource(double energy) : energy_(energy) { } +public: + CustomSource(double energy) : energy_(energy) {} - // Samples from an instance of this class. - openmc::SourceSite sample(uint64_t* seed) const - { - openmc::SourceSite particle; - // wgt - particle.particle = openmc::ParticleType::neutron; - particle.wgt = 1.0; - // position - particle.r.x = 0.0; - particle.r.y = 0.0; - particle.r.z = 0.0; - // angle - particle.u = {1.0, 0.0, 0.0}; - particle.E = this->energy_; - particle.delayed_group = 0; + // Samples from an instance of this class. + openmc::SourceSite sample(uint64_t* seed) const + { + openmc::SourceSite particle; + // wgt + particle.particle = openmc::ParticleType::neutron(); + particle.wgt = 1.0; + // position + particle.r.x = 0.0; + particle.r.y = 0.0; + particle.r.z = 0.0; + // angle + particle.u = {1.0, 0.0, 0.0}; + particle.E = this->energy_; + particle.delayed_group = 0; - return particle; - } + return particle; + } - private: - double energy_; +private: + double energy_; }; -// A function to create a unique pointer to an instance of this class when generated -// via a plugin call using dlopen/dlsym. -// You must have external C linkage here otherwise dlopen will not find the file -extern "C" std::unique_ptr openmc_create_source(std::string parameter) +// A function to create a unique pointer to an instance of this class when +// generated via a plugin call using dlopen/dlsym. You must have external C +// linkage here otherwise dlopen will not find the file +extern "C" std::unique_ptr openmc_create_source( + std::string parameter) { double energy = std::stod(parameter); return std::make_unique(energy); diff --git a/tests/regression_tests/surface_source/surface_source_true.h5 b/tests/regression_tests/surface_source/surface_source_true.h5 index d343d12aed654f2da53310c5943c20d8bd85afb9..02e94c90b990376b5db3595a486feefd236fd37b 100644 GIT binary patch delta 10557 zcmYLO30Paj7KXNJIeMrUMI11#snBy`(~~;>BVE%G>#D! z|4gXB2qSx}re}{8CjciPj^UjJAPm#hkEO~08>4$xrerVOU(-wX7kV5{TpXjp2|5hv zefyJMbb#3y&e;~d`2bCCK0wi<X1^8tZjG;flq)K1d$+DSr7!AVVG*0KdEYi=I1R^|!5Cr{IR@(3we zXbrt^vZfbKrf~UWNf%s%bTEvzOH|KyX!uCFFr2VBM#W;_VTf;aFl)|%k~MUoriTt> zR^JjUYZAdEgL>9Mk~Mo7RA8u5CQ-ffAPpbM>X@SGjw#d{Sf(afGKJ|{rbs&bR86-} zRd^%rf+UR4gXjxNpWb;9gfF62(ZSZZ92X(z>@iI|K9|9E^VPuD}9fZUQzzKw?Umr4QMzu$&41^?I z>E)>Z%N5@6911NMp~uk|znt{G%bB&PnkrR?T9a(9M*UYSeDn$}dIiz0D`ar)!ypL5 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zRqQDFAU5gMY)bi$I;_;o=oKHLL1)+CX4f#Sd8J~Rn^0<#>UOTe-C0E-`Emj6hvL2* z%2=uM#VV-)ccg%^V&@}O$r{{|H7ex43VXzSvC1n{q4KLSyXI3>?phA4=o&V)MIyrM za9`H3Y}2)hHG1*P@-o(N9r5bJBt`I*DpIQ+Tdv3Izh2Hr9rlm;Ox1q_lX~mfWH{fI c@^8Y4cav~W5C>XNP944-)tPTc75aAcf0{`&E&u=k diff --git a/tests/regression_tests/surface_source_write/test.py b/tests/regression_tests/surface_source_write/test.py index f144eb82a..094df1f8b 100644 --- a/tests/regression_tests/surface_source_write/test.py +++ b/tests/regression_tests/surface_source_write/test.py @@ -634,7 +634,7 @@ def return_surface_source_data(filepath): wgt = point.wgt delayed_group = point.delayed_group surf_id = point.surf_id - particle = point.particle + particle = point.particle.pdg_number key = ( f"{r[0]:.10e} {r[1]:.10e} {r[2]:.10e} {u[0]:.10e} {u[1]:.10e} {u[2]:.10e}" f"{e:.10e} {time:.10e} {wgt:.10e} {delayed_group} {surf_id} {particle}" diff --git a/tests/unit_tests/test_particle_type.py b/tests/unit_tests/test_particle_type.py new file mode 100644 index 000000000..67e385ea6 --- /dev/null +++ b/tests/unit_tests/test_particle_type.py @@ -0,0 +1,298 @@ +"""Unit tests for ParticleType class.""" + +import pytest +from openmc import ParticleType + + +# Tests for creating ParticleType instances + +def test_create_from_int(): + """Test creation from PDG number.""" + p = ParticleType(2112) + assert p.pdg_number == 2112 + assert int(p) == 2112 + + +def test_create_from_string_name(): + """Test creation from particle name.""" + p = ParticleType('neutron') + assert p.pdg_number == 2112 + + p = ParticleType('photon') + assert p.pdg_number == 22 + + +def test_create_from_string_aliases(): + """Test creation from particle aliases.""" + assert ParticleType('n').pdg_number == 2112 + assert ParticleType('gamma').pdg_number == 22 + assert ParticleType('p').pdg_number == 2212 + assert ParticleType('proton').pdg_number == 2212 + assert ParticleType('d').pdg_number == 1000010020 + assert ParticleType('t').pdg_number == 1000010030 + + +def test_create_from_string_nuclide(): + """Test creation from GNDS nuclide name.""" + p = ParticleType('He4') + assert p.pdg_number == 1000020040 + + p = ParticleType('U235') + assert p.pdg_number == 1000922350 + + p = ParticleType('Am242_m1') + assert p.pdg_number == 1000952421 + + +def test_create_from_string_pdg_prefix(): + """Test creation with pdg: prefix.""" + p = ParticleType('pdg:2112') + assert p.pdg_number == 2112 + + p = ParticleType('PDG:22') + assert p.pdg_number == 22 + + +def test_create_from_particle_type(): + """Test creation from existing ParticleType.""" + p1 = ParticleType(2112) + p2 = ParticleType(p1) + assert p1 == p2 + assert p1 is not p2 # Different instances + + +def test_legacy_particle_indices(): + """Test backward compatibility with legacy indices 0-3.""" + assert ParticleType(0) == ParticleType.NEUTRON + assert ParticleType(1) == ParticleType.PHOTON + assert ParticleType(2) == ParticleType.ELECTRON + assert ParticleType(3) == ParticleType.POSITRON + + +def test_create_invalid_type(): + """Test creation with invalid type raises TypeError.""" + with pytest.raises(TypeError): + ParticleType([2112]) + + with pytest.raises(TypeError): + ParticleType({'pdg': 2112}) + + +def test_create_invalid_string(): + """Test creation with invalid string raises ValueError.""" + with pytest.raises(ValueError): + ParticleType('') + + with pytest.raises(ValueError): + ParticleType('pdg:invalid') + + +def test_create_case_insensitive(): + """Test that string parsing is case insensitive for aliases.""" + assert ParticleType('NEUTRON').pdg_number == 2112 + assert ParticleType('Neutron').pdg_number == 2112 + assert ParticleType('PHOTON').pdg_number == 22 + + +# Tests for equality and comparison + +def test_equality_same_pdg(): + """Test that instances with same PDG are equal.""" + p1 = ParticleType(2112) + p2 = ParticleType(2112) + assert p1 == p2 + + +def test_equality_int(): + """Test equality comparison with int.""" + p = ParticleType(2112) + assert p == 2112 + assert 2112 == p + + +def test_equality_string(): + """Test equality comparison with string.""" + p = ParticleType(2112) + assert p == 'neutron' + assert p == 'pdg:2112' + assert p == 'n' + + +def test_inequality(): + """Test inequality comparisons.""" + p1 = ParticleType(2112) + p2 = ParticleType(22) + assert p1 != p2 + assert p1 != 22 + assert p1 != 'photon' + + +def test_equality_with_constants(): + """Test equality with class constants.""" + p = ParticleType(2112) + assert p == ParticleType.NEUTRON + assert ParticleType.NEUTRON == p + + +def test_equality_invalid_string(): + """Test equality with invalid string returns False.""" + p = ParticleType(2112) + assert not (p == 'invalid_particle') + assert p != 'invalid_particle' + + +# Tests for hashing behavior + +def test_hash_consistency(): + """Test that equal instances hash to the same value.""" + p1 = ParticleType(2112) + p2 = ParticleType(2112) + assert hash(p1) == hash(p2) + + +def test_set_deduplication(): + """Test that equal instances deduplicate in sets.""" + p1 = ParticleType(2112) + p2 = ParticleType(2112) + s = {p1, p2} + assert len(s) == 1 + + +def test_dict_key(): + """Test use as dictionary key.""" + p1 = ParticleType(2112) + p2 = ParticleType(2112) + d = {p1: 'neutron'} + assert d[p2] == 'neutron' + + +def test_hash_different_particles(): + """Test that different particles have different hashes (usually).""" + p1 = ParticleType(2112) + p2 = ParticleType(22) + # Different PDG numbers should (almost always) have different hashes + assert hash(p1) != hash(p2) + + +# Tests for properties and computed attributes + +def test_pdg_number_property(): + """Test pdg_number property.""" + p = ParticleType(2112) + assert p.pdg_number == 2112 + assert isinstance(p.pdg_number, int) + + +def test_int_conversion(): + """Test __int__ conversion.""" + p = ParticleType(1000020040) + assert int(p) == 1000020040 + + +def test_zam_elementary(): + """Test zam property for elementary particles.""" + assert ParticleType.NEUTRON.zam is None + assert ParticleType.PHOTON.zam is None + assert ParticleType.ELECTRON.zam is None + assert ParticleType.POSITRON.zam is None + + +def test_zam_nucleus(): + """Test zam property for nuclear particles.""" + he4 = ParticleType('He4') + assert he4.zam == (2, 4, 0) + + u235 = ParticleType('U235') + Z, A, m = u235.zam + assert Z == 92 + assert A == 235 + assert m == 0 + + +def test_zam_metastable(): + """Test zam property for metastable nuclei.""" + # Am242m has m=1 + am242m = ParticleType('Am242_m1') + Z, A, m = am242m.zam + assert Z == 95 + assert A == 242 + assert m == 1 + + +def test_is_nucleus_false(): + """Test is_nucleus for elementary particles.""" + assert not ParticleType.NEUTRON.is_nucleus + assert not ParticleType.PHOTON.is_nucleus + assert not ParticleType.ELECTRON.is_nucleus + assert not ParticleType.POSITRON.is_nucleus + + +def test_is_nucleus_true(): + """Test is_nucleus for nuclear particles.""" + assert ParticleType.ALPHA.is_nucleus + assert ParticleType('He4').is_nucleus + assert ParticleType('U235').is_nucleus + assert ParticleType.DEUTERON.is_nucleus + assert ParticleType.TRITON.is_nucleus + + +# Tests for __str__ and __repr__ + +def test_str_elementary(): + """Test string representation of elementary particles.""" + assert str(ParticleType.NEUTRON) == 'neutron' + assert str(ParticleType.PHOTON) == 'photon' + assert str(ParticleType.ELECTRON) == 'electron' + assert str(ParticleType.POSITRON) == 'positron' + assert str(ParticleType.PROTON) == 'H1' + + +def test_str_nucleus(): + """Test string representation of nuclei.""" + assert str(ParticleType.ALPHA) == 'He4' + assert str(ParticleType('U235')) == 'U235' + assert str(ParticleType.DEUTERON) == 'H2' + assert str(ParticleType.TRITON) == 'H3' + + +def test_str_arbitrary_pdg(): + """Test string representation of arbitrary PDG number.""" + # PDG number that doesn't match any known particle + p = ParticleType(12345) + assert str(p) == 'pdg:12345' + + +def test_repr(): + """Test repr includes PDG number.""" + p = ParticleType.NEUTRON + repr_str = repr(p) + assert 'ParticleType' in repr_str + assert 'PDG=2112' in repr_str + assert 'neutron' in repr_str + + +def test_repr_nucleus(): + """Test repr for nuclear particles.""" + p = ParticleType.ALPHA + repr_str = repr(p) + assert 'ParticleType' in repr_str + assert 'PDG=1000020040' in repr_str + assert 'He4' in repr_str + + +def test_create_from_numpy_int(): + """Test creation from numpy integer types.""" + import numpy as np + p = ParticleType(np.int32(2112)) + assert p.pdg_number == 2112 + + p = ParticleType(np.int64(22)) + assert p.pdg_number == 22 + + +def test_equality_numpy_int(): + """Test equality comparison with numpy integer types.""" + import numpy as np + p = ParticleType(2112) + assert p == np.int32(2112) + assert p == np.int64(2112) diff --git a/tests/unit_tests/test_source_file.py b/tests/unit_tests/test_source_file.py index 41906c80f..3e84fbe51 100644 --- a/tests/unit_tests/test_source_file.py +++ b/tests/unit_tests/test_source_file.py @@ -42,7 +42,7 @@ def test_source_file(run_in_tmpdir): assert np.all(arr['E'] == n - np.arange(n)) assert np.all(arr['wgt'] == 1.0) assert np.all(arr['delayed_group'] == 0) - assert np.all(arr['particle'] == 0) + assert np.all(arr['particle'] == 2112) # PDG number for neutron # Ensure sites read in are consistent sites = openmc.ParticleList.from_hdf5('test_source.h5') @@ -64,7 +64,7 @@ def test_source_file(run_in_tmpdir): dgs = np.array([s.delayed_group for s in sites]) assert np.all(dgs == 0) p_types = np.array([s.particle for s in sites]) - assert np.all(p_types == 0) + assert np.all(p_types == 2112) # PDG number for neutron # Ensure a ParticleList item is a SourceParticle site = sites[0] diff --git a/tests/unit_tests/test_tracks.py b/tests/unit_tests/test_tracks.py index fa8664159..74da83552 100644 --- a/tests/unit_tests/test_tracks.py +++ b/tests/unit_tests/test_tracks.py @@ -70,7 +70,7 @@ def test_tracks(sphere_model, particle, run_in_tmpdir): particle_track = track.particle_tracks[0] assert isinstance(particle_track, openmc.ParticleTrack) - assert particle_track.particle.name.lower() == particle + assert str(particle_track.particle).lower() == particle assert isinstance(particle_track.states, np.ndarray) # Sanity checks on actual data @@ -140,8 +140,10 @@ def test_filter(sphere_model, run_in_tmpdir): assert matches == tracks matches = tracks.filter(state_filter=lambda s: s['E'] > 0.0) assert matches == tracks - matches = tracks.filter(particle='bunnytron') + matches = tracks.filter(particle='proton') assert matches == [] + with pytest.raises(ValueError): + tracks.filter(particle='bunnytron') def test_write_to_vtk(sphere_model): diff --git a/tests/unit_tests/weightwindows/test_wwinp_reader.py b/tests/unit_tests/weightwindows/test_wwinp_reader.py index 637463bb2..601517d47 100644 --- a/tests/unit_tests/weightwindows/test_wwinp_reader.py +++ b/tests/unit_tests/weightwindows/test_wwinp_reader.py @@ -52,7 +52,7 @@ n_mesh.z_grid = np.array([-100.0, n_e_bounds = (np.array([0.0, 100000.0, 146780.0]),) -n_particles = ('neutron',) +n_particles = [openmc.ParticleType.NEUTRON] # expected results - neutron and photon data np_mesh = openmc.RectilinearMesh() @@ -63,7 +63,7 @@ np_mesh.z_grid = n_mesh.z_grid np_e_bounds = (np.array([0.0, 100000.0, 146780.0, 215440.0]), np.array([0.0, 1.0E8])) -np_particles = ('neutron', 'photon') +np_particles = [openmc.ParticleType.NEUTRON, openmc.ParticleType.PHOTON] # expected results - photon data only p_mesh = openmc.RectilinearMesh() @@ -74,7 +74,7 @@ p_mesh.y_grid = np_mesh.y_grid p_mesh.z_grid = np.array([-50.0, 50.0]) p_e_bounds = (np.array([0.0, 100000.0, 146780.0, 215440.0, 316230.0]),) -p_particles = ('photon',) +p_particles = [openmc.ParticleType.PHOTON] expected_results = [('wwinp_n', n_mesh, n_particles, n_e_bounds), ('wwinp_np', np_mesh, np_particles, np_e_bounds), From a22238e069fb684d0be110dafeb343b381eda454 Mon Sep 17 00:00:00 2001 From: David Andrs Date: Wed, 4 Feb 2026 13:50:38 -0700 Subject: [PATCH 222/373] Fixing compiler warning about VLA (Clang extension) (#3769) --- src/eigenvalue.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/eigenvalue.cpp b/src/eigenvalue.cpp index 2fb9dabf1..dc4fbb420 100644 --- a/src/eigenvalue.cpp +++ b/src/eigenvalue.cpp @@ -192,9 +192,9 @@ void synchronize_bank() // TODO: protect for MPI_Exscan at rank 0 // Allocate space for bank_position if this hasn't been done yet - int64_t bank_position[mpi::n_procs]; - MPI_Allgather( - &start, 1, MPI_INT64_T, bank_position, 1, MPI_INT64_T, mpi::intracomm); + std::vector bank_position(mpi::n_procs); + MPI_Allgather(&start, 1, MPI_INT64_T, bank_position.data(), 1, MPI_INT64_T, + mpi::intracomm); #else start = 0; finish = index_temp; @@ -289,7 +289,7 @@ void synchronize_bank() neighbor = mpi::n_procs - 1; } else { neighbor = - upper_bound_index(bank_position, bank_position + mpi::n_procs, start); + upper_bound_index(bank_position.begin(), bank_position.end(), start); } // Resize IFP receive buffers From 3b619d69042b26d0ca25e94832794ba517123c4f Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Wed, 4 Feb 2026 22:29:30 -0600 Subject: [PATCH 223/373] Fix use of length multiplier in several LibMesh methods (#3773) --- src/mesh.cpp | 18 +++++++++++++++--- 1 file changed, 15 insertions(+), 3 deletions(-) diff --git a/src/mesh.cpp b/src/mesh.cpp index a72b1441f..acd90033f 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -3669,8 +3669,15 @@ void LibMesh::initialize() bbox_ = libMesh::MeshTools::create_bounding_box(*m_); libMesh::Point ll = bbox_.min(); libMesh::Point ur = bbox_.max(); - lower_left_ = {ll(0), ll(1), ll(2)}; - upper_right_ = {ur(0), ur(1), ur(2)}; + if (length_multiplier_ > 0.0) { + lower_left_ = {length_multiplier_ * ll(0), length_multiplier_ * ll(1), + length_multiplier_ * ll(2)}; + upper_right_ = {length_multiplier_ * ur(0), length_multiplier_ * ur(1), + length_multiplier_ * ur(2)}; + } else { + lower_left_ = {ll(0), ll(1), ll(2)}; + upper_right_ = {ur(0), ur(1), ur(2)}; + } } // Sample position within a tet for LibMesh type tets @@ -3684,7 +3691,12 @@ Position LibMesh::sample_element(int32_t bin, uint64_t* seed) const tet_verts[i] = {node_ref(0), node_ref(1), node_ref(2)}; } // Samples position within tet using Barycentric coordinates - return this->sample_tet(tet_verts, seed); + Position sampled_position = this->sample_tet(tet_verts, seed); + if (length_multiplier_ > 0.0) { + return length_multiplier_ * sampled_position; + } else { + return sampled_position; + } } Position LibMesh::centroid(int bin) const From 1039b5d9ffa0d0371f5f3fe100147cc3b8ea774f Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 5 Feb 2026 17:43:16 +0100 Subject: [PATCH 224/373] Parallelize transpose of scattering matrix for random ray adjoints (#3768) --- src/random_ray/flat_source_domain.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index c2effaa5d..d0c342bf5 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -1277,6 +1277,7 @@ void FlatSourceDomain::set_adjoint_sources() void FlatSourceDomain::transpose_scattering_matrix() { // Transpose the inner two dimensions for each material +#pragma omp parallel for for (int m = 0; m < n_materials_; ++m) { int material_offset = m * negroups_ * negroups_; for (int i = 0; i < negroups_; ++i) { From f2c936cf5b5187c8bd575fee8689e5fcee1a8166 Mon Sep 17 00:00:00 2001 From: Gavin Ridley Date: Thu, 5 Feb 2026 18:00:03 -0600 Subject: [PATCH 225/373] Implement filter for secondary particle production binned by energy (#3453) Co-authored-by: Paul Romano --- docs/source/pythonapi/base.rst | 1 + include/openmc/constants.h | 2 +- include/openmc/particle_data.h | 18 +++ include/openmc/tallies/filter.h | 1 + include/openmc/tallies/filter_energy.h | 32 +++++ openmc/filter.py | 115 +++++++++++++++--- src/particle.cpp | 9 ++ src/physics.cpp | 2 + src/physics_mg.cpp | 2 + src/tallies/filter.cpp | 2 + src/tallies/filter_delayedgroup.cpp | 6 +- src/tallies/filter_energy.cpp | 44 +++++++ src/tallies/tally.cpp | 2 + .../photon_production_inputs_true.dat | 15 +++ .../photon_production/inputs_true.dat | 15 +++ .../photon_production/results_true.dat | 11 ++ .../photon_production/test.py | 30 ++++- tests/unit_tests/test_filters.py | 47 ++++++- 18 files changed, 328 insertions(+), 26 deletions(-) diff --git a/docs/source/pythonapi/base.rst b/docs/source/pythonapi/base.rst index dea8c4427..7bd03f379 100644 --- a/docs/source/pythonapi/base.rst +++ b/docs/source/pythonapi/base.rst @@ -132,6 +132,7 @@ Constructing Tallies openmc.MeshSurfaceFilter openmc.EnergyFilter openmc.EnergyoutFilter + openmc.ParticleProductionFilter openmc.MuFilter openmc.MuSurfaceFilter openmc.PolarFilter diff --git a/include/openmc/constants.h b/include/openmc/constants.h index 980cff447..8185214fc 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -301,7 +301,7 @@ enum class TallyEstimator { ANALOG, TRACKLENGTH, COLLISION }; enum class TallyEvent { SURFACE, LATTICE, KILL, SCATTER, ABSORB }; // Tally score type -- if you change these, make sure you also update the -// _SCORES dictionary in openmc/capi/tally.py +// _SCORES dictionary in openmc/lib/tally.py // // These are kept as a normal enum and made negative, since variables which // store one of these enum values usually also may be responsible for storing diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index 75166b36a..5b632bbce 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -535,6 +535,11 @@ private: vector secondary_bank_; + // Keep track of how many secondary particles were created in the collision + // and what the starting index is in the secondary bank for this particle + int n_secondaries_ {0}; + int secondary_bank_index_ {0}; + int64_t current_work_; vector flux_derivs_; @@ -689,7 +694,20 @@ public: // secondary particle bank SourceSite& secondary_bank(int i) { return secondary_bank_[i]; } + const SourceSite& secondary_bank(int i) const { return secondary_bank_[i]; } decltype(secondary_bank_)& secondary_bank() { return secondary_bank_; } + decltype(secondary_bank_) const& secondary_bank() const + { + return secondary_bank_; + } + + // Number of secondaries created in a collision + int& n_secondaries() { return n_secondaries_; } + const int& n_secondaries() const { return n_secondaries_; } + + // Starting index in secondary bank for this collision + int& secondary_bank_index() { return secondary_bank_index_; } + const int& secondary_bank_index() const { return secondary_bank_index_; } // Current simulation work index int64_t& current_work() { return current_work_; } diff --git a/include/openmc/tallies/filter.h b/include/openmc/tallies/filter.h index 65098597a..0fef97e50 100644 --- a/include/openmc/tallies/filter.h +++ b/include/openmc/tallies/filter.h @@ -39,6 +39,7 @@ enum class FilterType { MUSURFACE, PARENT_NUCLIDE, PARTICLE, + PARTICLE_PRODUCTION, POLAR, SPHERICAL_HARMONICS, SPATIAL_LEGENDRE, diff --git a/include/openmc/tallies/filter_energy.h b/include/openmc/tallies/filter_energy.h index cf8a8aa0f..6bc9ff6b1 100644 --- a/include/openmc/tallies/filter_energy.h +++ b/include/openmc/tallies/filter_energy.h @@ -1,6 +1,7 @@ #ifndef OPENMC_TALLIES_FILTER_ENERGY_H #define OPENMC_TALLIES_FILTER_ENERGY_H +#include "openmc/particle.h" #include "openmc/span.h" #include "openmc/tallies/filter.h" #include "openmc/vector.h" @@ -72,5 +73,36 @@ public: std::string text_label(int bin) const override; }; +//============================================================================== +//! Bins the outgoing energy of secondary particles +//! +//! This filter can be used to get the photon production matrix for multigroup +//! photon transport, the energy distribution of secondary neutrons, etc. Unlike +//! other energy filters, the weight that is applied is equal to the weight of +//! the secondary particle. Thus, to get secondary production it should be used +//! in conjunction with the "events" score. +//============================================================================== + +class ParticleProductionFilter : public EnergyFilter { +public: + //---------------------------------------------------------------------------- + // Methods + + std::string type_str() const override { return "particleproduction"; } + FilterType type() const override { return FilterType::PARTICLE_PRODUCTION; } + + void get_all_bins(const Particle& p, TallyEstimator estimator, + FilterMatch& match) const override; + + std::string text_label(int bin) const override; + + void from_xml(pugi::xml_node node) override; + + void to_statepoint(hid_t filter_group) const override; + +protected: + ParticleType secondary_type_; //!< Type of secondary particle to filter +}; + } // namespace openmc #endif // OPENMC_TALLIES_FILTER_ENERGY_H diff --git a/openmc/filter.py b/openmc/filter.py index 53ec93e21..7561f6be6 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -126,9 +126,9 @@ class Filter(IDManagerMixin, metaclass=FilterMeta): def __gt__(self, other): if type(self) is not type(other): if self.short_name in _FILTER_TYPES and \ - other.short_name in _FILTER_TYPES: + other.short_name in _FILTER_TYPES: delta = _FILTER_TYPES.index(self.short_name) - \ - _FILTER_TYPES.index(other.short_name) + _FILTER_TYPES.index(other.short_name) return delta > 0 else: return False @@ -275,7 +275,6 @@ class Filter(IDManagerMixin, metaclass=FilterMeta): if filter_type == subclass.short_name.lower(): return subclass.from_xml_element(elem, **kwargs) - def can_merge(self, other): """Determine if filter can be merged with another. @@ -426,6 +425,7 @@ class Filter(IDManagerMixin, metaclass=FilterMeta): class WithIDFilter(Filter): """Abstract parent for filters of types with IDs (Cell, Material, etc.).""" + def __init__(self, bins, filter_id=None): bins = np.atleast_1d(bins) @@ -629,6 +629,7 @@ class CellInstanceFilter(Filter): DistribcellFilter """ + def __init__(self, bins, filter_id=None): self.bins = bins self.id = filter_id @@ -749,6 +750,7 @@ class ParticleFilter(Filter): The number of filter bins """ + def __eq__(self, other): if type(self) is not type(other): return False @@ -1103,6 +1105,7 @@ class MeshMaterialFilter(MeshFilter): Unique identifier for the filter """ + def __init__(self, mesh: openmc.MeshBase, bins, filter_id=None): self.mesh = mesh self.bins = bins @@ -1437,6 +1440,7 @@ class RealFilter(Filter): The number of filter bins """ + def __init__(self, values, filter_id=None): self.values = np.asarray(values) self.bins = np.vstack((self.values[:-1], self.values[1:])).T @@ -1712,7 +1716,8 @@ class EnergyFilter(RealFilter): """ - cv.check_value('group_structure', group_structure, openmc.mgxs.GROUP_STRUCTURES.keys()) + cv.check_value('group_structure', group_structure, + openmc.mgxs.GROUP_STRUCTURES.keys()) return cls(openmc.mgxs.GROUP_STRUCTURES[group_structure.upper()]) @@ -1742,6 +1747,82 @@ class EnergyoutFilter(EnergyFilter): """ + +class ParticleProductionFilter(EnergyFilter): + """Bins tally events based on energy of secondary particles. + + This filter bins the energies of secondary particles (e.g., photons, + electrons, or recoils) produced in a reaction. This is useful for + constructing production matrices or analyzing secondary particle spectra. + Note that unlike other energy filters, the weight that is applied is equal + to the weight of the secondary particle. Thus, to obtain secondary particle + production, it should be used in conjunction with the "events" score. + + The incident particle type can be filtered using :class:`ParticleFilter`. + + .. versionadded:: 0.15.4 + + Parameters + ---------- + particle : str, int, openmc.ParticleType + Type of secondary particle to tally ('photon', 'neutron', etc.) + values : Iterable of Real + A list of energy boundaries in [eV]; each successive pair defines a bin. + filter_id : int, optional + Unique identifier for the filter + + Attributes + ---------- + values : numpy.ndarray + Energy boundaries in [eV] + bins : numpy.ndarray + Array of (low, high) energy bin pairs + num_bins : int + Number of filter bins + particle : str + The secondary particle type this filter applies to + """ + + def __init__(self, particle, values, filter_id=None): + super().__init__(values, filter_id) + self.particle = particle + + def __repr__(self): + string = type(self).__name__ + '\n' + string += '{: <16}=\t{}\n'.format('\tParticle', self.particle) + string += '{: <16}=\t{}\n'.format('\tValues', self.values) + string += '{: <16}=\t{}\n'.format('\tID', self.id) + return string + + @property + def particle(self) -> openmc.ParticleType: + return self._particle + + @particle.setter + def particle(self, particle): + self._particle = openmc.ParticleType(particle) + + def to_xml_element(self): + element = super().to_xml_element() + subelement = ET.SubElement(element, 'particle') + subelement.text = str(self.particle) + return element + + @classmethod + def from_xml_element(cls, elem, **kwargs): + filter_id = int(elem.get('id')) + values = [float(x) for x in get_text(elem, 'bins').split()] + particle = get_text(elem, 'particle') + return cls(particle, values, filter_id=filter_id) + + @classmethod + def from_hdf5(cls, group, **kwargs): + filter_id = int(group.name.split('/')[-1].lstrip('filter ')) + bins = group['bins'][()] + particle = group['particle'][()].decode() + return cls(particle, bins, filter_id=filter_id) + + class TimeFilter(RealFilter): """Bins tally events based on the particle's time. @@ -1909,7 +1990,7 @@ class DistribcellFilter(Filter): # Make sure there is only 1 bin. if not len(bins) == 1: msg = (f'Unable to add bins "{bins}" to a DistribcellFilter since ' - 'only a single distribcell can be used per tally') + 'only a single distribcell can be used per tally') raise ValueError(msg) # Check the type and extract the id, if necessary. @@ -2062,7 +2143,7 @@ class DistribcellFilter(Filter): # requests Summary geometric information filter_bins = _repeat_and_tile( np.arange(self.num_bins), stride, data_size) - df = pd.DataFrame({self.short_name.lower() : filter_bins}) + df = pd.DataFrame({self.short_name.lower(): filter_bins}) # Concatenate with DataFrame of distribcell instance IDs if level_df is not None: @@ -2101,6 +2182,7 @@ class MuFilter(RealFilter): The number of filter bins """ + def __init__(self, values, filter_id=None): if isinstance(values, Integral): values = np.linspace(-1., 1., values + 1) @@ -2266,6 +2348,7 @@ class DelayedGroupFilter(Filter): The number of filter bins """ + def check_bins(self, bins): # Check the bin values. for g in bins: @@ -2334,9 +2417,9 @@ class EnergyFunctionFilter(Filter): def __gt__(self, other): if type(self) is not type(other): if self.short_name in _FILTER_TYPES and \ - other.short_name in _FILTER_TYPES: + other.short_name in _FILTER_TYPES: delta = _FILTER_TYPES.index(self.short_name) - \ - _FILTER_TYPES.index(other.short_name) + _FILTER_TYPES.index(other.short_name) return delta > 0 else: return False @@ -2346,9 +2429,9 @@ class EnergyFunctionFilter(Filter): def __lt__(self, other): if type(self) is not type(other): if self.short_name in _FILTER_TYPES and \ - other.short_name in _FILTER_TYPES: + other.short_name in _FILTER_TYPES: delta = _FILTER_TYPES.index(self.short_name) - \ - _FILTER_TYPES.index(other.short_name) + _FILTER_TYPES.index(other.short_name) return delta < 0 else: return False @@ -2359,14 +2442,16 @@ class EnergyFunctionFilter(Filter): string = type(self).__name__ + '\n' string += '{: <16}=\t{}\n'.format('\tEnergy', self.energy) string += '{: <16}=\t{}\n'.format('\tInterpolant', self.y) - string += '{: <16}=\t{}\n'.format('\tInterpolation', self.interpolation) + string += '{: <16}=\t{}\n'.format('\tInterpolation', + self.interpolation) return hash(string) def __repr__(self): string = type(self).__name__ + '\n' string += '{: <16}=\t{}\n'.format('\tEnergy', self.energy) string += '{: <16}=\t{}\n'.format('\tInterpolant', self.y) - string += '{: <16}=\t{}\n'.format('\tInterpolation', self.interpolation) + string += '{: <16}=\t{}\n'.format('\tInterpolation', + self.interpolation) string += '{: <16}=\t{}\n'.format('\tID', self.id) return string @@ -2452,10 +2537,12 @@ class EnergyFunctionFilter(Filter): @interpolation.setter def interpolation(self, val): cv.check_type('interpolation', val, str) - cv.check_value('interpolation', val, self.INTERPOLATION_SCHEMES.values()) + cv.check_value('interpolation', val, + self.INTERPOLATION_SCHEMES.values()) if val == 'quadratic' and len(self.energy) < 3: - raise ValueError('Quadratic interpolation requires 3 or more values.') + raise ValueError( + 'Quadratic interpolation requires 3 or more values.') if val == 'cubic' and len(self.energy) < 4: raise ValueError('Cubic interpolation requires 3 or more values.') diff --git a/src/particle.cpp b/src/particle.cpp index a1176abc7..a035e76b9 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -87,6 +87,9 @@ bool Particle::create_secondary( return false; } + // Increment number of secondaries created (for ParticleProductionFilter) + n_secondaries()++; + auto& bank = secondary_bank().emplace_back(); bank.particle = type; bank.wgt = wgt; @@ -336,6 +339,7 @@ void Particle::event_cross_surface() void Particle::event_collide() { + // Score collision estimate of keff if (settings::run_mode == RunMode::EIGENVALUE && type().is_neutron()) { keff_tally_collision() += wgt() * macro_xs().nu_fission / macro_xs().total; @@ -383,6 +387,11 @@ void Particle::event_collide() n_bank() = 0; bank_second_E() = 0.0; wgt_bank() = 0.0; + + // Clear number of secondaries in this collision. This is + // distinct from the number of created neutrons n_bank() above! + n_secondaries() = 0; + zero_delayed_bank(); // Reset fission logical diff --git a/src/physics.cpp b/src/physics.cpp index 05a9e59d9..1f72e4fac 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -44,6 +44,7 @@ void collision(Particle& p) { // Add to collision counter for particle ++(p.n_collision()); + p.secondary_bank_index() = p.secondary_bank().size(); // Sample reaction for the material the particle is in switch (p.type().pdg_number()) { @@ -253,6 +254,7 @@ void create_fission_sites(Particle& p, int i_nuclide, const Reaction& rx) } } else { p.secondary_bank().push_back(site); + p.n_secondaries()++; } // Increment the number of neutrons born delayed diff --git a/src/physics_mg.cpp b/src/physics_mg.cpp index 866d4d728..58a21a678 100644 --- a/src/physics_mg.cpp +++ b/src/physics_mg.cpp @@ -27,6 +27,7 @@ void collision_mg(Particle& p) { // Add to the collision counter for the particle p.n_collision()++; + p.secondary_bank_index() = p.secondary_bank().size(); // Sample the reaction type sample_reaction(p); @@ -200,6 +201,7 @@ void create_fission_sites(Particle& p) } } else { p.secondary_bank().push_back(site); + p.n_secondaries()++; } // Set the delayed group on the particle as well diff --git a/src/tallies/filter.cpp b/src/tallies/filter.cpp index 79817981d..16e4c0550 100644 --- a/src/tallies/filter.cpp +++ b/src/tallies/filter.cpp @@ -146,6 +146,8 @@ Filter* Filter::create(const std::string& type, int32_t id) return Filter::create(id); } else if (type == "particle") { return Filter::create(id); + } else if (type == "particleproduction") { + return Filter::create(id); } else if (type == "polar") { return Filter::create(id); } else if (type == "surface") { diff --git a/src/tallies/filter_delayedgroup.cpp b/src/tallies/filter_delayedgroup.cpp index 01e39e554..46adf529b 100644 --- a/src/tallies/filter_delayedgroup.cpp +++ b/src/tallies/filter_delayedgroup.cpp @@ -27,7 +27,7 @@ void DelayedGroupFilter::set_groups(span groups) } else if (group > MAX_DELAYED_GROUPS) { throw std::invalid_argument { "Encountered delayedgroup bin with index " + std::to_string(group) + - " which is greater than MAX_DELATED_GROUPS (" + + " which is greater than MAX_DELAYED_GROUPS (" + std::to_string(MAX_DELAYED_GROUPS) + ")"}; } groups_.push_back(group); @@ -39,6 +39,10 @@ void DelayedGroupFilter::set_groups(span groups) void DelayedGroupFilter::get_all_bins( const Particle& p, TallyEstimator estimator, FilterMatch& match) const { + // Note that the bin is set to zero here, but bins outside zero are + // tallied to regardless. This is because that logic has to be handled + // in the scoring code instead where looping over the delayed + // group takes place (tally_scoring.cpp). match.bins_.push_back(0); match.weights_.push_back(1.0); } diff --git a/src/tallies/filter_energy.cpp b/src/tallies/filter_energy.cpp index 0b954cce3..0b039440a 100644 --- a/src/tallies/filter_energy.cpp +++ b/src/tallies/filter_energy.cpp @@ -117,6 +117,50 @@ std::string EnergyoutFilter::text_label(int bin) const "Outgoing Energy [{}, {})", bins_.at(bin), bins_.at(bin + 1)); } +//============================================================================== +// ParticleProductionFilter implementation +//============================================================================== + +void ParticleProductionFilter::get_all_bins( + const Particle& p, TallyEstimator estimator, FilterMatch& match) const +{ + int start_idx = p.secondary_bank_index(); + int end_idx = start_idx + p.n_secondaries(); + + // Loop over secondary bank entries + for (int bank_idx = start_idx; bank_idx < end_idx; bank_idx++) { + // Check if this is the correct type of secondary, then match its energy if + // it's the right type + const auto& site = p.secondary_bank(bank_idx); + if (site.particle == secondary_type_) { + if (site.E >= bins_.front() && site.E <= bins_.back()) { + auto bin = lower_bound_index(bins_.begin(), bins_.end(), site.E); + match.bins_.push_back(bin); + match.weights_.push_back(site.wgt); + } + } + } +} + +std::string ParticleProductionFilter::text_label(int bin) const +{ + return fmt::format("Secondary {}, Energy [{}, {})", secondary_type_.str(), + bins_.at(bin), bins_.at(bin + 1)); +} + +void ParticleProductionFilter::from_xml(pugi::xml_node node) +{ + EnergyFilter::from_xml(node); + std::string p = get_node_value(node, "particle"); + secondary_type_ = ParticleType {p}; +} + +void ParticleProductionFilter::to_statepoint(hid_t filter_group) const +{ + EnergyFilter::to_statepoint(filter_group); + write_dataset(filter_group, "particle", secondary_type_.str()); +} + //============================================================================== // C-API functions //============================================================================== diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 2432f5c2f..8cdf3a905 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -171,6 +171,8 @@ Tally::Tally(pugi::xml_node node) filt_type == FilterType::ZERNIKE || filt_type == FilterType::ZERNIKE_RADIAL) { estimator_ = TallyEstimator::COLLISION; + } else if (filt_type == FilterType::PARTICLE_PRODUCTION) { + estimator_ = TallyEstimator::ANALOG; } } diff --git a/tests/regression_tests/model_xml/photon_production_inputs_true.dat b/tests/regression_tests/model_xml/photon_production_inputs_true.dat index 07eebaa3e..cc618eaff 100644 --- a/tests/regression_tests/model_xml/photon_production_inputs_true.dat +++ b/tests/regression_tests/model_xml/photon_production_inputs_true.dat @@ -41,6 +41,16 @@ neutron photon electron positron + + neutron + + + 0.0 20000000.0 + + + 0.0 100000.0 300000.0 500000.0 2000000.0 20000000.0 + photon + 1 2 current @@ -63,5 +73,10 @@ total heating (n,gamma) analog + + 5 3 4 + events + analog + diff --git a/tests/regression_tests/photon_production/inputs_true.dat b/tests/regression_tests/photon_production/inputs_true.dat index 07eebaa3e..cc618eaff 100644 --- a/tests/regression_tests/photon_production/inputs_true.dat +++ b/tests/regression_tests/photon_production/inputs_true.dat @@ -41,6 +41,16 @@ neutron photon electron positron + + neutron + + + 0.0 20000000.0 + + + 0.0 100000.0 300000.0 500000.0 2000000.0 20000000.0 + photon + 1 2 current @@ -63,5 +73,10 @@ total heating (n,gamma) analog + + 5 3 4 + events + analog + diff --git a/tests/regression_tests/photon_production/results_true.dat b/tests/regression_tests/photon_production/results_true.dat index 413f6f0ca..ec319aa0e 100644 --- a/tests/regression_tests/photon_production/results_true.dat +++ b/tests/regression_tests/photon_production/results_true.dat @@ -138,3 +138,14 @@ tally 4: 2.173936E+08 0.000000E+00 0.000000E+00 +tally 5: +2.000000E-02 +4.000000E-04 +8.200000E-03 +6.724000E-05 +5.280000E-02 +2.787840E-03 +3.546000E-01 +1.257412E-01 +5.063000E-01 +2.563397E-01 diff --git a/tests/regression_tests/photon_production/test.py b/tests/regression_tests/photon_production/test.py index 150448a12..65d0688e9 100644 --- a/tests/regression_tests/photon_production/test.py +++ b/tests/regression_tests/photon_production/test.py @@ -25,7 +25,8 @@ def model(): inner_cyl_right.region = -cyl & +x_plane_center & -x_plane_right outer_cyl.region = ~(-cyl & +x_plane_left & -x_plane_right) inner_cyl_right.fill = mat - model.geometry = openmc.Geometry([inner_cyl_left, inner_cyl_right, outer_cyl]) + model.geometry = openmc.Geometry( + [inner_cyl_left, inner_cyl_right, outer_cyl]) source = openmc.IndependentSource() source.space = openmc.stats.Point((0, 0, 0)) @@ -38,17 +39,19 @@ def model(): model.settings.batches = 1 model.settings.photon_transport = True model.settings.electron_treatment = 'ttb' - model.settings.cutoff = {'energy_photon' : 1000.0} + model.settings.cutoff = {'energy_photon': 1000.0} model.settings.source = source surface_filter = openmc.SurfaceFilter(cyl) - particle_filter = openmc.ParticleFilter(['neutron', 'photon', 'electron', 'positron']) + particle_filter = openmc.ParticleFilter( + ['neutron', 'photon', 'electron', 'positron']) current_tally = openmc.Tally() current_tally.filters = [surface_filter, particle_filter] current_tally.scores = ['current'] tally_tracklength = openmc.Tally() tally_tracklength.filters = [particle_filter] - tally_tracklength.scores = ['total', '(n,gamma)'] # heating doesn't work with tracklength + # heating doesn't work with tracklength + tally_tracklength.scores = ['total', '(n,gamma)'] tally_tracklength.nuclides = ['Al27', 'total'] tally_tracklength.estimator = 'tracklength' tally_collision = openmc.Tally() @@ -61,8 +64,25 @@ def model(): tally_analog.scores = ['total', 'heating', '(n,gamma)'] tally_analog.nuclides = ['Al27', 'total'] tally_analog.estimator = 'analog' + + # This is an analog tally tracking the energy distribution of photons + # generated by neutrons. The sum of the tally should give the total + # number of photons generated per source neutron. + ene_filter = openmc.EnergyFilter([0.0, 20e6]) # incident neutron energy + + # Track source energies of secondary gammas + ene2_filter = openmc.ParticleProductionFilter( + 'photon', [0.0, 100e3, 300e3, 500e3, 2e6, 20e6]) + + neutron_only = openmc.ParticleFilter(['neutron']) + tally_gam_ene = openmc.Tally() + tally_gam_ene.filters = [neutron_only, ene_filter, ene2_filter] + tally_gam_ene.scores = ['events'] + tally_gam_ene.estimator = 'analog' + model.tallies.extend([current_tally, tally_tracklength, - tally_collision, tally_analog]) + tally_collision, tally_analog, + tally_gam_ene]) return model diff --git a/tests/unit_tests/test_filters.py b/tests/unit_tests/test_filters.py index 8c56a310e..ba3226e3a 100644 --- a/tests/unit_tests/test_filters.py +++ b/tests/unit_tests/test_filters.py @@ -17,14 +17,16 @@ def box_model(): model.settings.particles = 100 model.settings.batches = 10 model.settings.inactive = 0 - model.settings.source = openmc.IndependentSource(space=openmc.stats.Point()) + model.settings.source = openmc.IndependentSource( + space=openmc.stats.Point()) return model def test_cell_instance(): c1 = openmc.Cell() c2 = openmc.Cell() - f = openmc.CellInstanceFilter([(c1, 0), (c1, 1), (c1, 2), (c2, 0), (c2, 1)]) + f = openmc.CellInstanceFilter( + [(c1, 0), (c1, 1), (c1, 2), (c2, 0), (c2, 1)]) # Make sure __repr__ works repr(f) @@ -234,7 +236,8 @@ def test_first_moment(run_in_tmpdir, box_model): flux, scatter = sp.tallies[plain_tally.id].mean.ravel() # Check that first moment matches - first_score = lambda t: sp.tallies[t.id].mean.ravel()[0] + def first_score(t): + return sp.tallies[t.id].mean.ravel()[0] assert first_score(leg_tally) == scatter assert first_score(leg_sptl_tally) == scatter assert first_score(sph_scat_tally) == scatter @@ -258,7 +261,8 @@ def test_lethargy_bin_width(): assert len(f.lethargy_bin_width) == 175 energy_bins = openmc.mgxs.GROUP_STRUCTURES['VITAMIN-J-175'] assert f.lethargy_bin_width[0] == np.log10(energy_bins[1]/energy_bins[0]) - assert f.lethargy_bin_width[-1] == np.log10(energy_bins[-1]/energy_bins[-2]) + assert f.lethargy_bin_width[-1] == np.log10( + energy_bins[-1]/energy_bins[-2]) def test_energyfunc(): @@ -292,7 +296,8 @@ def test_tabular_from_energyfilter(): # 'histogram' is the default assert tab.interpolation == 'histogram' - tab = efilter.get_tabular(values=np.array([10, 10, 5]), interpolation='linear-linear') + tab = efilter.get_tabular(values=np.array( + [10, 10, 5]), interpolation='linear-linear') assert tab.interpolation == 'linear-linear' @@ -314,6 +319,38 @@ def test_energy_filter(): openmc.EnergyFilter([-1.2, 0.25, 0.5]) +def test_particle_production_filter(): + energy_bins = [1e3, 1e4, 1e5, 1e6] + f = openmc.ParticleProductionFilter('photon', energy_bins) + + assert f.particle == openmc.ParticleType.PHOTON + assert f.num_bins == 3 + assert f.bins.shape == (3, 2) + assert np.allclose(f.values, energy_bins) + + # __repr__ check + repr(f) + + # to_xml_element() + elem = f.to_xml_element() + assert elem.tag == 'filter' + assert elem.attrib['type'] == 'particleproduction' + assert elem.find('particle').text == 'photon' + assert elem.find('bins').text.split()[0] == str(energy_bins[0]) + + # from_xml_element() + new_f = openmc.Filter.from_xml_element(elem) + assert new_f.id == f.id + assert new_f.particle == f.particle + assert np.allclose(new_f.bins, f.bins) + + # pandas output + df = f.get_pandas_dataframe(data_size=3, stride=1) + assert df.shape[0] == 3 + assert "particleproduction low [eV]" in df.columns + assert "particleproduction high [eV]" in df.columns + + def test_weight(): f = openmc.WeightFilter([0.01, 0.1, 1.0, 10.0]) expected_bins = [[0.01, 0.1], [0.1, 1.0], [1.0, 10.0]] From 6f625f3dea6c7d6b838d7b0a774a540b748b6996 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 6 Feb 2026 16:25:14 +0100 Subject: [PATCH 226/373] Precompute offsets in random ray source update (#3775) --- src/random_ray/flat_source_domain.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index d0c342bf5..32b334933 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -112,19 +112,19 @@ void FlatSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) double density_mult = srh.density_mult(); if (material != MATERIAL_VOID) { double inverse_k_eff = 1.0 / k_eff_; + int material_offset = material * negroups_; + int scatter_offset = material * negroups_ * negroups_; for (int g_out = 0; g_out < negroups_; g_out++) { - double sigma_t = sigma_t_[material * negroups_ + g_out] * density_mult; + double sigma_t = sigma_t_[material_offset + g_out] * density_mult; double scatter_source = 0.0; double fission_source = 0.0; for (int g_in = 0; g_in < negroups_; g_in++) { double scalar_flux = srh.scalar_flux_old(g_in); - double sigma_s = sigma_s_[material * negroups_ * negroups_ + - g_out * negroups_ + g_in] * - density_mult; - double nu_sigma_f = - nu_sigma_f_[material * negroups_ + g_in] * density_mult; - double chi = chi_[material * negroups_ + g_out]; + double sigma_s = + sigma_s_[scatter_offset + g_out * negroups_ + g_in] * density_mult; + double nu_sigma_f = nu_sigma_f_[material_offset + g_in] * density_mult; + double chi = chi_[material_offset + g_out]; scatter_source += sigma_s * scalar_flux; if (settings::create_fission_neutrons) { From 8a62a9711525cf1e0193e3ec448d653b090de979 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 6 Feb 2026 17:23:11 +0100 Subject: [PATCH 227/373] openmc.Tally creation from constructor (#3777) --- openmc/tallies.py | 29 ++++++++++++++++++++++++++++- tests/unit_tests/test_tally.py | 19 +++++++++++++++++++ 2 files changed, 47 insertions(+), 1 deletion(-) create mode 100644 tests/unit_tests/test_tally.py diff --git a/openmc/tallies.py b/openmc/tallies.py index 74d4722af..151add2be 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -50,6 +50,18 @@ class Tally(IDManagerMixin): will automatically be assigned name : str, optional Name of the tally. If not specified, the name is the empty string. + scores : list of str, optional + List of scores, e.g. ['flux', 'fission'] + filters : list of openmc.Filter, optional + List of filters for the tally + nuclides : list of str, optional + List of nuclides to score results for + estimator : {'analog', 'tracklength', 'collision'}, optional + Type of estimator for the tally + triggers : list of openmc.Trigger, optional + List of tally triggers + derivative : openmc.TallyDerivative, optional + A material perturbation derivative to apply to all scores in the tally Attributes ---------- @@ -124,7 +136,9 @@ class Tally(IDManagerMixin): next_id = 1 used_ids = set() - def __init__(self, tally_id=None, name=''): + def __init__(self, tally_id=None, name='', scores=None, filters=None, + nuclides=None, estimator=None, triggers=None, + derivative=None): # Initialize Tally class attributes self.id = tally_id self.name = name @@ -155,6 +169,19 @@ class Tally(IDManagerMixin): self._sp_filename = None self._results_read = False + if filters is not None: + self.filters = filters + if nuclides is not None: + self.nuclides = nuclides + if scores is not None: + self.scores = scores + if estimator is not None: + self.estimator = estimator + if triggers is not None: + self.triggers = triggers + if derivative is not None: + self.derivative = derivative + def __eq__(self, other): if other.id != self.id: return False diff --git a/tests/unit_tests/test_tally.py b/tests/unit_tests/test_tally.py new file mode 100644 index 000000000..52647a36c --- /dev/null +++ b/tests/unit_tests/test_tally.py @@ -0,0 +1,19 @@ +import openmc + + +def test_tally_init_args(): + """Test that Tally constructor kwargs are applied correctly.""" + filter = openmc.EnergyFilter([0.0, 1.0, 20.0e6]) + tally = openmc.Tally( + name='my tally', + scores=['flux', 'fission'], + filters=[filter], + nuclides=['U235'], + estimator='tracklength', + ) + + assert tally.name == 'my tally' + assert tally.scores == ['flux', 'fission'] + assert tally.filters == [filter] + assert tally.nuclides == ['U235'] + assert tally.estimator == 'tracklength' From 14acc762bc0c3ce85b5c4045062304703afab59b Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Fri, 6 Feb 2026 10:42:32 -0600 Subject: [PATCH 228/373] C-API bindings for key random ray functions (#3749) --- docs/source/capi/index.rst | 4 + docs/source/pythonapi/capi.rst | 1 + include/openmc/capi.h | 1 + .../openmc/random_ray/random_ray_simulation.h | 3 +- openmc/lib/core.py | 13 ++ src/finalize.cpp | 3 +- src/random_ray/random_ray_simulation.cpp | 113 +++++++++--------- tests/unit_tests/test_lib.py | 26 ++++ 8 files changed, 107 insertions(+), 57 deletions(-) diff --git a/docs/source/capi/index.rst b/docs/source/capi/index.rst index 2583d51df..0a1962f77 100644 --- a/docs/source/capi/index.rst +++ b/docs/source/capi/index.rst @@ -601,6 +601,10 @@ Functions :return: Return status (negative if an error occurs) :rtype: int +.. c:function:: void openmc_run_random_ray() + + Run a random ray simulation + .. c:function:: int openmc_set_n_batches(int32_t n_batches, bool set_max_batches, bool add_statepoint_batch) Set number of batches and number of max batches diff --git a/docs/source/pythonapi/capi.rst b/docs/source/pythonapi/capi.rst index 67eca0094..6f18db56f 100644 --- a/docs/source/pythonapi/capi.rst +++ b/docs/source/pythonapi/capi.rst @@ -40,6 +40,7 @@ Functions reset_timers run run_in_memory + run_random_ray sample_external_source simulation_finalize simulation_init diff --git a/include/openmc/capi.h b/include/openmc/capi.h index 019a418a1..533ebb65a 100644 --- a/include/openmc/capi.h +++ b/include/openmc/capi.h @@ -140,6 +140,7 @@ int openmc_remove_tally(int32_t index); int openmc_reset(); int openmc_reset_timers(); int openmc_run(); +void openmc_run_random_ray(); int openmc_sample_external_source(size_t n, uint64_t* seed, void* sites); void openmc_set_seed(int64_t new_seed); void openmc_set_stride(uint64_t new_stride); diff --git a/include/openmc/random_ray/random_ray_simulation.h b/include/openmc/random_ray/random_ray_simulation.h index 3db651069..68c7779ed 100644 --- a/include/openmc/random_ray/random_ray_simulation.h +++ b/include/openmc/random_ray/random_ray_simulation.h @@ -66,10 +66,9 @@ private: //! Non-member functions //============================================================================ -void openmc_run_random_ray(); void validate_random_ray_inputs(); -void openmc_reset_random_ray(); void print_adjoint_header(); +void openmc_finalize_random_ray(); } // namespace openmc diff --git a/openmc/lib/core.py b/openmc/lib/core.py index 79310bb37..2764ddff1 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -82,6 +82,7 @@ _dll.openmc_properties_import.restype = c_int _dll.openmc_properties_import.errcheck = _error_handler _dll.openmc_run.restype = c_int _dll.openmc_run.errcheck = _error_handler +_dll.openmc_run_random_ray.restype = None _dll.openmc_reset.restype = c_int _dll.openmc_reset.errcheck = _error_handler _dll.openmc_reset_timers.restype = c_int @@ -479,6 +480,18 @@ def run(output=True): _dll.openmc_run() +def run_random_ray(output=True): + """Run a random ray simulation + + Parameters + ---------- + output : bool, optional + Whether or not to show output. Defaults to showing output + """ + + with quiet_dll(output): + _dll.openmc_run_random_ray() + def sample_external_source( n_samples: int = 1000, prn_seed: int | None = None diff --git a/src/finalize.cpp b/src/finalize.cpp index 344eaa1a0..ff5d79cb0 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -122,6 +122,7 @@ int openmc_finalize() settings::restart_run = false; settings::run_CE = true; settings::run_mode = RunMode::UNSET; + settings::solver_type = SolverType::MONTE_CARLO; settings::source_latest = false; settings::source_rejection_fraction = 0.05; settings::source_separate = false; @@ -184,7 +185,7 @@ int openmc_finalize() } #endif - openmc_reset_random_ray(); + openmc_finalize_random_ray(); return 0; } diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index 7bab3a9b1..af3916e3f 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -1,5 +1,6 @@ #include "openmc/random_ray/random_ray_simulation.h" +#include "openmc/capi.h" #include "openmc/eigenvalue.h" #include "openmc/geometry.h" #include "openmc/message_passing.h" @@ -22,49 +23,6 @@ namespace openmc { // Non-member functions //============================================================================== -void openmc_run_random_ray() -{ - ////////////////////////////////////////////////////////// - // Run forward simulation - ////////////////////////////////////////////////////////// - - if (mpi::master) { - if (FlatSourceDomain::adjoint_) { - FlatSourceDomain::adjoint_ = false; - openmc::print_adjoint_header(); - FlatSourceDomain::adjoint_ = true; - } - } - - // Initialize OpenMC general data structures - openmc_simulation_init(); - - // Validate that inputs meet requirements for random ray mode - if (mpi::master) - validate_random_ray_inputs(); - - // Initialize Random Ray Simulation Object - RandomRaySimulation sim; - - // Initialize fixed sources, if present - sim.apply_fixed_sources_and_mesh_domains(); - - // Run initial random ray simulation - sim.simulate(); - - ////////////////////////////////////////////////////////// - // Run adjoint simulation (if enabled) - ////////////////////////////////////////////////////////// - - if (sim.adjoint_needed_) { - // Setup for adjoint simulation - sim.prepare_adjoint_simulation(); - - // Run adjoint simulation - sim.simulate(); - } -} - // Enforces restrictions on inputs in random ray mode. While there are // many features that don't make sense in random ray mode, and are therefore // unsupported, we limit our testing/enforcement operations only to inputs @@ -283,17 +241,6 @@ void validate_random_ray_inputs() } } -void openmc_reset_random_ray() -{ - FlatSourceDomain::volume_estimator_ = RandomRayVolumeEstimator::HYBRID; - FlatSourceDomain::volume_normalized_flux_tallies_ = false; - FlatSourceDomain::adjoint_ = false; - FlatSourceDomain::mesh_domain_map_.clear(); - RandomRay::ray_source_.reset(); - RandomRay::source_shape_ = RandomRaySourceShape::FLAT; - RandomRay::sample_method_ = RandomRaySampleMethod::PRNG; -} - void print_adjoint_header() { if (!FlatSourceDomain::adjoint_) @@ -670,4 +617,62 @@ void RandomRaySimulation::print_results_random_ray( } } +void openmc_finalize_random_ray() +{ + FlatSourceDomain::volume_estimator_ = RandomRayVolumeEstimator::HYBRID; + FlatSourceDomain::volume_normalized_flux_tallies_ = false; + FlatSourceDomain::adjoint_ = false; + FlatSourceDomain::mesh_domain_map_.clear(); + RandomRay::ray_source_.reset(); + RandomRay::source_shape_ = RandomRaySourceShape::FLAT; + RandomRay::sample_method_ = RandomRaySampleMethod::PRNG; +} + } // namespace openmc + +//============================================================================== +// C API functions +//============================================================================== + +void openmc_run_random_ray() +{ + ////////////////////////////////////////////////////////// + // Run forward simulation + ////////////////////////////////////////////////////////// + + if (openmc::mpi::master) { + if (openmc::FlatSourceDomain::adjoint_) { + openmc::FlatSourceDomain::adjoint_ = false; + openmc::print_adjoint_header(); + openmc::FlatSourceDomain::adjoint_ = true; + } + } + + // Initialize OpenMC general data structures + openmc_simulation_init(); + + // Validate that inputs meet requirements for random ray mode + if (openmc::mpi::master) + openmc::validate_random_ray_inputs(); + + // Initialize Random Ray Simulation Object + openmc::RandomRaySimulation sim; + + // Initialize fixed sources, if present + sim.apply_fixed_sources_and_mesh_domains(); + + // Run initial random ray simulation + sim.simulate(); + + ////////////////////////////////////////////////////////// + // Run adjoint simulation (if enabled) + ////////////////////////////////////////////////////////// + + if (sim.adjoint_needed_) { + // Setup for adjoint simulation + sim.prepare_adjoint_simulation(); + + // Run adjoint simulation + sim.simulate(); + } +} diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index e5a4d198e..3ec2a9ae4 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -5,6 +5,7 @@ import os import numpy as np import pytest import openmc +from openmc.examples import random_ray_pin_cell import openmc.exceptions as exc import openmc.lib @@ -83,6 +84,19 @@ def uo2_trigger_model(): yield +@pytest.fixture(scope='module') +def random_ray_pincell_model(): + """Set up a random ray model to test with and delete files when done""" + openmc.reset_auto_ids() + # Write XML and MGXS files in tmpdir + with cdtemp(): + model = random_ray_pin_cell() + model.settings.batches = 200 + model.settings.inactive = 50 + model.settings.particles = 50 + model.export_to_xml() + yield + @pytest.fixture(scope='module') def lib_init(pincell_model, mpi_intracomm): openmc.lib.init(intracomm=mpi_intracomm) @@ -1052,3 +1066,15 @@ def test_sample_external_source(run_in_tmpdir, mpi_intracomm): openmc.lib.init(["-c"]) openmc.lib.sample_external_source(100) openmc.lib.finalize() + + +def test_random_ray(random_ray_pincell_model, mpi_intracomm): + openmc.lib.finalize() + openmc.lib.init(intracomm=mpi_intracomm) + openmc.lib.simulation_init() + openmc.lib.run_random_ray() + keff = openmc.lib.keff() + + assert keff[0]==pytest.approx(1.3236826574065745) + + openmc.lib.finalize() From a6324292676feba591ca58e52d2809a6f864607a Mon Sep 17 00:00:00 2001 From: Lewis Gross <43077972+lewisgross1296@users.noreply.github.com> Date: Fri, 6 Feb 2026 11:32:32 -0600 Subject: [PATCH 229/373] Move distrib (mat, temp, dens) from XML attribute to subelement for better compatibility with very large instance lists (#3774) --- openmc/cell.py | 14 +++++++++----- tests/regression_tests/distribmat/inputs_true.dat | 4 +++- .../lattice_distribmat/True/inputs_true.dat | 8 ++++++-- .../lattice_distribrho/inputs_true.dat | 4 +++- tests/regression_tests/multipole/inputs_true.dat | 4 +++- .../random_ray_cell_density/eigen/inputs_true.dat | 12 +++++++++--- 6 files changed, 33 insertions(+), 13 deletions(-) diff --git a/openmc/cell.py b/openmc/cell.py index 82a034b1c..945dff0db 100644 --- a/openmc/cell.py +++ b/openmc/cell.py @@ -636,8 +636,11 @@ class Cell(IDManagerMixin): element.set("material", str(self.fill.id)) elif self.fill_type == 'distribmat': - element.set("material", ' '.join(['void' if m is None else str(m.id) - for m in self.fill])) + material_subelement= ET.SubElement(element, "material") + matlist_str = " ".join( + ["void" if m is None else str(m.id) for m in self.fill] + ) + material_subelement.text = matlist_str elif self.fill_type in ('universe', 'lattice'): element.set("fill", str(self.fill.id)) @@ -677,14 +680,15 @@ class Cell(IDManagerMixin): if self.temperature is not None: if isinstance(self.temperature, Iterable): - element.set("temperature", ' '.join( - str(t) for t in self.temperature)) + temperature_subelement= ET.SubElement(element, "temperature") + temperature_subelement.text = ' '.join(str(t) for t in self.temperature) else: element.set("temperature", str(self.temperature)) if self.density is not None: if isinstance(self.density, Iterable): - element.set("density", ' '.join(str(t) for t in self.density)) + density_subelement= ET.SubElement(element, "density") + density_subelement.text = ' '.join(str(d) for d in self.density) else: element.set("density", str(self.density)) diff --git a/tests/regression_tests/distribmat/inputs_true.dat b/tests/regression_tests/distribmat/inputs_true.dat index 35b3b5b9f..8087d7564 100644 --- a/tests/regression_tests/distribmat/inputs_true.dat +++ b/tests/regression_tests/distribmat/inputs_true.dat @@ -17,7 +17,9 @@ - + + 2 void 3 2 + diff --git a/tests/regression_tests/lattice_distribmat/True/inputs_true.dat b/tests/regression_tests/lattice_distribmat/True/inputs_true.dat index aec3a5400..ab827dfde 100644 --- a/tests/regression_tests/lattice_distribmat/True/inputs_true.dat +++ b/tests/regression_tests/lattice_distribmat/True/inputs_true.dat @@ -47,8 +47,12 @@ - - + + 1 2 3 4 + + + 5 6 7 8 + diff --git a/tests/regression_tests/lattice_distribrho/inputs_true.dat b/tests/regression_tests/lattice_distribrho/inputs_true.dat index 5031bea6e..99994af3d 100644 --- a/tests/regression_tests/lattice_distribrho/inputs_true.dat +++ b/tests/regression_tests/lattice_distribrho/inputs_true.dat @@ -14,7 +14,9 @@ - + + 10.0 20.0 10.0 20.0 + diff --git a/tests/regression_tests/multipole/inputs_true.dat b/tests/regression_tests/multipole/inputs_true.dat index 22a351240..3b78db77b 100644 --- a/tests/regression_tests/multipole/inputs_true.dat +++ b/tests/regression_tests/multipole/inputs_true.dat @@ -14,7 +14,9 @@ - + + 500 700 0 800 + diff --git a/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat b/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat index 0dd354cf0..bcf4d0d90 100644 --- a/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat +++ b/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat @@ -12,9 +12,15 @@ - - - + + 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 + + + 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 + + + 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 + From 04bee9c49fc95836cd0324992d69deed72aa1e09 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 6 Feb 2026 20:44:16 +0200 Subject: [PATCH 230/373] Check that Surface IDs are at least 1 (#3772) Co-authored-by: Paul Romano --- openmc/mixin.py | 4 +++- openmc/surface.py | 1 + tests/unit_tests/test_cell.py | 6 ++++++ tests/unit_tests/test_material.py | 7 +++++++ tests/unit_tests/test_surface.py | 6 ++++++ tests/unit_tests/test_universe.py | 6 ++++++ 6 files changed, 29 insertions(+), 1 deletion(-) diff --git a/openmc/mixin.py b/openmc/mixin.py index 0bc4128b0..28c97bfdd 100644 --- a/openmc/mixin.py +++ b/openmc/mixin.py @@ -39,6 +39,8 @@ class IDManagerMixin: """ + min_id = 0 + @property def id(self): return self._id @@ -64,7 +66,7 @@ class IDManagerMixin: else: name = cls.__name__ cv.check_type(f'{name} ID', uid, Integral) - cv.check_greater_than(f'{name} ID', uid, 0, equality=True) + cv.check_greater_than(f'{name} ID', uid, cls.min_id, equality=True) if uid in cls.used_ids: msg = f'Another {name} instance already exists with id={uid}.' warn(msg, IDWarning) diff --git a/openmc/surface.py b/openmc/surface.py index 1fe5fabdf..97aca43b3 100644 --- a/openmc/surface.py +++ b/openmc/surface.py @@ -151,6 +151,7 @@ class Surface(IDManagerMixin, ABC): """ + min_id = 1 next_id = 1 used_ids = set() _atol = 1.e-12 diff --git a/tests/unit_tests/test_cell.py b/tests/unit_tests/test_cell.py index 60b205818..2baa59f1b 100644 --- a/tests/unit_tests/test_cell.py +++ b/tests/unit_tests/test_cell.py @@ -20,6 +20,12 @@ def test_contains(): assert (10.0, -4., 2.0) in c +def test_id(): + openmc.Cell(cell_id=0) + with pytest.raises(ValueError): + openmc.Cell(cell_id=-1) + + def test_repr(cell_with_lattice): cells, mats, univ, lattice = cell_with_lattice repr(cells[0]) # cell with distributed materials diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index 764c98d41..0b1b5fce2 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -77,6 +77,13 @@ def test_add_components(): with pytest.raises(ValueError): m.add_components({'H1': 1.0}, percent_type = 'oa') + +def test_id(): + openmc.Material(material_id=0) + with pytest.raises(ValueError): + openmc.Material(material_id=-1) + + def test_nuclides_to_ignore(run_in_tmpdir): """Test nuclides_to_ignore when exporting a material to XML""" m = openmc.Material() diff --git a/tests/unit_tests/test_surface.py b/tests/unit_tests/test_surface.py index e9560223d..aaf591e05 100644 --- a/tests/unit_tests/test_surface.py +++ b/tests/unit_tests/test_surface.py @@ -7,6 +7,12 @@ import openmc import pytest +def test_id(): + for i in range(-10, 1): + with pytest.raises(ValueError): + openmc.Plane(a=1, b=2, c=-1, d=3, surface_id=i) + + def assert_infinite_bb(s): ll, ur = (-s).bounding_box assert np.all(np.isinf(ll)) diff --git a/tests/unit_tests/test_universe.py b/tests/unit_tests/test_universe.py index 6fbf1cc38..0955347f7 100644 --- a/tests/unit_tests/test_universe.py +++ b/tests/unit_tests/test_universe.py @@ -49,6 +49,12 @@ def test_bounding_box(): assert_unbounded(u) +def test_id(): + openmc.Universe(universe_id=0) + with pytest.raises(ValueError): + openmc.Universe(universe_id=-1) + + def test_plot(run_in_tmpdir, sphere_model): # model with -inf and inf in the bounding box From 6efc9db7b3a6b6fc99da52c0f8791fa5bd843f0b Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Sun, 8 Feb 2026 12:11:19 -0600 Subject: [PATCH 231/373] Modifications to C++ plots for interactive raytrace plots (#3776) --- include/openmc/plot.h | 81 +++++++++++++----- src/plot.cpp | 193 +++++++++++++++++++++++------------------- 2 files changed, 170 insertions(+), 104 deletions(-) diff --git a/include/openmc/plot.h b/include/openmc/plot.h index 7e27679ea..02ff2848d 100644 --- a/include/openmc/plot.h +++ b/include/openmc/plot.h @@ -88,14 +88,21 @@ const RGBColor BLACK {0, 0, 0}; * is designed to be implemented by classes that produce plot-relevant data * which can be visualized. */ + +typedef xt::xtensor ImageData; class PlottableInterface { +public: + PlottableInterface() = default; + + void set_default_colors(); + private: void set_id(pugi::xml_node plot_node); int id_; // unique plot ID void set_bg_color(pugi::xml_node plot_node); void set_universe(pugi::xml_node plot_node); - void set_default_colors(pugi::xml_node plot_node); + void set_color_by(pugi::xml_node plot_node); void set_user_colors(pugi::xml_node plot_node); void set_overlap_color(pugi::xml_node plot_node); void set_mask(pugi::xml_node plot_node); @@ -107,9 +114,15 @@ protected: public: enum class PlotColorBy { cells = 0, mats = 1 }; + // Generates image data based on plot parameters and returns it + virtual ImageData create_image() const = 0; + // Creates the output image named path_plot_ virtual void create_output() const = 0; + // Write populated image data to file + void write_image(const ImageData& data) const; + // Print useful info to the terminal virtual void print_info() const = 0; @@ -117,20 +130,19 @@ public: std::string& path_plot() { return path_plot_; } int id() const { return id_; } int level() const { return level_; } + PlotColorBy color_by() const { return color_by_; } // Public color-related data PlottableInterface(pugi::xml_node plot_node); virtual ~PlottableInterface() = default; - int level_; // Universe level to plot - bool color_overlaps_; // Show overlapping cells? + int level_ {-1}; // Universe level to plot + bool color_overlaps_ {false}; // Show overlapping cells? PlotColorBy color_by_; // Plot coloring (cell/material) RGBColor not_found_ {WHITE}; // Plot background color RGBColor overlap_color_ {RED}; // Plot overlap color vector colors_; // Plot colors }; -typedef xt::xtensor ImageData; - struct IdData { // Constructor IdData(size_t h_res, size_t v_res); @@ -166,6 +178,11 @@ public: enum class PlotBasis { xy = 1, xz = 2, yz = 3 }; + // Accessors + + const std::array& pixels() const { return pixels_; } + std::array& pixels() { return pixels_; } + // Members public: Position origin_; //!< Plot origin in geometry @@ -270,11 +287,11 @@ private: public: // Add mesh lines to ImageData void draw_mesh_lines(ImageData& data) const; - void create_image() const; + ImageData create_image() const override; void create_voxel() const; - virtual void create_output() const; - virtual void print_info() const; + void create_output() const override; + void print_info() const override; PlotType type_; //!< Plot type (Slice/Voxel) int meshlines_width_; //!< Width of lines added to the plot @@ -294,17 +311,32 @@ public: */ class RayTracePlot : public PlottableInterface { public: + RayTracePlot() = default; RayTracePlot(pugi::xml_node plot); // Standard getters. No setting since it's done from XML. const Position& camera_position() const { return camera_position_; } + Position& camera_position() { return camera_position_; } const Position& look_at() const { return look_at_; } + Position& look_at() { return look_at_; } + const double& horizontal_field_of_view() const { return horizontal_field_of_view_; } + double& horizontal_field_of_view() { return horizontal_field_of_view_; } - virtual void print_info() const; + void print_info() const override; + + const std::array& pixels() const { return pixels_; } + std::array& pixels() { return pixels_; } + + const Direction& up() const { return up_; } + Direction& up() { return up_; } + + //! brief Updates the cached camera-to-model matrix after changes to + //! camera parameters. + void update_view(); protected: Direction camera_x_axis() const @@ -330,8 +362,6 @@ protected: */ std::pair get_pixel_ray(int horiz, int vert) const; - std::array pixels_; // pixel dimension of resulting image - private: void set_look_at(pugi::xml_node node); void set_camera_position(pugi::xml_node node); @@ -341,8 +371,8 @@ private: double horizontal_field_of_view_ {70.0}; // horiz. f.o.v. in degrees Position camera_position_; // where camera is - Position look_at_; // point camera is centered looking at - + Position look_at_; // point camera is centered looking at + std::array pixels_; // pixel dimension of resulting image Direction up_ {0.0, 0.0, 1.0}; // which way is up /* The horizontal thickness, if using an orthographic projection. @@ -377,8 +407,9 @@ class WireframeRayTracePlot : public RayTracePlot { public: WireframeRayTracePlot(pugi::xml_node plot); - virtual void create_output() const; - virtual void print_info() const; + ImageData create_image() const override; + void create_output() const override; + void print_info() const override; private: void set_opacities(pugi::xml_node node); @@ -434,10 +465,22 @@ class SolidRayTracePlot : public RayTracePlot { friend class PhongRay; public: + SolidRayTracePlot() = default; + SolidRayTracePlot(pugi::xml_node plot); - virtual void create_output() const; - virtual void print_info() const; + ImageData create_image() const override; + void create_output() const override; + void print_info() const override; + + const std::unordered_set& opaque_ids() const { return opaque_ids_; } + std::unordered_set& opaque_ids() { return opaque_ids_; } + + const Position& light_location() const { return light_location_; } + Position& light_location() { return light_location_; } + + const double& diffuse_fraction() const { return diffuse_fraction_; } + double& diffuse_fraction() { return diffuse_fraction_; } private: void set_opaque_ids(pugi::xml_node node); @@ -496,7 +539,7 @@ public: : Ray(r, u), plot_(plot), line_segments_(line_segments) {} - virtual void on_intersection() override; + void on_intersection() override; private: /* Store a reference to the plot object which is running this ray, in order @@ -519,7 +562,7 @@ public: result_color_ = plot_.not_found_; } - virtual void on_intersection() override; + void on_intersection() override; const RGBColor& result_color() { return result_color_; } diff --git a/src/plot.cpp b/src/plot.cpp index 2cadc48ce..daeb0bde7 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -15,6 +15,7 @@ #include #endif +#include "openmc/cell.h" #include "openmc/constants.h" #include "openmc/container_util.h" #include "openmc/dagmc.h" @@ -123,11 +124,21 @@ extern "C" int openmc_plot_geometry() return 0; } +void PlottableInterface::write_image(const ImageData& data) const +{ +#ifdef USE_LIBPNG + output_png(path_plot(), data); +#else + output_ppm(path_plot(), data); +#endif +} + void Plot::create_output() const { if (PlotType::slice == type_) { // create 2D image - create_image(); + ImageData image = create_image(); + write_image(image); } else if (PlotType::voxel == type_) { // create voxel file for 3D viewing create_voxel(); @@ -170,9 +181,9 @@ void Plot::print_info() const fmt::print("Basis: YZ\n"); break; } - fmt::print("Pixels: {} {}\n", pixels_[0], pixels_[1]); + fmt::print("Pixels: {} {}\n", pixels()[0], pixels()[1]); } else if (PlotType::voxel == type_) { - fmt::print("Voxels: {} {} {}\n", pixels_[0], pixels_[1], pixels_[2]); + fmt::print("Voxels: {} {} {}\n", pixels()[0], pixels()[1], pixels()[2]); } } @@ -234,11 +245,10 @@ void free_memory_plot() // creates an image based on user input from a plots.xml // specification in the PNG/PPM format -void Plot::create_image() const +ImageData Plot::create_image() const { - - size_t width = pixels_[0]; - size_t height = pixels_[1]; + size_t width = pixels()[0]; + size_t height = pixels()[1]; ImageData data({width, height}, not_found_); @@ -275,12 +285,7 @@ void Plot::create_image() const draw_mesh_lines(data); } -// create image file -#ifdef USE_LIBPNG - output_png(path_plot(), data); -#else - output_ppm(path_plot(), data); -#endif + return data; } void PlottableInterface::set_id(pugi::xml_node plot_node) @@ -348,17 +353,17 @@ void Plot::set_output_path(pugi::xml_node plot_node) vector pxls = get_node_array(plot_node, "pixels"); if (PlotType::slice == type_) { if (pxls.size() == 2) { - pixels_[0] = pxls[0]; - pixels_[1] = pxls[1]; + pixels()[0] = pxls[0]; + pixels()[1] = pxls[1]; } else { fatal_error( fmt::format(" must be length 2 in slice plot {}", id())); } } else if (PlotType::voxel == type_) { if (pxls.size() == 3) { - pixels_[0] = pxls[0]; - pixels_[1] = pxls[1]; - pixels_[2] = pxls[2]; + pixels()[0] = pxls[0]; + pixels()[1] = pxls[1]; + pixels()[2] = pxls[2]; } else { fatal_error( fmt::format(" must be length 3 in voxel plot {}", id())); @@ -447,23 +452,31 @@ void PlottableInterface::set_universe(pugi::xml_node plot_node) } } -void PlottableInterface::set_default_colors(pugi::xml_node plot_node) +void PlottableInterface::set_color_by(pugi::xml_node plot_node) { - // Copy plot color type and initialize all colors randomly + // Copy plot color type std::string pl_color_by = "cell"; if (check_for_node(plot_node, "color_by")) { pl_color_by = get_node_value(plot_node, "color_by", true); } if ("cell" == pl_color_by) { color_by_ = PlotColorBy::cells; - colors_.resize(model::cells.size()); } else if ("material" == pl_color_by) { color_by_ = PlotColorBy::mats; - colors_.resize(model::materials.size()); } else { fatal_error(fmt::format( "Unsupported plot color type '{}' in plot {}", pl_color_by, id())); } +} + +void PlottableInterface::set_default_colors() +{ + // Copy plot color type and initialize all colors randomly + if (PlotColorBy::cells == color_by_) { + colors_.resize(model::cells.size()); + } else if (PlotColorBy::mats == color_by_) { + colors_.resize(model::materials.size()); + } for (auto& c : colors_) { c = random_color(); @@ -710,7 +723,8 @@ PlottableInterface::PlottableInterface(pugi::xml_node plot_node) set_id(plot_node); set_bg_color(plot_node); set_universe(plot_node); - set_default_colors(plot_node); + set_color_by(plot_node); + set_default_colors(); set_user_colors(plot_node); set_mask(plot_node); set_overlap_color(plot_node); @@ -857,27 +871,27 @@ void Plot::draw_mesh_lines(ImageData& data) const int ax2_min, ax2_max; if (axis_lines.second.size() > 0) { double frac = (axis_lines.second.back() - ll_plot[ax2]) / width[ax2]; - ax2_min = (1.0 - frac) * pixels_[1]; + ax2_min = (1.0 - frac) * pixels()[1]; if (ax2_min < 0) ax2_min = 0; frac = (axis_lines.second.front() - ll_plot[ax2]) / width[ax2]; - ax2_max = (1.0 - frac) * pixels_[1]; - if (ax2_max > pixels_[1]) - ax2_max = pixels_[1]; + ax2_max = (1.0 - frac) * pixels()[1]; + if (ax2_max > pixels()[1]) + ax2_max = pixels()[1]; } else { ax2_min = 0; - ax2_max = pixels_[1]; + ax2_max = pixels()[1]; } // Iterate across the first axis and draw lines. for (auto ax1_val : axis_lines.first) { double frac = (ax1_val - ll_plot[ax1]) / width[ax1]; - int ax1_ind = frac * pixels_[0]; + int ax1_ind = frac * pixels()[0]; for (int ax2_ind = ax2_min; ax2_ind < ax2_max; ++ax2_ind) { for (int plus = 0; plus <= meshlines_width_; plus++) { - if (ax1_ind + plus >= 0 && ax1_ind + plus < pixels_[0]) + if (ax1_ind + plus >= 0 && ax1_ind + plus < pixels()[0]) data(ax1_ind + plus, ax2_ind) = rgb; - if (ax1_ind - plus >= 0 && ax1_ind - plus < pixels_[0]) + if (ax1_ind - plus >= 0 && ax1_ind - plus < pixels()[0]) data(ax1_ind - plus, ax2_ind) = rgb; } } @@ -887,27 +901,27 @@ void Plot::draw_mesh_lines(ImageData& data) const int ax1_min, ax1_max; if (axis_lines.first.size() > 0) { double frac = (axis_lines.first.front() - ll_plot[ax1]) / width[ax1]; - ax1_min = frac * pixels_[0]; + ax1_min = frac * pixels()[0]; if (ax1_min < 0) ax1_min = 0; frac = (axis_lines.first.back() - ll_plot[ax1]) / width[ax1]; - ax1_max = frac * pixels_[0]; - if (ax1_max > pixels_[0]) - ax1_max = pixels_[0]; + ax1_max = frac * pixels()[0]; + if (ax1_max > pixels()[0]) + ax1_max = pixels()[0]; } else { ax1_min = 0; - ax1_max = pixels_[0]; + ax1_max = pixels()[0]; } // Iterate across the second axis and draw lines. for (auto ax2_val : axis_lines.second) { double frac = (ax2_val - ll_plot[ax2]) / width[ax2]; - int ax2_ind = (1.0 - frac) * pixels_[1]; + int ax2_ind = (1.0 - frac) * pixels()[1]; for (int ax1_ind = ax1_min; ax1_ind < ax1_max; ++ax1_ind) { for (int plus = 0; plus <= meshlines_width_; plus++) { - if (ax2_ind + plus >= 0 && ax2_ind + plus < pixels_[1]) + if (ax2_ind + plus >= 0 && ax2_ind + plus < pixels()[1]) data(ax1_ind, ax2_ind + plus) = rgb; - if (ax2_ind - plus >= 0 && ax2_ind - plus < pixels_[1]) + if (ax2_ind - plus >= 0 && ax2_ind - plus < pixels()[1]) data(ax1_ind, ax2_ind - plus) = rgb; } } @@ -928,9 +942,9 @@ void Plot::create_voxel() const { // compute voxel widths in each direction array vox; - vox[0] = width_[0] / static_cast(pixels_[0]); - vox[1] = width_[1] / static_cast(pixels_[1]); - vox[2] = width_[2] / static_cast(pixels_[2]); + vox[0] = width_[0] / static_cast(pixels()[0]); + vox[1] = width_[1] / static_cast(pixels()[1]); + vox[2] = width_[2] / static_cast(pixels()[2]); // initial particle position Position ll = origin_ - width_ / 2.; @@ -952,18 +966,18 @@ void Plot::create_voxel() const // Write current date and time write_attribute(file_id, "date_and_time", time_stamp().c_str()); - array pixels; - std::copy(pixels_.begin(), pixels_.end(), pixels.begin()); - write_attribute(file_id, "num_voxels", pixels); + array h5_pixels; + std::copy(pixels().begin(), pixels().end(), h5_pixels.begin()); + write_attribute(file_id, "num_voxels", h5_pixels); write_attribute(file_id, "voxel_width", vox); write_attribute(file_id, "lower_left", ll); // Create dataset for voxel data -- note that the dimensions are reversed // since we want the order in the file to be z, y, x hsize_t dims[3]; - dims[0] = pixels_[2]; - dims[1] = pixels_[1]; - dims[2] = pixels_[0]; + dims[0] = pixels()[2]; + dims[1] = pixels()[1]; + dims[2] = pixels()[0]; hid_t dspace, dset, memspace; voxel_init(file_id, &(dims[0]), &dspace, &dset, &memspace); @@ -971,11 +985,11 @@ void Plot::create_voxel() const pltbase.width_ = width_; pltbase.origin_ = origin_; pltbase.basis_ = PlotBasis::xy; - pltbase.pixels_ = pixels_; + pltbase.pixels() = pixels(); pltbase.slice_color_overlaps_ = color_overlaps_; ProgressBar pb; - for (int z = 0; z < pixels_[2]; z++) { + for (int z = 0; z < pixels()[2]; z++) { // update z coordinate pltbase.origin_.z = ll.z + z * vox[2]; @@ -993,7 +1007,7 @@ void Plot::create_voxel() const // update progress bar pb.set_value( - 100. * static_cast(z + 1) / static_cast((pixels_[2]))); + 100. * static_cast(z + 1) / static_cast((pixels()[2]))); } voxel_finalize(dspace, dset, memspace); @@ -1052,7 +1066,10 @@ RayTracePlot::RayTracePlot(pugi::xml_node node) : PlottableInterface(node) check_for_node(node, "field_of_view")) fatal_error("orthographic_width and field_of_view are mutually exclusive " "parameters."); +} +void RayTracePlot::update_view() +{ // Get centerline vector for camera-to-model. We create vectors around this // that form a pixel array, and then trace rays along that. auto up = up_ / up_.norm(); @@ -1079,6 +1096,7 @@ WireframeRayTracePlot::WireframeRayTracePlot(pugi::xml_node node) set_wireframe_thickness(node); set_wireframe_ids(node); set_wireframe_color(node); + update_view(); } void WireframeRayTracePlot::set_wireframe_color(pugi::xml_node plot_node) @@ -1182,8 +1200,8 @@ std::pair RayTracePlot::get_pixel_ray( // Compute field of view in radians constexpr double DEGREE_TO_RADIAN = M_PI / 180.0; double horiz_fov_radians = horizontal_field_of_view_ * DEGREE_TO_RADIAN; - double p0 = static_cast(pixels_[0]); - double p1 = static_cast(pixels_[1]); + double p0 = static_cast(pixels()[0]); + double p1 = static_cast(pixels()[1]); double vert_fov_radians = horiz_fov_radians * p1 / p0; // focal_plane_dist can be changed to alter the perspective distortion @@ -1219,10 +1237,10 @@ std::pair RayTracePlot::get_pixel_ray( return result; } -void WireframeRayTracePlot::create_output() const +ImageData WireframeRayTracePlot::create_image() const { - size_t width = pixels_[0]; - size_t height = pixels_[1]; + size_t width = pixels()[0]; + size_t height = pixels()[1]; ImageData data({width, height}, not_found_); // This array marks where the initial wireframe was drawn. We convolve it with @@ -1245,11 +1263,11 @@ void WireframeRayTracePlot::create_output() const std::vector>> this_line_segments( n_threads); for (int t = 0; t < n_threads; ++t) { - this_line_segments[t].resize(pixels_[0]); + this_line_segments[t].resize(pixels()[0]); } // The last thread writes to this, and the first thread reads from it. - std::vector> old_segments(pixels_[0]); + std::vector> old_segments(pixels()[0]); #pragma omp parallel { @@ -1257,7 +1275,7 @@ void WireframeRayTracePlot::create_output() const const int tid = thread_num(); int vert = tid; - for (int iter = 0; iter <= pixels_[1] / n_threads; iter++) { + for (int iter = 0; iter <= pixels()[1] / n_threads; iter++) { // Save bottom line of current work chunk to compare against later. This // used to be inside the below if block, but it causes a spurious line to @@ -1266,9 +1284,9 @@ void WireframeRayTracePlot::create_output() const if (tid == n_threads - 1) old_segments = this_line_segments[n_threads - 1]; - if (vert < pixels_[1]) { + if (vert < pixels()[1]) { - for (int horiz = 0; horiz < pixels_[0]; ++horiz) { + for (int horiz = 0; horiz < pixels()[0]; ++horiz) { // RayTracePlot implements camera ray generation std::pair ru = get_pixel_ray(horiz, vert); @@ -1330,7 +1348,7 @@ void WireframeRayTracePlot::create_output() const // Now that the horizontal line has finished rendering, we can fill in // wireframe entries that require comparison among all the threads. Hence // the omp barrier being used. It has to be OUTSIDE any if blocks! - if (vert < pixels_[1]) { + if (vert < pixels()[1]) { // Loop over horizontal pixels, checking intersection stack of upper // neighbor @@ -1340,7 +1358,7 @@ void WireframeRayTracePlot::create_output() const else top_cmp = &this_line_segments[tid - 1]; - for (int horiz = 0; horiz < pixels_[0]; ++horiz) { + for (int horiz = 0; horiz < pixels()[0]; ++horiz) { if (!trackstack_equivalent( this_line_segments[tid][horiz], (*top_cmp)[horiz])) { wireframe_initial(horiz, vert) = 1; @@ -1357,8 +1375,8 @@ void WireframeRayTracePlot::create_output() const } // end omp parallel // Now thicken the wireframe lines and apply them to our image - for (int vert = 0; vert < pixels_[1]; ++vert) { - for (int horiz = 0; horiz < pixels_[0]; ++horiz) { + for (int vert = 0; vert < pixels()[1]; ++vert) { + for (int horiz = 0; horiz < pixels()[0]; ++horiz) { if (wireframe_initial(horiz, vert)) { if (wireframe_thickness_ == 1) data(horiz, vert) = wireframe_color_; @@ -1369,19 +1387,21 @@ void WireframeRayTracePlot::create_output() const if (i * i + j * j < wireframe_thickness_ * wireframe_thickness_) { // Check if wireframe pixel is out of bounds - int w_i = std::max(std::min(horiz + i, pixels_[0] - 1), 0); - int w_j = std::max(std::min(vert + j, pixels_[1] - 1), 0); + int w_i = std::max(std::min(horiz + i, pixels()[0] - 1), 0); + int w_j = std::max(std::min(vert + j, pixels()[1] - 1), 0); data(w_i, w_j) = wireframe_color_; } } } } -#ifdef USE_LIBPNG - output_png(path_plot(), data); -#else - output_ppm(path_plot(), data); -#endif + return data; +} + +void WireframeRayTracePlot::create_output() const +{ + ImageData data = create_image(); + write_image(data); } void RayTracePlot::print_info() const @@ -1391,7 +1411,7 @@ void RayTracePlot::print_info() const fmt::print("Look at: {} {} {}\n", look_at_.x, look_at_.y, look_at_.z); fmt::print( "Horizontal field of view: {} degrees\n", horizontal_field_of_view_); - fmt::print("Pixels: {} {}\n", pixels_[0], pixels_[1]); + fmt::print("Pixels: {} {}\n", pixels()[0], pixels()[1]); } void WireframeRayTracePlot::print_info() const @@ -1473,8 +1493,8 @@ void RayTracePlot::set_pixels(pugi::xml_node node) if (pxls.size() != 2) fatal_error( fmt::format(" must be length 2 in projection plot {}", id())); - pixels_[0] = pxls[0]; - pixels_[1] = pxls[1]; + pixels()[0] = pxls[0]; + pixels()[1] = pxls[1]; } void RayTracePlot::set_camera_position(pugi::xml_node node) @@ -1521,6 +1541,7 @@ SolidRayTracePlot::SolidRayTracePlot(pugi::xml_node node) : RayTracePlot(node) set_opaque_ids(node); set_diffuse_fraction(node); set_light_position(node); + update_view(); } void SolidRayTracePlot::print_info() const @@ -1529,15 +1550,15 @@ void SolidRayTracePlot::print_info() const RayTracePlot::print_info(); } -void SolidRayTracePlot::create_output() const +ImageData SolidRayTracePlot::create_image() const { - size_t width = pixels_[0]; - size_t height = pixels_[1]; + size_t width = pixels()[0]; + size_t height = pixels()[1]; ImageData data({width, height}, not_found_); #pragma omp parallel for schedule(dynamic) collapse(2) - for (int horiz = 0; horiz < pixels_[0]; ++horiz) { - for (int vert = 0; vert < pixels_[1]; ++vert) { + for (int horiz = 0; horiz < pixels()[0]; ++horiz) { + for (int vert = 0; vert < pixels()[1]; ++vert) { // RayTracePlot implements camera ray generation std::pair ru = get_pixel_ray(horiz, vert); PhongRay ray(ru.first, ru.second, *this); @@ -1546,11 +1567,13 @@ void SolidRayTracePlot::create_output() const } } -#ifdef USE_LIBPNG - output_png(path_plot(), data); -#else - output_ppm(path_plot(), data); -#endif + return data; +} + +void SolidRayTracePlot::create_output() const +{ + ImageData data = create_image(); + write_image(data); } void SolidRayTracePlot::set_opaque_ids(pugi::xml_node node) From d0346e94acf403d58377cfe8b205419cd969a11d Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Sun, 8 Feb 2026 16:22:39 -0600 Subject: [PATCH 232/373] Install parallel h5py with no build isolation (#3782) --- src/finalize.cpp | 2 ++ tools/ci/gha-install.sh | 4 +++- 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/src/finalize.cpp b/src/finalize.cpp index ff5d79cb0..5ca9d5746 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -14,6 +14,7 @@ #include "openmc/material.h" #include "openmc/mesh.h" #include "openmc/message_passing.h" +#include "openmc/mgxs_interface.h" #include "openmc/nuclide.h" #include "openmc/photon.h" #include "openmc/plot.h" @@ -163,6 +164,7 @@ int openmc_finalize() data::energy_min = {0.0, 0.0, 0.0, 0.0}; data::temperature_min = 0.0; data::temperature_max = INFTY; + data::mg = {}; model::root_universe = -1; model::plotter_seed = 1; openmc::openmc_set_seed(DEFAULT_SEED); diff --git a/tools/ci/gha-install.sh b/tools/ci/gha-install.sh index 74c3947f1..cccac866c 100755 --- a/tools/ci/gha-install.sh +++ b/tools/ci/gha-install.sh @@ -39,7 +39,9 @@ if [[ $MPI == 'y' ]]; then export CC=mpicc export HDF5_MPI=ON export HDF5_DIR=/usr/lib/x86_64-linux-gnu/hdf5/mpich - pip install --no-binary=h5py h5py + # Install h5py without build isolation to pick up already installed mpi4py + pip install Cython pkgconfig + pip install --no-build-isolation --no-binary=h5py h5py fi # Build and install OpenMC executable From 4f4930b63395a6ea6b83a52bdd807e3939bbd59e Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Mon, 9 Feb 2026 16:54:59 -0600 Subject: [PATCH 233/373] Temperature feedback support in the random ray solver. (#3737) --- docs/source/usersguide/geometry.rst | 22 + docs/source/usersguide/random_ray.rst | 18 +- include/openmc/mgxs.h | 5 + .../openmc/random_ray/flat_source_domain.h | 9 +- include/openmc/random_ray/random_ray.h | 1 + include/openmc/random_ray/source_region.h | 13 +- openmc/examples.py | 117 +++- openmc/mgxs/library.py | 99 +++- openmc/mgxs_library.py | 69 +++ openmc/model/model.py | 529 +++++++++++++++--- src/mgxs_interface.cpp | 12 +- src/random_ray/flat_source_domain.cpp | 215 ++++--- src/random_ray/linear_source_domain.cpp | 19 +- src/random_ray/random_ray.cpp | 9 +- src/random_ray/random_ray_simulation.cpp | 4 - src/random_ray/source_region.cpp | 13 +- .../__init__.py | 0 .../infinite_medium/inputs_true.dat | 70 +++ .../infinite_medium/results_true.dat | 2 + .../material_wise/inputs_true.dat | 70 +++ .../material_wise/results_true.dat | 2 + .../stochastic_slab/inputs_true.dat | 70 +++ .../stochastic_slab/results_true.dat | 2 + .../test.py | 73 +++ .../random_ray_cell_density/test.py | 2 +- .../random_ray_cell_temperature/__init__.py | 0 .../inputs_true.dat | 118 ++++ .../results_true.dat | 171 ++++++ .../random_ray_cell_temperature/test.py | 36 ++ 29 files changed, 1515 insertions(+), 255 deletions(-) create mode 100644 tests/regression_tests/random_ray_auto_convert_temperature/__init__.py create mode 100644 tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_temperature/material_wise/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/results_true.dat create mode 100644 tests/regression_tests/random_ray_auto_convert_temperature/test.py create mode 100644 tests/regression_tests/random_ray_cell_temperature/__init__.py create mode 100644 tests/regression_tests/random_ray_cell_temperature/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_cell_temperature/results_true.dat create mode 100644 tests/regression_tests/random_ray_cell_temperature/test.py diff --git a/docs/source/usersguide/geometry.rst b/docs/source/usersguide/geometry.rst index 3224d5fff..8f83b9b08 100644 --- a/docs/source/usersguide/geometry.rst +++ b/docs/source/usersguide/geometry.rst @@ -248,6 +248,28 @@ The classes :class:`Halfspace`, :class:`Intersection`, :class:`Union`, and :class:`Complement` and all instances of :class:`openmc.Region` and can be assigned to the :attr:`Cell.region` attribute. +Cells also contain :attr:`Cell.temperature` and :attr:`Cell.density` +attributes which override the temperature and density of the fill. These can +be quite useful when temperatures and densities are spatially varying, as the +alternative would be to add a unique :class:`Material` for each permutation of +temperature, density, and composition. You can set the temperature (K) and +density (g/cc) of a cell like so:: + + fuel.temperature = 800.0 + fuel.density = 10.0 + +The real utility of cell temperatures and densities occurs when a cell is +replicated across the geometry, such as when a cell is the root geometric element +in a replicated :ref:`universe` or :ref:`lattice +`. In those cases, you can provide a list of temperatures +and densities to apply a temperature/density field to all of the distributed cells:: + + fuel.temperature = [800.0, 900.0, 800.0, 900.0] + fuel.density = [10.0, 9.0, 10.0, 9.0] + +In this example, the fuel cell is distributed four times in the geometry. Each +distributed instance then receives its own temperature and density. + .. _usersguide_universes: --------- diff --git a/docs/source/usersguide/random_ray.rst b/docs/source/usersguide/random_ray.rst index 64ef7de6d..0c9a04028 100644 --- a/docs/source/usersguide/random_ray.rst +++ b/docs/source/usersguide/random_ray.rst @@ -646,7 +646,9 @@ model to use these multigroup cross sections. An example is given below:: overwrite_mgxs_library=False, mgxs_path="mgxs.h5", correction=None, - source_energy=None + source_energy=None, + temperatures=None, + temperature_settings=None ) The most important parameter to set is the ``method`` parameter, which can be @@ -733,6 +735,20 @@ distribution for MGXS generation as:: source_energy = openmc.stats.delta_function(2.45e6) +The ``temperatures`` parameter can be provided if temperature-dependent +multi-group cross sections are desired for multi-physics simulations. An +individual cross section generation calculation is run for each temperature +provided, where the materials in the model are set to the temperature. The +temperature settings used during cross section generation can be specified with the +``temperature_settings`` parameter. If no ``temperature_settings`` are provided, +the settings contained in the model will be used. The valid keys and values in the +``temperature_settings`` dictionary are identical to +:attr:`openmc.Settings.temperature_settings`; more information can be found in +:class:`openmc.Settings` . This approach yields isothermal cross section interpolation +tables, which can be inaccurate for systems with large differences between temperatures +in each material (often the case in fission reactors). If a more sophisticated +temperature-dependence is required, we recommend generating cross sections manually. + Ultimately, the methods described above are all just approximations. Approximations in the generated MGXS data will fundamentally limit the potential accuracy of the random ray solver. However, the methods described above are all diff --git a/include/openmc/mgxs.h b/include/openmc/mgxs.h index 9b1602f29..43505f432 100644 --- a/include/openmc/mgxs.h +++ b/include/openmc/mgxs.h @@ -113,6 +113,11 @@ public: const vector& micros, const vector& atom_densities, int num_group, int num_delay); + //! \brief Get the number of temperature data points. + //! + //! @return The number of temperature data points for this MGXS + inline int n_temperature_points() { return kTs.size(); } + //! \brief Provides a cross section value given certain parameters //! //! @param xstype Type of cross section requested, according to the diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index 0d4086966..693093683 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -100,17 +100,18 @@ public: // in model::cells vector source_region_offsets_; - // 2D arrays stored in 1D representing values for all materials x energy - // groups + // 3D arrays stored in 1D representing values for all materials x temperature + // points x energy groups int n_materials_; + int ntemperature_; vector sigma_t_; vector nu_sigma_f_; vector sigma_f_; vector chi_; vector kappa_fission_; - // 3D arrays stored in 1D representing values for all materials x energy - // groups x energy groups + // 4D arrays stored in 1D representing values for all materials x temperature + // points x energy groups x energy groups vector sigma_s_; // The abstract container holding all source region-specific data diff --git a/include/openmc/random_ray/random_ray.h b/include/openmc/random_ray/random_ray.h index 40c67ef95..7fd68b83e 100644 --- a/include/openmc/random_ray/random_ray.h +++ b/include/openmc/random_ray/random_ray.h @@ -65,6 +65,7 @@ private: vector mesh_fractional_lengths_; int negroups_; + int ntemperature_; FlatSourceDomain* domain_ {nullptr}; // pointer to domain that has flat source // data needed for ray transport double distance_travelled_ {0}; diff --git a/include/openmc/random_ray/source_region.h b/include/openmc/random_ray/source_region.h index c20d46abe..65f2e6bc4 100644 --- a/include/openmc/random_ray/source_region.h +++ b/include/openmc/random_ray/source_region.h @@ -146,6 +146,7 @@ public: // Scalar fields int* material_; + int* temperature_idx_; double* density_mult_; int* is_small_; int* n_hits_; @@ -199,6 +200,9 @@ public: double& density_mult() { return *density_mult_; } const double density_mult() const { return *density_mult_; } + int& temperature_idx() { return *temperature_idx_; } + const int temperature_idx() const { return *temperature_idx_; } + int& is_small() { return *is_small_; } const int is_small() const { return *is_small_; } @@ -319,8 +323,9 @@ public: //--------------------------------------- // Scalar fields - - int material_ {0}; //!< Index in openmc::model::materials array + int material_ {0}; //!< Index in openmc::model::materials array + int temperature_idx_ { + 0}; //!< Index into the MGXS array representing temperature double density_mult_ {1.0}; //!< A density multiplier queried from the cell //!< corresponding to the source region. OpenMPMutex lock_; @@ -400,6 +405,9 @@ public: int& material(int64_t sr) { return material_[sr]; } const int material(int64_t sr) const { return material_[sr]; } + int& temperature_idx(int64_t sr) { return temperature_idx_[sr]; } + const int temperature_idx(int64_t sr) const { return temperature_idx_[sr]; } + double& density_mult(int64_t sr) { return density_mult_[sr]; } const double density_mult(int64_t sr) const { return density_mult_[sr]; } @@ -634,6 +642,7 @@ private: // SoA storage for scalar fields (one item per source region) vector material_; + vector temperature_idx_; vector density_mult_; vector is_small_; vector n_hits_; diff --git a/openmc/examples.py b/openmc/examples.py index 350a4d24d..f7f2bd48d 100644 --- a/openmc/examples.py +++ b/openmc/examples.py @@ -656,10 +656,19 @@ def slab_mg(num_regions=1, mat_names=None, mgxslib_name='2g.h5') -> openmc.Model return model -def _generate_c5g7_materials() -> openmc.Materials: +def _generate_c5g7_materials(second_temp = False) -> openmc.Materials: """Generate materials utilizing multi-group cross sections based on the the C5G7 Benchmark. + Parameters + ---------- + second_temp : bool, optional + Whether or not the cross sections should contain two temperature datapoints. + The first data point is the C5G7 cross sections, which corresponds to a temperature + of 294 K. The second data point is the C5G7 cross sections multiplied by 1/2, + which corresponds to a temperature of 394 K. This temperature dependence is + fictitious; it is used for testing temperature feedback in the random ray solver. + Returns ------- materials : openmc.Materials @@ -672,9 +681,45 @@ def _generate_c5g7_materials() -> openmc.Materials: assembly transport calculations without spatial homogenization" """ # Instantiate the energy group data + # MGXS for the UO2 pins. group_edges = [1e-5, 0.0635, 10.0, 1.0e2, 1.0e3, 0.5e6, 1.0e6, 20.0e6] groups = openmc.mgxs.EnergyGroups(group_edges) + uo2_total = np.array([0.1779492, 0.3298048, 0.4803882, 0.5543674, 0.3118013, 0.3951678, + 0.5644058]) + uo2_abs = np.array([8.0248e-03, 3.7174e-03, 2.6769e-02, 9.6236e-02, 3.0020e-02, + 1.1126e-01, 2.8278e-01]) + uo2_scatter_matrix = np.array( + [[[0.1275370, 0.0423780, 0.0000094, 0.0000000, 0.0000000, 0.0000000, 0.0000000], + [0.0000000, 0.3244560, 0.0016314, 0.0000000, 0.0000000, 0.0000000, 0.0000000], + [0.0000000, 0.0000000, 0.4509400, 0.0026792, 0.0000000, 0.0000000, 0.0000000], + [0.0000000, 0.0000000, 0.0000000, 0.4525650, 0.0055664, 0.0000000, 0.0000000], + [0.0000000, 0.0000000, 0.0000000, 0.0001253, 0.2714010, 0.0102550, 0.0000000], + [0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0012968, 0.2658020, 0.0168090], + [0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0085458, 0.2730800]]]) + uo2_scatter_matrix = np.rollaxis(uo2_scatter_matrix, 0, 3) + uo2_fission = np.array([7.21206e-03, 8.19301e-04, 6.45320e-03, 1.85648e-02, 1.78084e-02, + 8.30348e-02, 2.16004e-01]) + uo2_nu_fission = np.array([2.005998e-02, 2.027303e-03, 1.570599e-02, 4.518301e-02, + 4.334208e-02, 2.020901e-01, 5.257105e-01]) + uo2_chi = np.array([5.8791e-01, 4.1176e-01, 3.3906e-04, 1.1761e-07, 0.0000e+00, + 0.0000e+00, 0.0000e+00]) + + # MGXS for the H2O moderator. + h2o_total = np.array([0.15920605, 0.412969593, 0.59030986, 0.58435, 0.718, 1.2544497, + 2.650379]) + h2o_abs = np.array([6.0105e-04, 1.5793e-05, 3.3716e-04, 1.9406e-03, 5.7416e-03, + 1.5001e-02, 3.7239e-02]) + h2o_scatter_matrix = np.array( + [[[0.0444777, 0.1134000, 0.0007235, 0.0000037, 0.0000001, 0.0000000, 0.0000000], + [0.0000000, 0.2823340, 0.1299400, 0.0006234, 0.0000480, 0.0000074, 0.0000010], + [0.0000000, 0.0000000, 0.3452560, 0.2245700, 0.0169990, 0.0026443, 0.0005034], + [0.0000000, 0.0000000, 0.0000000, 0.0910284, 0.4155100, 0.0637320, 0.0121390], + [0.0000000, 0.0000000, 0.0000000, 0.0000714, 0.1391380, 0.5118200, 0.0612290], + [0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0022157, 0.6999130, 0.5373200], + [0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.1324400, 2.4807000]]]) + h2o_scatter_matrix = np.rollaxis(h2o_scatter_matrix, 0, 3) + # Instantiate the 7-group (C5G7) cross section data uo2_xsdata = openmc.XSdata('UO2', groups) uo2_xsdata.order = 0 @@ -707,29 +752,33 @@ def _generate_c5g7_materials() -> openmc.Materials: uo2_xsdata.set_nu_fission(nu_fission) uo2_xsdata.set_chi([5.8791e-01, 4.1176e-01, 3.3906e-04, 1.1761e-07, 0.0000e+00, 0.0000e+00, 0.0000e+00]) + uo2_xsdata.set_total(uo2_total, temperature=294.0) + uo2_xsdata.set_absorption(uo2_abs, temperature=294.0) + uo2_xsdata.set_scatter_matrix(uo2_scatter_matrix, temperature=294.0) + uo2_xsdata.set_fission(uo2_fission, temperature=294.0) + uo2_xsdata.set_nu_fission(uo2_nu_fission, temperature=294.0) + uo2_xsdata.set_chi(uo2_chi, temperature=294.0) h2o_xsdata = openmc.XSdata('LWTR', groups) h2o_xsdata.order = 0 - h2o_xsdata.set_total([0.15920605, 0.412969593, 0.59030986, 0.58435, - 0.718, 1.2544497, 2.650379]) - h2o_xsdata.set_absorption([6.0105e-04, 1.5793e-05, 3.3716e-04, - 1.9406e-03, 5.7416e-03, 1.5001e-02, - 3.7239e-02]) - scatter_matrix = np.array( - [[[0.0444777, 0.1134000, 0.0007235, 0.0000037, 0.0000001, 0.0000000, 0.0000000], - [0.0000000, 0.2823340, 0.1299400, 0.0006234, - 0.0000480, 0.0000074, 0.0000010], - [0.0000000, 0.0000000, 0.3452560, 0.2245700, - 0.0169990, 0.0026443, 0.0005034], - [0.0000000, 0.0000000, 0.0000000, 0.0910284, - 0.4155100, 0.0637320, 0.0121390], - [0.0000000, 0.0000000, 0.0000000, 0.0000714, - 0.1391380, 0.5118200, 0.0612290], - [0.0000000, 0.0000000, 0.0000000, 0.0000000, - 0.0022157, 0.6999130, 0.5373200], - [0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.1324400, 2.4807000]]]) - scatter_matrix = np.rollaxis(scatter_matrix, 0, 3) - h2o_xsdata.set_scatter_matrix(scatter_matrix) + h2o_xsdata.set_total(h2o_total, temperature=294.0) + h2o_xsdata.set_absorption(h2o_abs, temperature=294.0) + h2o_xsdata.set_scatter_matrix(h2o_scatter_matrix, temperature=294.0) + + # Add the second temperature data point if requested. + if second_temp: + uo2_xsdata.add_temperature(394.0) + uo2_xsdata.set_total(0.5 * uo2_total, temperature=394.0) + uo2_xsdata.set_absorption(0.5 * uo2_abs, temperature=394.0) + uo2_xsdata.set_scatter_matrix(0.5 * uo2_scatter_matrix, temperature=394.0) + uo2_xsdata.set_fission(0.5 * uo2_fission, temperature=394.0) + uo2_xsdata.set_nu_fission(0.5 * uo2_nu_fission, temperature=394.0) + uo2_xsdata.set_chi(uo2_chi, temperature=394.0) + + h2o_xsdata.add_temperature(394.0) + h2o_xsdata.set_total(0.5 * h2o_total, temperature=394.0) + h2o_xsdata.set_absorption(0.5 * h2o_abs, temperature=394.0) + h2o_xsdata.set_scatter_matrix(0.5 * h2o_scatter_matrix, temperature=394.0) mg_cross_sections = openmc.MGXSLibrary(groups) mg_cross_sections.add_xsdatas([uo2_xsdata, h2o_xsdata]) @@ -823,10 +872,19 @@ def _generate_subdivided_pin_cell(uo2, water) -> openmc.Universe: return pincell -def random_ray_pin_cell() -> openmc.Model: +def random_ray_pin_cell(second_temp = False) -> openmc.Model: """Create a PWR pin cell example using C5G7 cross section data. cross section data. + Parameters + ---------- + second_temp : bool, optional + Whether or not the cross sections should contain two temperature datapoints. + The first data point is the C5G7 cross sections, which corresponds to a temperature + of 294 K. The second data point is the C5G7 cross sections multiplied by 1/2, + which corresponds to a temperature of 3934 K. This temperature dependence is + fictitious; it is used for testing temperature feedback in the random ray solver. + Returns ------- model : openmc.Model @@ -837,7 +895,7 @@ def random_ray_pin_cell() -> openmc.Model: ########################################################################### # Create Materials for the problem - materials = _generate_c5g7_materials() + materials = _generate_c5g7_materials(second_temp) uo2 = materials[0] water = materials[1] @@ -897,13 +955,22 @@ def random_ray_pin_cell() -> openmc.Model: return model -def random_ray_lattice() -> openmc.Model: +def random_ray_lattice(second_temp = False) -> openmc.Model: """Create a 2x2 PWR pin cell asymmetrical lattice example. This model is a 2x2 reflective lattice of fuel pins with one of the lattice locations having just moderator instead of a fuel pin. It uses C5G7 cross section data. + Parameters + ---------- + second_temp : bool, optional + Whether or not the cross sections should contain two temperature datapoints. + The first data point is the C5G7 cross sections, which corresponds to a temperature + of 294 K. The second data point is the C5G7 cross sections multiplied by 1/2, + which corresponds to a temperature of 3934 K. This temperature dependence is + fictitious; it is used for testing temperature feedback in the random ray solver. + Returns ------- model : openmc.Model @@ -914,7 +981,7 @@ def random_ray_lattice() -> openmc.Model: ########################################################################### # Create Materials for the problem - materials = _generate_c5g7_materials() + materials = _generate_c5g7_materials(second_temp) uo2 = materials[0] water = materials[1] diff --git a/openmc/mgxs/library.py b/openmc/mgxs/library.py index b476de902..78ab3ca19 100644 --- a/openmc/mgxs/library.py +++ b/openmc/mgxs/library.py @@ -13,6 +13,7 @@ import openmc.checkvalue as cv from openmc.checkvalue import PathLike from ..tallies import ESTIMATOR_TYPES +ROOM_TEMPERATURE_KELVIN = 294.0 class Library: """A multi-energy-group and multi-delayed-group cross section library for @@ -954,7 +955,7 @@ class Library: return pickle.load(f) def get_xsdata(self, domain, xsdata_name, nuclide='total', xs_type='macro', - subdomain=None, apply_domain_chi=False): + subdomain=None, apply_domain_chi=False, temperature=ROOM_TEMPERATURE_KELVIN): """Generates an openmc.XSdata object describing a multi-group cross section dataset for writing to an openmc.MGXSLibrary object. @@ -990,6 +991,9 @@ class Library: downstream multigroup solvers that precompute a material-specific chi before the transport solve provides group-wise fluxes. Defaults to False. + temperature : float, optional + The temperature to set in the XSdata object. Defaults to 294 K + (room temperature). Returns ------- @@ -1036,6 +1040,7 @@ class Library: else: representation = 'isotropic' xsdata = openmc.XSdata(name, self.energy_groups, + temperatures=[temperature], representation=representation) xsdata.num_delayed_groups = self.num_delayed_groups if self.num_polar > 1 or self.num_azimuthal > 1: @@ -1053,45 +1058,61 @@ class Library: # Now get xs data itself if 'nu-transport' in self.mgxs_types and self.correction == 'P0': mymgxs = self.get_mgxs(domain, 'nu-transport') - xsdata.set_total_mgxs(mymgxs, xs_type=xs_type, nuclide=[nuclide], + xsdata.set_total_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, + nuclide=[nuclide], subdomain=subdomain) elif 'transport' in self.mgxs_types and self.correction == 'P0': mymgxs = self.get_mgxs(domain, 'transport') - xsdata.set_total_mgxs(mymgxs, xs_type=xs_type, nuclide=[nuclide], + xsdata.set_total_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, + nuclide=[nuclide], subdomain=subdomain) elif 'total' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'total') - xsdata.set_total_mgxs(mymgxs, xs_type=xs_type, nuclide=[nuclide], + xsdata.set_total_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, + nuclide=[nuclide], subdomain=subdomain) if 'absorption' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'absorption') - xsdata.set_absorption_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_absorption_mgxs(mymgxs, + temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) if 'fission' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'fission') - xsdata.set_fission_mgxs(mymgxs, xs_type=xs_type, - nuclide=[nuclide], subdomain=subdomain) + xsdata.set_fission_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, + nuclide=[nuclide], + subdomain=subdomain) if 'kappa-fission' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'kappa-fission') - xsdata.set_kappa_fission_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_kappa_fission_mgxs(mymgxs, + temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) if 'inverse-velocity' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'inverse-velocity') - xsdata.set_inverse_velocity_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_inverse_velocity_mgxs(mymgxs, + temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) if 'nu-fission matrix' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'nu-fission matrix') - xsdata.set_nu_fission_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_nu_fission_mgxs(mymgxs, + temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) @@ -1101,7 +1122,9 @@ class Library: nuc = "sum" else: nuc = nuclide - xsdata.set_chi_mgxs(mymgxs, xs_type=xs_type, nuclide=[nuc], + xsdata.set_chi_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, + nuclide=[nuc], subdomain=subdomain) if 'chi-prompt' in self.mgxs_types: @@ -1110,8 +1133,10 @@ class Library: nuc = "sum" else: nuc = nuclide - xsdata.set_chi_prompt_mgxs(mymgxs, xs_type=xs_type, - nuclide=[nuc], subdomain=subdomain) + xsdata.set_chi_prompt_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, + nuclide=[nuc], + subdomain=subdomain) if 'chi-delayed' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'chi-delayed') @@ -1119,53 +1144,61 @@ class Library: nuc = "sum" else: nuc = nuclide - xsdata.set_chi_delayed_mgxs(mymgxs, xs_type=xs_type, - nuclide=[nuc], subdomain=subdomain) + xsdata.set_chi_delayed_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, + nuclide=[nuc], + subdomain=subdomain) if 'nu-fission' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'nu-fission') - xsdata.set_nu_fission_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_nu_fission_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) if 'prompt-nu-fission' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'prompt-nu-fission') - xsdata.set_prompt_nu_fission_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_prompt_nu_fission_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) if 'prompt-nu-fission matrix' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'prompt-nu-fission matrix') - xsdata.set_prompt_nu_fission_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_prompt_nu_fission_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) if 'delayed-nu-fission' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'delayed-nu-fission') - xsdata.set_delayed_nu_fission_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_delayed_nu_fission_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) if 'delayed-nu-fission matrix' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'delayed-nu-fission matrix') - xsdata.set_delayed_nu_fission_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_delayed_nu_fission_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) if 'beta' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'beta') - xsdata.set_beta_mgxs(mymgxs, xs_type=xs_type, nuclide=[nuclide], - subdomain=subdomain) + xsdata.set_beta_mgxs(mymgxs, temperature=temperature, xs_type=xs_type, + nuclide=[nuclide], subdomain=subdomain) if 'decay-rate' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'decay-rate') - xsdata.set_decay_rate_mgxs(mymgxs, xs_type=xs_type, nuclide=[nuclide], - subdomain=subdomain) + xsdata.set_decay_rate_mgxs(mymgxs, temperature=temperature, xs_type=xs_type, + nuclide=[nuclide], subdomain=subdomain) # If multiplicity matrix is available, prefer that if 'multiplicity matrix' in self.mgxs_types: mymgxs = self.get_mgxs(domain, 'multiplicity matrix') - xsdata.set_multiplicity_matrix_mgxs(mymgxs, xs_type=xs_type, + xsdata.set_multiplicity_matrix_mgxs(mymgxs, temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) using_multiplicity = True @@ -1176,6 +1209,7 @@ class Library: scatt_mgxs = self.get_mgxs(domain, 'scatter matrix') nuscatt_mgxs = self.get_mgxs(domain, 'nu-scatter matrix') xsdata.set_multiplicity_matrix_mgxs(nuscatt_mgxs, scatt_mgxs, + temperature=temperature, xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) @@ -1188,6 +1222,7 @@ class Library: nuscatt_mgxs = \ self.get_mgxs(domain, 'consistent nu-scatter matrix') xsdata.set_multiplicity_matrix_mgxs(nuscatt_mgxs, scatt_mgxs, + temperature=temperature, xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) @@ -1202,7 +1237,8 @@ class Library: else: nuscatt_mgxs = \ self.get_mgxs(domain, 'consistent nu-scatter matrix') - xsdata.set_scatter_matrix_mgxs(nuscatt_mgxs, xs_type=xs_type, + xsdata.set_scatter_matrix_mgxs(nuscatt_mgxs, temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) else: @@ -1213,7 +1249,8 @@ class Library: else: nuscatt_mgxs = \ self.get_mgxs(domain, 'consistent nu-scatter matrix') - xsdata.set_scatter_matrix_mgxs(nuscatt_mgxs, xs_type=xs_type, + xsdata.set_scatter_matrix_mgxs(nuscatt_mgxs, temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) @@ -1253,14 +1290,15 @@ class Library: 'are ignored since multiplicity or nu-scatter matrices '\ 'were not tallied for ' + xsdata_name warn(msg, RuntimeWarning) - xsdata.set_scatter_matrix_mgxs(scatt_mgxs, xs_type=xs_type, + xsdata.set_scatter_matrix_mgxs(scatt_mgxs, temperature=temperature, + xs_type=xs_type, nuclide=[nuclide], subdomain=subdomain) return xsdata def create_mg_library(self, xs_type='macro', xsdata_names=None, - apply_domain_chi=False): + apply_domain_chi=False, temperature=ROOM_TEMPERATURE_KELVIN): """Creates an openmc.MGXSLibrary object to contain the MGXS data for the Multi-Group mode of OpenMC. @@ -1286,6 +1324,9 @@ class Library: downstream multigroup solvers that precompute a material-specific chi before the transport solve provides group-wise fluxes. Defaults to False. + temperature : float, optional + The temperature to set in the MGXSLibrary object. Defaults to 294 K + (room temperature). Returns ------- diff --git a/openmc/mgxs_library.py b/openmc/mgxs_library.py index c1a15998e..ab9b58b7a 100644 --- a/openmc/mgxs_library.py +++ b/openmc/mgxs_library.py @@ -515,6 +515,75 @@ class XSdata: if np.sum(array) > 0: self._fissionable = True + def add_temperature_data(self, other): + """This method adds temperature-dependent cross section + values from another XSdata object to this XSdata object. + Note: if a temperature datapoint from 'other' already exists in this + object, it will be overridden. + + Parameters + ---------- + other: openmc.XSdata + The other XSdata object to fetch data from + """ + + # Sanity check to make sure they have the same name, energy group structure, + # and delayed group structure + check_value('name', other.name, self.name) + check_value('energy_groups', other.energy_groups, [self.energy_groups]) + check_value('delayed_groups', other.num_delayed_groups, [self.num_delayed_groups]) + + # Add the temperature data. + for temp in other.temperatures: + if temp not in self.temperatures: + self.add_temperature(temp) + + if np.all(other.absorption[other._temperature_index(temp)] != None): + self.set_absorption(other.absorption[other._temperature_index(temp)], temp) + + if np.all(other.beta[other._temperature_index(temp)] != None): + self.set_beta(other.beta[other._temperature_index(temp)], temp) + + if np.all(other.chi[other._temperature_index(temp)] != None): + self.set_chi(other.chi[other._temperature_index(temp)], temp) + + if np.all(other.chi_delayed[other._temperature_index(temp)] != None): + self.set_chi_delayed(other.chi_delayed[other._temperature_index(temp)], temp) + + if np.all(other.chi_prompt[other._temperature_index(temp)] != None): + self.set_chi_prompt(other.chi_prompt[other._temperature_index(temp)], temp) + + if np.all(other.decay_rate[other._temperature_index(temp)] != None): + self.set_decay_rate(other.decay_rate[other._temperature_index(temp)], temp) + + if np.all(other.delayed_nu_fission[other._temperature_index(temp)] != None): + self.set_delayed_nu_fission(other.delayed_nu_fission[other._temperature_index(temp)], temp) + + if np.all(other.fission[other._temperature_index(temp)] != None): + self.set_fission(other.fission[other._temperature_index(temp)], temp) + + if np.all(other.inverse_velocity[other._temperature_index(temp)] != None): + self.set_inverse_velocity(other.inverse_velocity[other._temperature_index(temp)], temp) + + if np.all(other.kappa_fission[other._temperature_index(temp)] != None): + self.set_kappa_fission(other.kappa_fission[other._temperature_index(temp)], temp) + + if np.all(other.multiplicity_matrix[other._temperature_index(temp)] != None): + self.set_multiplicity_matrix(other.multiplicity_matrix[other._temperature_index(temp)], temp) + + if np.all(other.nu_fission[other._temperature_index(temp)] != None): + self.set_nu_fission(other.nu_fission[other._temperature_index(temp)], temp) + + if np.all(other.prompt_nu_fission[other._temperature_index(temp)] != None): + self.set_prompt_nu_fission(other.prompt_nu_fission[other._temperature_index(temp)], temp) + + if np.all(other.scatter_matrix[other._temperature_index(temp)] != None): + self.set_scatter_matrix(other.scatter_matrix[other._temperature_index(temp)], temp) + + if np.all(other.fission[other._temperature_index(temp)] != None): + self.set_total(other.total[other._temperature_index(temp)], temp) + + def set_total(self, total, temperature=ROOM_TEMPERATURE_KELVIN): """This method sets the cross section for this XSdata object at the provided temperature. diff --git a/openmc/model/model.py b/openmc/model/model.py index 67da2f73a..82fe87ca5 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1695,8 +1695,8 @@ class Model: self.geometry.get_all_materials().values() ) + @staticmethod def _auto_generate_mgxs_lib( - self, model: openmc.model.model, groups: openmc.mgxs.EnergyGroups, correction: str | none, @@ -1861,6 +1861,85 @@ class Model: return sources + @staticmethod + def _isothermal_infinite_media_mgxs( + material: openmc.Material, + groups: openmc.mgxs.EnergyGroups, + nparticles: int, + correction: str | None, + directory: PathLike, + source: openmc.IndependentSource, + temperature_settings: dict, + temperature: float | None = None, + ) -> openmc.XSdata: + """Generate a single MGXS set for one material, where the geometry is an + infinite medium composed of that material at an isothermal temperature value. + + Parameters + ---------- + material : openmc.Material + The material to generate MGXS for + groups : openmc.mgxs.EnergyGroups + Energy group structure for the MGXS. + nparticles : int + Number of particles to simulate per batch when generating MGXS. + correction : str + Transport correction to apply to the MGXS. Options are None and + "P0". + directory : str + Directory to run the simulation in, so as to contain XML files. + source : openmc.IndependentSource + Source to use when generating MGXS. + temperature_settings : dict + A dictionary of temperature settings to use when generating MGXS. + Valid entries for temperature_settings are the same as the valid + entries in openmc.Settings.temperature_settings. + temperature : float, optional + The isothermal temperature value to apply to the material. If not specified, + defaults to the temperature in the material. + + Returns + ------- + data : openmc.XSdata + The material MGXS for the given temperature isotherm. + """ + model = openmc.Model() + + # Set materials on the model + model.materials = [material] + if temperature != None: + model.materials[-1].temperature = temperature + + # Settings + model.settings.batches = 100 + model.settings.particles = nparticles + + model.settings.source = source + + model.settings.run_mode = 'fixed source' + model.settings.create_fission_neutrons = False + + model.settings.output = {'summary': True, 'tallies': False} + model.settings.temperature = temperature_settings + + # Geometry + box = openmc.model.RectangularPrism( + 100000.0, 100000.0, boundary_type='reflective') + name = material.name + infinite_cell = openmc.Cell(name=name, fill=model.materials[-1], region=-box) + infinite_universe = openmc.Universe(name=name, cells=[infinite_cell]) + model.geometry.root_universe = infinite_universe + + # Generate MGXS + mgxs_lib = Model._auto_generate_mgxs_lib( + model, groups, correction, directory) + + if temperature != None: + return mgxs_lib.get_xsdata(domain=material, xsdata_name=name, + temperature=temperature) + else: + return mgxs_lib.get_xsdata(domain=material, xsdata_name=name) + def _generate_infinite_medium_mgxs( self, groups: openmc.mgxs.EnergyGroups, @@ -1869,13 +1948,17 @@ class Model: correction: str | None, directory: PathLike, source_energy: openmc.stats.Univariate | None = None, - ): + temperatures: Sequence[float] | None = None, + temperature_settings: dict | None = None, + ) -> None: """Generate a MGXS library by running multiple OpenMC simulations, each representing an infinite medium simulation of a single isolated material. A discrete source is used to sample particles, with an equal strength spread across each of the energy groups. This is a highly naive method that ignores all spatial self shielding effects and all resonance - shielding effects between materials. + shielding effects between materials. If temperature data points are provided, + isothermal cross sections are generated at each temperature point for + each material to build a temperature interpolation table. Note that in all cases, a discrete source that is uniform over all energy groups is created (strength = 0.01) to ensure that total cross @@ -1907,50 +1990,78 @@ class Model: source_energy : openmc.stats.Univariate, optional Energy distribution to use when generating MGXS data, replacing any existing sources in the model. + temperatures : Sequence[float], optional + A list of temperatures to generate MGXS at. Each infinite material region + is isothermal at a given temperature data point for cross + section generation. + temperature_settings : dict, optional + A dictionary of temperature settings to use when generating MGXS. + Valid entries for temperature_settings are the same as the valid + entries in openmc.Settings.temperature_settings. """ - mgxs_sets = [] - for material in self.materials: - model = openmc.Model() - # Set materials on the model - model.materials = [material] + src = self._create_mgxs_sources( + groups, + spatial_dist=openmc.stats.Point(), + source_energy=source_energy + ) - # Settings - model.settings.batches = 100 - model.settings.particles = nparticles + temp_settings = {} + if temperature_settings == None: + temp_settings = self.settings.temperature + else: + temp_settings = temperature_settings - model.settings.source = self._create_mgxs_sources( - groups, - spatial_dist=openmc.stats.Point(), - source_energy=source_energy - ) + if temperatures == None: + mgxs_sets = [] + for material in self.materials: + xs_data = Model._isothermal_infinite_media_mgxs( + material, + groups, + nparticles, + correction, + directory, + src, + temp_settings + ) + mgxs_sets.append(xs_data) - model.settings.run_mode = 'fixed source' - model.settings.create_fission_neutrons = False + # Write the file to disk. + mgxs_file = openmc.MGXSLibrary(energy_groups=groups) + for mgxs_set in mgxs_sets: + mgxs_file.add_xsdata(mgxs_set) + mgxs_file.export_to_hdf5(mgxs_path) + else: + # Build a series of XSData objects, one for each isothermal temperature value. + raw_mgxs_sets = {} + for temperature in temperatures: + raw_mgxs_sets[temperature] = [] + for material in self.materials: + xs_data = Model._isothermal_infinite_media_mgxs( + material, + groups, + nparticles, + correction, + directory, + src, + temp_settings, + temperature + ) + raw_mgxs_sets[temperature].append(xs_data) - model.settings.output = {'summary': True, 'tallies': False} + # Unpack the isothermal XSData objects and build a single XSData object per material. + mgxs_sets = [] + for m in range(len(self.materials)): + mgxs_sets.append(openmc.XSdata(self.materials[m].name, groups)) + mgxs_sets[-1].order = 0 + for temperature in temperatures: + mgxs_sets[-1].add_temperature_data(raw_mgxs_sets[temperature][m]) - # Geometry - box = openmc.model.RectangularPrism( - 100000.0, 100000.0, boundary_type='reflective') - name = material.name - infinite_cell = openmc.Cell(name=name, fill=material, region=-box) - infinite_universe = openmc.Universe(name=name, cells=[infinite_cell]) - model.geometry.root_universe = infinite_universe - - # Add MGXS Tallies - mgxs_lib = self._auto_generate_mgxs_lib( - model, groups, correction, directory) - - # Create a MGXS File which can then be written to disk - mgxs_set = mgxs_lib.get_xsdata(domain=material, xsdata_name=name) - mgxs_sets.append(mgxs_set) - - # Write the file to disk - mgxs_file = openmc.MGXSLibrary(energy_groups=groups) - for mgxs_set in mgxs_sets: - mgxs_file.add_xsdata(mgxs_set) - mgxs_file.export_to_hdf5(mgxs_path) + # Write the file to disk. + mgxs_file = openmc.MGXSLibrary(energy_groups=groups) + for mgxs_set in mgxs_sets: + mgxs_file.add_xsdata(mgxs_set) + mgxs_file.export_to_hdf5(mgxs_path) @staticmethod def _create_stochastic_slab_geometry( @@ -2026,6 +2137,89 @@ class Model: return geometry, box + @staticmethod + def _isothermal_stochastic_slab_mgxs( + stoch_geom: openmc.Geometry, + groups: openmc.mgxs.EnergyGroups, + nparticles: int, + correction: str | None, + directory: PathLike, + source: openmc.IndependentSource, + temperature_settings: dict, + temperature: float | None = None, + ) -> dict[str, openmc.XSdata]: + """Generate MGXS assuming a stochastic "sandwich" of materials in a layered + slab geometry. If a temperature is specified, all materials in the slab have + their temperatures set to be isothermal at this temperature. + + Parameters + ---------- + stoch_geom : openmc.Geometry + The stochastic slab geometry. + groups : openmc.mgxs.EnergyGroups + Energy group structure for the MGXS. + nparticles : int + Number of particles to simulate per batch when generating MGXS. + correction : str + Transport correction to apply to the MGXS. Options are None and + "P0". + directory : str + Directory to run the simulation in, so as to contain XML files. + source : openmc.IndependentSource + Source to use when generating MGXS. + temperature_settings : dict + A dictionary of temperature settings to use when generating MGXS. + Valid entries for temperature_settings are the same as the valid + entries in openmc.Settings.temperature_settings. + temperature : float, optional + The isothermal temperature value to apply to the materials in the + slab. If not specified, defaults to the temperature in the materials. + + Returns + ------- + data : dict[str, openmc.XSdata] + A dictionary where the key is the name of the material and the value is the isothermal MGXS. + """ + + model = openmc.Model() + model.geometry = stoch_geom + + if temperature != None: + for material in model.geometry.get_all_materials().values(): + material.temperature = temperature + + # Settings + model.settings.batches = 200 + model.settings.inactive = 100 + model.settings.particles = nparticles + model.settings.output = {'summary': True, 'tallies': False} + model.settings.temperature = temperature_settings + + # Define the sources + model.settings.source = source + + model.settings.run_mode = 'fixed source' + model.settings.create_fission_neutrons = False + + model.settings.output = {'summary': True, 'tallies': False} + + # Generate MGXS + mgxs_lib = Model._auto_generate_mgxs_lib( + model, groups, correction, directory) + + # Fetch all of the isothermal results. + if temperature != None: + return { + mat.name : mgxs_lib.get_xsdata(domain=mat, xsdata_name=mat.name, + temperature=temperature) + for mat in mgxs_lib.domains + } + else: + return { + mat.name : mgxs_lib.get_xsdata(domain=mat, xsdata_name=mat.name) + for mat in mgxs_lib.domains + } + def _generate_stochastic_slab_mgxs( self, groups: openmc.mgxs.EnergyGroups, @@ -2034,6 +2228,8 @@ class Model: correction: str | None, directory: PathLike, source_energy: openmc.stats.Univariate | None = None, + temperatures: Sequence[float] | None = None, + temperature_settings: dict | None = None, ) -> None: """Generate MGXS assuming a stochastic "sandwich" of materials in a layered slab geometry. While geometry-specific spatial shielding effects are not @@ -2043,7 +2239,9 @@ class Model: will generate cross sections for all materials in the problem regardless of type. If this is a fixed source problem, a discrete source is used to sample particles, with an equal strength spread across each of the - energy groups. + energy groups. If temperature data points are provided, + isothermal cross sections are generated at each temperature point for + the stochastic slab to build a temperature interpolation table. Parameters ---------- @@ -2075,41 +2273,152 @@ class Model: no sources are defined on the model and the run mode is 'eigenvalue', then a default Watt spectrum source (strength = 0.99) is added. + temperatures : Sequence[float], optional + A list of temperatures to generate MGXS at. Each infinite material region + is isothermal at a given temperature data point for cross + section generation. + temperature_settings : dict, optional + A dictionary of temperature settings to use when generating MGXS. + Valid entries for temperature_settings are the same as the valid + entries in openmc.Settings.temperature_settings. """ - model = openmc.Model() - model.materials = self.materials + + # Stochastic slab geometry + geo, spatial_distribution = Model._create_stochastic_slab_geometry( + self.materials) + + src = self._create_mgxs_sources( + groups, + spatial_dist=spatial_distribution, + source_energy=source_energy + ) + + temp_settings = {} + if temperature_settings == None: + temp_settings = self.settings.temperature + else: + temp_settings = temperature_settings + + if temperatures == None: + mgxs_sets = Model._isothermal_stochastic_slab_mgxs( + geo, + groups, + nparticles, + correction, + directory, + src, + temp_settings + ).values() + + # Write the file to disk. + mgxs_file = openmc.MGXSLibrary(energy_groups=groups) + for mgxs_set in mgxs_sets: + mgxs_file.add_xsdata(mgxs_set) + mgxs_file.export_to_hdf5(mgxs_path) + else: + # Build a series of XSData objects, one for each isothermal temperature value. + raw_mgxs_sets = {} + for temperature in temperatures: + raw_mgxs_sets[temperature] = Model._isothermal_stochastic_slab_mgxs( + geo, + groups, + nparticles, + correction, + directory, + src, + temp_settings, + temperature + ) + + # Unpack the isothermal XSData objects and build a single XSData object per material. + mgxs_sets = [] + for mat in self.materials: + mgxs_sets.append(openmc.XSdata(mat.name, groups)) + mgxs_sets[-1].order = 0 + for temperature in temperatures: + mgxs_sets[-1].add_temperature_data(raw_mgxs_sets[temperature][mat.name]) + + # Write the file to disk. + mgxs_file = openmc.MGXSLibrary(energy_groups=groups) + for mgxs_set in mgxs_sets: + mgxs_file.add_xsdata(mgxs_set) + mgxs_file.export_to_hdf5(mgxs_path) + + @staticmethod + def _isothermal_materialwise_mgxs( + input_model: openmc.Model, + groups: openmc.mgxs.EnergyGroups, + nparticles: int, + correction: str | None, + directory: PathLike, + temperature_settings: dict, + temperature: float | None = None, + ) -> dict[str, openmc.XSdata]: + """Generate a material-wise MGXS library for the model by running the + original continuous energy OpenMC simulation. If a temperature is + specified, each material in the input model is set to that temperature. + Otherwise, the original material temperatures are used. If temperature + data points are provided, isothermal cross sections are generated at + each temperature point for the whole model to build a temperature + interpolation table. + + Parameters + ---------- + input_model : openmc.Model + The model to use when computing material-wise MGXS. + groups : openmc.mgxs.EnergyGroups + Energy group structure for the MGXS. + nparticles : int + Number of particles to simulate per batch when generating MGXS. + correction : str + Transport correction to apply to the MGXS. Options are None and + "P0". + directory : str + Directory to run the simulation in, so as to contain XML files. + temperature_settings : dict + A dictionary of temperature settings to use when generating MGXS. + Valid entries for temperature_settings are the same as the valid + entries in openmc.Settings.temperature_settings. + temperature : float, optional + The isothermal temperature value to apply to the materials in the + input model. If not specified, defaults to the temperatures in the + materials. + + Returns + ------- + data : dict[str, openmc.XSdata] + A dictionary where the key is the name of the material and the value is the isothermal MGXS. + """ + model = copy.deepcopy(input_model) + model.tallies = openmc.Tallies() + + if temperature != None: + for material in model.geometry.get_all_materials().values(): + material.temperature = temperature # Settings model.settings.batches = 200 model.settings.inactive = 100 model.settings.particles = nparticles model.settings.output = {'summary': True, 'tallies': False} + model.settings.temperature = temperature_settings - # Stochastic slab geometry - model.geometry, spatial_distribution = Model._create_stochastic_slab_geometry( - model.materials) - - # Define the sources - model.settings.source = self._create_mgxs_sources( - groups, - spatial_dist=spatial_distribution, - source_energy=source_energy - ) - - model.settings.run_mode = 'fixed source' - model.settings.create_fission_neutrons = False - - model.settings.output = {'summary': True, 'tallies': False} - - # Add MGXS Tallies - mgxs_lib = self._auto_generate_mgxs_lib( + # Generate MGXS + mgxs_lib = Model._auto_generate_mgxs_lib( model, groups, correction, directory) - names = [mat.name for mat in mgxs_lib.domains] - - # Create a MGXS File which can then be written to disk - mgxs_file = mgxs_lib.create_mg_library(xs_type='macro', xsdata_names=names) - mgxs_file.export_to_hdf5(mgxs_path) + # Fetch all of the isothermal results. + if temperature != None: + return { + mat.name : mgxs_lib.get_xsdata(domain=mat, xsdata_name=mat.name, + temperature=temperature) + for mat in mgxs_lib.domains + } + else: + return { + mat.name : mgxs_lib.get_xsdata(domain=mat, xsdata_name=mat.name) + for mat in mgxs_lib.domains + } def _generate_material_wise_mgxs( self, @@ -2118,6 +2427,8 @@ class Model: mgxs_path: PathLike, correction: str | None, directory: PathLike, + temperatures: Sequence[float] | None = None, + temperature_settings: dict | None = None, ) -> None: """Generate a material-wise MGXS library for the model by running the original continuous energy OpenMC simulation of the full material @@ -2142,26 +2453,63 @@ class Model: "P0". directory : PathLike Directory to run the simulation in, so as to contain XML files. + temperatures : Sequence[float], optional + A list of temperatures to generate MGXS at. Each infinite material region + is isothermal at a given temperature data point for cross + section generation. + temperature_settings : dict, optional + A dictionary of temperature settings to use when generating MGXS. + Valid entries for temperature_settings are the same as the valid + entries in openmc.Settings.temperature_settings. """ - model = copy.deepcopy(self) - model.tallies = openmc.Tallies() + temp_settings = {} + if temperature_settings == None: + temp_settings = self.settings.temperature + else: + temp_settings = temperature_settings - # Settings - model.settings.batches = 200 - model.settings.inactive = 100 - model.settings.particles = nparticles - model.settings.output = {'summary': True, 'tallies': False} + if temperatures == None: + mgxs_sets = Model._isothermal_materialwise_mgxs( + self, + groups, + nparticles, + correction, + directory, + temp_settings + ).values() - # Add MGXS Tallies - mgxs_lib = self._auto_generate_mgxs_lib( - model, groups, correction, directory) + # Write the file to disk. + mgxs_file = openmc.MGXSLibrary(energy_groups=groups) + for mgxs_set in mgxs_sets: + mgxs_file.add_xsdata(mgxs_set) + mgxs_file.export_to_hdf5(mgxs_path) + else: + # Build a series of XSData objects, one for each isothermal temperature value. + raw_mgxs_sets = {} + for temperature in temperatures: + raw_mgxs_sets[temperature] = Model._isothermal_materialwise_mgxs( + self, + groups, + nparticles, + correction, + directory, + temp_settings, + temperature + ) - names = [mat.name for mat in mgxs_lib.domains] + # Unpack the isothermal XSData objects and build a single XSData object per material. + mgxs_sets = [] + for mat in self.materials: + mgxs_sets.append(openmc.XSdata(mat.name, groups)) + mgxs_sets[-1].order = 0 + for temperature in temperatures: + mgxs_sets[-1].add_temperature_data(raw_mgxs_sets[temperature][mat.name]) - # Create a MGXS File which can then be written to disk - mgxs_file = mgxs_lib.create_mg_library( - xs_type='macro', xsdata_names=names) - mgxs_file.export_to_hdf5(mgxs_path) + # Write the file to disk. + mgxs_file = openmc.MGXSLibrary(energy_groups=groups) + for mgxs_set in mgxs_sets: + mgxs_file.add_xsdata(mgxs_set) + mgxs_file.export_to_hdf5(mgxs_path) def convert_to_multigroup( self, @@ -2172,6 +2520,8 @@ class Model: mgxs_path: PathLike = "mgxs.h5", correction: str | None = None, source_energy: openmc.stats.Univariate | None = None, + temperatures: Sequence[float] | None = None, + temperature_settings: dict | None = None, ): """Convert all materials from continuous energy to multigroup. @@ -2212,6 +2562,14 @@ class Model: 'eigenvalue', then a default Watt spectrum source (strength = 0.99) is added. Note that this argument is only used when using the "stochastic_slab" or "infinite_medium" MGXS generation methods. + temperatures : Sequence[float], optional + A list of temperatures to generate MGXS at. Each infinite material region + is isothermal at a given temperature data point for cross + section generation. + temperature_settings : dict, optional + A dictionary of temperature settings to use when generating MGXS. + Valid entries for temperature_settings are the same as the valid + entries in openmc.Settings.temperature_settings. """ if isinstance(groups, str): groups = openmc.mgxs.EnergyGroups(groups) @@ -2241,13 +2599,16 @@ class Model: if not Path(mgxs_path).is_file() or overwrite_mgxs_library: if method == "infinite_medium": self._generate_infinite_medium_mgxs( - groups, nparticles, mgxs_path, correction, tmpdir, source_energy) + groups, nparticles, mgxs_path, correction, tmpdir, source_energy, + temperatures, temperature_settings) elif method == "material_wise": self._generate_material_wise_mgxs( - groups, nparticles, mgxs_path, correction, tmpdir) + groups, nparticles, mgxs_path, correction, tmpdir, + temperatures, temperature_settings) elif method == "stochastic_slab": self._generate_stochastic_slab_mgxs( - groups, nparticles, mgxs_path, correction, tmpdir, source_energy) + groups, nparticles, mgxs_path, correction, tmpdir, source_energy, + temperatures, temperature_settings) else: raise ValueError( f'MGXS generation method "{method}" not recognized') diff --git a/src/mgxs_interface.cpp b/src/mgxs_interface.cpp index 34f87d179..08c64413a 100644 --- a/src/mgxs_interface.cpp +++ b/src/mgxs_interface.cpp @@ -169,13 +169,13 @@ vector> MgxsInterface::get_mat_kTs() continue; // Get temperature of cell (rounding to nearest integer) - double sqrtkT = - cell->sqrtkT_.size() == 1 ? cell->sqrtkT_[j] : cell->sqrtkT_[0]; - double kT = sqrtkT * sqrtkT; + for (int k = 0; k < cell->sqrtkT_.size(); ++k) { + double kT = cell->sqrtkT_[k] * cell->sqrtkT_[k]; - // Add temperature if it hasn't already been added - if (!contains(kTs[i_material], kT)) { - kTs[i_material].push_back(kT); + // Add temperature if it hasn't already been added + if (!contains(kTs[i_material], kT)) { + kTs[i_material].push_back(kT); + } } } } diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 32b334933..13a1b0163 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -109,11 +109,13 @@ void FlatSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) // Add scattering + fission source int material = srh.material(); + int temp = srh.temperature_idx(); double density_mult = srh.density_mult(); if (material != MATERIAL_VOID) { double inverse_k_eff = 1.0 / k_eff_; - int material_offset = material * negroups_; - int scatter_offset = material * negroups_ * negroups_; + const int material_offset = (material * ntemperature_ + temp) * negroups_; + const int scatter_offset = + (material * ntemperature_ + temp) * negroups_ * negroups_; for (int g_out = 0; g_out < negroups_; g_out++) { double sigma_t = sigma_t_[material_offset + g_out] * density_mult; double scatter_source = 0.0; @@ -193,6 +195,7 @@ void FlatSourceDomain::set_flux_to_flux_plus_source( int64_t sr, double volume, int g) { int material = source_regions_.material(sr); + int temp = source_regions_.temperature_idx(sr); if (material == MATERIAL_VOID) { source_regions_.scalar_flux_new(sr, g) /= volume; if (settings::run_mode == RunMode::FIXED_SOURCE) { @@ -201,8 +204,9 @@ void FlatSourceDomain::set_flux_to_flux_plus_source( source_regions_.volume_sq(sr); } } else { - double sigma_t = sigma_t_[source_regions_.material(sr) * negroups_ + g] * - source_regions_.density_mult(sr); + double sigma_t = + sigma_t_[(material * ntemperature_ + temp) * negroups_ + g] * + source_regions_.density_mult(sr); source_regions_.scalar_flux_new(sr, g) /= (sigma_t * volume); source_regions_.scalar_flux_new(sr, g) += source_regions_.source(sr, g); } @@ -328,6 +332,7 @@ void FlatSourceDomain::compute_k_eff() } int material = source_regions_.material(sr); + int temp = source_regions_.temperature_idx(sr); if (material == MATERIAL_VOID) { continue; } @@ -336,8 +341,9 @@ void FlatSourceDomain::compute_k_eff() double sr_fission_source_new = 0; for (int g = 0; g < negroups_; g++) { - double nu_sigma_f = nu_sigma_f_[material * negroups_ + g] * - source_regions_.density_mult(sr); + double nu_sigma_f = + nu_sigma_f_[(material * ntemperature_ + temp) * negroups_ + g] * + source_regions_.density_mult(sr); sr_fission_source_old += nu_sigma_f * source_regions_.scalar_flux_old(sr, g); sr_fission_source_new += @@ -560,6 +566,7 @@ double FlatSourceDomain::compute_fixed_source_normalization_factor() const #pragma omp parallel for reduction(+ : simulation_external_source_strength) for (int64_t sr = 0; sr < n_source_regions(); sr++) { int material = source_regions_.material(sr); + int temp = source_regions_.temperature_idx(sr); double volume = source_regions_.volume(sr) * simulation_volume_; for (int g = 0; g < negroups_; g++) { // For non-void regions, we store the external source pre-divided by @@ -567,8 +574,8 @@ double FlatSourceDomain::compute_fixed_source_normalization_factor() const // to get the total source strength in the expected units. double sigma_t = 1.0; if (material != MATERIAL_VOID) { - sigma_t = - sigma_t_[material * negroups_ + g] * source_regions_.density_mult(sr); + sigma_t = sigma_t_[(material * ntemperature_ + temp) * negroups_ + g] * + source_regions_.density_mult(sr); } simulation_external_source_strength += source_regions_.external_source(sr, g) * sigma_t * volume; @@ -624,9 +631,9 @@ void FlatSourceDomain::random_ray_tally() // source strength. double volume = source_regions_.volume(sr) * simulation_volume_; - int material = source_regions_.material(sr); + double material = source_regions_.material(sr); + int temp = source_regions_.temperature_idx(sr); double density_mult = source_regions_.density_mult(sr); - for (int g = 0; g < negroups_; g++) { double flux = source_regions_.scalar_flux_new(sr, g) * source_normalization_factor; @@ -643,21 +650,27 @@ void FlatSourceDomain::random_ray_tally() case SCORE_TOTAL: if (material != MATERIAL_VOID) { score = - flux * volume * sigma_t_[material * negroups_ + g] * density_mult; + flux * volume * + sigma_t_[(material * ntemperature_ + temp) * negroups_ + g] * + density_mult; } break; case SCORE_FISSION: if (material != MATERIAL_VOID) { score = - flux * volume * sigma_f_[material * negroups_ + g] * density_mult; + flux * volume * + sigma_f_[(material * ntemperature_ + temp) * negroups_ + g] * + density_mult; } break; case SCORE_NU_FISSION: if (material != MATERIAL_VOID) { - score = flux * volume * nu_sigma_f_[material * negroups_ + g] * - density_mult; + score = + flux * volume * + nu_sigma_f_[(material * ntemperature_ + temp) * negroups_ + g] * + density_mult; } break; @@ -666,8 +679,10 @@ void FlatSourceDomain::random_ray_tally() break; case SCORE_KAPPA_FISSION: - score = flux * volume * kappa_fission_[material * negroups_ + g] * - density_mult; + score = + flux * volume * + kappa_fission_[(material * ntemperature_ + temp) * negroups_ + g] * + density_mult; break; default: @@ -925,12 +940,14 @@ void FlatSourceDomain::output_to_vtk() const float total_fission = 0.0; if (fsr >= 0) { int mat = source_regions_.material(fsr); + int temp = source_regions_.temperature_idx(fsr); if (mat != MATERIAL_VOID) { for (int g = 0; g < negroups_; g++) { int64_t source_element = fsr * negroups_ + g; float flux = evaluate_flux_at_point(voxel_positions[i], fsr, g); - double sigma_f = sigma_f_[mat * negroups_ + g] * - source_regions_.density_mult(fsr); + double sigma_f = + sigma_f_[(mat * ntemperature_ + temp) * negroups_ + g] * + source_regions_.density_mult(fsr); total_fission += sigma_f * flux; } } @@ -944,6 +961,7 @@ void FlatSourceDomain::output_to_vtk() const for (int i = 0; i < Nx * Ny * Nz; i++) { int64_t fsr = voxel_indices[i]; int mat = source_regions_.material(fsr); + int temp = source_regions_.temperature_idx(fsr); float total_external = 0.0f; if (fsr >= 0) { for (int g = 0; g < negroups_; g++) { @@ -951,7 +969,7 @@ void FlatSourceDomain::output_to_vtk() const // multiply it back to get the true external source. double sigma_t = 1.0; if (mat != MATERIAL_VOID) { - sigma_t = sigma_t_[mat * negroups_ + g] * + sigma_t = sigma_t_[(mat * ntemperature_ + temp) * negroups_ + g] * source_regions_.density_mult(fsr); } total_external += source_regions_.external_source(fsr, g) * sigma_t; @@ -1131,67 +1149,74 @@ void FlatSourceDomain::flatten_xs() { // Temperature and angle indices, if using multiple temperature // data sets and/or anisotropic data sets. - // TODO: Currently assumes we are only using single temp/single angle data. - const int t = 0; + // TODO: Currently assumes we are only using single angle data. const int a = 0; n_materials_ = data::mg.macro_xs_.size(); + ntemperature_ = 1; + for (int i = 0; i < n_materials_; i++) { + ntemperature_ = + std::max(ntemperature_, data::mg.macro_xs_[i].n_temperature_points()); + } + for (int i = 0; i < n_materials_; i++) { auto& m = data::mg.macro_xs_[i]; - for (int g_out = 0; g_out < negroups_; g_out++) { - if (m.exists_in_model) { - double sigma_t = - m.get_xs(MgxsType::TOTAL, g_out, NULL, NULL, NULL, t, a); - sigma_t_.push_back(sigma_t); + for (int t = 0; t < ntemperature_; t++) { + for (int g_out = 0; g_out < negroups_; g_out++) { + if (m.exists_in_model && t < m.n_temperature_points()) { + double sigma_t = + m.get_xs(MgxsType::TOTAL, g_out, NULL, NULL, NULL, t, a); + sigma_t_.push_back(sigma_t); - if (sigma_t < MINIMUM_MACRO_XS) { - Material* mat = model::materials[i].get(); - warning(fmt::format( - "Material \"{}\" (id: {}) has a group {} total cross section " - "({:.3e}) below the minimum threshold " - "({:.3e}). Material will be treated as pure void.", - mat->name(), mat->id(), g_out, sigma_t, MINIMUM_MACRO_XS)); - } + if (sigma_t < MINIMUM_MACRO_XS) { + Material* mat = model::materials[i].get(); + warning(fmt::format( + "Material \"{}\" (id: {}) has a group {} total cross section " + "({:.3e}) below the minimum threshold " + "({:.3e}). Material will be treated as pure void.", + mat->name(), mat->id(), g_out, sigma_t, MINIMUM_MACRO_XS)); + } - double nu_sigma_f = - m.get_xs(MgxsType::NU_FISSION, g_out, NULL, NULL, NULL, t, a); - nu_sigma_f_.push_back(nu_sigma_f); + double nu_sigma_f = + m.get_xs(MgxsType::NU_FISSION, g_out, NULL, NULL, NULL, t, a); + nu_sigma_f_.push_back(nu_sigma_f); - double sigma_f = - m.get_xs(MgxsType::FISSION, g_out, NULL, NULL, NULL, t, a); - sigma_f_.push_back(sigma_f); + double sigma_f = + m.get_xs(MgxsType::FISSION, g_out, NULL, NULL, NULL, t, a); + sigma_f_.push_back(sigma_f); - double chi = - m.get_xs(MgxsType::CHI_PROMPT, g_out, &g_out, NULL, NULL, t, a); - if (!std::isfinite(chi)) { - // MGXS interface may return NaN in some cases, such as when material - // is fissionable but has very small sigma_f. - chi = 0.0; - } - chi_.push_back(chi); + double chi = + m.get_xs(MgxsType::CHI_PROMPT, g_out, &g_out, NULL, NULL, t, a); + if (!std::isfinite(chi)) { + // MGXS interface may return NaN in some cases, such as when + // material is fissionable but has very small sigma_f. + chi = 0.0; + } + chi_.push_back(chi); - double kappa_fission = - m.get_xs(MgxsType::KAPPA_FISSION, g_out, NULL, NULL, NULL, t, a); - kappa_fission_.push_back(kappa_fission); + double kappa_fission = + m.get_xs(MgxsType::KAPPA_FISSION, g_out, NULL, NULL, NULL, t, a); + kappa_fission_.push_back(kappa_fission); - for (int g_in = 0; g_in < negroups_; g_in++) { - double sigma_s = - m.get_xs(MgxsType::NU_SCATTER, g_in, &g_out, NULL, NULL, t, a); - sigma_s_.push_back(sigma_s); - // For transport corrected XS data, diagonal elements may be negative. - // In this case, set a flag to enable transport stabilization for the - // simulation. - if (g_out == g_in && sigma_s < 0.0) - is_transport_stabilization_needed_ = true; - } - } else { - sigma_t_.push_back(0); - nu_sigma_f_.push_back(0); - sigma_f_.push_back(0); - chi_.push_back(0); - kappa_fission_.push_back(0); - for (int g_in = 0; g_in < negroups_; g_in++) { - sigma_s_.push_back(0); + for (int g_in = 0; g_in < negroups_; g_in++) { + double sigma_s = + m.get_xs(MgxsType::NU_SCATTER, g_in, &g_out, NULL, NULL, t, a); + sigma_s_.push_back(sigma_s); + // For transport corrected XS data, diagonal elements may be + // negative. In this case, set a flag to enable transport + // stabilization for the simulation. + if (g_out == g_in && sigma_s < 0.0) + is_transport_stabilization_needed_ = true; + } + } else { + sigma_t_.push_back(0); + nu_sigma_f_.push_back(0); + sigma_f_.push_back(0); + chi_.push_back(0); + kappa_fission_.push_back(0); + for (int g_in = 0; g_in < negroups_; g_in++) { + sigma_s_.push_back(0); + } } } } @@ -1263,12 +1288,14 @@ void FlatSourceDomain::set_adjoint_sources() #pragma omp parallel for for (int64_t sr = 0; sr < n_source_regions(); sr++) { int material = source_regions_.material(sr); + int temp = source_regions_.temperature_idx(sr); if (material == MATERIAL_VOID) { continue; } for (int g = 0; g < negroups_; g++) { double sigma_t = - sigma_t_[material * negroups_ + g] * source_regions_.density_mult(sr); + sigma_t_[(material * ntemperature_ + temp) * negroups_ + g] * + source_regions_.density_mult(sr); source_regions_.external_source(sr, g) /= sigma_t; } } @@ -1279,15 +1306,17 @@ void FlatSourceDomain::transpose_scattering_matrix() // Transpose the inner two dimensions for each material #pragma omp parallel for for (int m = 0; m < n_materials_; ++m) { - int material_offset = m * negroups_ * negroups_; - for (int i = 0; i < negroups_; ++i) { - for (int j = i + 1; j < negroups_; ++j) { - // Calculate indices of the elements to swap - int idx1 = material_offset + i * negroups_ + j; - int idx2 = material_offset + j * negroups_ + i; + for (int t = 0; t < ntemperature_; t++) { + int material_offset = (m * ntemperature_ + t) * negroups_ * negroups_; + for (int i = 0; i < negroups_; ++i) { + for (int j = i + 1; j < negroups_; ++j) { + // Calculate indices of the elements to swap + int idx1 = material_offset + i * negroups_ + j; + int idx2 = material_offset + j * negroups_ + i; - // Swap the elements to transpose the matrix - std::swap(sigma_s_[idx1], sigma_s_[idx2]); + // Swap the elements to transpose the matrix + std::swap(sigma_s_[idx1], sigma_s_[idx2]); + } } } } @@ -1507,18 +1536,26 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( int gs_i_cell = gs.lowest_coord().cell(); Cell& cell = *model::cells[gs_i_cell]; int material = cell.material(gs.cell_instance()); + int temp = 0; // If material total XS is extremely low, just set it to void to avoid // problems with 1/Sigma_t - for (int g = 0; g < negroups_; g++) { - double sigma_t = sigma_t_[material * negroups_ + g]; - if (sigma_t < MINIMUM_MACRO_XS) { - material = MATERIAL_VOID; - break; + if (material != MATERIAL_VOID) { + temp = data::mg.macro_xs_[material].get_temperature_index( + cell.sqrtkT(gs.cell_instance())); + for (int g = 0; g < negroups_; g++) { + double sigma_t = + sigma_t_[(material * ntemperature_ + temp) * negroups_ + g]; + if (sigma_t < MINIMUM_MACRO_XS) { + material = MATERIAL_VOID; + temp = 0; + break; + } } } handle.material() = material; + handle.temperature_idx() = temp; handle.density_mult() = cell.density_mult(gs.cell_instance()); @@ -1551,7 +1588,8 @@ SourceRegionHandle FlatSourceDomain::get_subdivided_source_region_handle( if (material != C_NONE) { for (int g = 0; g < negroups_; g++) { double sigma_t = - sigma_t_[material * negroups_ + g] * handle.density_mult(); + sigma_t_[(material * ntemperature_ + temp) * negroups_ + g] * + handle.density_mult(); handle.external_source(g) /= sigma_t; } } @@ -1626,6 +1664,7 @@ void FlatSourceDomain::apply_transport_stabilization() #pragma omp parallel for for (int64_t sr = 0; sr < n_source_regions(); sr++) { int material = source_regions_.material(sr); + int temp = source_regions_.temperature_idx(sr); double density_mult = source_regions_.density_mult(sr); if (material == MATERIAL_VOID) { continue; @@ -1634,10 +1673,14 @@ void FlatSourceDomain::apply_transport_stabilization() // Only apply stabilization if the diagonal (in-group) scattering XS is // negative double sigma_s = - sigma_s_[material * negroups_ * negroups_ + g * negroups_ + g] * + sigma_s_[((material * ntemperature_ + temp) * negroups_ + g) * + negroups_ + + g] * density_mult; if (sigma_s < 0.0) { - double sigma_t = sigma_t_[material * negroups_ + g] * density_mult; + double sigma_t = + sigma_t_[(material * ntemperature_ + temp) * negroups_ + g] * + density_mult; double phi_new = source_regions_.scalar_flux_new(sr, g); double phi_old = source_regions_.scalar_flux_old(sr, g); diff --git a/src/random_ray/linear_source_domain.cpp b/src/random_ray/linear_source_domain.cpp index 02f4c9e23..b4701ed1f 100644 --- a/src/random_ray/linear_source_domain.cpp +++ b/src/random_ray/linear_source_domain.cpp @@ -43,13 +43,16 @@ void LinearSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) // Add scattering + fission source int material = srh.material(); + int temp = srh.temperature_idx(); double density_mult = srh.density_mult(); if (material != MATERIAL_VOID) { double inverse_k_eff = 1.0 / k_eff_; MomentMatrix invM = srh.mom_matrix().inverse(); for (int g_out = 0; g_out < negroups_; g_out++) { - double sigma_t = sigma_t_[material * negroups_ + g_out] * density_mult; + double sigma_t = + sigma_t_[(material * ntemperature_ + temp) * negroups_ + g_out] * + density_mult; double scatter_flat = 0.0f; double fission_flat = 0.0f; @@ -62,12 +65,16 @@ void LinearSourceDomain::update_single_neutron_source(SourceRegionHandle& srh) MomentArray flux_linear = srh.flux_moments_old(g_in); // Handles for cross sections - double sigma_s = sigma_s_[material * negroups_ * negroups_ + - g_out * negroups_ + g_in] * - density_mult; + double sigma_s = + sigma_s_[((material * ntemperature_ + temp) * negroups_ + g_out) * + negroups_ + + g_in] * + density_mult; double nu_sigma_f = - nu_sigma_f_[material * negroups_ + g_in] * density_mult; - double chi = chi_[material * negroups_ + g_out]; + nu_sigma_f_[(material * ntemperature_ + temp) * negroups_ + g_in] * + density_mult; + double chi = + chi_[(material * ntemperature_ + temp) * negroups_ + g_out]; // Compute source terms for flat and linear components of the flux scatter_flat += sigma_s * flux_flat; diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 1b61d8c20..47d901d63 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -432,11 +432,13 @@ void RandomRay::attenuate_flux_flat_source( // Get material int material = srh.material(); + int temp = srh.temperature_idx(); // MOC incoming flux attenuation + source contribution/attenuation equation for (int g = 0; g < negroups_; g++) { float sigma_t = - domain_->sigma_t_[material * negroups_ + g] * srh.density_mult(); + domain_->sigma_t_[(material * ntemperature_ + temp) * negroups_ + g] * + srh.density_mult(); float tau = sigma_t * distance; float exponential = cjosey_exponential(tau); // exponential = 1 - exp(-tau) float new_delta_psi = (angular_flux_[g] - srh.source(g)) * exponential; @@ -531,6 +533,7 @@ void RandomRay::attenuate_flux_linear_source( n_event()++; int material = srh.material(); + int temp = srh.temperature_idx(); Position& centroid = srh.centroid(); Position midpoint = r + u() * (distance / 2.0); @@ -560,7 +563,8 @@ void RandomRay::attenuate_flux_linear_source( // Compute tau, the optical thickness of the ray segment float sigma_t = - domain_->sigma_t_[material * negroups_ + g] * srh.density_mult(); + domain_->sigma_t_[(material * ntemperature_ + temp) * negroups_ + g] * + srh.density_mult(); float tau = sigma_t * distance; // If tau is very small, set it to zero to avoid numerical issues. @@ -765,6 +769,7 @@ void RandomRay::attenuate_flux_linear_source_void( void RandomRay::initialize_ray(uint64_t ray_id, FlatSourceDomain* domain) { domain_ = domain; + ntemperature_ = domain->ntemperature_; // Reset particle event counter n_event() = 0; diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index af3916e3f..5970dc65a 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -79,10 +79,6 @@ void validate_random_ray_inputs() fatal_error("Anisotropic MGXS detected. Only isotropic XS data sets " "supported in random ray mode."); } - if (material.get_xsdata().size() > 1) { - warning("Non-isothermal MGXS detected. Only isothermal XS data sets " - "supported in random ray mode. Using lowest temperature."); - } for (int g = 0; g < data::mg.num_energy_groups_; g++) { if (material.exists_in_model) { // Temperature and angle indices, if using multiple temperature diff --git a/src/random_ray/source_region.cpp b/src/random_ray/source_region.cpp index 15c65221a..78543c5ab 100644 --- a/src/random_ray/source_region.cpp +++ b/src/random_ray/source_region.cpp @@ -11,11 +11,11 @@ namespace openmc { //============================================================================== SourceRegionHandle::SourceRegionHandle(SourceRegion& sr) : negroups_(sr.scalar_flux_old_.size()), material_(&sr.material_), - density_mult_(&sr.density_mult_), is_small_(&sr.is_small_), - n_hits_(&sr.n_hits_), is_linear_(sr.source_gradients_.size() > 0), - lock_(&sr.lock_), volume_(&sr.volume_), volume_t_(&sr.volume_t_), - volume_sq_(&sr.volume_sq_), volume_sq_t_(&sr.volume_sq_t_), - volume_naive_(&sr.volume_naive_), + temperature_idx_(&sr.temperature_idx_), density_mult_(&sr.density_mult_), + is_small_(&sr.is_small_), n_hits_(&sr.n_hits_), + is_linear_(sr.source_gradients_.size() > 0), lock_(&sr.lock_), + volume_(&sr.volume_), volume_t_(&sr.volume_t_), volume_sq_(&sr.volume_sq_), + volume_sq_t_(&sr.volume_sq_t_), volume_naive_(&sr.volume_naive_), position_recorded_(&sr.position_recorded_), external_source_present_(&sr.external_source_present_), position_(&sr.position_), centroid_(&sr.centroid_), @@ -71,6 +71,7 @@ void SourceRegionContainer::push_back(const SourceRegion& sr) // Scalar fields material_.push_back(sr.material_); + temperature_idx_.push_back(sr.temperature_idx_); density_mult_.push_back(sr.density_mult_); is_small_.push_back(sr.is_small_); n_hits_.push_back(sr.n_hits_); @@ -125,6 +126,7 @@ void SourceRegionContainer::assign( // Clear existing data n_source_regions_ = 0; material_.clear(); + temperature_idx_.clear(); density_mult_.clear(); is_small_.clear(); n_hits_.clear(); @@ -183,6 +185,7 @@ SourceRegionHandle SourceRegionContainer::get_source_region_handle(int64_t sr) SourceRegionHandle handle; handle.negroups_ = negroups(); handle.material_ = &material(sr); + handle.temperature_idx_ = &temperature_idx(sr); handle.density_mult_ = &density_mult(sr); handle.is_small_ = &is_small(sr); handle.n_hits_ = &n_hits(sr); diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/__init__.py b/tests/regression_tests/random_ray_auto_convert_temperature/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat new file mode 100644 index 000000000..08a30176b --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat @@ -0,0 +1,70 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + 395.0 + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + nearest + true + 200.0 400.0 + 200.0 + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/results_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/results_true.dat new file mode 100644 index 000000000..fee8bf670 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.499800E-01 1.615317E-02 diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat new file mode 100644 index 000000000..08a30176b --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat @@ -0,0 +1,70 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + 395.0 + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + nearest + true + 200.0 400.0 + 200.0 + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/results_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/results_true.dat new file mode 100644 index 000000000..ef0a4b87a --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +7.367927E-01 6.850805E-03 diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat new file mode 100644 index 000000000..08a30176b --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat @@ -0,0 +1,70 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + 395.0 + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + multi-group + nearest + true + 200.0 400.0 + 200.0 + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 + 150.0 + + + + + + linear + + + 2 2 + -0.63 -0.63 + 0.63 0.63 + + + diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/results_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/results_true.dat new file mode 100644 index 000000000..a702ec851 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +6.431774E-01 2.076589E-02 diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/test.py b/tests/regression_tests/random_ray_auto_convert_temperature/test.py new file mode 100644 index 000000000..99c99e614 --- /dev/null +++ b/tests/regression_tests/random_ray_auto_convert_temperature/test.py @@ -0,0 +1,73 @@ +import os + +import openmc +from openmc.examples import pwr_pin_cell +from openmc import RegularMesh +from openmc.utility_funcs import change_directory +import pytest + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +@pytest.mark.parametrize("method", ["material_wise", "stochastic_slab", "infinite_medium"]) +def test_random_ray_auto_convert(method): + with change_directory(method): + openmc.reset_auto_ids() + + # Start with a normal continuous energy model + model = pwr_pin_cell() + + temp_settings = { + 'method' : 'nearest', + 'tolerance' : 200.0, + 'range' : (200.0, 400.0), + 'multipole' : True + } + + # Convert to a multi-group model + model.convert_to_multigroup( + method=method, groups='CASMO-2', nparticles=100, + overwrite_mgxs_library=False, mgxs_path="mgxs.h5", + temperatures=[294.0, 394.0], temperature_settings=temp_settings + ) + + # Convert to a random ray model + model.convert_to_random_ray() + model.settings.temperature = temp_settings + + # Set all material temperatures to room temperature + for mat in model.geometry.get_all_materials().values(): + mat.temperature = 294.0 + + # Set the cell temperature of the fuel such that it moves up to the next + # temperature bin. + for cell in model.geometry.get_all_cells().values(): + if cell.name == "Fuel": + cell.temperature = [395.0] + + # Set the number of particles + model.settings.particles = 100 + + # Overlay a basic 2x2 mesh + n = 2 + mesh = RegularMesh() + mesh.dimension = (n, n) + bbox = model.geometry.bounding_box + mesh.lower_left = (bbox.lower_left[0], bbox.lower_left[1]) + mesh.upper_right = (bbox.upper_right[0], bbox.upper_right[1]) + model.settings.random_ray['source_region_meshes'] = [ + (mesh, [model.geometry.root_universe])] + + # Set the source shape to linear + model.settings.random_ray['source_shape'] = 'linear' + + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() diff --git a/tests/regression_tests/random_ray_cell_density/test.py b/tests/regression_tests/random_ray_cell_density/test.py index cb6062cdc..48ebe0baa 100644 --- a/tests/regression_tests/random_ray_cell_density/test.py +++ b/tests/regression_tests/random_ray_cell_density/test.py @@ -22,7 +22,7 @@ def test_random_ray_basic(run_mode): if run_mode == "eigen": openmc.reset_auto_ids() model = random_ray_lattice() - # Double the densities of the lower-left fuel pin -> cell instances [0, 9). + # Double the densities of the lower-left fuel pin -> cell instances [0, 8). for id, cell in model.geometry.get_all_cells().items(): if cell.fill.name == "UO2 fuel": cell.density = [((i < 8) + 1.0) for i in range(24)] diff --git a/tests/regression_tests/random_ray_cell_temperature/__init__.py b/tests/regression_tests/random_ray_cell_temperature/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_cell_temperature/inputs_true.dat b/tests/regression_tests/random_ray_cell_temperature/inputs_true.dat new file mode 100644 index 000000000..e8674e6ea --- /dev/null +++ b/tests/regression_tests/random_ray_cell_temperature/inputs_true.dat @@ -0,0 +1,118 @@ + + + + mgxs.h5 + + + + + + + + + + + + 395.0 395.0 395.0 395.0 395.0 395.0 395.0 395.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 + + + 395.0 395.0 395.0 395.0 395.0 395.0 395.0 395.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 + + + 395.0 395.0 395.0 395.0 395.0 395.0 395.0 395.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 295.0 + + + + + + + + + + + + + + + + + 0.126 0.126 + 10 10 + -0.63 -0.63 + +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 + + + 1.26 1.26 + 2 2 + -1.26 -1.26 + +2 2 +2 5 + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + multi-group + nearest + 200.0 400.0 + 10.0 + + 100.0 + 20.0 + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true + + + + + 2 2 + -1.26 -1.26 + 1.26 1.26 + + + 1 + + + 1e-05 0.0635 10.0 100.0 1000.0 500000.0 1000000.0 20000000.0 + + + 1 2 + flux fission nu-fission + analog + + + diff --git a/tests/regression_tests/random_ray_cell_temperature/results_true.dat b/tests/regression_tests/random_ray_cell_temperature/results_true.dat new file mode 100644 index 000000000..50476beb6 --- /dev/null +++ b/tests/regression_tests/random_ray_cell_temperature/results_true.dat @@ -0,0 +1,171 @@ +k-combined: +8.721099E-01 6.686066E-03 +tally 1: +1.530055E+00 +4.684582E-01 +2.918032E-01 +1.703772E-02 +7.101906E-01 +1.009209E-01 +7.732582E-01 +1.197247E-01 +5.787213E-02 +6.705930E-04 +1.408492E-01 +3.972179E-03 +4.223488E-01 +3.605283E-02 +6.818063E-03 +9.396342E-06 +1.659380E-02 +5.565812E-05 +5.958551E-01 +7.215230E-02 +9.932163E-03 +2.004773E-05 +2.417290E-02 +1.187504E-04 +1.685106E+00 +5.752729E-01 +9.834826E-03 +1.960236E-05 +2.393629E-02 +1.161151E-04 +4.400457E+00 +3.886563E+00 +3.318560E-03 +2.211175E-06 +8.211544E-03 +1.353859E-05 +2.814971E+00 +1.585202E+00 +1.876190E-02 +7.040316E-05 +5.218528E-02 +5.446713E-04 +1.970406E+00 +7.765020E-01 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +8.643086E-01 +1.494764E-01 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +4.421562E-01 +3.961223E-02 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +6.421077E-01 +8.385255E-02 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +1.717683E+00 +5.974687E-01 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +4.024715E+00 +3.251629E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +2.507885E+00 +1.258277E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +1.237600E+00 +3.066006E-01 +4.632318E-01 +4.294997E-02 +1.127413E+00 +2.544090E-01 +7.085300E-01 +1.005838E-01 +1.066845E-01 +2.280854E-03 +2.596486E-01 +1.351037E-02 +4.080999E-01 +3.359223E-02 +1.334606E-02 +3.590848E-05 +3.248163E-02 +2.126996E-04 +5.587686E-01 +6.339264E-02 +1.868162E-02 +7.084921E-05 +4.546734E-02 +4.196670E-04 +1.647852E+00 +5.503007E-01 +1.940765E-02 +7.635704E-05 +4.723492E-02 +4.523030E-04 +4.672431E+00 +4.381400E+00 +7.228567E-03 +1.048470E-05 +1.788658E-02 +6.419579E-05 +3.054158E+00 +1.866081E+00 +4.202691E-02 +3.534383E-04 +1.168957E-01 +2.734362E-03 +1.313678E+00 +3.454374E-01 +4.964081E-01 +4.934325E-02 +1.208158E+00 +2.922789E-01 +7.298176E-01 +1.067017E-01 +1.106319E-01 +2.452869E-03 +2.692559E-01 +1.452928E-02 +4.129038E-01 +3.441066E-02 +1.357107E-02 +3.713729E-05 +3.302926E-02 +2.199783E-04 +5.677464E-01 +6.543807E-02 +1.908992E-02 +7.390190E-05 +4.646105E-02 +4.377492E-04 +1.651067E+00 +5.522453E-01 +1.956802E-02 +7.754346E-05 +4.762523E-02 +4.593308E-04 +4.583305E+00 +4.217589E+00 +7.135836E-03 +1.022408E-05 +1.765713E-02 +6.260005E-05 +2.988394E+00 +1.786305E+00 +4.141550E-02 +3.431964E-04 +1.151951E-01 +2.655125E-03 diff --git a/tests/regression_tests/random_ray_cell_temperature/test.py b/tests/regression_tests/random_ray_cell_temperature/test.py new file mode 100644 index 000000000..ef36d9238 --- /dev/null +++ b/tests/regression_tests/random_ray_cell_temperature/test.py @@ -0,0 +1,36 @@ +import os + +import openmc +from openmc.examples import random_ray_lattice, random_ray_three_region_cube +from openmc.utility_funcs import change_directory +import pytest + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +def test_random_ray_basic(): + openmc.reset_auto_ids() + model = random_ray_lattice(second_temp=True) + # Set the temperature of the lower-left pin to 395 K -> cell instances [0, 8). + # All other pins are set to 295. + for id, cell in model.geometry.get_all_cells().items(): + if cell.fill.name == "UO2 fuel": + cell.temperature = [(100.0 * (i < 8) + 295.0) for i in range(24)] + + model.settings.temperature = { + 'method' : 'nearest', + 'tolerance' : 10.0, + 'range' : (200.0, 400.0) + } + + # Gold file was generated with manually scaled fuel cross sections. + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() From 8053111f2d0b120962fbdbcc81b5066e37dac874 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 10 Feb 2026 02:08:25 +0000 Subject: [PATCH 234/373] making use of endf-python package more (#3786) Co-authored-by: GuySten --- openmc/data/ace.py | 2 +- openmc/data/endf.py | 294 ++++---------------------------------------- 2 files changed, 24 insertions(+), 272 deletions(-) diff --git a/openmc/data/ace.py b/openmc/data/ace.py index 6ccb76c92..d3de6a192 100644 --- a/openmc/data/ace.py +++ b/openmc/data/ace.py @@ -24,7 +24,7 @@ import numpy as np import openmc.checkvalue as cv from openmc.mixin import EqualityMixin from .data import ATOMIC_SYMBOL, gnds_name, EV_PER_MEV, K_BOLTZMANN -from .endf import ENDF_FLOAT_RE +from endf.records import ENDF_FLOAT_RE def get_metadata(zaid, metastable_scheme='nndc'): diff --git a/openmc/data/endf.py b/openmc/data/endf.py index eca374469..bccd6b36b 100644 --- a/openmc/data/endf.py +++ b/openmc/data/endf.py @@ -10,11 +10,31 @@ import io from pathlib import PurePath import re -import numpy as np - from .data import gnds_name from .function import Tabulated1D -from endf.records import float_endf +from endf.records import ( + float_endf, + py_float_endf, + int_endf, + get_text_record, + get_cont_record, + get_head_record, + get_list_record, + get_tab1_record as _get_tab1_record, + get_tab2_record, + get_intg_record, +) + + +def get_tab1_record(file_obj): + """Return data from a TAB1 record in an ENDF-6 file. + + This wraps the endf package's get_tab1_record to return an + openmc.data.Tabulated1D (which has HDF5 support and is a Function1D) + instead of endf.Tabulated1D. + """ + params, tab = _get_tab1_record(file_obj) + return params, Tabulated1D(tab.x, tab.y, tab.breakpoints, tab.interpolation) _LIBRARY = {0: 'ENDF/B', 1: 'ENDF/A', 2: 'JEFF', 3: 'EFF', @@ -61,274 +81,6 @@ SUM_RULES = {1: [2, 3], 106: list(range(750, 800)), 107: list(range(800, 850))} -ENDF_FLOAT_RE = re.compile(r'([\s\-\+]?\d*\.\d+)([\+\-]) ?(\d+)') - - -def py_float_endf(s): - """Convert string of floating point number in ENDF to float. - - The ENDF-6 format uses an 'e-less' floating point number format, - e.g. -1.23481+10. Trying to convert using the float built-in won't work - because of the lack of an 'e'. This function allows such strings to be - converted while still allowing numbers that are not in exponential notation - to be converted as well. - - Parameters - ---------- - s : str - Floating-point number from an ENDF file - - Returns - ------- - float - The number - - """ - return float(ENDF_FLOAT_RE.sub(r'\1e\2\3', s)) - - -def int_endf(s): - """Convert string of integer number in ENDF to int. - - The ENDF-6 format technically allows integers to be represented by a field - of all blanks. This function acts like int(s) except when s is a string of - all whitespace, in which case zero is returned. - - Parameters - ---------- - s : str - Integer or spaces - - Returns - ------- - integer - The number or 0 - """ - return 0 if s.isspace() else int(s) - - -def get_text_record(file_obj): - """Return data from a TEXT record in an ENDF-6 file. - - Parameters - ---------- - file_obj : file-like object - ENDF-6 file to read from - - Returns - ------- - str - Text within the TEXT record - - """ - return file_obj.readline()[:66] - - -def get_cont_record(file_obj, skip_c=False): - """Return data from a CONT record in an ENDF-6 file. - - Parameters - ---------- - file_obj : file-like object - ENDF-6 file to read from - skip_c : bool - Determine whether to skip the first two quantities (C1, C2) of the CONT - record. - - Returns - ------- - tuple - The six items within the CONT record - - """ - line = file_obj.readline() - if skip_c: - C1 = None - C2 = None - else: - C1 = float_endf(line[:11]) - C2 = float_endf(line[11:22]) - L1 = int_endf(line[22:33]) - L2 = int_endf(line[33:44]) - N1 = int_endf(line[44:55]) - N2 = int_endf(line[55:66]) - return (C1, C2, L1, L2, N1, N2) - - -def get_head_record(file_obj): - """Return data from a HEAD record in an ENDF-6 file. - - Parameters - ---------- - file_obj : file-like object - ENDF-6 file to read from - - Returns - ------- - tuple - The six items within the HEAD record - - """ - line = file_obj.readline() - ZA = int(float_endf(line[:11])) - AWR = float_endf(line[11:22]) - L1 = int_endf(line[22:33]) - L2 = int_endf(line[33:44]) - N1 = int_endf(line[44:55]) - N2 = int_endf(line[55:66]) - return (ZA, AWR, L1, L2, N1, N2) - - -def get_list_record(file_obj): - """Return data from a LIST record in an ENDF-6 file. - - Parameters - ---------- - file_obj : file-like object - ENDF-6 file to read from - - Returns - ------- - list - The six items within the header - list - The values within the list - - """ - # determine how many items are in list - items = get_cont_record(file_obj) - NPL = items[4] - - # read items - b = [] - for i in range((NPL - 1)//6 + 1): - line = file_obj.readline() - n = min(6, NPL - 6*i) - for j in range(n): - b.append(float_endf(line[11*j:11*(j + 1)])) - - return (items, b) - - -def get_tab1_record(file_obj): - """Return data from a TAB1 record in an ENDF-6 file. - - Parameters - ---------- - file_obj : file-like object - ENDF-6 file to read from - - Returns - ------- - list - The six items within the header - openmc.data.Tabulated1D - The tabulated function - - """ - # Determine how many interpolation regions and total points there are - line = file_obj.readline() - C1 = float_endf(line[:11]) - C2 = float_endf(line[11:22]) - L1 = int_endf(line[22:33]) - L2 = int_endf(line[33:44]) - n_regions = int_endf(line[44:55]) - n_pairs = int_endf(line[55:66]) - params = [C1, C2, L1, L2] - - # Read the interpolation region data, namely NBT and INT - breakpoints = np.zeros(n_regions, dtype=int) - interpolation = np.zeros(n_regions, dtype=int) - m = 0 - for i in range((n_regions - 1)//3 + 1): - line = file_obj.readline() - to_read = min(3, n_regions - m) - for j in range(to_read): - breakpoints[m] = int_endf(line[0:11]) - interpolation[m] = int_endf(line[11:22]) - line = line[22:] - m += 1 - - # Read tabulated pairs x(n) and y(n) - x = np.zeros(n_pairs) - y = np.zeros(n_pairs) - m = 0 - for i in range((n_pairs - 1)//3 + 1): - line = file_obj.readline() - to_read = min(3, n_pairs - m) - for j in range(to_read): - x[m] = float_endf(line[:11]) - y[m] = float_endf(line[11:22]) - line = line[22:] - m += 1 - - return params, Tabulated1D(x, y, breakpoints, interpolation) - - -def get_tab2_record(file_obj): - # Determine how many interpolation regions and total points there are - params = get_cont_record(file_obj) - n_regions = params[4] - - # Read the interpolation region data, namely NBT and INT - breakpoints = np.zeros(n_regions, dtype=int) - interpolation = np.zeros(n_regions, dtype=int) - m = 0 - for i in range((n_regions - 1)//3 + 1): - line = file_obj.readline() - to_read = min(3, n_regions - m) - for j in range(to_read): - breakpoints[m] = int(line[0:11]) - interpolation[m] = int(line[11:22]) - line = line[22:] - m += 1 - - return params, Tabulated2D(breakpoints, interpolation) - - -def get_intg_record(file_obj): - """ - Return data from an INTG record in an ENDF-6 file. Used to store the - covariance matrix in a compact format. - - Parameters - ---------- - file_obj : file-like object - ENDF-6 file to read from - - Returns - ------- - numpy.ndarray - The correlation matrix described in the INTG record - """ - # determine how many items are in list and NDIGIT - items = get_cont_record(file_obj) - ndigit = items[2] - npar = items[3] # Number of parameters - nlines = items[4] # Lines to read - NROW_RULES = {2: 18, 3: 12, 4: 11, 5: 9, 6: 8} - nrow = NROW_RULES[ndigit] - - # read lines and build correlation matrix - corr = np.identity(npar) - for i in range(nlines): - line = file_obj.readline() - ii = int_endf(line[:5]) - 1 # -1 to account for 0 indexing - jj = int_endf(line[5:10]) - 1 - factor = 10**ndigit - for j in range(nrow): - if jj+j >= ii: - break - element = int_endf(line[11+(ndigit+1)*j:11+(ndigit+1)*(j+1)]) - if element > 0: - corr[ii, jj] = (element+0.5)/factor - elif element < 0: - corr[ii, jj] = (element-0.5)/factor - - # Symmetrize the correlation matrix - corr = corr + corr.T - np.diag(corr.diagonal()) - return corr - def get_evaluations(filename): """Return a list of all evaluations within an ENDF file. From 3f20a5e22829c856a5b5bc3cda25a485650d1900 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 10 Feb 2026 12:41:04 +0000 Subject: [PATCH 235/373] Use several data variables from endf package (#3787) --- openmc/data/data.py | 73 ++------------------------------------------- 1 file changed, 3 insertions(+), 70 deletions(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index 5ecadd37b..03d67d7a9 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -6,6 +6,9 @@ from pathlib import Path from math import sqrt, log from warnings import warn +from endf.data import (ATOMIC_NUMBER, ATOMIC_SYMBOL, ELEMENT_SYMBOL, + EV_PER_MEV, K_BOLTZMANN) + # Isotopic abundances from Meija J, Coplen T B, et al, "Isotopic compositions # of the elements 2013 (IUPAC Technical Report)", Pure. Appl. Chem. 88 (3), # pp. 293-306 (2013). The "representative isotopic abundance" values from @@ -112,72 +115,6 @@ NATURAL_ABUNDANCE = { 'U238': 0.992742 } -# Dictionary to give element symbols from IUPAC names -# (and some common mispellings) -ELEMENT_SYMBOL = {'neutron': 'n', 'hydrogen': 'H', 'helium': 'He', - 'lithium': 'Li', 'beryllium': 'Be', 'boron': 'B', - 'carbon': 'C', 'nitrogen': 'N', 'oxygen': 'O', 'fluorine': 'F', - 'neon': 'Ne', 'sodium': 'Na', 'magnesium': 'Mg', - 'aluminium': 'Al', 'aluminum': 'Al', 'silicon': 'Si', - 'phosphorus': 'P', 'sulfur': 'S', 'sulphur': 'S', - 'chlorine': 'Cl', 'argon': 'Ar', 'potassium': 'K', - 'calcium': 'Ca', 'scandium': 'Sc', 'titanium': 'Ti', - 'vanadium': 'V', 'chromium': 'Cr', 'manganese': 'Mn', - 'iron': 'Fe', 'cobalt': 'Co', 'nickel': 'Ni', 'copper': 'Cu', - 'zinc': 'Zn', 'gallium': 'Ga', 'germanium': 'Ge', - 'arsenic': 'As', 'selenium': 'Se', 'bromine': 'Br', - 'krypton': 'Kr', 'rubidium': 'Rb', 'strontium': 'Sr', - 'yttrium': 'Y', 'zirconium': 'Zr', 'niobium': 'Nb', - 'molybdenum': 'Mo', 'technetium': 'Tc', 'ruthenium': 'Ru', - 'rhodium': 'Rh', 'palladium': 'Pd', 'silver': 'Ag', - 'cadmium': 'Cd', 'indium': 'In', 'tin': 'Sn', 'antimony': 'Sb', - 'tellurium': 'Te', 'iodine': 'I', 'xenon': 'Xe', - 'caesium': 'Cs', 'cesium': 'Cs', 'barium': 'Ba', - 'lanthanum': 'La', 'cerium': 'Ce', 'praseodymium': 'Pr', - 'neodymium': 'Nd', 'promethium': 'Pm', 'samarium': 'Sm', - 'europium': 'Eu', 'gadolinium': 'Gd', 'terbium': 'Tb', - 'dysprosium': 'Dy', 'holmium': 'Ho', 'erbium': 'Er', - 'thulium': 'Tm', 'ytterbium': 'Yb', 'lutetium': 'Lu', - 'hafnium': 'Hf', 'tantalum': 'Ta', 'tungsten': 'W', - 'wolfram': 'W', 'rhenium': 'Re', 'osmium': 'Os', - 'iridium': 'Ir', 'platinum': 'Pt', 'gold': 'Au', - 'mercury': 'Hg', 'thallium': 'Tl', 'lead': 'Pb', - 'bismuth': 'Bi', 'polonium': 'Po', 'astatine': 'At', - 'radon': 'Rn', 'francium': 'Fr', 'radium': 'Ra', - 'actinium': 'Ac', 'thorium': 'Th', 'protactinium': 'Pa', - 'uranium': 'U', 'neptunium': 'Np', 'plutonium': 'Pu', - 'americium': 'Am', 'curium': 'Cm', 'berkelium': 'Bk', - 'californium': 'Cf', 'einsteinium': 'Es', 'fermium': 'Fm', - 'mendelevium': 'Md', 'nobelium': 'No', 'lawrencium': 'Lr', - 'rutherfordium': 'Rf', 'dubnium': 'Db', 'seaborgium': 'Sg', - 'bohrium': 'Bh', 'hassium': 'Hs', 'meitnerium': 'Mt', - 'darmstadtium': 'Ds', 'roentgenium': 'Rg', 'copernicium': 'Cn', - 'nihonium': 'Nh', 'flerovium': 'Fl', 'moscovium': 'Mc', - 'livermorium': 'Lv', 'tennessine': 'Ts', 'oganesson': 'Og'} - -ATOMIC_SYMBOL = {0: 'n', 1: 'H', 2: 'He', 3: 'Li', 4: 'Be', 5: 'B', 6: 'C', - 7: 'N', 8: 'O', 9: 'F', 10: 'Ne', 11: 'Na', 12: 'Mg', 13: 'Al', - 14: 'Si', 15: 'P', 16: 'S', 17: 'Cl', 18: 'Ar', 19: 'K', - 20: 'Ca', 21: 'Sc', 22: 'Ti', 23: 'V', 24: 'Cr', 25: 'Mn', - 26: 'Fe', 27: 'Co', 28: 'Ni', 29: 'Cu', 30: 'Zn', 31: 'Ga', - 32: 'Ge', 33: 'As', 34: 'Se', 35: 'Br', 36: 'Kr', 37: 'Rb', - 38: 'Sr', 39: 'Y', 40: 'Zr', 41: 'Nb', 42: 'Mo', 43: 'Tc', - 44: 'Ru', 45: 'Rh', 46: 'Pd', 47: 'Ag', 48: 'Cd', 49: 'In', - 50: 'Sn', 51: 'Sb', 52: 'Te', 53: 'I', 54: 'Xe', 55: 'Cs', - 56: 'Ba', 57: 'La', 58: 'Ce', 59: 'Pr', 60: 'Nd', 61: 'Pm', - 62: 'Sm', 63: 'Eu', 64: 'Gd', 65: 'Tb', 66: 'Dy', 67: 'Ho', - 68: 'Er', 69: 'Tm', 70: 'Yb', 71: 'Lu', 72: 'Hf', 73: 'Ta', - 74: 'W', 75: 'Re', 76: 'Os', 77: 'Ir', 78: 'Pt', 79: 'Au', - 80: 'Hg', 81: 'Tl', 82: 'Pb', 83: 'Bi', 84: 'Po', 85: 'At', - 86: 'Rn', 87: 'Fr', 88: 'Ra', 89: 'Ac', 90: 'Th', 91: 'Pa', - 92: 'U', 93: 'Np', 94: 'Pu', 95: 'Am', 96: 'Cm', 97: 'Bk', - 98: 'Cf', 99: 'Es', 100: 'Fm', 101: 'Md', 102: 'No', - 103: 'Lr', 104: 'Rf', 105: 'Db', 106: 'Sg', 107: 'Bh', - 108: 'Hs', 109: 'Mt', 110: 'Ds', 111: 'Rg', 112: 'Cn', - 113: 'Nh', 114: 'Fl', 115: 'Mc', 116: 'Lv', 117: 'Ts', - 118: 'Og'} -ATOMIC_NUMBER = {value: key for key, value in ATOMIC_SYMBOL.items()} - DADZ = { '(n,2nd)': (-3, -1), '(n,2n)': (-1, 0), @@ -268,11 +205,7 @@ DADZ = { # Values here are from the Committee on Data for Science and Technology # (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/). -# The value of the Boltzman constant in units of eV / K -K_BOLTZMANN = 8.617333262e-5 - # Unit conversions -EV_PER_MEV = 1.0e6 JOULE_PER_EV = 1.602176634e-19 # Avogadro's constant From 44da7022b8a4371ba68da364596b5591d0e20d29 Mon Sep 17 00:00:00 2001 From: Matthew Feickert Date: Wed, 11 Feb 2026 08:21:13 -0700 Subject: [PATCH 236/373] FIX: Remove setuptools from run dependencies (#3794) --- AGENTS.md | 2 +- pyproject.toml | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/AGENTS.md b/AGENTS.md index 44962d1ad..575a693c7 100644 --- a/AGENTS.md +++ b/AGENTS.md @@ -236,7 +236,7 @@ When modifying C++ public APIs, update corresponding ctypes signatures in `openm - **Docstrings**: numpydoc format for all public functions/methods - **Type hints**: Use sparingly, primarily for complex signatures - **Path handling**: Use `pathlib.Path` for filesystem operations, accept `str | os.PathLike` in function arguments -- **Dependencies**: Core dependencies only (numpy, scipy, h5py, pandas, matplotlib, lxml, ipython, uncertainties, setuptools, endf). Other packages must be optional +- **Dependencies**: Core dependencies only (numpy, scipy, h5py, pandas, matplotlib, lxml, ipython, uncertainties, endf). Other packages must be optional - **Python version**: Minimum 3.11 (as of Nov 2025) ### ID Management Pattern (Python) diff --git a/pyproject.toml b/pyproject.toml index 2d67e8340..21342155a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,7 +34,6 @@ dependencies = [ "pandas", "lxml", "uncertainties", - "setuptools", "endf", ] From 360ec24b41634795917c8cdcc9fe75687fb9264f Mon Sep 17 00:00:00 2001 From: azim-givron Date: Wed, 11 Feb 2026 17:00:18 +0100 Subject: [PATCH 237/373] Implement vector fitting to replace external `vectfit` package (#3493) Co-authored-by: azim_givron Co-authored-by: Paul Romano Co-authored-by: GuySten Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> --- .github/workflows/ci.yml | 14 +- openmc/data/__init__.py | 1 + openmc/data/multipole.py | 57 +- openmc/data/vectfit.py | 811 ++++++++++++++++++++++++ tests/unit_tests/test_data_multipole.py | 36 +- tests/unit_tests/test_vectfit.py | 224 +++++++ tools/ci/gha-install-vectfit.sh | 46 -- tools/ci/gha-install.sh | 5 - 8 files changed, 1102 insertions(+), 92 deletions(-) create mode 100644 openmc/data/vectfit.py create mode 100644 tests/unit_tests/test_vectfit.py delete mode 100755 tools/ci/gha-install-vectfit.sh diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 580d409c5..b5b7f3a87 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -49,7 +49,6 @@ jobs: dagmc: [n] libmesh: [n] event: [n] - vectfit: [n] include: - python-version: "3.12" @@ -74,14 +73,9 @@ jobs: python-version: "3.11" omp: y mpi: n - - vectfit: y - python-version: "3.11" - omp: n - mpi: y name: "Python ${{ matrix.python-version }} (omp=${{ matrix.omp }}, mpi=${{ matrix.mpi }}, dagmc=${{ matrix.dagmc }}, - libmesh=${{ matrix.libmesh }}, event=${{ matrix.event }} - vectfit=${{ matrix.vectfit }})" + libmesh=${{ matrix.libmesh }}, event=${{ matrix.event }}" env: MPI: ${{ matrix.mpi }} @@ -89,7 +83,6 @@ jobs: OMP: ${{ matrix.omp }} DAGMC: ${{ matrix.dagmc }} EVENT: ${{ matrix.event }} - VECTFIT: ${{ matrix.vectfit }} LIBMESH: ${{ matrix.libmesh }} NPY_DISABLE_CPU_FEATURES: "AVX512F AVX512_SKX" OPENBLAS_NUM_THREADS: 1 @@ -150,11 +143,6 @@ jobs: sudo update-alternatives --set mpirun /usr/bin/mpirun.mpich sudo update-alternatives --set mpi-x86_64-linux-gnu /usr/include/x86_64-linux-gnu/mpich - - name: Optional apt dependencies for vectfit - shell: bash - if: ${{ matrix.vectfit == 'y' }} - run: sudo apt install -y libblas-dev liblapack-dev - - name: install shell: bash run: | diff --git a/openmc/data/__init__.py b/openmc/data/__init__.py index c2d35565a..a45d026a0 100644 --- a/openmc/data/__init__.py +++ b/openmc/data/__init__.py @@ -33,5 +33,6 @@ from .resonance_covariance import * from .multipole import * from .grid import * from .function import * +from .vectfit import * from .effective_dose.dose import dose_coefficients diff --git a/openmc/data/multipole.py b/openmc/data/multipole.py index dd14e0d19..d843b5971 100644 --- a/openmc/data/multipole.py +++ b/openmc/data/multipole.py @@ -15,7 +15,7 @@ from . import WMP_VERSION, WMP_VERSION_MAJOR from .data import K_BOLTZMANN from .neutron import IncidentNeutron from .resonance import ResonanceRange - +from .vectfit import vectfit, evaluate # Constants that determine which value to access _MP_EA = 0 # Pole @@ -174,10 +174,6 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None, (poles, residues) """ - - # import vectfit package: https://github.com/liangjg/vectfit - import vectfit as vf - ne = energy.size nmt = len(mts) if ce_xs.shape != (nmt, ne): @@ -194,8 +190,8 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None, test_xs_ref[i] = np.interp(test_energy, energy, ce_xs[i]) if log: - print(f" energy: {energy[0]:.3e} to {energy[-1]:.3e} eV ({ne} points)") - print(f" error tolerance: rtol={rtol}, atol={atol}") + print(f"\tenergy: {energy[0]:.3e} to {energy[-1]:.3e} eV ({ne} points)") + print(f"\terror tolerance: rtol={rtol}, atol={atol}") # transform xs (sigma) and energy (E) to f (sigma*E) and s (sqrt(E)) to be # compatible with the multipole representation @@ -251,7 +247,7 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None, print(f"VF iteration {i_vf + 1}/{n_vf_iter}") # call vf - poles, residues, cf, f_fit, rms = vf.vectfit(f, s, poles, weight) + poles, residues, *_ = vectfit(f, s, poles, weight) # convert real pole to conjugate pairs n_real_poles = 0 @@ -268,11 +264,11 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None, if n_real_poles > 0: if log >= DETAILED_LOGGING: print(f" # real poles: {n_real_poles}") - new_poles, residues, cf, f_fit, rms = \ - vf.vectfit(f, s, new_poles, weight, skip_pole=True) + new_poles, residues, *_ = \ + vectfit(f, s, new_poles, weight, skip_pole_update=True) # assess the result on test grid - test_xs = vf.evaluate(test_s, new_poles, residues) / test_energy + test_xs = evaluate(test_s, new_poles, residues) / test_energy abserr = np.abs(test_xs - test_xs_ref) with np.errstate(invalid='ignore', divide='ignore'): relerr = abserr / test_xs_ref @@ -388,9 +384,9 @@ def _vectfit_xs(energy, ce_xs, mts, rtol=1e-3, atol=1e-5, orders=None, return (mp_poles, mp_residues) - def vectfit_nuclide(endf_file, njoy_error=5e-4, vf_pieces=None, - log=False, path_out=None, mp_filename=None, **kwargs): + log=False, path_out=None, mp_filename=None, + **kwargs): r"""Generate multipole data for a nuclide from ENDF. Parameters @@ -571,10 +567,6 @@ def _windowing(mp_data, n_cf, rtol=1e-3, atol=1e-5, n_win=None, spacing=None, format. """ - - # import vectfit package: https://github.com/liangjg/vectfit - import vectfit as vf - # unpack multipole data name = mp_data["name"] awr = mp_data["AWR"] @@ -645,7 +637,7 @@ def _windowing(mp_data, n_cf, rtol=1e-3, atol=1e-5, n_win=None, spacing=None, # reference xs from multipole form, note the residue terms in the # multipole and vector fitting representations differ by a 1j - xs_ref = vf.evaluate(energy_sqrt, poles, residues*1j) / energy + xs_ref = evaluate(energy_sqrt, poles, residues*1j) / energy # curve fit matrix matrix = np.vstack([energy**(0.5*i - 1) for i in range(n_cf + 1)]).T @@ -659,7 +651,7 @@ def _windowing(mp_data, n_cf, rtol=1e-3, atol=1e-5, n_win=None, spacing=None, # calculate the cross sections contributed by the windowed poles if rp > lp: - xs_wp = vf.evaluate(energy_sqrt, poles[lp:rp], + xs_wp = evaluate(energy_sqrt, poles[lp:rp], residues[:, lp:rp]*1j) / energy else: xs_wp = np.zeros_like(xs_ref) @@ -1054,7 +1046,15 @@ class WindowedMultipole(EqualityMixin): return cls.from_multipole(mp_data, **wmp_options) @classmethod - def from_multipole(cls, mp_data, search=None, log=False, **kwargs): + def from_multipole( + cls, + mp_data, + search=None, + log=False, + search_n_win=20, + search_cf_orders=None, + **kwargs, + ): """Generate windowed multipole neutron data from multipole data. Parameters @@ -1066,8 +1066,14 @@ class WindowedMultipole(EqualityMixin): Defaults to True if no windowing parameters are specified. log : bool or int, optional Whether to print running logs (use int for verbosity control) + search_n_win : int, optional + Number of window sizes to consider in the search grid when + ``search`` is True. + search_cf_orders : iterable of int, optional + Curve-fit orders to consider in the search grid when ``search`` is + True. Defaults to integers from 10 down to 2. **kwargs - Keyword arguments passed to :func:`openmc.data.multipole._windowing` + Keyword arguments passed to :func:`openmc.data.multipole._windowing`. Returns ------- @@ -1098,12 +1104,17 @@ class WindowedMultipole(EqualityMixin): # search optimal WMP from a range of window sizes and CF orders if log: print("Start searching ...") + if search_cf_orders is None: + search_cf_orders = range(10, 1, -1) + n_poles = sum([p.size for p in mp_data["poles"]]) n_win_min = max(5, n_poles // 20) n_win_max = 2000 if n_poles < 2000 else 8000 best_wmp = best_metric = None - for n_w in np.unique(np.linspace(n_win_min, n_win_max, 20, dtype=int)): - for n_cf in range(10, 1, -1): + for n_w in np.unique( + np.linspace(n_win_min, n_win_max, search_n_win, dtype=int) + ): + for n_cf in search_cf_orders: if log: print(f"Testing N_win={n_w} N_cf={n_cf}") diff --git a/openmc/data/vectfit.py b/openmc/data/vectfit.py new file mode 100644 index 000000000..c5a783a3c --- /dev/null +++ b/openmc/data/vectfit.py @@ -0,0 +1,811 @@ +""" +Fast Relaxed Vector Fitting function + +Approximate f(s) with a rational function: + f(s)=R*(s*I-A)^(-1) + Polynomials*s +where f(s) is a vector of elements. + +When f(s) is a vector, all elements become fitted with a common pole set. The +identification is done using the pole relocating method known as Vector Fitting +[1] with relaxed non-triviality constraint for faster convergence and smaller +fitting errors [2], and utilization of matrix structure for fast solution of the +pole identifion step [3]. + +[1] B. Gustavsen and A. Semlyen, "Rational approximation of frequency + domain responses by Vector Fitting", IEEE Trans. Power Delivery, vol. 14, + no. 3, pp. 1052-1061, July 1999. +[2] B. Gustavsen, "Improving the pole relocating properties of vector + fitting", IEEE Trans. Power Delivery, vol. 21, no. 3, pp. 1587-1592, July + 2006. +[3] D. Deschrijver, M. Mrozowski, T. Dhaene, and D. De Zutter, + "Macromodeling of Multiport Systems Using a Fast Implementation of the + Vector Fitting Method", IEEE Microwave and Wireless Components Letters, vol. + 18, no. 6, pp. 383-385, June 2008. + +All credit goes to: + - Bjorn Gustavsen for his MATLAB implementation. + (http://www.sintef.no/Projectweb/VECTFIT/) + - Jingang Liang for his C++ implementation. + (https://github.com/mit-crpg/vectfit.git) + +""" + +from typing import Tuple + +import numpy as np +from scipy.linalg import eigvals, lstsq, norm, qr + + +def wlstsq(a, b): + """Apply least-squares solve with column normalization. + + Notes + ----- + This routine rescales columns of `a` to improve conditioning. Columns with + zero norm are left unscaled to avoid divide-by-zero warnings. + """ + col_norm = np.linalg.norm(a, axis=0) + scale = np.ones_like(col_norm, dtype=float) + nonzero = col_norm > 0.0 + scale[nonzero] = 1.0 / col_norm[nonzero] + scale = np.nan_to_num(scale, nan=1.0, posinf=1.0, neginf=1.0) + + sol = lstsq(a * scale, b) + return (sol[0] * scale, sol[1:]) + + +def evaluate( + eval_points: np.ndarray, + pole_values: np.ndarray, + residue_matrix: np.ndarray, + poly_coefficients: np.ndarray | None = None, +) -> np.ndarray: + """Evaluate the rational function approximation: + f(s) ≈ sum(residue / (s - pole)) + sum(poly_coefficients * s^j) + + Parameters + ---------- + eval_points : np.ndarray + 1D array of real scalar frequency values (s). + pole_values : np.ndarray + 1D array of complex poles. + residue_matrix : np.ndarray + 2D or 1D array of complex residues (shape: [num_vectors, num_poles] or [num_poles]). + poly_coefficients : np.ndarray, optional + 2D or 1D array of real polynomial coefficients (shape: [num_vectors, num_polys]). + + Returns + ------- + np.ndarray + 2D array of evaluated real function values (shape: [num_vectors, num_samples]). + + Raises + ------ + ValueError + If input arrays have incompatible shapes. + """ + eval_points = np.asarray(eval_points) + pole_values = np.asarray(pole_values) + residue_matrix = np.asarray(residue_matrix) + + if eval_points.ndim != 1: + raise ValueError("eval_points must be a 1D array") + if pole_values.ndim != 1: + raise ValueError("pole_values must be a 1D array") + + if residue_matrix.ndim == 1: + residue_matrix = residue_matrix.reshape((1, -1)) + num_vectors, _ = residue_matrix.shape + num_samples = len(eval_points) + + if poly_coefficients is not None and isinstance(poly_coefficients, list): + poly_coefficients = np.array(poly_coefficients) + if poly_coefficients is None or poly_coefficients.size == 0: + poly_coefficients = np.zeros((num_vectors, 0)) + else: + poly_coefficients = np.asarray(poly_coefficients) + if poly_coefficients.ndim == 1: + poly_coefficients = poly_coefficients.reshape((1, -1)) + elif poly_coefficients.shape[0] != num_vectors: + raise ValueError("Mismatch in residues and poly_coefficients shapes") + + num_coeffs = poly_coefficients.shape[1] + result = np.zeros((num_vectors, num_samples)) + + # term: sum over poles of (residues / (eval_points - poles)) + denominator = ( + eval_points[np.newaxis, :] - pole_values[:, np.newaxis] + ) # shape: (num_poles, num_eval) + pole_terms = residue_matrix @ (1.0 / denominator) # shape: (num_vectors, num_eval) + result = np.real(pole_terms) + + # polynomial part: sum over poly_idx of (coeff * eval_points**poly_idx) + if num_coeffs > 0: + powers = ( + eval_points[np.newaxis, :] ** np.arange(num_coeffs)[:, np.newaxis] + ) # shape: (num_coeffs, num_eval) + result += poly_coefficients @ powers # shape: (num_vectors, num_eval) + + return result + + +def vectfit( + response_matrix: np.ndarray, + eval_points: np.ndarray, + initial_poles: np.ndarray, + weights: np.ndarray, + n_polys: int = 0, + skip_pole_update: bool = False, + skip_residue_update: bool = False, +) -> Tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray, float]: + """Perform vector fitting using the Fast Relaxed Vector Fitting algorithm. + + Parameters + ---------- + response_matrix : np.ndarray + Complex matrix of frequency responses (shape: [num_vectors, num_samples]). + eval_points : np.ndarray + Real frequency samples (s), shape (num_samples,). + initial_poles : np.ndarray + Initial guess for poles (complex), shape (num_poles,). + weights : np.ndarray + Weighting matrix for fitting (same shape as response_matrix). + n_polys : int, optional + Number of real polynomial terms to include. + skip_pole_update : bool, optional + Whether to skip pole relocation step. + skip_residue_update : bool, optional + Whether to skip residue fitting step. + + Returns + ------- + Tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray, float] + - Updated poles (np.ndarray) + - Residues (np.ndarray) + - Polynomial coefficients (np.ndarray) + - Fitted response matrix (np.ndarray) + - Root-mean-square error (float) + """ + tol_low = 1e-18 + tol_high = 1e18 + response_matrix = np.asarray(response_matrix) + eval_points = np.asarray(eval_points) + initial_poles = np.asarray(initial_poles) + weights = np.asarray(weights) + + num_vectors, num_samples = response_matrix.shape + num_poles = len(initial_poles) + + if n_polys < 0 or n_polys > 11: + raise ValueError("n_polys must be in [0, 11]") + + residue_matrix = np.zeros((num_vectors, num_poles), dtype=np.complex128) + poly_coefficients = np.zeros((num_vectors, n_polys)) + fit_result = np.zeros_like(response_matrix) + rms_error = 0.0 + + if num_poles == 0 and n_polys == 0: + rms_error = norm(response_matrix) / np.sqrt(num_vectors * num_samples) + return initial_poles, residue_matrix, poly_coefficients, fit_result, rms_error + + if not skip_pole_update and num_poles > 0: + updated_poles = identify_poles( + num_poles, + num_samples, + n_polys, + initial_poles, + eval_points, + tol_high, + weights, + response_matrix, + num_vectors, + tol_low, + ) + else: + updated_poles = initial_poles + + if not skip_residue_update: + fit_result, rms_error = identify_residues( + num_poles, + updated_poles, + num_samples, + n_polys, + eval_points, + num_vectors, + weights, + response_matrix, + poly_coefficients, + residue_matrix, + ) + + return updated_poles, residue_matrix, poly_coefficients, fit_result, rms_error + + +def compute_dk_matrix( + dk_matrix: np.ndarray, + eval_points: np.ndarray, + poles: np.ndarray, + conj_index: np.ndarray, + num_poles: int, + num_polys: int, + tol_high: float = None, +): + """Compute the dk_matrix used in windowed multipole evaluations. + + Parameters + ---------- + dk_matrix : ndarray of shape (len(eval_points), M) + The full matrix used in least-squares fitting or evaluation. + eval_points : ndarray of shape (N,) + Energy points at which to evaluate. + poles : ndarray of shape (num_poles,) + Complex poles used in the resonance model. + conj_index : ndarray of shape (num_poles,) + Index array indicating pole conjugacy behavior: 0 (normal), 1 (add conjugate), 2 (imaginary part). + num_poles : int + Number of complex poles. + num_polys : int + Number of polynomial terms (including constant term). + tol_high : float + Replacement value for infinities. + """ + # Broadcast shapes + eval_points_col = eval_points[:, np.newaxis] + poles_row = poles[np.newaxis, :] + + # Compute base terms + term1 = 1.0 / (eval_points_col - poles_row) + term2 = 1.0 / (eval_points_col - np.conj(poles_row)) + term3 = 1j / (eval_points_col - np.conj(poles_row)) - 1j / ( + eval_points_col - poles_row + ) + + # Masks for different conjugacy types + mask0 = conj_index == 0 + mask1 = conj_index == 1 + mask2 = conj_index == 2 + + # Fill dk_matrix with pole terms + dk_matrix[:, :num_poles][:, mask0] = term1[:, mask0] + dk_matrix[:, :num_poles][:, mask1] = term1[:, mask1] + term2[:, mask1] + dk_matrix[:, :num_poles][:, mask2] = term3[:, mask2] + + # Replace infinities with high tolerance value + if tol_high is not None: + inf_mask = np.isinf(dk_matrix) + dk_matrix[inf_mask] = tol_high + 0j + + # Add polynomial basis (Chebyshev-like, just powers here) + powers = np.arange(num_polys) + dk_matrix[:, num_poles : num_poles + num_polys] = eval_points_col**powers + 0j + return dk_matrix + + +def row_block_matrix( + dk_matrix: np.ndarray, + weights: np.ndarray, + response_matrix: np.ndarray, + vec_idx: int, + num_poles: int, + num_polys: int, +) -> np.ndarray: + """ + Construct a single matrix row block for the given vector index. + + Parameters + ---------- + dk_matrix : ndarray of shape (num_samples, num_poles + num_polys) + Basis function evaluations at each sample point. + weights : ndarray of shape (num_vectors, num_samples) + Sample weights for each vector. + response_matrix : ndarray of shape (num_vectors, num_samples) + Response values at each sample point. + vec_idx : int + Index of the vector to construct the A1 block for. + num_poles : int + Number of poles used in the model. + num_polys : int + Number of polynomial basis terms. + + Returns + ------- + A : ndarray of shape (num_samples, num_poles + num_polys + num_poles + 1) + Weighted and assembled matrix block for the current vector. + """ + num_samples = dk_matrix.shape[0] + A = np.zeros( + (num_samples, num_poles + num_polys + num_poles + 1), dtype=np.complex128 + ) + + # Weighted basis terms + A[:, : num_poles + num_polys] = ( + weights[vec_idx][:, np.newaxis] * dk_matrix[:, : num_poles + num_polys] + ) + + # Weighted response terms (includes poles + 1) + A[:, num_poles + num_polys : num_poles + num_polys + num_poles + 1] = ( + -weights[vec_idx][:, np.newaxis] + * dk_matrix[:, : num_poles + 1] + * response_matrix[vec_idx][:, np.newaxis] + ) + + return A + + +def process_constrained_block( + vec_idx: int, + dk_matrix: np.ndarray, + weights: np.ndarray, + response_matrix: np.ndarray, + num_samples: int, + num_poles: int, + num_polys: int, + scale_factor: float, + num_vectors: int, +) -> Tuple[int, np.ndarray, np.ndarray]: + """ + Construct a constrained least-squares system block for the given vector index. + + This function computes the A matrix using weighted evaluations of the basis functions + and response terms. It appends a constraint row to enforce physical properties + (e.g., normalization) **only for the final vector index**. The full matrix A is + decomposed via QR, and the resulting triangular block is returned. + + This routine is intended for use in the main vector fitting loop when the denominator + is well-conditioned but requires an additional constraint row for physical consistency. + + Parameters + ---------- + vec_idx : int + Index of the vector to process. + dk_matrix : ndarray of shape (num_samples, num_poles + num_polys) + Evaluated basis functions at sample points. + weights : ndarray of shape (num_vectors, num_samples) + Weight matrix per vector. + response_matrix : ndarray of shape (num_vectors, num_samples) + Response function values for each vector. + num_samples : int + Number of sample points. + num_poles : int + Number of poles in the model. + num_polys : int + Number of polynomial terms in the model. + scale_factor : float + Scaling factor applied to the final constraint row. + num_vectors : int + Total number of vectors to process. + + Returns + ------- + vec_idx : int + Index of the processed vector. + lhs_block : ndarray of shape (num_poles + 1, num_poles + 1) + Triangular matrix block from QR decomposition. + rhs_block : ndarray of shape (num_poles + 1,) or None + Right-hand side vector block (only returned for final vec_idx), else None. + """ + A1 = row_block_matrix( + dk_matrix, weights, response_matrix, vec_idx, num_poles, num_polys + ) + A = np.zeros((2 * num_samples + 1, num_poles + num_polys + num_poles + 1)) + A[:num_samples] = A1.real + A[num_samples : 2 * num_samples] = A1.imag + # Handle final row only if vec_idx is last + if vec_idx == num_vectors - 1: + A[ + 2 * num_samples, + num_poles + num_polys : num_poles + num_polys + num_poles + 1, + ] = scale_factor * np.real(dk_matrix[:, : num_poles + 1].sum(axis=0)) + + Q, R = qr(A, mode="economic") + + lhs_block = R[ + num_poles + num_polys : num_poles + num_polys + num_poles + 1, + num_poles + num_polys : num_poles + num_polys + num_poles + 1, + ] + + if vec_idx == num_vectors - 1: + rhs_block = ( + num_samples + * scale_factor + * Q[-1, num_poles + num_polys : num_poles + num_polys + num_poles + 1] + ) + else: + rhs_block = np.zeros_like( + Q[-1, num_poles + num_polys : num_poles + num_polys + num_poles + 1] + ) + + return vec_idx, lhs_block, rhs_block + + +def process_unconstrained_block( + vec_idx: int, + dk_matrix: np.ndarray, + weights: np.ndarray, + response_matrix: np.ndarray, + denom: float, + num_poles: int, + num_polys: int, +) -> Tuple[int, np.ndarray, np.ndarray]: + """ + Construct an unconstrained least-squares system block for the given vector index. + + This function is used when the fitting denominator becomes ill-conditioned + (too small or too large), and the original constrained system is replaced by + an alternative regularized least-squares problem. The A matrix is built by stacking + the real and imaginary parts of the basis evaluations, and the RHS vector b is + scaled by `denom`. + + A standard QR decomposition is used to extract the square block of the system, + which can be solved independently from the constrained system. + + Parameters + ---------- + vec_idx : int + Index of the vector to process. + dk_matrix : ndarray of shape (num_samples, num_poles + num_polys) + Evaluated basis functions at sample points. + weights : ndarray of shape (num_vectors, num_samples) + Weight matrix per vector. + response_matrix : ndarray of shape (num_vectors, num_samples) + Response function values for each vector. + denom : float + Scaling factor applied to the right-hand side vector b. + num_poles : int + Number of poles in the model. + num_polys : int + Number of polynomial terms in the model. + + Returns + ------- + vec_idx : int + Index of the processed vector. + lhs_block : ndarray of shape (num_poles, num_poles) + Triangular matrix block from QR decomposition. + rhs_block : ndarray of shape (num_poles,) + Right-hand side vector block for this vector. + """ + A1 = row_block_matrix( + dk_matrix, weights, response_matrix, vec_idx, num_poles, num_polys + ) + A = np.vstack((A1.real, A1.imag)) + + b1 = denom * weights[vec_idx] * response_matrix[vec_idx] + b = np.concatenate((b1.real, b1.imag)) + + Q, R = qr(A, mode="economic") + + lhs_block = R[ + num_poles + num_polys : num_poles + num_polys + num_poles, + num_poles + num_polys : num_poles + num_polys + num_poles, + ] + rhs_block = Q[:, num_poles + num_polys : num_poles + num_polys + num_poles].T @ b + return vec_idx, lhs_block, rhs_block + + +def identify_poles( + num_poles: int, + num_samples: int, + num_polys: int, + poles: np.ndarray, + eval_points: np.ndarray, + tol_high: float, + weights: np.ndarray, + response_matrix: np.ndarray, + num_vectors: int, + tol_low: float, +) -> np.ndarray: + """ + Internal routine to update poles via relaxed vector fitting. + + Parameters + ---------- + num_poles : int + Number of poles. + num_samples : int + Number of frequency samples. + num_polys : int + Number of polynomial terms. + poles : np.ndarray + Initial poles (complex), shape (num_poles,). + eval_points : np.ndarray + Real frequency values, shape (num_samples,). + tol_high : float + Upper tolerance threshold for denominator. + weights : np.ndarray + Weighting matrix, shape (num_vectors, num_samples). + response_matrix : np.ndarray + Complex frequency responses, shape (num_vectors, num_samples). + num_vectors : int + Number of response vectors. + tol_low : float + Lower tolerance threshold for denominator. + + Returns + ------- + np.ndarray + Updated poles as eigenvalues (shape: [num_poles]). + """ + conj_index = label_conjugate_poles(poles) + dk_matrix = np.zeros( + (num_samples, num_poles + max(num_polys, 1)), dtype=np.complex128 + ) + compute_dk_matrix( + dk_matrix, eval_points, poles, conj_index, num_poles, num_polys, tol_high + ) + # For relaxed vector fitting, include the constant term in the sigma(s) + # function even when no polynomial terms are requested. This ensures the + # constrained system is well-posed when n_polys == 0. + if num_polys == 0: + dk_matrix[:, num_poles] = 1.0 + 0j + + scale_factor = ( + np.sqrt( + sum(norm(weights[m] * response_matrix[m]) ** 2 for m in range(num_vectors)) + ) + / num_samples + ) + lhs_matrix = np.zeros((num_vectors * (num_poles + 1), num_poles + 1)) + rhs_vector = np.zeros(num_vectors * (num_poles + 1)) + + for vec_idx in range(num_vectors): + vec_idx, lhs_block, rhs_block = process_constrained_block( + vec_idx, + dk_matrix, + weights, + response_matrix, + num_samples, + num_poles, + num_polys, + scale_factor, + num_vectors, + ) + i0 = vec_idx * (num_poles + 1) + i1 = (vec_idx + 1) * (num_poles + 1) + lhs_matrix[i0:i1] = lhs_block + rhs_vector[i0:i1] = rhs_block + + solution, *_ = wlstsq(lhs_matrix, rhs_vector) + coeffs = solution[:-1] + denom = solution[-1] + + if abs(denom) < tol_low or abs(denom) > tol_high: + lhs_matrix = np.zeros((num_vectors * num_poles, num_poles)) + rhs_vector = np.zeros(num_vectors * num_poles) + # Adjust denom + if denom == 0.0: + denom = 1.0 + elif abs(denom) < tol_low: + denom = np.sign(denom) * tol_low + elif abs(denom) > tol_high: + denom = np.sign(denom) * tol_high + + # Allocate output + lhs_matrix = np.zeros((num_vectors * num_poles, num_poles)) + rhs_vector = np.zeros(num_vectors * num_poles) + + for vec_idx in range(num_vectors): + vec_idx, lhs_block, rhs_block = process_unconstrained_block( + vec_idx, + dk_matrix, + weights, + response_matrix, + denom, + num_poles, + num_polys, + ) + i0 = vec_idx * num_poles + i1 = (vec_idx + 1) * num_poles + lhs_matrix[i0:i1] = lhs_block + rhs_vector[i0:i1] = rhs_block + + coeffs, *_ = wlstsq(lhs_matrix, rhs_vector) + + lambda_matrix = np.zeros((num_poles, num_poles)) + scale_vector = np.ones((num_poles, 1)) + + # Mask for real poles (conj_index == 0) + mask_real = conj_index == 0 + real_indices = np.where(mask_real)[0] + lambda_matrix[real_indices, real_indices] = np.real(poles[real_indices]) + + # Mask for start of complex conjugate pairs (conj_index == 1) + mask_cplx_start = conj_index == 1 + cplx_indices = np.where(mask_cplx_start)[0] + + # Extract real and imaginary parts of complex conjugate poles + real_parts = np.real(poles[cplx_indices]) + imag_parts = np.imag(poles[cplx_indices]) + + # Diagonal assignments + lambda_matrix[cplx_indices, cplx_indices] = real_parts + lambda_matrix[cplx_indices + 1, cplx_indices + 1] = real_parts + + # Off-diagonal assignments + lambda_matrix[cplx_indices, cplx_indices + 1] = imag_parts + lambda_matrix[cplx_indices + 1, cplx_indices] = -imag_parts + + # Scaling vector adjustments + scale_vector[cplx_indices, 0] = 2.0 + scale_vector[cplx_indices + 1, 0] = 0.0 + + residue_matrix = lambda_matrix - np.outer(scale_vector.squeeze(), coeffs) / denom + return eigvals(residue_matrix) + + +def solve_vector_block( + vec_idx: int, + dk_matrix: np.ndarray, + weights: np.ndarray, + response_matrix: np.ndarray, + num_poles: int, + num_polys: int, +) -> Tuple[int, np.ndarray, np.ndarray]: + """ + Solve the least-squares system for a single vector index. + + Parameters + ---------- + vec_idx : int + Index of the vector to solve. + dk_matrix : ndarray + Basis function evaluations of shape (num_samples, num_poles + num_polys). + weights : ndarray + Weight array of shape (num_vectors, num_samples). + response_matrix : ndarray + Response array of shape (num_vectors, num_samples). + num_poles : int + Number of poles. + num_polys : int + Number of polynomial coefficients. + + Returns + ------- + vec_idx : int + The index of the solved vector. + residues : ndarray + Solution vector for the residues (length = num_poles). + poly_coeffs : ndarray or None + Solution vector for polynomial coefficients (length = num_polys), or None if num_polys == 0. + """ + A = dk_matrix * weights[vec_idx][:, np.newaxis] + b = weights[vec_idx] * response_matrix[vec_idx] + + lhs_matrix = np.vstack((A.real, A.imag)) + rhs_vector = np.concatenate((b.real, b.imag)) + + x = wlstsq(lhs_matrix, rhs_vector)[0] + + residues = x[:num_poles] + poly_coeffs = x[num_poles : num_poles + num_polys] if num_polys > 0 else None + + return vec_idx, residues, poly_coeffs + + +def identify_residues( + num_poles: int, + poles: np.ndarray, + num_samples: int, + num_polys: int, + eval_points: np.ndarray, + num_vectors: int, + weights: np.ndarray, + response_matrix: np.ndarray, + poly_coefficients: np.ndarray, + residue_matrix: np.ndarray, +) -> Tuple[np.ndarray, float]: + """ + Internal routine to compute residues and polynomial coefficients. + + Parameters + ---------- + num_poles : int + Number of poles. + poles : np.ndarray + Current poles (complex), shape (num_poles,). + num_samples : int + Number of frequency samples. + num_polys : int + Number of polynomial terms. + eval_points : np.ndarray + Real frequency values, shape (num_samples,). + num_vectors : int + Number of response vectors. + weights : np.ndarray + Weighting matrix, shape (num_vectors, num_samples). + response_matrix : np.ndarray + Complex frequency responses, shape (num_vectors, num_samples). + poly_coefficients : np.ndarray + Array to store output polynomial coefficients (in-place). + residue_matrix : np.ndarray + Array to store output residues (in-place). + + Returns + ------- + Tuple[np.ndarray, float] + - Fitted response matrix (np.ndarray) + - Root-mean-square fitting error (float) + """ + conj_index = label_conjugate_poles(poles) + dk_matrix = np.zeros((num_samples, num_poles + num_polys), dtype=np.complex128) + + compute_dk_matrix(dk_matrix, eval_points, poles, conj_index, num_poles, num_polys) + + real_residues = np.zeros((num_vectors, num_poles), dtype=np.float64) + + for vec_idx in range(num_vectors): + vec_idx, residues, poly_coeffs = solve_vector_block( + vec_idx, + dk_matrix, + weights, + response_matrix, + num_poles, + num_polys, + ) + real_residues[vec_idx] = residues + if poly_coeffs is not None: + poly_coefficients[vec_idx] = poly_coeffs + + # Mask for real poles + mask_real = conj_index == 0 + real_indices = np.where(mask_real)[0] + residue_matrix[:, real_indices] = real_residues[:, real_indices] + + # Mask for first of complex conjugate pairs + mask_cplx_start = conj_index == 1 + cplx_indices = np.where(mask_cplx_start)[0] + + # Compute complex residues using vectorized operations + residue_matrix[:, cplx_indices] = ( + real_residues[:, cplx_indices] + 1j * real_residues[:, cplx_indices + 1] + ) + residue_matrix[:, cplx_indices + 1] = ( + real_residues[:, cplx_indices] - 1j * real_residues[:, cplx_indices + 1] + ) + + fit_result = evaluate(eval_points, poles, residue_matrix, poly_coefficients) + rms_error = norm(fit_result - response_matrix) / np.sqrt(num_vectors * num_samples) + return fit_result, rms_error + + +def label_conjugate_poles(poles: np.ndarray) -> np.ndarray: + """ + Ensure complex poles appear in conjugate pairs and label them accordingly. + + Parameters + ---------- + poles : np.ndarray + 1D array of complex poles. + + Returns + ------- + np.ndarray + Array of integers indicating pole type: + - 0: real pole + - 1: first in a complex-conjugate pair + - 2: second in a complex-conjugate pair + + Raises + ------ + ValueError + If any complex pole does not have a valid conjugate pair. + """ + num_poles = len(poles) + conj_index = np.zeros(num_poles, dtype=int) + + # Identify complex poles (nonzero imaginary part) + is_complex = np.imag(poles) != 0.0 + + # Find conjugate pairs: poles[i+1] ≈ conj(poles[i]) + is_pair_start = is_complex[:-1] & np.isclose(np.conj(poles[:-1]), poles[1:]) + + # Mark valid conjugate pair entries + conj_index[:-1][is_pair_start] = 1 # mark i with 1 + conj_index[1:][is_pair_start] = 2 # mark i+1 with 2 + + # Now validate: all complex poles must be part of valid conjugate pairs + unmatched_complex = is_complex & (conj_index == 0) + if np.any(unmatched_complex): + raise ValueError("Complex poles must appear in conjugate pairs") + + return conj_index diff --git a/tests/unit_tests/test_data_multipole.py b/tests/unit_tests/test_data_multipole.py index 105099bb9..a58ab4865 100644 --- a/tests/unit_tests/test_data_multipole.py +++ b/tests/unit_tests/test_data_multipole.py @@ -49,14 +49,40 @@ def test_export_to_hdf5(tmpdir, u235): def test_from_endf(endf_data): - pytest.importorskip('vectfit') endf_file = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') assert openmc.data.WindowedMultipole.from_endf( - endf_file, log=True, wmp_options={"n_win": 400, "n_cf": 3}) + endf_file, + log=True, + # Keep the test lightweight + vf_options={ + "njoy_error": 5e-3, + "vf_pieces": 1, + "rtol": 5e-2, + "atol": 1e-3, + "orders": [8, 12], + "n_vf_iter": 6, + }, + wmp_options={"n_win": 50, "n_cf": 3, "rtol": 5e-2, "atol": 1e-3}, + ) def test_from_endf_search(endf_data): - pytest.importorskip('vectfit') - endf_file = os.path.join(endf_data, 'neutrons', 'n-095_Am_244.endf') + endf_file = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') assert openmc.data.WindowedMultipole.from_endf( - endf_file, log=True, wmp_options={"search": True, 'rtol':1e-2}) + endf_file, + log=True, + vf_options={ + "njoy_error": 5e-3, + "vf_pieces": 1, + "rtol": 5e-2, + "atol": 1e-3, + "orders": [8, 12], + "n_vf_iter": 6, + }, + wmp_options={ + "search": True, + "rtol": 5e-2, + "search_n_win": 3, + "search_cf_orders": [5, 3], + }, + ) diff --git a/tests/unit_tests/test_vectfit.py b/tests/unit_tests/test_vectfit.py new file mode 100644 index 000000000..f7b2e905d --- /dev/null +++ b/tests/unit_tests/test_vectfit.py @@ -0,0 +1,224 @@ +""" +Initially from Jingang Liang: https://github.com/mit-crpg/vectfit.git +""" + +import numpy as np +import pytest +from openmc.data.vectfit import evaluate, vectfit + + +@pytest.fixture +def ref_poles(): + """Reference poles for real-pole test.""" + return np.array( + [ + 9.709261771920490e02 + 0.0j, + -1.120960794075339e03 + 0.0j, + 1.923889557426567e00 + 7.543700246109742e01j, + 1.923889557426567e00 - 7.543700246109742e01j, + 1.159741300380281e02 + 3.595650922556496e-02j, + 1.159741300380281e02 - 3.595650922556496e-02j, + 1.546932165729394e02 + 8.728391144940301e-02j, + 1.546932165729394e02 - 8.728391144940301e-02j, + 2.280349190818197e02 + 2.814037559718684e-01j, + 2.280349190818197e02 - 2.814037559718684e-01j, + 2.313004772627853e02 + 3.004628477692201e-01j, + 2.313004772627853e02 - 3.004628477692201e-01j, + 2.787470098364861e02 + 3.414179169920170e-01j, + 2.787470098364861e02 - 3.414179169920170e-01j, + 3.570711338764254e02 + 4.485587371149193e-01j, + 3.570711338764254e02 - 4.485587371149193e-01j, + 4.701059001346060e02 + 6.598089307174224e-01j, + 4.701059001346060e02 - 6.598089307174224e-01j, + 7.275819506342254e02 + 1.189678974845038e03j, + 7.275819506342254e02 - 1.189678974845038e03j, + ] + ) + + +@pytest.fixture +def ref_residues(): + """Reference residues for real-pole test.""" + return np.array( + [ + [ + -3.269879776751686e07 + 0.0j, + 1.131087935798761e09 + 0.0j, + 1.634151281869857e04 + 2.251103589277891e05j, + 1.634151281869857e04 - 2.251103589277891e05j, + 3.281792303833561e03 - 1.756079516325274e04j, + 3.281792303833561e03 + 1.756079516325274e04j, + 1.110800880243503e04 - 4.324813594540043e04j, + 1.110800880243503e04 + 4.324813594540043e04j, + 8.812700704117636e04 - 2.256520243571103e05j, + 8.812700704117636e04 + 2.256520243571103e05j, + 5.842090495551535e04 - 1.442159380741478e05j, + 5.842090495551535e04 + 1.442159380741478e05j, + 1.339410514130921e05 - 2.640767909713812e05j, + 1.339410514130921e05 + 2.640767909713812e05j, + 2.211245633333130e05 - 3.222447758311512e05j, + 2.211245633333130e05 + 3.222447758311512e05j, + 4.124430059785149e05 - 4.076023108323907e05j, + 4.124430059785149e05 + 4.076023108323907e05j, + 1.607378314999252e09 - 1.401163320110452e08j, + 1.607378314999252e09 + 1.401163320110452e08j, + ] + ] + ) + + +@pytest.fixture +def vector_test_data(): + """Simple 2-signal test with known poles and residues.""" + Ns = 101 + s = np.linspace(3.0, 7.0, Ns) + poles = [5.0 + 0.1j, 5.0 - 0.1j] + residues = [[0.5 - 11.0j, 0.5 + 11.0j], [1.5 - 20.0j, 1.5 + 20.0j]] + f = np.zeros((2, Ns)) + for i in range(2): + f[i, :] = np.real( + residues[i][0] / (s - poles[0]) + residues[i][1] / (s - poles[1]) + ) + weight = 1.0 / f + init_poles = [3.5 + 0.035j, 3.5 - 0.035j] + return s, poles, residues, f, weight, init_poles + + +@pytest.fixture +def poly_test_data(): + """Test data with rational function plus polynomial terms.""" + Ns = 201 + s = np.linspace(0.0, 5.0, Ns) + poles = [-20.0 + 30.0j, -20.0 - 30.0j] + residues = [[5.0 + 10.0j, 5.0 - 10.0j]] + polys = [[1.0, 2.0, 0.3]] + f = evaluate(s, poles, residues, polys) + weight = 1.0 / f + init_poles = [2.5 + 0.025j, 2.5 - 0.025j] + return s, poles, residues, polys, f, weight, init_poles + + +@pytest.fixture +def real_poles_data(ref_poles, ref_residues): + """Large-scale signal using complex and real poles.""" + Ns = 2000 + s = np.linspace(1.0e-2, 5.0e3, Ns) + f = np.zeros((1, Ns)) + for p, r in zip(ref_poles, ref_residues[0]): + f[0] += (r / (s - p)).real + weight = 1.0 / f + poles = np.linspace(1.1e-2, 4.8e3, 10) + poles = poles + poles * 0.01j + poles = np.sort(np.append(poles, np.conj(poles))) + return s, f, weight, poles + + +@pytest.fixture +def large_test_data(): + """Stress test data with thousands of poles and samples.""" + Ns = 3000 + N = 200 + s = np.linspace(1.0e-2, 5.0e3, Ns) + poles = np.linspace(1.1e-2, 4.8e3, N // 2) + 0.01j * np.linspace( + 1.1e-2, 4.8e3, N // 2 + ) + poles = np.sort(np.append(poles, np.conj(poles))) + residues = np.linspace(1e2, 1e6, N // 2) + 0.5j * np.linspace(1e2, 1e6, N // 2) + residues = np.sort(np.append(residues, np.conj(residues))).reshape((1, N)) + f = np.zeros((1, Ns)) + for p, r in zip(poles, residues[0]): + f[0] += (r / (s - p)).real + weight = 1.0 / f + init_poles = np.linspace(1.2e-2, 4.7e3, N // 2) + 0.01j * np.linspace( + 1.2e-2, 4.7e3, N // 2 + ) + init_poles = np.sort(np.append(init_poles, np.conj(init_poles))) + return s, f, weight, init_poles + + +@pytest.fixture +def eval_test_data(): + """Reference data for evaluating rational + polynomial models.""" + Ns = 101 + s = np.linspace(-5.0, 5.0, Ns) + poles = [-2.0 + 30.0j, -2.0 - 30.0j] + residues = [5.0 + 10.0j, 5.0 - 10.0j] + polys = [1.0, 2.0, 0.3] + return s, poles, residues, polys + + +def test_vector(vector_test_data): + """Test vectfit with vector samples and simple poles. + It is expected to get exact results with one iteration. + """ + s, expected_poles, expected_residues, f, weight, init_poles = vector_test_data + poles, residues, _, fit, _ = vectfit(f, s, init_poles, weight) + assert np.allclose( + np.sort_complex(poles), np.sort_complex(expected_poles), rtol=1e-7 + ) + assert np.allclose(f, evaluate(s, poles, residues), rtol=1e-7) + assert np.allclose(f, fit, rtol=1e-5) + + +def test_poly(poly_test_data): + """Test vectfit with polynomials.""" + s, expected_poles, expected_residues, expected_polys, f, weight, init_poles = ( + poly_test_data + ) + poles, residues, cf, fit, _ = vectfit(f, s, init_poles, weight, n_polys=3) + poles, residues, cf, fit, _ = vectfit(f, s, poles, weight, n_polys=3) + assert np.allclose( + np.sort_complex(poles), np.sort_complex(expected_poles), rtol=1e-5 + ) + assert np.allclose(f, evaluate(s, poles, residues, cf), rtol=1e-5) + assert np.allclose(cf, expected_polys, rtol=1e-5) + assert np.allclose(f, fit, rtol=1e-4) + + +def test_real_poles(real_poles_data, ref_poles, ref_residues): + """Test vectfit with more poles including real poles""" + s, f, weight, poles = real_poles_data + for _ in range(6): + poles, residues, _, fit, _ = vectfit(f, s, poles, weight) + assert np.allclose( + np.sort_complex(poles), np.sort_complex(ref_poles), rtol=1e-5, atol=1e-8 + ) + assert np.allclose(f, evaluate(s, poles, residues), rtol=1e-4) + assert np.allclose(f, fit, rtol=1e-3) + + +def test_large(large_test_data): + """Test vectfit with a large set of poles and samples""" + s, f, weight, init_poles = large_test_data + poles_fit, residues_fit, _, f_fit, _ = vectfit(f, s, init_poles, weight) + assert np.allclose(f, f_fit, rtol=1e-3) + + +def test_evaluate(eval_test_data): + """Test evaluate function""" + s, poles, residues, polys = eval_test_data + + # Single signal, no polynomial + f_ref = np.real(residues[0] / (s - poles[0]) + residues[1] / (s - poles[1])) + f = evaluate(s, poles, residues) + assert np.allclose(f[0], f_ref) + + # Single signal, with polynomial + for n, c in enumerate(polys): + f_ref += c * np.power(s, n) + f = evaluate(s, poles, residues, polys) + assert np.allclose(f[0], f_ref) + + # Multi-signal, multi-residue, multi-poly + poles = [5.0 + 0.1j, 5.0 - 0.1j] + residues = [[0.5 - 11.0j, 0.5 + 11.0j], [1.5 - 20.0j, 1.5 + 20.0j]] + polys = [[1.0, 2.0, 0.3], [4.0, -2.0, -10.0]] + f_ref = np.zeros((2, len(s))) + for i in range(2): + f_ref[i, :] = np.real( + residues[i][0] / (s - poles[0]) + residues[i][1] / (s - poles[1]) + ) + for n, c in enumerate(polys[i]): + f_ref[i, :] += c * np.power(s, n) + f = evaluate(s, poles, residues, polys) + assert np.allclose(f, f_ref) diff --git a/tools/ci/gha-install-vectfit.sh b/tools/ci/gha-install-vectfit.sh deleted file mode 100755 index bd38e1ea8..000000000 --- a/tools/ci/gha-install-vectfit.sh +++ /dev/null @@ -1,46 +0,0 @@ -#!/bin/bash -set -ex - -PYBIND_BRANCH='master' -PYBIND_REPO='https://github.com/pybind/pybind11' - -XTL_BRANCH='0.6.13' -XTL_REPO='https://github.com/xtensor-stack/xtl' - -XTENSOR_BRANCH='0.21.3' -XTENSOR_REPO='https://github.com/xtensor-stack/xtensor' - -XTENSOR_PYTHON_BRANCH='0.24.1' -XTENSOR_PYTHON_REPO='https://github.com/xtensor-stack/xtensor-python' - -XTENSOR_BLAS_BRANCH='0.17.1' -XTENSOR_BLAS_REPO='https://github.com/xtensor-stack/xtensor-blas' - -cd $HOME -git clone -b $PYBIND_BRANCH $PYBIND_REPO -cd pybind11 && mkdir build && cd build && cmake .. && sudo make install -pip install $HOME/pybind11 - -cd $HOME -git clone -b $XTL_BRANCH $XTL_REPO -cd xtl && mkdir build && cd build && cmake .. && sudo make install - -cd $HOME -git clone -b $XTENSOR_BRANCH $XTENSOR_REPO -cd xtensor && mkdir build && cd build && cmake .. && sudo make install - -cd $HOME -git clone -b $XTENSOR_PYTHON_BRANCH $XTENSOR_PYTHON_REPO -cd xtensor-python && mkdir build && cd build && cmake .. && sudo make install - -cd $HOME -git clone -b $XTENSOR_BLAS_BRANCH $XTENSOR_BLAS_REPO -cd xtensor-blas && mkdir build && cd build && cmake .. && sudo make install - -# Install wheel (remove when vectfit supports installation with build isolation) -pip install wheel - -# Install vectfit -cd $HOME -git clone https://github.com/liangjg/vectfit.git -pip install --no-build-isolation ./vectfit diff --git a/tools/ci/gha-install.sh b/tools/ci/gha-install.sh index cccac866c..f405baedd 100755 --- a/tools/ci/gha-install.sh +++ b/tools/ci/gha-install.sh @@ -18,11 +18,6 @@ fi pip install 'ncrystal>=4.1.0' nctool --test -# Install vectfit for WMP generation if needed -if [[ $VECTFIT = 'y' ]]; then - ./tools/ci/gha-install-vectfit.sh -fi - # Install libMesh if needed if [[ $LIBMESH = 'y' ]]; then ./tools/ci/gha-install-libmesh.sh From 96383fcb2bb40da733b55241779ce75d2d9ab9c3 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 11 Feb 2026 23:05:07 +0200 Subject: [PATCH 238/373] More interpolation types in Tabular. (#3413) Co-authored-by: Paul Romano --- include/openmc/math_functions.h | 12 +++ openmc/stats/univariate.py | 155 +++++++++++++++++++++++++------- src/distribution.cpp | 43 +++++++-- src/math_functions.cpp | 18 ++++ tests/unit_tests/test_stats.py | 18 +++- 5 files changed, 201 insertions(+), 45 deletions(-) diff --git a/include/openmc/math_functions.h b/include/openmc/math_functions.h index 0d960c33d..d67b8305e 100644 --- a/include/openmc/math_functions.h +++ b/include/openmc/math_functions.h @@ -201,6 +201,18 @@ std::complex faddeeva(std::complex z); //! \return Derivative of Faddeeva function evaluated at z std::complex w_derivative(std::complex z, int order); +//! Evaluate relative exponential function +//! +//! \param x Real argument +//! \return (exp(x)-1)/x without loss of precision near 0 +double exprel(double x); + +//! Evaluate relative logarithm function +//! +//! \param x Real argument +//! \return log(1+x)/x without loss of precision near 0 +double log1prel(double x); + //! Helper function to get index and interpolation function on an incident //! energy grid //! diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index 94258c833..3d46024a4 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -10,6 +10,7 @@ from warnings import warn import lxml.etree as ET import numpy as np from scipy.integrate import trapezoid +from scipy.special import exprel, hyp1f1, lambertw import scipy import openmc.checkvalue as cv @@ -25,6 +26,16 @@ _INTERPOLATION_SCHEMES = { } +def exprel2(x): + """Evaluate 2*(exp(x)-1-x)/x^2 without loss of precision near 0""" + return hyp1f1(1, 3, x) + + +def log1prel(x): + """Evaluate log(1+x)/x without loss of precision near 0""" + return np.where(np.abs(x) < 1e-16, 1.0, np.log1p(x) / x) + + class Univariate(EqualityMixin, ABC): """Probability distribution of a single random variable. @@ -1299,44 +1310,64 @@ class Tabular(Univariate): c[1:] = p[:x.size-1] * np.diff(x) elif self.interpolation == 'linear-linear': c[1:] = 0.5 * (p[:-1] + p[1:]) * np.diff(x) + elif self.interpolation == "linear-log": + m = np.diff(p) / np.diff(np.log(x)) + c[1:] = p[:-1] * np.diff(x) + m * ( + x[1:] * (np.diff(np.log(x)) - 1.0) + x[:-1] + ) + elif self.interpolation == "log-linear": + m = np.diff(np.log(p)) / np.diff(x) + c[1:] = p[:-1] * np.diff(x) * exprel(m * np.diff(x)) + elif self.interpolation == "log-log": + m = np.diff(np.log(x * p)) / np.diff(np.log(x)) + c[1:] = (x * p)[:-1] * np.diff(np.log(x)) * exprel(m * np.diff(np.log(x))) else: - raise NotImplementedError('Can only generate CDFs for tabular ' - 'distributions using histogram or ' - 'linear-linear interpolation') - + raise NotImplementedError( + f"Cannot generate CDFs for tabular " + f"distributions using {self.interpolation} interpolation" + ) return np.cumsum(c) def mean(self): """Compute the mean of the tabular distribution""" - if self.interpolation == 'linear-linear': - mean = 0.0 - for i in range(1, len(self.x)): - y_min = self.p[i-1] - y_max = self.p[i] - x_min = self.x[i-1] - x_max = self.x[i] - m = (y_max - y_min) / (x_max - x_min) + # use normalized probabilities when computing mean + p = self.p / self.cdf().max() + x = self.x + x_min = x[:-1] + x_max = x[1:] + p_min = p[: x.size - 1] - exp_val = (1./3.) * m * (x_max**3 - x_min**3) - exp_val += 0.5 * m * x_min * (x_min**2 - x_max**2) - exp_val += 0.5 * y_min * (x_max**2 - x_min**2) - mean += exp_val - - elif self.interpolation == 'histogram': - x_l = self.x[:-1] - x_r = self.x[1:] - p_l = self.p[:self.x.size-1] - mean = (0.5 * (x_l + x_r) * (x_r - x_l) * p_l).sum() + if self.interpolation == "linear-linear": + m = np.diff(p) / np.diff(x) + mean = ((1.0 / 3.0) * m * np.diff(x**3) + + 0.5 * (p_min - m * x_min) * np.diff(x**2)).sum() + elif self.interpolation == "linear-log": + m = np.diff(p) / np.diff(np.log(x)) + mean = ( + (1.0 / 4.0) * m * x_min**2 + * ((x_max / x_min)**2 * (2 * np.diff(np.log(x)) - 1) + 1) + + 0.5 * p_min * np.diff(x**2) + ).sum() + elif self.interpolation == "log-linear": + m = np.diff(np.log(p)) / np.diff(x) + mean = (p_min * ( + np.diff(x) ** 2 + * ((0.5 * exprel2(m * np.diff(x)) * (m * np.diff(x) - 1) + 1)) + + np.diff(x) * x_min * exprel(m * np.diff(x))) + ).sum() + elif self.interpolation == "log-log": + m = np.diff(np.log(p)) / np.diff(np.log(x)) + mean = (p_min * x_min**2 * np.diff(np.log(x)) + * exprel((m + 2) * np.diff(np.log(x)))).sum() + elif self.interpolation == "histogram": + mean = (0.5 * (x_min + x_max) * np.diff(x) * p_min).sum() else: - raise NotImplementedError('Can only compute mean for tabular ' - 'distributions using histogram ' - 'or linear-linear interpolation.') - - # Normalize for when integral of distribution is not 1 - mean /= self.integral() - + raise NotImplementedError( + f"Cannot compute mean for tabular " + f"distributions using {self.interpolation} interpolation" + ) return mean def normalize(self): @@ -1395,11 +1426,56 @@ class Tabular(Univariate): quad[quad < 0.0] = 0.0 m[non_zero] = x_i[non_zero] + (np.sqrt(quad) - p_i[non_zero]) / m[non_zero] samples_out = m + elif self.interpolation == "linear-log": + # get variable and probability values for the + # next entry + x_i1 = self.x[cdf_idx + 1] + p_i1 = p[cdf_idx + 1] + # compute slope between entries + m = (p_i1 - p_i) / np.log(x_i1 / x_i) + # set values for zero slope + zero = m == 0.0 + m[zero] = x_i[zero] + (xi[zero] - c_i[zero]) / p_i[zero] + positive = m > 0 + negative = m < 0 + a = p_i / m - 1 + m[positive] = ( + x_i + * ((xi - c_i) / (m * x_i) + a) + / np.real(lambertw((((xi - c_i) / (m * x_i) + a)) * np.exp(a))) + )[positive] + m[negative] = ( + x_i + * ((xi - c_i) / (m * x_i) + a) + / np.real(lambertw((((xi - c_i) / (m * x_i) + a)) * np.exp(a), -1.0)) + )[negative] + samples_out = m + elif self.interpolation == "log-linear": + # get variable and probability values for the + # next entry + x_i1 = self.x[cdf_idx + 1] + p_i1 = p[cdf_idx + 1] + # compute slope between entries + m = np.log(p_i1 / p_i) / (x_i1 - x_i) + f = (xi - c_i) / p_i + + samples_out = x_i + f * log1prel(m * f) + elif self.interpolation == "log-log": + # get variable and probability values for the + # next entry + x_i1 = self.x[cdf_idx + 1] + p_i1 = p[cdf_idx + 1] + # compute slope between entries + m = np.log((x_i1 * p_i1) / (x_i * p_i)) / np.log(x_i1 / x_i) + f = (xi - c_i) / (x_i * p_i) + + samples_out = x_i * np.exp(f * log1prel(m * f)) else: - raise NotImplementedError('Can only sample tabular distributions ' - 'using histogram or ' - 'linear-linear interpolation') + raise NotImplementedError( + f"Cannot sample tabular distributions " + f"for {self.inteprolation} interpolation " + ) assert all(samples_out < self.x[-1]) return samples_out @@ -1497,9 +1573,22 @@ class Tabular(Univariate): return np.sum(np.diff(self.x) * self.p[:self.x.size-1]) elif self.interpolation == 'linear-linear': return trapezoid(self.p, self.x) + elif self.interpolation == "linear-log": + m = np.diff(self.p) / np.diff(np.log(self.x)) + return np.sum( + self.p[:-1] * np.diff(self.x) + + m * (self.x[1:] * (np.diff(np.log(self.x)) - 1.0) + self.x[:-1]) + ) + elif self.interpolation == "log-linear": + m = np.diff(np.log(self.p)) / np.diff(self.x) + return np.sum(self.p[:-1] * np.diff(self.x) * exprel(m * np.diff(self.x))) + elif self.interpolation == "log-log": + m = np.diff(np.log(self.p)) / np.diff(np.log(self.x)) + return np.sum(self.p[:-1] * self.x[:-1] * np.diff(np.log(self.x)) + * exprel((m + 1) * np.diff(np.log(self.x)))) else: raise NotImplementedError( - f'integral() not supported for {self.inteprolation} interpolation') + f'integral() not supported for {self.interpolation} interpolation') class Legendre(Univariate): diff --git a/src/distribution.cpp b/src/distribution.cpp index 537a56171..756b098ed 100644 --- a/src/distribution.cpp +++ b/src/distribution.cpp @@ -401,6 +401,10 @@ Tabular::Tabular(pugi::xml_node node) interp_ = Interpolation::histogram; } else if (temp == "linear-linear") { interp_ = Interpolation::lin_lin; + } else if (temp == "log-linear") { + interp_ = Interpolation::log_lin; + } else if (temp == "log-log") { + interp_ = Interpolation::log_log; } else { openmc::fatal_error( "Unsupported interpolation type for distribution: " + temp); @@ -437,13 +441,6 @@ void Tabular::init( std::copy(x, x + n, std::back_inserter(x_)); std::copy(p, p + n, std::back_inserter(p_)); - // Check interpolation parameter - if (interp_ != Interpolation::histogram && - interp_ != Interpolation::lin_lin) { - openmc::fatal_error("Only histogram and linear-linear interpolation " - "for tabular distribution is supported."); - } - // Calculate cumulative distribution function if (c) { std::copy(c, c + n, std::back_inserter(c_)); @@ -455,6 +452,18 @@ void Tabular::init( c_[i] = c_[i - 1] + p_[i - 1] * (x_[i] - x_[i - 1]); } else if (interp_ == Interpolation::lin_lin) { c_[i] = c_[i - 1] + 0.5 * (p_[i - 1] + p_[i]) * (x_[i] - x_[i - 1]); + } else if (interp_ == Interpolation::log_lin) { + double m = std::log(p_[i] / p_[i - 1]) / (x_[i] - x_[i - 1]); + c_[i] = c_[i - 1] + p_[i - 1] * (x_[i] - x_[i - 1]) * + exprel(m * (x_[i] - x_[i - 1])); + } else if (interp_ == Interpolation::log_log) { + double m = std::log((x_[i] * p_[i]) / (x_[i - 1] * p_[i - 1])) / + std::log(x_[i] / x_[i - 1]); + c_[i] = c_[i - 1] + x_[i - 1] * p_[i - 1] * + std::log(x_[i] / x_[i - 1]) * + exprel(m * std::log(x_[i] / x_[i - 1])); + } else { + UNREACHABLE(); } } } @@ -495,7 +504,7 @@ double Tabular::sample_unbiased(uint64_t* seed) const } else { return x_i; } - } else { + } else if (interp_ == Interpolation::lin_lin) { // Linear-linear interpolation double x_i1 = x_[i + 1]; double p_i1 = p_[i + 1]; @@ -508,6 +517,24 @@ double Tabular::sample_unbiased(uint64_t* seed) const (std::sqrt(std::max(0.0, p_i * p_i + 2 * m * (c - c_i))) - p_i) / m; } + } else if (interp_ == Interpolation::log_lin) { + // Log-linear interpolation + double x_i1 = x_[i + 1]; + double p_i1 = p_[i + 1]; + + double m = std::log(p_i1 / p_i) / (x_i1 - x_i); + double f = (c - c_i) / p_i; + return x_i + f * log1prel(m * f); + } else if (interp_ == Interpolation::log_log) { + // Log-Log interpolation + double x_i1 = x_[i + 1]; + double p_i1 = p_[i + 1]; + + double m = std::log((x_i1 * p_i1) / (x_i * p_i)) / std::log(x_i1 / x_i); + double f = (c - c_i) / (p_i * x_i); + return x_i * std::exp(f * log1prel(m * f)); + } else { + UNREACHABLE(); } } diff --git a/src/math_functions.cpp b/src/math_functions.cpp index 9473f928b..f45165414 100644 --- a/src/math_functions.cpp +++ b/src/math_functions.cpp @@ -919,6 +919,24 @@ std::complex w_derivative(std::complex z, int order) } } +double exprel(double x) +{ + if (std::abs(x) < 1e-16) + return 1.0; + else { + return std::expm1(x) / x; + } +} + +double log1prel(double x) +{ + if (std::abs(x) < 1e-16) + return 1.0; + else { + return std::log1p(x) / x; + } +} + // Helper function to get index and interpolation function on an incident energy // grid void get_energy_index( diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index 507e85743..bdbdaa0f2 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -4,6 +4,7 @@ import numpy as np import pytest import openmc import openmc.stats +from openmc.stats.univariate import _INTERPOLATION_SCHEMES from scipy.integrate import trapezoid from tests.unit_tests import assert_sample_mean @@ -273,7 +274,7 @@ def test_watt(): @pytest.mark.flaky(reruns=1) def test_tabular(): # test linear-linear sampling - x = np.array([0.0, 5.0, 7.0, 10.0]) + x = np.array([0.001, 5.0, 7.0, 10.0]) p = np.array([10.0, 20.0, 5.0, 6.0]) d = openmc.stats.Tabular(x, p, 'linear-linear') n_samples = 100_000 @@ -281,9 +282,12 @@ def test_tabular(): assert_sample_mean(samples, d.mean()) assert np.all(weights == 1.0) - # test linear-linear normalization - d.normalize() - assert d.integral() == pytest.approx(1.0) + for scheme in _INTERPOLATION_SCHEMES: + # test sampling + d = openmc.stats.Tabular(x, p, scheme) + n_samples = 100_000 + samples = d.sample(n_samples)[0] + assert_sample_mean(samples, d.mean()) # test histogram sampling d = openmc.stats.Tabular(x, p, interpolation='histogram') @@ -291,6 +295,12 @@ def test_tabular(): assert_sample_mean(samples, d.mean()) assert np.all(weights == 1.0) + # Multiplying the probabilities should preserve the mean but change the integral + d2 = openmc.stats.Tabular(x, p*2, interpolation='histogram') + assert d2.mean() == pytest.approx(d.mean()) + assert d2.integral() == pytest.approx(2.0*d.integral()) + + # Normalizing should result in an integral of 1 d.normalize() assert d.integral() == pytest.approx(1.0) From 26b13083f3c585a95ab6f3bfa8a961cbc9008725 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 12 Feb 2026 06:58:00 +0100 Subject: [PATCH 239/373] Use `gnds_name` and `zam` from endf package (#3796) --- openmc/data/data.py | 60 +++------------------------------------------ 1 file changed, 4 insertions(+), 56 deletions(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index 03d67d7a9..c22e54e7d 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -7,7 +7,10 @@ from math import sqrt, log from warnings import warn from endf.data import (ATOMIC_NUMBER, ATOMIC_SYMBOL, ELEMENT_SYMBOL, - EV_PER_MEV, K_BOLTZMANN) + EV_PER_MEV, K_BOLTZMANN, gnds_name, zam) + +gnds_name.__module__ = __name__ +zam.__module__ = __name__ # Isotopic abundances from Meija J, Coplen T B, et al, "Isotopic compositions # of the elements 2013 (IUPAC Technical Report)", Pure. Appl. Chem. 88 (3), @@ -217,9 +220,6 @@ NEUTRON_MASS = 1.00866491595 # Used in atomic_mass function as a cache _ATOMIC_MASS: dict[str, float] = {} -# Regex for GNDS nuclide names (used in zam function) -_GNDS_NAME_RE = re.compile(r'([A-Zn][a-z]*)(\d+)((?:_[em]\d+)?)') - # Used in half_life function as a cache _HALF_LIFE: dict[str, float] = {} _LOG_TWO = log(2.0) @@ -456,33 +456,6 @@ def water_density(temperature, pressure=0.1013): return coeff / pi / gamma1_pi -def gnds_name(Z, A, m=0): - """Return nuclide name using GNDS convention - - .. versionchanged:: 0.14.0 - Function name changed from ``gnd_name`` to ``gnds_name`` - - Parameters - ---------- - Z : int - Atomic number - A : int - Mass number - m : int, optional - Metastable state - - Returns - ------- - str - Nuclide name in GNDS convention, e.g., 'Am242_m1' - - """ - if m > 0: - return f'{ATOMIC_SYMBOL[Z]}{A}_m{m}' - return f'{ATOMIC_SYMBOL[Z]}{A}' - - - def _get_element_symbol(element: str) -> str: if len(element) > 2: symbol = ELEMENT_SYMBOL.get(element.lower()) @@ -525,28 +498,3 @@ def isotopes(element: str) -> list[tuple[str, float]]: return result -def zam(name): - """Return tuple of (atomic number, mass number, metastable state) - - Parameters - ---------- - name : str - Name of nuclide using GNDS convention, e.g., 'Am242_m1' - - Returns - ------- - 3-tuple of int - Atomic number, mass number, and metastable state - - """ - try: - symbol, A, state = _GNDS_NAME_RE.fullmatch(name).groups() - except AttributeError: - raise ValueError(f"'{name}' does not appear to be a nuclide name in " - "GNDS format") - - if symbol not in ATOMIC_NUMBER: - raise ValueError(f"'{symbol}' is not a recognized element symbol") - - metastable = int(state[2:]) if state else 0 - return (ATOMIC_NUMBER[symbol], int(A), metastable) From 8d0fe6c71d4c41ba039d9d1f36fcf55a4a8f8833 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 12 Feb 2026 11:11:28 +0100 Subject: [PATCH 240/373] making use of sum_rules in endf package (#3799) --- openmc/data/endf.py | 19 +------------------ 1 file changed, 1 insertion(+), 18 deletions(-) diff --git a/openmc/data/endf.py b/openmc/data/endf.py index bccd6b36b..1ac07a651 100644 --- a/openmc/data/endf.py +++ b/openmc/data/endf.py @@ -12,6 +12,7 @@ import re from .data import gnds_name from .function import Tabulated1D +from endf.incident_neutron import SUM_RULES from endf.records import ( float_endf, py_float_endf, @@ -63,24 +64,6 @@ _SUBLIBRARY = { 20040: 'Incident-alpha data' } -SUM_RULES = {1: [2, 3], - 3: [4, 5, 11, 16, 17, 22, 23, 24, 25, 27, 28, 29, 30, 32, 33, 34, 35, - 36, 37, 41, 42, 44, 45, 152, 153, 154, 156, 157, 158, 159, 160, - 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, - 173, 174, 175, 176, 177, 178, 179, 180, 181, 183, 184, 185, - 186, 187, 188, 189, 190, 194, 195, 196, 198, 199, 200], - 4: list(range(50, 92)), - 16: list(range(875, 892)), - 18: [19, 20, 21, 38], - 27: [18, 101], - 101: [102, 103, 104, 105, 106, 107, 108, 109, 111, 112, 113, 114, - 115, 116, 117, 155, 182, 191, 192, 193, 197], - 103: list(range(600, 650)), - 104: list(range(650, 700)), - 105: list(range(700, 750)), - 106: list(range(750, 800)), - 107: list(range(800, 850))} - def get_evaluations(filename): """Return a list of all evaluations within an ENDF file. From a3426cf833c1e6b95efa3bd077a13677fa88429d Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Thu, 12 Feb 2026 06:30:31 -0600 Subject: [PATCH 241/373] Fix weight windows regression test (#3798) --- .../weightwindows/inputs_true.dat | 22 +- .../weightwindows/results_true.dat | 2 +- tests/regression_tests/weightwindows/test.py | 13 +- tests/regression_tests/weightwindows/ww_n.txt | 314 +++++++-------- tests/regression_tests/weightwindows/ww_p.txt | 372 +++++++++--------- 5 files changed, 359 insertions(+), 364 deletions(-) diff --git a/tests/regression_tests/weightwindows/inputs_true.dat b/tests/regression_tests/weightwindows/inputs_true.dat index eb9393179..aa7a0379d 100644 --- a/tests/regression_tests/weightwindows/inputs_true.dat +++ b/tests/regression_tests/weightwindows/inputs_true.dat @@ -4,7 +4,6 @@ - @@ -14,14 +13,9 @@ - - - - - @@ -32,7 +26,7 @@ fixed source - 200 + 500 2 @@ -47,8 +41,8 @@ 2 neutron 0.0 0.5 20000000.0 - -1.0 0.007673145137236567 6.542700644645627e-07 0.0017541380096893788 0.0007245451610090619 7.476545089278482e-06 2.253382683081525e-06 2.1040609012865134e-05 0.08285899874014539 -1.0 1.0262431550731535e-13 3.3164825349503764e-16 0.0064803314120165335 3.5981031766416143e-06 -1.0 1.6205064883026195e-11 1.7770136411255912e-05 0.0001670700632870335 4.323138781337963e-05 -1.0 -1.0 6.922231352729155e-05 0.06550426960512012 -1.0 2.5639656866250453e-06 1.4508262073256659e-13 -1.0 -1.0 0.0009127050763987511 3.8523247550378815e-12 -1.0 0.0008175033526488423 -1.0 0.015148978428271613 2.5157355790201773e-07 2.1612150425221703e-06 1.3181562352445092e-10 2.9282097947816224e-05 2.762955748645507e-05 2.936268747135548e-14 1.6859219614058024e-19 3.937160538176268e-07 2.6011787393916806e-06 0.001570829313580841 -1.0 1.7041669224797384e-09 1.6421491993751715e-11 0.4899999304038166 6.948292975998466e-07 -1.0 -1.0 0.08657573566388353 0.006639379668946672 1.681305446488884e-11 2.2487617828938326e-05 4.109066205029878e-05 0.08288806458368345 -1.0 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a/tests/regression_tests/weightwindows/results_true.dat b/tests/regression_tests/weightwindows/results_true.dat index 122c5d890..897089e05 100644 --- a/tests/regression_tests/weightwindows/results_true.dat +++ b/tests/regression_tests/weightwindows/results_true.dat @@ -1 +1 @@ -5df0c08573ccee3fd3495c877c7dc0c4b69c245faf8473b848c89fb837dea7fd437936ffebeb6455c793e66046c46eb0ad6941cc5ef1699fc5fc8a7fcb9b5a0c \ No newline at end of file +a4a3ccca43666e2ca1e71800201b152cca20c387b93d67522c5339807348dcee5cada9acbed3238f37e2e86e76b374b06988742f07d4ea1b413e4e75d0c180b1 \ No newline at end of file diff --git a/tests/regression_tests/weightwindows/test.py b/tests/regression_tests/weightwindows/test.py index cfb651338..c22ca1b75 100644 --- a/tests/regression_tests/weightwindows/test.py +++ b/tests/regression_tests/weightwindows/test.py @@ -7,7 +7,6 @@ from openmc.stats import Discrete, Point from tests.testing_harness import HashedPyAPITestHarness - @pytest.fixture def model(): model = openmc.Model() @@ -16,7 +15,6 @@ def model(): m4 = openmc.Material() m4.set_density('g/cc', 2.3) m4.add_nuclide('H1', 0.168018676) - m4.add_nuclide("H2", 1.93244e-05) m4.add_nuclide("O16", 0.561814465) m4.add_nuclide("O17", 0.00021401) m4.add_nuclide("Na23", 0.021365) @@ -26,14 +24,9 @@ def model(): m4.add_nuclide("Si30", 0.006273944) m4.add_nuclide("Ca40", 0.018026179) m4.add_nuclide("Ca42", 0.00012031) - m4.add_nuclide("Ca43", 2.51033e-05) m4.add_nuclide("Ca44", 0.000387892) - m4.add_nuclide("Ca46", 7.438e-07) - m4.add_nuclide("Ca48", 3.47727e-05) m4.add_nuclide("Fe54", 0.000248179) m4.add_nuclide("Fe56", 0.003895875) - m4.add_nuclide("Fe57", 8.99727e-05) - m4.add_nuclide("Fe58", 1.19737e-05) s0 = openmc.Sphere(r=240) s1 = openmc.Sphere(r=250, boundary_type='vacuum') @@ -46,10 +39,12 @@ def model(): # settings settings = model.settings settings.run_mode = 'fixed source' - settings.particles = 200 + settings.particles = 500 settings.batches = 2 settings.max_history_splits = 200 settings.photon_transport = True + settings.weight_window_checkpoints = {'surface': True, + 'collision': True} space = Point((0.001, 0.001, 0.001)) energy = Discrete([14E6], [1.0]) @@ -93,6 +88,7 @@ def model(): None, 10.0, e_bnds, + 'neutron', max_lower_bound_ratio=1.5) ww_p = openmc.WeightWindows(ww_mesh, @@ -100,6 +96,7 @@ def model(): None, 10.0, e_bnds, + 'photon', max_lower_bound_ratio=1.5) model.settings.weight_windows = [ww_n, ww_p] diff --git a/tests/regression_tests/weightwindows/ww_n.txt b/tests/regression_tests/weightwindows/ww_n.txt index dbb49537b..36d7673c6 100644 --- a/tests/regression_tests/weightwindows/ww_n.txt +++ b/tests/regression_tests/weightwindows/ww_n.txt @@ -10,43 +10,30 @@ -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -7.695031155172815952e-14 -1.000000000000000000e+00 -7.476545089278482294e-06 -1.000000000000000000e+00 -2.161215042522170282e-06 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 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+-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 From 8198e6021dae83e4e9519108ca1483ad656f06a4 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 12 Feb 2026 10:25:56 -0600 Subject: [PATCH 242/373] Add truncated normal distribution support (#3761) --- .../parameterized_source_ring.cpp | 4 +- include/openmc/distribution.h | 27 +++-- include/openmc/math_functions.h | 10 ++ openmc/stats/univariate.py | 105 +++++++++++++++--- src/distribution.cpp | 74 +++++++++++- src/math_functions.cpp | 7 ++ tests/cpp_unit_tests/test_distribution.cpp | 100 +++++++++++++++++ tests/unit_tests/test_stats.py | 86 ++++++++++++++ 8 files changed, 385 insertions(+), 28 deletions(-) diff --git a/examples/parameterized_custom_source/parameterized_source_ring.cpp b/examples/parameterized_custom_source/parameterized_source_ring.cpp index a983414f1..9756e1b97 100644 --- a/examples/parameterized_custom_source/parameterized_source_ring.cpp +++ b/examples/parameterized_custom_source/parameterized_source_ring.cpp @@ -1,5 +1,5 @@ -#include // for M_PI -#include // for unique_ptr +#include +#include #include #include "openmc/particle.h" diff --git a/include/openmc/distribution.h b/include/openmc/distribution.h index 80fe70bae..cd81d8801 100644 --- a/include/openmc/distribution.h +++ b/include/openmc/distribution.h @@ -265,23 +265,29 @@ private: }; //============================================================================== -//! Normal distributions with form 1/2*std_dev*sqrt(pi) exp -//! (-(e-E0)/2*std_dev)^2 +//! Normal distribution with optional truncation bounds. +//! +//! The standard normal PDF is 1/(sqrt(2*pi)*sigma) * +//! exp(-(x-mu)^2/(2*sigma^2)). When truncated to [lower, upper], the PDF is +//! renormalized so that it integrates to 1 over the truncation interval. //============================================================================== class Normal : public Distribution { public: explicit Normal(pugi::xml_node node); - Normal(double mean_value, double std_dev) - : mean_value_ {mean_value}, std_dev_ {std_dev} {}; + Normal(double mean_value, double std_dev, double lower = -INFTY, + double upper = INFTY); //! Evaluate probability density, f(x), at a point //! \param x Point to evaluate f(x) - //! \return f(x) + //! \return f(x), accounting for truncation normalization double evaluate(double x) const override; double mean_value() const { return mean_value_; } double std_dev() const { return std_dev_; } + double lower() const { return lower_; } + double upper() const { return upper_; } + bool is_truncated() const { return is_truncated_; } protected: //! Sample a value (unbiased) from the distribution @@ -290,8 +296,15 @@ protected: double sample_unbiased(uint64_t* seed) const override; private: - double mean_value_; //!< middle of distribution [eV] - double std_dev_; //!< standard deviation [eV] + double mean_value_; //!< Mean of distribution + double std_dev_; //!< Standard deviation + double lower_; //!< Lower truncation bound (default: -INFTY) + double upper_; //!< Upper truncation bound (default: +INFTY) + bool is_truncated_; //!< True if bounds are finite + double norm_factor_; //!< Normalization factor for truncated distribution + + //! Compute normalization factor for truncated distribution + void compute_normalization(); }; //============================================================================== diff --git a/include/openmc/math_functions.h b/include/openmc/math_functions.h index d67b8305e..dcc0e21fe 100644 --- a/include/openmc/math_functions.h +++ b/include/openmc/math_functions.h @@ -223,5 +223,15 @@ double log1prel(double x); void get_energy_index( const vector& energies, double E, int& i, double& f); +//============================================================================== +//! Calculate the cumulative distribution function of the standard normal +//! distribution at a given value. +//! +//! \param z The value at which to evaluate the CDF +//! \return Phi(z) = P(X <= z) for X ~ N(0,1) +//============================================================================== + +double standard_normal_cdf(double z); + } // namespace openmc #endif // OPENMC_MATH_FUNCTIONS_H diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index 3d46024a4..c6ce217fb 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -1049,18 +1049,27 @@ class Watt(Univariate): class Normal(Univariate): - r"""Normally distributed sampling. + r"""Normally distributed sampling with optional truncation. - The Normal Distribution is characterized by two parameters - :math:`\mu` and :math:`\sigma` and has density function - :math:`p(X) dX = 1/(\sqrt{2\pi}\sigma) e^{-(X-\mu)^2/(2\sigma^2)}` + The normal distribution is characterized by parameters :math:`\mu` and + :math:`\sigma` and has density function :math:`p(X) = 1/(\sqrt{2\pi}\sigma) + e^{-(X-\mu)^2/(2\sigma^2)}`. When truncated to the interval [lower, upper], + the distribution is renormalized so that the PDF integrates to 1 over the + truncation interval. + + .. versionchanged:: 0.15.4 + Added optional truncation bounds via `lower` and `upper` parameters. Parameters ---------- mean_value : float - Mean value of the distribution + Mean value of the distribution std_dev : float Standard deviation of the Normal distribution + lower : float, optional + Lower truncation bound. Defaults to -infinity (no lower bound). + upper : float, optional + Upper truncation bound. Defaults to +infinity (no upper bound). bias : openmc.stats.Univariate, optional Distribution for biased sampling. @@ -1070,6 +1079,10 @@ class Normal(Univariate): Mean of the Normal distribution std_dev : float Standard deviation of the Normal distribution + lower : float + Lower truncation bound + upper : float + Upper truncation bound support : tuple of float A 2-tuple (lower, upper) defining the interval over which the distribution is nonzero-valued @@ -1077,12 +1090,18 @@ class Normal(Univariate): Distribution for biased sampling """ - def __init__(self, mean_value, std_dev, bias: Univariate | None = None): + def __init__(self, mean_value, std_dev, lower=-np.inf, upper=np.inf, + bias: Univariate | None = None): self.mean_value = mean_value self.std_dev = std_dev + self.lower = lower + self.upper = upper + self._compute_normalization() super().__init__(bias) def __len__(self): + if self._is_truncated: + return 4 return 2 @property @@ -1104,16 +1123,69 @@ class Normal(Univariate): cv.check_greater_than('Normal std_dev', std_dev, 0.0) self._std_dev = std_dev + @property + def lower(self): + return self._lower + + @lower.setter + def lower(self, lower): + cv.check_type('Normal lower bound', lower, Real) + self._lower = lower + + @property + def upper(self): + return self._upper + + @upper.setter + def upper(self, upper): + cv.check_type('Normal upper bound', upper, Real) + self._upper = upper + + def _compute_normalization(self): + """Compute normalization factor for truncated distribution.""" + # Check if truncation bounds are finite + self._is_truncated = (self._lower > -np.inf or self._upper < np.inf) + + if self._lower >= self._upper: + raise ValueError("Normal distribution lower bound must be less " + "than upper bound.") + + if self._is_truncated: + alpha = (self._lower - self._mean_value) / self._std_dev + beta = (self._upper - self._mean_value) / self._std_dev + cdf_diff = scipy.stats.norm.cdf(beta) - scipy.stats.norm.cdf(alpha) + if cdf_diff <= 0: + raise ValueError("Truncation bounds exclude entire distribution") + self._norm_factor = 1.0 / cdf_diff + else: + self._norm_factor = 1.0 + @property def support(self): - return (-np.inf, np.inf) + return (self._lower, self._upper) def _sample_unbiased(self, n_samples=1, seed=None): rng = np.random.RandomState(seed) - return rng.normal(self.mean_value, self.std_dev, n_samples) + if not self._is_truncated: + return rng.normal(self.mean_value, self.std_dev, n_samples) + else: + # Use scipy's truncated normal for efficient direct sampling + a = (self._lower - self._mean_value) / self._std_dev + b = (self._upper - self._mean_value) / self._std_dev + return scipy.stats.truncnorm.rvs( + a, b, loc=self._mean_value, scale=self._std_dev, + size=n_samples, random_state=rng + ) def evaluate(self, x): - return scipy.stats.norm.pdf(x, self.mean_value, self.std_dev) + """Evaluate PDF at x, returning normalized value for truncated dist.""" + x = np.asarray(x) + f = scipy.stats.norm.pdf(x, self.mean_value, self.std_dev) + if self._is_truncated: + # PDF is zero outside bounds + in_bounds = (x >= self._lower) & (x <= self._upper) + f = np.where(in_bounds, f * self._norm_factor, 0.0) + return f def to_xml_element(self, element_name: str): """Return XML representation of the Normal distribution @@ -1126,12 +1198,16 @@ class Normal(Univariate): Returns ------- element : lxml.etree._Element - XML element containing Watt distribution data + XML element containing Normal distribution data """ element = ET.Element(element_name) element.set("type", "normal") - element.set("parameters", f'{self.mean_value} {self.std_dev}') + if self._is_truncated: + element.set("parameters", + f'{self.mean_value} {self.std_dev} {self.lower} {self.upper}') + else: + element.set("parameters", f'{self.mean_value} {self.std_dev}') self._append_bias_to_xml(element) return element @@ -1152,7 +1228,10 @@ class Normal(Univariate): """ params = get_elem_list(elem, "parameters", float) bias_dist = cls._read_bias_from_xml(elem) - return cls(*map(float, params), bias=bias_dist) + if len(params) == 4: + return cls(params[0], params[1], params[2], params[3], bias=bias_dist) + else: + return cls(params[0], params[1], bias=bias_dist) def muir(e0: float, m_rat: float, kt: float, bias: Univariate | None = None): @@ -1184,7 +1263,7 @@ def muir(e0: float, m_rat: float, kt: float, bias: Univariate | None = None): """ # https://permalink.lanl.gov/object/tr?what=info:lanl-repo/lareport/LA-05411-MS std_dev = sqrt(2 * e0 * kt / m_rat) - return Normal(e0, std_dev, bias) + return Normal(e0, std_dev, bias=bias) # Retain deprecated name for the time being diff --git a/src/distribution.cpp b/src/distribution.cpp index 756b098ed..c722d0366 100644 --- a/src/distribution.cpp +++ b/src/distribution.cpp @@ -363,30 +363,92 @@ double Watt::evaluate(double x) const //============================================================================== // Normal implementation //============================================================================== + +Normal::Normal(double mean_value, double std_dev, double lower, double upper) + : mean_value_ {mean_value}, std_dev_ {std_dev}, lower_ {lower}, upper_ {upper} +{ + compute_normalization(); +} + Normal::Normal(pugi::xml_node node) { auto params = get_node_array(node, "parameters"); - if (params.size() != 2) { + if (params.size() != 2 && params.size() != 4) { openmc::fatal_error("Normal energy distribution must have two " - "parameters specified."); + "parameters (mean, std_dev) or four parameters " + "(mean, std_dev, lower, upper) specified."); } mean_value_ = params.at(0); std_dev_ = params.at(1); + // Optional truncation bounds + if (params.size() == 4) { + lower_ = params.at(2); + upper_ = params.at(3); + } else { + lower_ = -INFTY; + upper_ = INFTY; + } + + compute_normalization(); read_bias_from_xml(node); } +void Normal::compute_normalization() +{ + // Validate bounds + if (lower_ >= upper_) { + openmc::fatal_error( + "Normal distribution lower bound must be less than upper bound."); + } + + // Check if truncation bounds are finite + is_truncated_ = (lower_ > -INFTY || upper_ < INFTY); + + if (is_truncated_) { + double alpha = (lower_ - mean_value_) / std_dev_; + double beta = (upper_ - mean_value_) / std_dev_; + double cdf_diff = standard_normal_cdf(beta) - standard_normal_cdf(alpha); + + if (cdf_diff <= 0.0) { + openmc::fatal_error( + "Normal distribution truncation bounds exclude entire distribution."); + } + norm_factor_ = 1.0 / cdf_diff; + } else { + norm_factor_ = 1.0; + } +} + double Normal::sample_unbiased(uint64_t* seed) const { - return normal_variate(mean_value_, std_dev_, seed); + if (!is_truncated_) { + return normal_variate(mean_value_, std_dev_, seed); + } + + // Rejection sampling for truncated normal + double x; + do { + x = normal_variate(mean_value_, std_dev_, seed); + } while (x < lower_ || x > upper_); + return x; } double Normal::evaluate(double x) const { - return (1.0 / (std::sqrt(2.0 / PI) * std_dev_)) * - std::exp(-(std::pow((x - mean_value_), 2.0)) / - (2.0 * std::pow(std_dev_, 2.0))); + // Return 0 outside truncation bounds + if (x < lower_ || x > upper_) { + return 0.0; + } + + // Standard normal PDF value + double pdf = (1.0 / (std::sqrt(2.0 * PI) * std_dev_)) * + std::exp(-std::pow((x - mean_value_), 2.0) / + (2.0 * std::pow(std_dev_, 2.0))); + + // Apply normalization for truncation + return pdf * norm_factor_; } //============================================================================== diff --git a/src/math_functions.cpp b/src/math_functions.cpp index f45165414..81f08fa04 100644 --- a/src/math_functions.cpp +++ b/src/math_functions.cpp @@ -95,6 +95,13 @@ double t_percentile(double p, int df) return t; } +double standard_normal_cdf(double z) +{ + // Use the complementary error function to compute the standard normal CDF + // Phi(z) = 0.5 * (1 + erf(z / sqrt(2))) = 0.5 * erfc(-z / sqrt(2)) + return 0.5 * std::erfc(-z / std::sqrt(2.0)); +} + void calc_pn_c(int n, double x, double pnx[]) { pnx[0] = 1.; diff --git a/tests/cpp_unit_tests/test_distribution.cpp b/tests/cpp_unit_tests/test_distribution.cpp index f7c480c8d..e46088a63 100644 --- a/tests/cpp_unit_tests/test_distribution.cpp +++ b/tests/cpp_unit_tests/test_distribution.cpp @@ -92,3 +92,103 @@ TEST_CASE("Test construction of SpatialBox with parameters") REQUIRE(box.upper_right() == openmc::Position {30, 15, 5}); REQUIRE_FALSE(box.only_fissionable()); } + +TEST_CASE("Test Normal distribution") +{ + // Test untruncated normal distribution + openmc::Normal normal_unbounded(0.0, 1.0); + + // Check PDF at mean (should be 1/sqrt(2*pi) ≈ 0.3989) + REQUIRE_THAT( + normal_unbounded.evaluate(0.0), Catch::Matchers::WithinRel(0.3989, 0.001)); + + // Check that it's not truncated + REQUIRE_FALSE(normal_unbounded.is_truncated()); + + // Check accessors + REQUIRE(normal_unbounded.mean_value() == 0.0); + REQUIRE(normal_unbounded.std_dev() == 1.0); + REQUIRE(normal_unbounded.lower() == -openmc::INFTY); + REQUIRE(normal_unbounded.upper() == openmc::INFTY); +} + +TEST_CASE("Test truncated Normal distribution") +{ + // Create a truncated normal: mean=0, std=1, bounds=[-1, 1] + openmc::Normal normal_truncated(0.0, 1.0, -1.0, 1.0); + + // Check that it's truncated + REQUIRE(normal_truncated.is_truncated()); + + // Check accessors + REQUIRE(normal_truncated.lower() == -1.0); + REQUIRE(normal_truncated.upper() == 1.0); + + // PDF should be zero outside bounds + REQUIRE(normal_truncated.evaluate(-2.0) == 0.0); + REQUIRE(normal_truncated.evaluate(2.0) == 0.0); + + // PDF inside bounds should be higher than untruncated (due to + // renormalization) + openmc::Normal normal_unbounded(0.0, 1.0); + REQUIRE(normal_truncated.evaluate(0.0) > normal_unbounded.evaluate(0.0)); + + // The truncated PDF at mean should be approximately 0.3989 / 0.6827 ≈ 0.584 + // (0.6827 is the probability mass of N(0,1) in [-1,1]) + REQUIRE_THAT( + normal_truncated.evaluate(0.0), Catch::Matchers::WithinRel(0.584, 0.01)); +} + +TEST_CASE("Test truncated Normal sampling") +{ + constexpr int n_samples = 10000; + openmc::Normal normal_truncated(0.0, 1.0, -1.0, 1.0); + uint64_t seed = openmc::init_seed(0, 0); + + // Sample and verify all samples are within bounds + for (int i = 0; i < n_samples; ++i) { + auto [x, w] = normal_truncated.sample(&seed); + REQUIRE(x >= -1.0); + REQUIRE(x <= 1.0); + REQUIRE(w == 1.0); // Unbiased sampling should have weight 1 + } +} + +TEST_CASE("Test one-sided truncated Normal") +{ + // Test lower-bounded only (positive half-normal) + openmc::Normal lower_bounded(0.0, 1.0, 0.0, openmc::INFTY); + REQUIRE(lower_bounded.is_truncated()); + REQUIRE(lower_bounded.evaluate(-1.0) == 0.0); + REQUIRE(lower_bounded.evaluate(1.0) > 0.0); + + // PDF at 0 should be approximately 2 * 0.3989 ≈ 0.798 (half-normal) + REQUIRE_THAT( + lower_bounded.evaluate(0.0), Catch::Matchers::WithinRel(0.798, 0.01)); + + // Test upper-bounded only + openmc::Normal upper_bounded(0.0, 1.0, -openmc::INFTY, 0.0); + REQUIRE(upper_bounded.is_truncated()); + REQUIRE(upper_bounded.evaluate(1.0) == 0.0); + REQUIRE(upper_bounded.evaluate(-1.0) > 0.0); +} + +TEST_CASE("Test Normal XML constructor with truncation") +{ + // XML doc node for truncated Normal + pugi::xml_document doc; + pugi::xml_node energy = doc.append_child("energy"); + energy.append_child("type") + .append_child(pugi::node_pcdata) + .set_value("normal"); + energy.append_child("parameters") + .append_child(pugi::node_pcdata) + .set_value("1.0e6 1.0e5 0.8e6 1.2e6"); + + openmc::Normal dist(energy); + REQUIRE(dist.mean_value() == 1.0e6); + REQUIRE(dist.std_dev() == 1.0e5); + REQUIRE(dist.lower() == 0.8e6); + REQUIRE(dist.upper() == 1.2e6); + REQUIRE(dist.is_truncated()); +} diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index bdbdaa0f2..b9d9c4e1f 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -591,6 +591,92 @@ def test_normal(): assert np.all(weights != 1.0) +@pytest.mark.flaky(reruns=1) +def test_normal_truncated(): + mean = 10.0 + std_dev = 2.0 + lower = 6.0 + upper = 14.0 + + d = openmc.stats.Normal(mean, std_dev, lower, upper) + + # Check attributes + assert d.mean_value == pytest.approx(mean) + assert d.std_dev == pytest.approx(std_dev) + assert d.lower == pytest.approx(lower) + assert d.upper == pytest.approx(upper) + assert len(d) == 4 + assert d.support == (lower, upper) + + # Test XML round-trip + elem = d.to_xml_element('distribution') + assert elem.attrib['type'] == 'normal' + params = elem.attrib['parameters'].split() + assert len(params) == 4 + + d2 = openmc.stats.Normal.from_xml_element(elem) + assert d2.mean_value == pytest.approx(mean) + assert d2.std_dev == pytest.approx(std_dev) + assert d2.lower == pytest.approx(lower) + assert d2.upper == pytest.approx(upper) + + # Test PDF evaluation + # PDF should be zero outside bounds + assert d.evaluate(lower - 1.0) == 0.0 + assert d.evaluate(upper + 1.0) == 0.0 + + # PDF should be positive inside bounds + assert d.evaluate(mean) > 0.0 + + # PDF should be higher than untruncated at the mean (due to renormalization) + d_unbounded = openmc.stats.Normal(mean, std_dev) + assert d.evaluate(mean) > d_unbounded.evaluate(mean) + + # Verify that PDF integrates to approximately 1 + x = np.linspace(lower, upper, 1000) + integral = trapezoid(d.evaluate(x), x) + assert integral == pytest.approx(1.0, rel=0.01) + + # Sample truncated distribution + n_samples = 10_000 + samples, weights = d.sample(n_samples) + + # All samples should be within bounds + assert np.all(samples >= lower) + assert np.all(samples <= upper) + + # Weights should all be 1 (no biasing) + assert np.all(weights == 1.0) + + +def test_normal_truncated_one_sided(): + # Test lower-bounded only (positive half-normal centered at 0) + d_lower = openmc.stats.Normal(0.0, 1.0, lower=0.0) + assert d_lower.lower == 0.0 + assert d_lower.upper == np.inf + assert d_lower.evaluate(-1.0) == 0.0 + assert d_lower.evaluate(1.0) > 0.0 + + # PDF at 0 should be approximately 2 * 0.3989 ≈ 0.798 (half-normal) + assert d_lower.evaluate(0.0) == pytest.approx(0.798, rel=0.01) + + # Test upper-bounded only + d_upper = openmc.stats.Normal(0.0, 1.0, upper=0.0) + assert d_upper.lower == -np.inf + assert d_upper.upper == 0.0 + assert d_upper.evaluate(1.0) == 0.0 + assert d_upper.evaluate(-1.0) > 0.0 + + +def test_normal_truncated_errors(): + # Invalid bounds (lower >= upper) + with pytest.raises(ValueError): + openmc.stats.Normal(0.0, 1.0, lower=1.0, upper=0.0) + + with pytest.raises(ValueError): + openmc.stats.Normal(0.0, 1.0, lower=1.0, upper=1.0) + + @pytest.mark.flaky(reruns=1) def test_muir(): mean = 10.0 From 4e5deed0ccb9cfaa03941b8b396578d3d84224e3 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 13 Feb 2026 04:25:49 +0100 Subject: [PATCH 243/373] Using ```_LIBRARY``` and ```_SUBLIBRARY``` from endf package (#3804) --- openmc/data/endf.py | 28 +--------------------------- 1 file changed, 1 insertion(+), 27 deletions(-) diff --git a/openmc/data/endf.py b/openmc/data/endf.py index 1ac07a651..73ae210b6 100644 --- a/openmc/data/endf.py +++ b/openmc/data/endf.py @@ -12,6 +12,7 @@ import re from .data import gnds_name from .function import Tabulated1D +from endf.material import _LIBRARY, _SUBLIBRARY from endf.incident_neutron import SUM_RULES from endf.records import ( float_endf, @@ -38,33 +39,6 @@ def get_tab1_record(file_obj): return params, Tabulated1D(tab.x, tab.y, tab.breakpoints, tab.interpolation) -_LIBRARY = {0: 'ENDF/B', 1: 'ENDF/A', 2: 'JEFF', 3: 'EFF', - 4: 'ENDF/B High Energy', 5: 'CENDL', 6: 'JENDL', - 17: 'TENDL', 18: 'ROSFOND', 21: 'SG-21', 31: 'INDL/V', - 32: 'INDL/A', 33: 'FENDL', 34: 'IRDF', 35: 'BROND', - 36: 'INGDB-90', 37: 'FENDL/A', 41: 'BROND'} - -_SUBLIBRARY = { - 0: 'Photo-nuclear data', - 1: 'Photo-induced fission product yields', - 3: 'Photo-atomic data', - 4: 'Radioactive decay data', - 5: 'Spontaneous fission product yields', - 6: 'Atomic relaxation data', - 10: 'Incident-neutron data', - 11: 'Neutron-induced fission product yields', - 12: 'Thermal neutron scattering data', - 19: 'Neutron standards', - 113: 'Electro-atomic data', - 10010: 'Incident-proton data', - 10011: 'Proton-induced fission product yields', - 10020: 'Incident-deuteron data', - 10030: 'Incident-triton data', - 20030: 'Incident-helion (3He) data', - 20040: 'Incident-alpha data' -} - - def get_evaluations(filename): """Return a list of all evaluations within an ENDF file. From b145fdd99994fd1a6e98b24bff20ee844ac4bb42 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 13 Feb 2026 07:10:20 +0200 Subject: [PATCH 244/373] Improve radial crossing checks in SphericalMesh and CylindricalMesh (#3792) Co-authored-by: Paul Romano --- src/mesh.cpp | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/src/mesh.cpp b/src/mesh.cpp index acd90033f..789113ccc 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -1893,18 +1893,19 @@ double CylindricalMesh::find_r_crossing( const double inv_denominator = 1.0 / denominator; const double p = (u.x * r.x + u.y * r.y) * inv_denominator; - double c = r.x * r.x + r.y * r.y - r0 * r0; - double D = p * p - c * inv_denominator; + double R = std::sqrt(r.x * r.x + r.y * r.y); + double D = p * p - (R - r0) * (R + r0) * inv_denominator; if (D < 0.0) return INFTY; D = std::sqrt(D); - // the solution -p - D is always smaller as -p + D : Check this one first - if (std::abs(c) <= RADIAL_MESH_TOL) + // Particle is already on the shell surface; avoid spurious crossing + if (std::abs(R - r0) <= RADIAL_MESH_TOL * (1.0 + std::abs(r0))) return INFTY; + // Check -p - D first because it is always smaller as -p + D if (-p - D > l) return -p - D; if (-p + D > l) @@ -2178,15 +2179,16 @@ double SphericalMesh::find_r_crossing( if (r0 == 0.0) return INFTY; const double p = r.dot(u); - double c = r.dot(r) - r0 * r0; - double D = p * p - c; + double R = r.norm(); + double D = p * p - (R - r0) * (R + r0); - if (std::abs(c) <= RADIAL_MESH_TOL) + // Particle is already on the shell surface; avoid spurious crossing + if (std::abs(R - r0) <= RADIAL_MESH_TOL * (1.0 + std::abs(r0))) return INFTY; if (D >= 0.0) { D = std::sqrt(D); - // the solution -p - D is always smaller as -p + D : Check this one first + // Check -p - D first because it is always smaller as -p + D if (-p - D > l) return -p - D; if (-p + D > l) From bcb93952078b632f2d97238143c3e1b74b527e2d Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Thu, 12 Feb 2026 23:54:27 -0600 Subject: [PATCH 245/373] SolidRayTracePlot CAPI (#3789) Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> --- docs/source/capi/index.rst | 273 ++++++++++++++ docs/source/pythonapi/capi.rst | 7 + include/openmc/capi.h | 44 +++ include/openmc/plot.h | 30 +- openmc/lib/plot.py | 386 +++++++++++++++++++- src/plot.cpp | 636 ++++++++++++++++++++++++++++++++- tests/unit_tests/test_lib.py | 54 +++ 7 files changed, 1402 insertions(+), 28 deletions(-) diff --git a/docs/source/capi/index.rst b/docs/source/capi/index.rst index 0a1962f77..1777e795a 100644 --- a/docs/source/capi/index.rst +++ b/docs/source/capi/index.rst @@ -580,6 +580,279 @@ Functions :return: Return status (negative if an error occurs) :rtype: int +.. c:function:: int openmc_get_plot_index(int32_t id, int32_t* index) + + Get the index in the plots array for a plot with a given ID. + + :param int32_t id: Plot ID + :param int32_t* index: Index in the plots array + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_plot_get_id(int32_t index, int32_t* id) + + Get the ID of a plot. + + :param int32_t index: Index in the plots array + :param int32_t* id: Plot ID + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_plot_set_id(int32_t index, int32_t id) + + Set the ID of a plot. + + :param int32_t index: Index in the plots array + :param int32_t id: Plot ID + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: size_t openmc_plots_size() + + Number of plots currently allocated. + + :return: Number of plots in the plots array + :rtype: size_t + +.. c:function:: int openmc_solidraytrace_plot_create(int32_t* index) + + Create a new solid raytrace plot. + + :param int32_t* index: Index of the newly created plot + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_get_pixels(int32_t index, int32_t* width, int32_t* height) + + Get output pixel dimensions for a solid raytrace plot. + + :param int32_t index: Index in the plots array + :param int32_t* width: Image width in pixels + :param int32_t* height: Image height in pixels + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_pixels(int32_t index, int32_t width, int32_t height) + + Set output pixel dimensions for a solid raytrace plot. + + :param int32_t index: Index in the plots array + :param int32_t width: Image width in pixels + :param int32_t height: Image height in pixels + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_get_color_by(int32_t index, int32_t* color_by) + + Get the domain type used for coloring (0=materials, 1=cells). + + :param int32_t index: Index in the plots array + :param int32_t* color_by: Coloring mode + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_color_by(int32_t index, int32_t color_by) + + Set the domain type used for coloring (0=materials, 1=cells). + + :param int32_t index: Index in the plots array + :param int32_t color_by: Coloring mode + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_default_colors(int32_t index) + + Set default random colors for the current ``color_by`` mode. + + :param int32_t index: Index in the plots array + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_all_opaque(int32_t index) + + Mark all domains in the current ``color_by`` mode as opaque. + + :param int32_t index: Index in the plots array + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_opaque(int32_t index, int32_t id, bool visible) + + Set whether a specific domain ID is opaque (visible) in the rendered image. + + :param int32_t index: Index in the plots array + :param int32_t id: Cell/material ID (based on ``color_by``) + :param bool visible: Whether the domain is opaque + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_color(int32_t index, int32_t id, uint8_t r, uint8_t g, uint8_t b) + + Set RGB color for a specific domain ID. + + :param int32_t index: Index in the plots array + :param int32_t id: Cell/material ID (based on ``color_by``) + :param uint8_t r: Red channel + :param uint8_t g: Green channel + :param uint8_t b: Blue channel + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_get_color(int32_t index, int32_t id, uint8_t* r, uint8_t* g, uint8_t* b) + + Get RGB color for a specific domain ID. + + :param int32_t index: Index in the plots array + :param int32_t id: Cell/material ID (based on ``color_by``) + :param uint8_t* r: Red channel + :param uint8_t* g: Green channel + :param uint8_t* b: Blue channel + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_get_camera_position(int32_t index, double* x, double* y, double* z) + + Get camera position. + + :param int32_t index: Index in the plots array + :param double* x: X coordinate + :param double* y: Y coordinate + :param double* z: Z coordinate + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_camera_position(int32_t index, double x, double y, double z) + + Set camera position. + + :param int32_t index: Index in the plots array + :param double x: X coordinate + :param double y: Y coordinate + :param double z: Z coordinate + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_get_look_at(int32_t index, double* x, double* y, double* z) + + Get camera target point. + + :param int32_t index: Index in the plots array + :param double* x: X coordinate + :param double* y: Y coordinate + :param double* z: Z coordinate + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_look_at(int32_t index, double x, double y, double z) + + Set camera target point. + + :param int32_t index: Index in the plots array + :param double x: X coordinate + :param double y: Y coordinate + :param double z: Z coordinate + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_get_up(int32_t index, double* x, double* y, double* z) + + Get the camera up vector. + + :param int32_t index: Index in the plots array + :param double* x: X component + :param double* y: Y component + :param double* z: Z component + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_up(int32_t index, double x, double y, double z) + + Set the camera up vector. + + :param int32_t index: Index in the plots array + :param double x: X component + :param double y: Y component + :param double z: Z component + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_get_light_position(int32_t index, double* x, double* y, double* z) + + Get light source position. + + :param int32_t index: Index in the plots array + :param double* x: X coordinate + :param double* y: Y coordinate + :param double* z: Z coordinate + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_light_position(int32_t index, double x, double y, double z) + + Set light source position. + + :param int32_t index: Index in the plots array + :param double x: X coordinate + :param double y: Y coordinate + :param double z: Z coordinate + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_get_fov(int32_t index, double* fov) + + Get horizontal field of view in degrees. + + :param int32_t index: Index in the plots array + :param double* fov: Field of view in degrees + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_fov(int32_t index, double fov) + + Set horizontal field of view in degrees. + + :param int32_t index: Index in the plots array + :param double fov: Field of view in degrees + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_get_diffuse_fraction(int32_t index, double* diffuse_fraction) + + Get diffuse-light fraction. + + :param int32_t index: Index in the plots array + :param double* diffuse_fraction: Diffuse fraction in [0, 1] + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_set_diffuse_fraction(int32_t index, double diffuse_fraction) + + Set diffuse-light fraction. + + :param int32_t index: Index in the plots array + :param double diffuse_fraction: Diffuse fraction in [0, 1] + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_update_view(int32_t index) + + Recompute internal camera/view transforms after camera changes. + + :param int32_t index: Index in the plots array + :return: Return status (negative if an error occurred) + :rtype: int + +.. c:function:: int openmc_solidraytrace_plot_create_image(int32_t index, uint8_t* data_out, int32_t width, int32_t height) + + Render the plot to an RGB image buffer. + + :param int32_t index: Index in the plots array + :param uint8_t* data_out: Output buffer of shape ``height*width*3`` + :param int32_t width: Image width in pixels + :param int32_t height: Image height in pixels + :return: Return status (negative if an error occurred) + :rtype: int + .. c:function:: int openmc_reset() Resets all tally scores diff --git a/docs/source/pythonapi/capi.rst b/docs/source/pythonapi/capi.rst index 6f18db56f..465df14d8 100644 --- a/docs/source/pythonapi/capi.rst +++ b/docs/source/pythonapi/capi.rst @@ -88,6 +88,7 @@ Classes SpatialLegendreFilter SphericalHarmonicsFilter SphericalMesh + SolidRayTracePlot SurfaceFilter Tally TemporarySession @@ -125,6 +126,12 @@ Data :type: dict +.. data:: plots + + Mapping of plot ID to :class:`openmc.lib.SolidRayTracePlot` instances. + + :type: dict + .. data:: nuclides Mapping of nuclide name to :class:`openmc.lib.Nuclide` instances. diff --git a/include/openmc/capi.h b/include/openmc/capi.h index 533ebb65a..911654d31 100644 --- a/include/openmc/capi.h +++ b/include/openmc/capi.h @@ -125,6 +125,49 @@ int openmc_nuclide_name(int index, const char** name); int openmc_plot_geometry(); int openmc_id_map(const void* slice, int32_t* data_out); int openmc_property_map(const void* slice, double* data_out); +int openmc_get_plot_index(int32_t id, int32_t* index); +int openmc_plot_get_id(int32_t index, int32_t* id); +int openmc_plot_set_id(int32_t index, int32_t id); +int openmc_solidraytrace_plot_create(int32_t* index); +int openmc_solidraytrace_plot_get_pixels( + int32_t index, int32_t* width, int32_t* height); +int openmc_solidraytrace_plot_set_pixels( + int32_t index, int32_t width, int32_t height); +int openmc_solidraytrace_plot_get_color_by(int32_t index, int32_t* color_by); +int openmc_solidraytrace_plot_set_color_by(int32_t index, int32_t color_by); +int openmc_solidraytrace_plot_set_default_colors(int32_t index); +int openmc_solidraytrace_plot_set_all_opaque(int32_t index); +int openmc_solidraytrace_plot_set_opaque( + int32_t index, int32_t id, bool visible); +int openmc_solidraytrace_plot_set_color( + int32_t index, int32_t id, uint8_t r, uint8_t g, uint8_t b); +int openmc_solidraytrace_plot_get_camera_position( + int32_t index, double* x, double* y, double* z); +int openmc_solidraytrace_plot_set_camera_position( + int32_t index, double x, double y, double z); +int openmc_solidraytrace_plot_get_look_at( + int32_t index, double* x, double* y, double* z); +int openmc_solidraytrace_plot_set_look_at( + int32_t index, double x, double y, double z); +int openmc_solidraytrace_plot_get_up( + int32_t index, double* x, double* y, double* z); +int openmc_solidraytrace_plot_set_up( + int32_t index, double x, double y, double z); +int openmc_solidraytrace_plot_get_light_position( + int32_t index, double* x, double* y, double* z); +int openmc_solidraytrace_plot_set_light_position( + int32_t index, double x, double y, double z); +int openmc_solidraytrace_plot_get_fov(int32_t index, double* fov); +int openmc_solidraytrace_plot_set_fov(int32_t index, double fov); +int openmc_solidraytrace_plot_update_view(int32_t index); +int openmc_solidraytrace_plot_create_image( + int32_t index, uint8_t* data_out, int32_t width, int32_t height); +int openmc_solidraytrace_plot_get_color( + int32_t index, int32_t id, uint8_t* r, uint8_t* g, uint8_t* b); +int openmc_solidraytrace_plot_get_diffuse_fraction( + int32_t index, double* diffuse_fraction); +int openmc_solidraytrace_plot_set_diffuse_fraction( + int32_t index, double diffuse_fraction); int openmc_rectilinear_mesh_get_grid(int32_t index, double** grid_x, int* nx, double** grid_y, int* ny, double** grid_z, int* nz); int openmc_rectilinear_mesh_set_grid(int32_t index, const double* grid_x, @@ -219,6 +262,7 @@ int openmc_weight_windows_set_weight_cutoff(int32_t index, double cutoff); int openmc_weight_windows_get_max_split(int32_t index, int* max_split); int openmc_weight_windows_set_max_split(int32_t index, int max_split); size_t openmc_weight_windows_size(); +size_t openmc_plots_size(); int openmc_weight_windows_export(const char* filename = nullptr); int openmc_weight_windows_import(const char* filename = nullptr); int openmc_zernike_filter_get_order(int32_t index, int* order); diff --git a/include/openmc/plot.h b/include/openmc/plot.h index 02ff2848d..3813101c6 100644 --- a/include/openmc/plot.h +++ b/include/openmc/plot.h @@ -83,10 +83,11 @@ const RGBColor BLACK {0, 0, 0}; * \class PlottableInterface * \brief Interface for plottable objects. * - * PlottableInterface classes must have a unique ID in the plots.xml file. - * They guarantee the ability to create output in some form. This interface - * is designed to be implemented by classes that produce plot-relevant data - * which can be visualized. + * PlottableInterface classes must have unique IDs. If no ID (or -1) is + * provided, the next available ID is assigned automatically. They guarantee + * the ability to create output in some form. This interface is designed to be + * implemented by classes that produce plot-relevant data which can be + * visualized. */ typedef xt::xtensor ImageData; @@ -98,7 +99,7 @@ public: private: void set_id(pugi::xml_node plot_node); - int id_; // unique plot ID + int id_ {C_NONE}; // unique plot ID void set_bg_color(pugi::xml_node plot_node); void set_universe(pugi::xml_node plot_node); @@ -129,18 +130,19 @@ public: const std::string& path_plot() const { return path_plot_; } std::string& path_plot() { return path_plot_; } int id() const { return id_; } + void set_id(int id = C_NONE); int level() const { return level_; } PlotColorBy color_by() const { return color_by_; } // Public color-related data PlottableInterface(pugi::xml_node plot_node); virtual ~PlottableInterface() = default; - int level_ {-1}; // Universe level to plot - bool color_overlaps_ {false}; // Show overlapping cells? - PlotColorBy color_by_; // Plot coloring (cell/material) - RGBColor not_found_ {WHITE}; // Plot background color - RGBColor overlap_color_ {RED}; // Plot overlap color - vector colors_; // Plot colors + int level_ {-1}; // Universe level to plot + bool color_overlaps_ {false}; // Show overlapping cells? + PlotColorBy color_by_ {PlotColorBy::mats}; // Plot coloring (cell/material) + RGBColor not_found_ {WHITE}; // Plot background color + RGBColor overlap_color_ {RED}; // Plot overlap color + vector colors_; // Plot colors }; struct IdData { @@ -371,9 +373,9 @@ private: double horizontal_field_of_view_ {70.0}; // horiz. f.o.v. in degrees Position camera_position_; // where camera is - Position look_at_; // point camera is centered looking at - std::array pixels_; // pixel dimension of resulting image - Direction up_ {0.0, 0.0, 1.0}; // which way is up + Position look_at_; // point camera is centered looking at + std::array pixels_ {100, 100}; // pixel dimension of resulting image + Direction up_ {0.0, 0.0, 1.0}; // which way is up /* The horizontal thickness, if using an orthographic projection. * If set to zero, we assume using a perspective projection. diff --git a/openmc/lib/plot.py b/openmc/lib/plot.py index 68f61821c..90af80d5b 100644 --- a/openmc/lib/plot.py +++ b/openmc/lib/plot.py @@ -1,7 +1,11 @@ +from collections.abc import Mapping from ctypes import (c_bool, c_int, c_size_t, c_int32, - c_double, Structure, POINTER) + c_double, c_uint8, Structure, POINTER) +from weakref import WeakValueDictionary +from ..exceptions import AllocationError, InvalidIDError from . import _dll +from .core import _FortranObjectWithID from .error import _error_handler import numpy as np @@ -258,3 +262,383 @@ def property_map(plot): prop_data = np.zeros((plot.v_res, plot.h_res, 2)) _dll.openmc_property_map(plot, prop_data.ctypes.data_as(POINTER(c_double))) return prop_data + +_dll.openmc_get_plot_index.argtypes = [c_int32, POINTER(c_int32)] +_dll.openmc_get_plot_index.restype = c_int +_dll.openmc_get_plot_index.errcheck = _error_handler + +_dll.openmc_plot_get_id.argtypes = [c_int32, POINTER(c_int32)] +_dll.openmc_plot_get_id.restype = c_int +_dll.openmc_plot_get_id.errcheck = _error_handler + +_dll.openmc_plot_set_id.argtypes = [c_int32, c_int32] +_dll.openmc_plot_set_id.restype = c_int +_dll.openmc_plot_set_id.errcheck = _error_handler + +_dll.openmc_plots_size.restype = c_size_t + +_dll.openmc_solidraytrace_plot_create.argtypes = [POINTER(c_int32)] +_dll.openmc_solidraytrace_plot_create.restype = c_int +_dll.openmc_solidraytrace_plot_create.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_get_pixels.argtypes = [ + c_int32, POINTER(c_int32), POINTER(c_int32)] +_dll.openmc_solidraytrace_plot_get_pixels.restype = c_int +_dll.openmc_solidraytrace_plot_get_pixels.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_pixels.argtypes = [c_int32, c_int32, c_int32] +_dll.openmc_solidraytrace_plot_set_pixels.restype = c_int +_dll.openmc_solidraytrace_plot_set_pixels.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_get_color_by.argtypes = [c_int32, POINTER(c_int32)] +_dll.openmc_solidraytrace_plot_get_color_by.restype = c_int +_dll.openmc_solidraytrace_plot_get_color_by.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_color_by.argtypes = [c_int32, c_int32] +_dll.openmc_solidraytrace_plot_set_color_by.restype = c_int +_dll.openmc_solidraytrace_plot_set_color_by.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_default_colors.argtypes = [c_int32] +_dll.openmc_solidraytrace_plot_set_default_colors.restype = c_int +_dll.openmc_solidraytrace_plot_set_default_colors.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_all_opaque.argtypes = [c_int32] +_dll.openmc_solidraytrace_plot_set_all_opaque.restype = c_int +_dll.openmc_solidraytrace_plot_set_all_opaque.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_opaque.argtypes = [c_int32, c_int32, c_bool] +_dll.openmc_solidraytrace_plot_set_opaque.restype = c_int +_dll.openmc_solidraytrace_plot_set_opaque.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_color.argtypes = [c_int32, c_int32, c_uint8, c_uint8, c_uint8] +_dll.openmc_solidraytrace_plot_set_color.restype = c_int +_dll.openmc_solidraytrace_plot_set_color.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_get_camera_position.argtypes = [ + c_int32, POINTER(c_double), POINTER(c_double), POINTER(c_double)] +_dll.openmc_solidraytrace_plot_get_camera_position.restype = c_int +_dll.openmc_solidraytrace_plot_get_camera_position.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_camera_position.argtypes = [c_int32, c_double, c_double, c_double] +_dll.openmc_solidraytrace_plot_set_camera_position.restype = c_int +_dll.openmc_solidraytrace_plot_set_camera_position.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_get_look_at.argtypes = [ + c_int32, POINTER(c_double), POINTER(c_double), POINTER(c_double)] +_dll.openmc_solidraytrace_plot_get_look_at.restype = c_int +_dll.openmc_solidraytrace_plot_get_look_at.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_look_at.argtypes = [c_int32, c_double, c_double, c_double] +_dll.openmc_solidraytrace_plot_set_look_at.restype = c_int +_dll.openmc_solidraytrace_plot_set_look_at.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_get_up.argtypes = [ + c_int32, POINTER(c_double), POINTER(c_double), POINTER(c_double)] +_dll.openmc_solidraytrace_plot_get_up.restype = c_int +_dll.openmc_solidraytrace_plot_get_up.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_up.argtypes = [c_int32, c_double, c_double, c_double] +_dll.openmc_solidraytrace_plot_set_up.restype = c_int +_dll.openmc_solidraytrace_plot_set_up.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_get_light_position.argtypes = [ + c_int32, POINTER(c_double), POINTER(c_double), POINTER(c_double)] +_dll.openmc_solidraytrace_plot_get_light_position.restype = c_int +_dll.openmc_solidraytrace_plot_get_light_position.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_light_position.argtypes = [c_int32, c_double, c_double, c_double] +_dll.openmc_solidraytrace_plot_set_light_position.restype = c_int +_dll.openmc_solidraytrace_plot_set_light_position.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_get_fov.argtypes = [c_int32, POINTER(c_double)] +_dll.openmc_solidraytrace_plot_get_fov.restype = c_int +_dll.openmc_solidraytrace_plot_get_fov.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_fov.argtypes = [c_int32, c_double] +_dll.openmc_solidraytrace_plot_set_fov.restype = c_int +_dll.openmc_solidraytrace_plot_set_fov.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_update_view.argtypes = [c_int32] +_dll.openmc_solidraytrace_plot_update_view.restype = c_int +_dll.openmc_solidraytrace_plot_update_view.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_create_image.argtypes = [c_int32, POINTER(c_uint8), c_int32, c_int32] +_dll.openmc_solidraytrace_plot_create_image.restype = c_int +_dll.openmc_solidraytrace_plot_create_image.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_get_color.argtypes = [c_int32, c_int32, + POINTER(c_uint8), POINTER(c_uint8), POINTER(c_uint8)] +_dll.openmc_solidraytrace_plot_get_color.restype = c_int +_dll.openmc_solidraytrace_plot_get_color.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_get_diffuse_fraction.argtypes = [ + c_int32, POINTER(c_double)] +_dll.openmc_solidraytrace_plot_get_diffuse_fraction.restype = c_int +_dll.openmc_solidraytrace_plot_get_diffuse_fraction.errcheck = _error_handler + +_dll.openmc_solidraytrace_plot_set_diffuse_fraction.argtypes = [c_int32, c_double] +_dll.openmc_solidraytrace_plot_set_diffuse_fraction.restype = c_int +_dll.openmc_solidraytrace_plot_set_diffuse_fraction.errcheck = _error_handler + + +class SolidRayTracePlot(_FortranObjectWithID): + """Solid ray-traced plot stored internally. + + This class exposes a solid ray-traced plot that is stored internally in + the OpenMC library. To obtain a view of an existing plot with a given ID, + use the :data:`openmc.lib.plots` mapping. + + Parameters + ---------- + uid : int or None + Unique ID of the plot + new : bool + When `index` is None, this argument controls whether a new object is + created or a view of an existing object is returned. + index : int or None + Index in the internal plots array. + + Attributes + ---------- + id : int + Unique ID of the plot. + pixels : tuple of int + Plot image dimensions as ``(width, height)``. + color_by : int + Coloring mode. Use :attr:`COLOR_BY_MATERIAL` or + :attr:`COLOR_BY_CELL`. + camera_position : tuple of float + Camera position as ``(x, y, z)``. + look_at : tuple of float + Point the camera is aimed at as ``(x, y, z)``. + up : tuple of float + Up direction as ``(x, y, z)``. + light_position : tuple of float + Position of the light source as ``(x, y, z)``. + fov : float + Horizontal field-of-view angle in degrees. + diffuse_fraction : float + Fraction of reflected light treated as diffuse (0 to 1). + """ + + COLOR_BY_MATERIAL = 0 + COLOR_BY_CELL = 1 + __instances = WeakValueDictionary() + + def __new__(cls, uid=None, new=True, index=None): + mapping = plots + if index is None: + if new: + if uid is not None and uid in mapping: + raise AllocationError( + f'A plot with ID={uid} has already been allocated.' + ) + index = c_int32() + _dll.openmc_solidraytrace_plot_create(index) + index = index.value + else: + index = mapping[uid]._index + + if index not in cls.__instances: + instance = super().__new__(cls) + instance._index = index + if uid is not None: + instance.id = uid + cls.__instances[index] = instance + + return cls.__instances[index] + + def __init__(self, uid=None, new=True, index=None): + super().__init__(uid, new, index) + + @property + def id(self): + plot_id = c_int32() + _dll.openmc_plot_get_id(self._index, plot_id) + return plot_id.value + + @id.setter + def id(self, plot_id): + _dll.openmc_plot_set_id(self._index, plot_id) + + @staticmethod + def _get_xyz(getter, index): + x = c_double() + y = c_double() + z = c_double() + getter(index, x, y, z) + return (x.value, y.value, z.value) + + @staticmethod + def _set_xyz(setter, index, xyz): + x, y, z = xyz + setter(index, float(x), float(y), float(z)) + + @property + def pixels(self): + width = c_int32() + height = c_int32() + _dll.openmc_solidraytrace_plot_get_pixels(self._index, width, height) + return (width.value, height.value) + + @pixels.setter + def pixels(self, pixels): + width, height = pixels + _dll.openmc_solidraytrace_plot_set_pixels( + self._index, int(width), int(height)) + + @property + def color_by(self): + color_by = c_int32() + _dll.openmc_solidraytrace_plot_get_color_by(self._index, color_by) + return color_by.value + + @color_by.setter + def color_by(self, color_by): + _dll.openmc_solidraytrace_plot_set_color_by(self._index, int(color_by)) + + def set_default_colors(self): + _dll.openmc_solidraytrace_plot_set_default_colors(self._index) + + def set_all_opaque(self): + _dll.openmc_solidraytrace_plot_set_all_opaque(self._index) + + def set_visibility(self, domain_id, visible): + _dll.openmc_solidraytrace_plot_set_opaque( + self._index, int(domain_id), bool(visible) + ) + + def set_color(self, domain_id, color): + r, g, b = [int(c) for c in color] + _dll.openmc_solidraytrace_plot_set_color( + self._index, int(domain_id), r, g, b) + + @property + def camera_position(self): + return self._get_xyz(_dll.openmc_solidraytrace_plot_get_camera_position, + self._index) + + @camera_position.setter + def camera_position(self, position): + self._set_xyz(_dll.openmc_solidraytrace_plot_set_camera_position, + self._index, position) + + @property + def look_at(self): + return self._get_xyz(_dll.openmc_solidraytrace_plot_get_look_at, + self._index) + + @look_at.setter + def look_at(self, position): + self._set_xyz(_dll.openmc_solidraytrace_plot_set_look_at, + self._index, position) + + @property + def up(self): + return self._get_xyz(_dll.openmc_solidraytrace_plot_get_up, self._index) + + @up.setter + def up(self, direction): + self._set_xyz(_dll.openmc_solidraytrace_plot_set_up, self._index, + direction) + + @property + def light_position(self): + return self._get_xyz(_dll.openmc_solidraytrace_plot_get_light_position, + self._index) + + @light_position.setter + def light_position(self, position): + self._set_xyz(_dll.openmc_solidraytrace_plot_set_light_position, + self._index, position) + + @property + def fov(self): + fov = c_double() + _dll.openmc_solidraytrace_plot_get_fov(self._index, fov) + return fov.value + + @fov.setter + def fov(self, fov): + _dll.openmc_solidraytrace_plot_set_fov(self._index, float(fov)) + + def update_view(self): + _dll.openmc_solidraytrace_plot_update_view(self._index) + + def create_image(self): + width, height = self.pixels + image = np.zeros((height, width, 3), dtype=np.uint8) + _dll.openmc_solidraytrace_plot_create_image( + self._index, + image.ctypes.data_as(POINTER(c_uint8)), + width, + height + ) + return image + + def get_color(self, domain_id): + r = c_uint8() + g = c_uint8() + b = c_uint8() + _dll.openmc_solidraytrace_plot_get_color( + self._index, int(domain_id), r, g, b) + return int(r.value), int(g.value), int(b.value) + + @property + def diffuse_fraction(self): + value = c_double() + _dll.openmc_solidraytrace_plot_get_diffuse_fraction(self._index, value) + return value.value + + @diffuse_fraction.setter + def diffuse_fraction(self, value): + _dll.openmc_solidraytrace_plot_set_diffuse_fraction( + self._index, float(value)) + + # Backward-compatible setter aliases + def set_pixels(self, width, height): + self.pixels = (width, height) + + def set_color_by(self, color_by): + self.color_by = color_by + + def set_camera_position(self, x, y, z): + self.camera_position = (x, y, z) + + def set_look_at(self, x, y, z): + self.look_at = (x, y, z) + + def set_up(self, x, y, z): + self.up = (x, y, z) + + def set_light_position(self, x, y, z): + self.light_position = (x, y, z) + + def set_fov(self, fov): + self.fov = fov + + def set_diffuse_fraction(self, value): + self.diffuse_fraction = value + + +class _PlotMapping(Mapping): + def __getitem__(self, key): + index = c_int32() + try: + _dll.openmc_get_plot_index(key, index) + except (AllocationError, InvalidIDError) as e: + raise KeyError(str(e)) + return SolidRayTracePlot(index=index.value) + + def __iter__(self): + for i in range(len(self)): + yield SolidRayTracePlot(index=i).id + + def __len__(self): + return _dll.openmc_plots_size() + + def __repr__(self): + return repr(dict(self)) + + +plots = _PlotMapping() diff --git a/src/plot.cpp b/src/plot.cpp index daeb0bde7..e3b1e84c8 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -211,8 +211,11 @@ void read_plots_xml() void read_plots_xml(pugi::xml_node root) { for (auto node : root.children("plot")) { - std::string id_string = get_node_value(node, "id", true); - int id = std::stoi(id_string); + std::string plot_desc = ""; + if (check_for_node(node, "id")) { + plot_desc = get_node_value(node, "id", true); + } + if (check_for_node(node, "type")) { std::string type_str = get_node_value(node, "type", true); if (type_str == "slice") { @@ -227,12 +230,12 @@ void read_plots_xml(pugi::xml_node root) } else if (type_str == "solid_raytrace") { model::plots.emplace_back(std::make_unique(node)); } else { - fatal_error( - fmt::format("Unsupported plot type '{}' in plot {}", type_str, id)); + fatal_error(fmt::format( + "Unsupported plot type '{}' in plot {}", type_str, plot_desc)); } model::plot_map[model::plots.back()->id()] = model::plots.size() - 1; } else { - fatal_error(fmt::format("Must specify plot type in plot {}", id)); + fatal_error(fmt::format("Must specify plot type in plot {}", plot_desc)); } } } @@ -290,20 +293,43 @@ ImageData Plot::create_image() const void PlottableInterface::set_id(pugi::xml_node plot_node) { - // Copy data into plots + int id {C_NONE}; if (check_for_node(plot_node, "id")) { - id_ = std::stoi(get_node_value(plot_node, "id")); - } else { - fatal_error("Must specify plot id in plots XML file."); + id = std::stoi(get_node_value(plot_node, "id")); } - // Check to make sure 'id' hasn't been used - if (model::plot_map.find(id_) != model::plot_map.end()) { - fatal_error( - fmt::format("Two or more plots use the same unique ID: {}", id_)); + try { + set_id(id); + } catch (const std::runtime_error& e) { + fatal_error(e.what()); } } +void PlottableInterface::set_id(int id) +{ + if (id < 0 && id != C_NONE) { + throw std::runtime_error {fmt::format("Invalid plot ID: {}", id)}; + } + + if (id == C_NONE) { + id = 1; + for (const auto& p : model::plots) { + id = std::max(id, p->id() + 1); + } + } + + if (id_ == id) + return; + + // Check to make sure this ID doesn't already exist + if (model::plot_map.find(id) != model::plot_map.end()) { + throw std::runtime_error { + fmt::format("Two or more plots use the same unique ID: {}", id)}; + } + + id_ = id; +} + // Checks if png or ppm is already present bool file_extension_present( const std::string& filename, const std::string& extension) @@ -1927,4 +1953,588 @@ extern "C" int openmc_property_map(const void* plot, double* data_out) return 0; } +extern "C" int openmc_get_plot_index(int32_t id, int32_t* index) +{ + auto it = model::plot_map.find(id); + if (it == model::plot_map.end()) { + set_errmsg("No plot exists with ID=" + std::to_string(id) + "."); + return OPENMC_E_INVALID_ID; + } + + *index = it->second; + return 0; +} + +extern "C" int openmc_plot_get_id(int32_t index, int32_t* id) +{ + if (index < 0 || index >= model::plots.size()) { + set_errmsg("Index in plots array is out of bounds."); + return OPENMC_E_OUT_OF_BOUNDS; + } + + *id = model::plots[index]->id(); + return 0; +} + +extern "C" int openmc_plot_set_id(int32_t index, int32_t id) +{ + if (index < 0 || index >= model::plots.size()) { + set_errmsg("Index in plots array is out of bounds."); + return OPENMC_E_OUT_OF_BOUNDS; + } + + if (id < 0 && id != C_NONE) { + set_errmsg("Invalid plot ID."); + return OPENMC_E_INVALID_ARGUMENT; + } + + auto* plot = model::plots[index].get(); + int32_t old_id = plot->id(); + if (id == old_id) + return 0; + + model::plot_map.erase(old_id); + try { + plot->set_id(id); + } catch (const std::runtime_error& e) { + model::plot_map[old_id] = index; + set_errmsg(e.what()); + return OPENMC_E_INVALID_ID; + } + model::plot_map[plot->id()] = index; + return 0; +} + +extern "C" size_t openmc_plots_size() +{ + return model::plots.size(); +} + +int map_phong_domain_id( + const SolidRayTracePlot* plot, int32_t id, int32_t* index_out) +{ + if (!plot || !index_out) { + set_errmsg("Invalid plot pointer passed to map_phong_domain_id"); + return OPENMC_E_INVALID_ARGUMENT; + } + + if (plot->color_by_ == PlottableInterface::PlotColorBy::mats) { + auto it = model::material_map.find(id); + if (it == model::material_map.end()) { + set_errmsg("Invalid material ID for SolidRayTracePlot"); + return OPENMC_E_INVALID_ID; + } + *index_out = it->second; + return 0; + } + + if (plot->color_by_ == PlottableInterface::PlotColorBy::cells) { + auto it = model::cell_map.find(id); + if (it == model::cell_map.end()) { + set_errmsg("Invalid cell ID for SolidRayTracePlot"); + return OPENMC_E_INVALID_ID; + } + *index_out = it->second; + return 0; + } + + set_errmsg("Unsupported color_by for SolidRayTracePlot"); + return OPENMC_E_INVALID_TYPE; +} + +int get_solidraytrace_plot_by_index(int32_t index, SolidRayTracePlot** plot) +{ + if (!plot) { + set_errmsg("Null output pointer passed to get_solidraytrace_plot_by_index"); + return OPENMC_E_INVALID_ARGUMENT; + } + + if (index < 0 || index >= model::plots.size()) { + set_errmsg("Index in plots array is out of bounds."); + return OPENMC_E_OUT_OF_BOUNDS; + } + + auto* plottable = model::plots[index].get(); + auto* solid_plot = dynamic_cast(plottable); + if (!solid_plot) { + set_errmsg("Plot at index=" + std::to_string(index) + + " is not a solid raytrace plot."); + return OPENMC_E_INVALID_TYPE; + } + + *plot = solid_plot; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_create(int32_t* index) +{ + if (!index) { + set_errmsg( + "Null output pointer passed to openmc_solidraytrace_plot_create"); + return OPENMC_E_INVALID_ARGUMENT; + } + + try { + auto new_plot = std::make_unique(); + new_plot->set_id(); + int32_t new_plot_id = new_plot->id(); +#ifdef USE_LIBPNG + new_plot->path_plot() = fmt::format("plot_{}.png", new_plot_id); +#else + new_plot->path_plot() = fmt::format("plot_{}.ppm", new_plot_id); +#endif + int32_t new_plot_index = model::plots.size(); + model::plots.emplace_back(std::move(new_plot)); + model::plot_map[new_plot_id] = new_plot_index; + *index = new_plot_index; + } catch (const std::exception& e) { + set_errmsg(e.what()); + return OPENMC_E_ALLOCATE; + } + + return 0; +} + +extern "C" int openmc_solidraytrace_plot_get_pixels( + int32_t index, int32_t* width, int32_t* height) +{ + if (!width || !height) { + set_errmsg( + "Invalid arguments passed to openmc_solidraytrace_plot_get_pixels"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + *width = plt->pixels()[0]; + *height = plt->pixels()[1]; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_pixels( + int32_t index, int32_t width, int32_t height) +{ + if (width <= 0 || height <= 0) { + set_errmsg( + "Invalid arguments passed to openmc_solidraytrace_plot_set_pixels"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + plt->pixels()[0] = width; + plt->pixels()[1] = height; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_get_color_by( + int32_t index, int32_t* color_by) +{ + if (!color_by) { + set_errmsg( + "Invalid arguments passed to openmc_solidraytrace_plot_get_color_by"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + if (plt->color_by_ == PlottableInterface::PlotColorBy::mats) { + *color_by = 0; + } else if (plt->color_by_ == PlottableInterface::PlotColorBy::cells) { + *color_by = 1; + } else { + set_errmsg("Unsupported color_by for SolidRayTracePlot"); + return OPENMC_E_INVALID_TYPE; + } + + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_color_by( + int32_t index, int32_t color_by) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + if (color_by == 0) { + plt->color_by_ = PlottableInterface::PlotColorBy::mats; + } else if (color_by == 1) { + plt->color_by_ = PlottableInterface::PlotColorBy::cells; + } else { + set_errmsg("Invalid color_by value for SolidRayTracePlot"); + return OPENMC_E_INVALID_ARGUMENT; + } + + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_default_colors(int32_t index) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + plt->set_default_colors(); + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_all_opaque(int32_t index) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + plt->opaque_ids().clear(); + if (plt->color_by_ == PlottableInterface::PlotColorBy::mats) { + for (int32_t i = 0; i < model::materials.size(); ++i) { + plt->opaque_ids().insert(i); + } + return 0; + } + + if (plt->color_by_ == PlottableInterface::PlotColorBy::cells) { + for (int32_t i = 0; i < model::cells.size(); ++i) { + plt->opaque_ids().insert(i); + } + return 0; + } + + set_errmsg("Unsupported color_by for SolidRayTracePlot"); + return OPENMC_E_INVALID_TYPE; +} + +extern "C" int openmc_solidraytrace_plot_set_opaque( + int32_t index, int32_t id, bool visible) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + int32_t domain_index = -1; + err = map_phong_domain_id(plt, id, &domain_index); + if (err) + return err; + + if (visible) { + plt->opaque_ids().insert(domain_index); + } else { + plt->opaque_ids().erase(domain_index); + } + + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_color( + int32_t index, int32_t id, uint8_t r, uint8_t g, uint8_t b) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + int32_t domain_index = -1; + err = map_phong_domain_id(plt, id, &domain_index); + if (err) + return err; + + if (domain_index < 0 || + static_cast(domain_index) >= plt->colors_.size()) { + set_errmsg("Color index out of range for SolidRayTracePlot"); + return OPENMC_E_OUT_OF_BOUNDS; + } + + plt->colors_[domain_index] = RGBColor(r, g, b); + return 0; +} + +extern "C" int openmc_solidraytrace_plot_get_camera_position( + int32_t index, double* x, double* y, double* z) +{ + if (!x || !y || !z) { + set_errmsg("Invalid arguments passed to " + "openmc_solidraytrace_plot_get_camera_position"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + const auto& camera_position = plt->camera_position(); + *x = camera_position.x; + *y = camera_position.y; + *z = camera_position.z; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_camera_position( + int32_t index, double x, double y, double z) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + plt->camera_position() = {x, y, z}; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_get_look_at( + int32_t index, double* x, double* y, double* z) +{ + if (!x || !y || !z) { + set_errmsg( + "Invalid arguments passed to openmc_solidraytrace_plot_get_look_at"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + const auto& look_at = plt->look_at(); + *x = look_at.x; + *y = look_at.y; + *z = look_at.z; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_look_at( + int32_t index, double x, double y, double z) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + plt->look_at() = {x, y, z}; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_get_up( + int32_t index, double* x, double* y, double* z) +{ + if (!x || !y || !z) { + set_errmsg("Invalid arguments passed to openmc_solidraytrace_plot_get_up"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + const auto& up = plt->up(); + *x = up.x; + *y = up.y; + *z = up.z; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_up( + int32_t index, double x, double y, double z) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + plt->up() = {x, y, z}; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_get_light_position( + int32_t index, double* x, double* y, double* z) +{ + if (!x || !y || !z) { + set_errmsg("Invalid arguments passed to " + "openmc_solidraytrace_plot_get_light_position"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + const auto& light_position = plt->light_location(); + *x = light_position.x; + *y = light_position.y; + *z = light_position.z; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_light_position( + int32_t index, double x, double y, double z) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + plt->light_location() = {x, y, z}; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_get_fov(int32_t index, double* fov) +{ + if (!fov) { + set_errmsg("Invalid arguments passed to openmc_solidraytrace_plot_get_fov"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + *fov = plt->horizontal_field_of_view(); + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_fov(int32_t index, double fov) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + plt->horizontal_field_of_view() = fov; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_update_view(int32_t index) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + plt->update_view(); + return 0; +} + +extern "C" int openmc_solidraytrace_plot_create_image( + int32_t index, uint8_t* data_out, int32_t width, int32_t height) +{ + if (!data_out || width <= 0 || height <= 0) { + set_errmsg( + "Invalid arguments passed to openmc_solidraytrace_plot_create_image"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + if (plt->pixels()[0] != width || plt->pixels()[1] != height) { + set_errmsg( + "Requested image size does not match SolidRayTracePlot pixel settings"); + return OPENMC_E_INVALID_SIZE; + } + + ImageData data = plt->create_image(); + if (static_cast(data.shape()[0]) != width || + static_cast(data.shape()[1]) != height) { + set_errmsg("Unexpected image size from SolidRayTracePlot create_image"); + return OPENMC_E_INVALID_SIZE; + } + + for (int32_t y = 0; y < height; ++y) { + for (int32_t x = 0; x < width; ++x) { + const auto& color = data(x, y); + size_t idx = (static_cast(y) * width + x) * 3; + data_out[idx + 0] = color.red; + data_out[idx + 1] = color.green; + data_out[idx + 2] = color.blue; + } + } + + return 0; +} + +extern "C" int openmc_solidraytrace_plot_get_color( + int32_t index, int32_t id, uint8_t* r, uint8_t* g, uint8_t* b) +{ + if (!r || !g || !b) { + set_errmsg( + "Invalid arguments passed to openmc_solidraytrace_plot_get_color"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + int32_t domain_index = -1; + err = map_phong_domain_id(plt, id, &domain_index); + if (err) + return err; + + if (domain_index < 0 || + static_cast(domain_index) >= plt->colors_.size()) { + set_errmsg("Color index out of range for SolidRayTracePlot"); + return OPENMC_E_OUT_OF_BOUNDS; + } + + const auto& color = plt->colors_[domain_index]; + *r = color.red; + *g = color.green; + *b = color.blue; + return 0; +} + +extern "C" int openmc_solidraytrace_plot_get_diffuse_fraction( + int32_t index, double* diffuse_fraction) +{ + if (!diffuse_fraction) { + set_errmsg("Invalid arguments passed to " + "openmc_solidraytrace_plot_get_diffuse_fraction"); + return OPENMC_E_INVALID_ARGUMENT; + } + + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + *diffuse_fraction = plt->diffuse_fraction(); + return 0; +} + +extern "C" int openmc_solidraytrace_plot_set_diffuse_fraction( + int32_t index, double diffuse_fraction) +{ + SolidRayTracePlot* plt = nullptr; + int err = get_solidraytrace_plot_by_index(index, &plt); + if (err) + return err; + + if (diffuse_fraction < 0.0 || diffuse_fraction > 1.0) { + set_errmsg("Diffuse fraction must be between 0 and 1"); + return OPENMC_E_INVALID_ARGUMENT; + } + + plt->diffuse_fraction() = diffuse_fraction; + return 0; +} + } // namespace openmc diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index 3ec2a9ae4..8ef8d5927 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -934,6 +934,60 @@ def test_property_map(lib_init): assert np.allclose(expected_properties, properties, atol=1e-04) +def test_solid_raytrace_plot(lib_init, pincell_model): + # Ensure plot mapping can be accessed and grows after allocation + n0 = len(openmc.lib.plots) + plot = openmc.lib.SolidRayTracePlot() + assert len(openmc.lib.plots) == n0 + 1 + assert plot.id in openmc.lib.plots + assert openmc.lib.plots[plot.id] is plot + + # Exercise plot property getters/setters + plot.pixels = (8, 6) + assert plot.pixels == (8, 6) + + plot.color_by = openmc.lib.SolidRayTracePlot.COLOR_BY_MATERIAL + assert plot.color_by == openmc.lib.SolidRayTracePlot.COLOR_BY_MATERIAL + + plot.camera_position = (2.0, 0.0, 1.0) + plot.look_at = (0.0, 0.0, 0.0) + plot.up = (0.0, 0.0, 1.0) + plot.light_position = (3.0, 2.0, 4.0) + plot.fov = 60.0 + plot.diffuse_fraction = 0.4 + assert plot.camera_position == pytest.approx((2.0, 0.0, 1.0)) + assert plot.look_at == pytest.approx((0.0, 0.0, 0.0)) + assert plot.up == pytest.approx((0.0, 0.0, 1.0)) + assert plot.light_position == pytest.approx((3.0, 2.0, 4.0)) + assert plot.fov == pytest.approx(60.0) + assert plot.diffuse_fraction == pytest.approx(0.4) + + # Exercise color/visibility CAPI wrappers + plot.set_default_colors() + plot.set_color(1, (12, 34, 56)) + assert plot.get_color(1) == (12, 34, 56) + plot.set_visibility(1, False) + plot.set_visibility(1, True) + + # Confirm image creation path works and dimensions match pixels + plot.update_view() + image = plot.create_image() + assert image.shape == (6, 8, 3) + assert image.dtype == np.uint8 + + # Change some properties and confirm image changes + plot.set_color(1, (255, 0, 0)) + plot.update_view() + image2 = plot.create_image() + assert not np.array_equal(image, image2) + + # Solid raytrace uses Phong/diffuse shading, so rendered RGB values are + # generally modulated and need not exactly match the assigned palette. + changed = np.any(image != image2, axis=2) + assert np.any(changed) + assert np.mean(image2[..., 0][changed]) > np.mean(image[..., 0][changed]) + + def test_position(lib_init): pos = openmc.lib.plot._Position(1.0, 2.0, 3.0) From 19c0aafdc6f181ef298e625111364902da3e04ef Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Fri, 13 Feb 2026 10:52:10 -0600 Subject: [PATCH 246/373] Fix `None` values appearing in cross section data generated with `Model.autoconvert` (#3802) --- openmc/model/model.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index 82fe87ca5..a512c4d38 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -2052,7 +2052,8 @@ class Model: # Unpack the isothermal XSData objects and build a single XSData object per material. mgxs_sets = [] for m in range(len(self.materials)): - mgxs_sets.append(openmc.XSdata(self.materials[m].name, groups)) + mgxs_sets.append(openmc.XSdata(self.materials[m].name, groups, + temperatures=temperatures)) mgxs_sets[-1].order = 0 for temperature in temperatures: mgxs_sets[-1].add_temperature_data(raw_mgxs_sets[temperature][m]) @@ -2333,7 +2334,7 @@ class Model: # Unpack the isothermal XSData objects and build a single XSData object per material. mgxs_sets = [] for mat in self.materials: - mgxs_sets.append(openmc.XSdata(mat.name, groups)) + mgxs_sets.append(openmc.XSdata(mat.name, groups, temperatures=temperatures)) mgxs_sets[-1].order = 0 for temperature in temperatures: mgxs_sets[-1].add_temperature_data(raw_mgxs_sets[temperature][mat.name]) @@ -2500,7 +2501,7 @@ class Model: # Unpack the isothermal XSData objects and build a single XSData object per material. mgxs_sets = [] for mat in self.materials: - mgxs_sets.append(openmc.XSdata(mat.name, groups)) + mgxs_sets.append(openmc.XSdata(mat.name, groups, temperatures=temperatures)) mgxs_sets[-1].order = 0 for temperature in temperatures: mgxs_sets[-1].add_temperature_data(raw_mgxs_sets[temperature][mat.name]) From 7fc5b948777468b1579bca78e85cfd1c2a754a6b Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Sat, 14 Feb 2026 05:14:03 +0200 Subject: [PATCH 247/373] Store atomic mass in ParticleType. (#3765) Co-authored-by: Paul Romano --- CMakeLists.txt | 1 + include/openmc/atomic_mass.h | 28 + include/openmc/constants.h | 7 +- include/openmc/particle_type.h | 12 + src/atomic_mass.cpp | 3569 ++++++++++++++++++++++++++++++++ src/particle.cpp | 10 +- 6 files changed, 3617 insertions(+), 10 deletions(-) create mode 100644 include/openmc/atomic_mass.h create mode 100644 src/atomic_mass.cpp diff --git a/CMakeLists.txt b/CMakeLists.txt index d3119fb87..b204b45fc 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -332,6 +332,7 @@ endif() #=============================================================================== list(APPEND libopenmc_SOURCES + src/atomic_mass.cpp src/bank.cpp src/boundary_condition.cpp src/bremsstrahlung.cpp diff --git a/include/openmc/atomic_mass.h b/include/openmc/atomic_mass.h new file mode 100644 index 000000000..b4d515d2e --- /dev/null +++ b/include/openmc/atomic_mass.h @@ -0,0 +1,28 @@ +//============================================================================== +// atomic masses definitions +//============================================================================== + +#ifndef OPENMC_ATOMIC_MASS_H +#define OPENMC_ATOMIC_MASS_H + +#include +#include + +namespace openmc { + +// Values here are from the Committee on Data for Science and Technology +// (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/). + +// Physical constants +constexpr double MASS_ELECTRON {5.48579909065e-4}; // mass of an electron in amu +constexpr double MASS_NEUTRON {1.00866491595}; // mass of a neutron in amu +constexpr double MASS_PROTON {1.007276466621}; // mass of a proton in amu +constexpr double MASS_DEUTRON {2.013553212745}; // mass of a deutron in amu +constexpr double MASS_HELION {3.014932247175}; // mass of a helion in amu +constexpr double MASS_ALPHA {4.001506179127}; // mass of an alpha in amu + +extern std::unordered_map ATOMIC_MASS; + +} // namespace openmc + +#endif // OPENMC_ATOMIC_MASS_H diff --git a/include/openmc/constants.h b/include/openmc/constants.h index 8185214fc..38238598e 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -9,6 +9,7 @@ #include #include "openmc/array.h" +#include "openmc/atomic_mass.h" #include "openmc/vector.h" #include "openmc/version.h" @@ -86,10 +87,10 @@ constexpr double INFTY {std::numeric_limits::max()}; // (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/). // Physical constants -constexpr double MASS_NEUTRON {1.00866491595}; // mass of a neutron in amu +constexpr double AMU_EV { + 9.3149410242e8}; // atomic mass unit energy equivalent in eV/c^2 constexpr double MASS_NEUTRON_EV { - 939.56542052e6}; // mass of a neutron in eV/c^2 -constexpr double MASS_PROTON {1.007276466621}; // mass of a proton in amu + 939.56542052e6}; // neutron mass energy equivalent in eV/c^2 constexpr double MASS_ELECTRON_EV { 0.51099895000e6}; // electron mass energy equivalent in eV/c^2 constexpr double FINE_STRUCTURE { diff --git a/include/openmc/particle_type.h b/include/openmc/particle_type.h index fed3c9284..0fd896c57 100644 --- a/include/openmc/particle_type.h +++ b/include/openmc/particle_type.h @@ -12,6 +12,7 @@ #include #include "openmc/constants.h" +#include "openmc/error.h" namespace openmc { @@ -61,6 +62,17 @@ public: //---------------------------------------------------------------------------- // Methods + // Get particle mass in [u] + double mass() const + { + int32_t p = std::abs(pdg_number_); + if (ATOMIC_MASS.count(p)) { + return ATOMIC_MASS[p]; + } else { + fatal_error("Unknown mass for particle " + str()); + } + } + // Convert to string representation std::string str() const; diff --git a/src/atomic_mass.cpp b/src/atomic_mass.cpp new file mode 100644 index 000000000..0e63c9603 --- /dev/null +++ b/src/atomic_mass.cpp @@ -0,0 +1,3569 @@ +#include "openmc/atomic_mass.h" + +namespace openmc { + +// Atomic masses in [u] from AME2020 and CODATA 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mass in eV/c^2 double mass; - switch (this->type().pdg_number()) { + switch (type().pdg_number()) { case PDG_NEUTRON: mass = MASS_NEUTRON_EV; - break; - case PDG_PHOTON: - mass = 0.0; - break; case PDG_ELECTRON: case PDG_POSITRON: mass = MASS_ELECTRON_EV; - break; default: - fatal_error("Unsupported particle for speed calculation."); + mass = this->type().mass() * AMU_EV; } + // Equivalent to C * sqrt(1-(m/(m+E))^2) without problem at E<E() * (this->E() + 2 * mass)) / (this->E() + mass); From a35927aad3098f6aa40546edfc38e19f9293c0d4 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 13 Feb 2026 22:18:29 -0600 Subject: [PATCH 248/373] Extend ParticleProductionFilter to support multiple particle types (#3780) --- CMakeLists.txt | 1 + docs/source/io_formats/tallies.rst | 32 ++- include/openmc/tallies/filter_energy.h | 31 --- .../tallies/filter_particle_production.h | 53 +++++ openmc/filter.py | 224 ++++++++++++++---- src/tallies/filter.cpp | 1 + src/tallies/filter_energy.cpp | 44 ---- src/tallies/filter_particle_production.cpp | 108 +++++++++ src/tallies/tally_scoring.cpp | 21 +- .../mg_tallies/results_true.dat | 80 +++---- .../photon_production_inputs_true.dat | 4 +- .../photon_production/inputs_true.dat | 4 +- .../photon_production/results_true.dat | 10 + .../photon_production/test.py | 2 +- tests/unit_tests/test_filters.py | 82 ++++++- 15 files changed, 512 insertions(+), 185 deletions(-) create mode 100644 include/openmc/tallies/filter_particle_production.h create mode 100644 src/tallies/filter_particle_production.cpp diff --git a/CMakeLists.txt b/CMakeLists.txt index b204b45fc..e29c0d81c 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -427,6 +427,7 @@ list(APPEND libopenmc_SOURCES src/tallies/filter_musurface.cpp src/tallies/filter_parent_nuclide.cpp src/tallies/filter_particle.cpp + src/tallies/filter_particle_production.cpp src/tallies/filter_polar.cpp src/tallies/filter_sph_harm.cpp src/tallies/filter_sptl_legendre.cpp diff --git a/docs/source/io_formats/tallies.rst b/docs/source/io_formats/tallies.rst index 0ba0e061f..dc57e5775 100644 --- a/docs/source/io_formats/tallies.rst +++ b/docs/source/io_formats/tallies.rst @@ -142,9 +142,9 @@ attributes/sub-elements: :type: The type of the filter. Accepted options are "cell", "cellfrom", - "cellborn", "surface", "material", "universe", "energy", "energyout", "mu", - "polar", "azimuthal", "mesh", "distribcell", "delayedgroup", - "energyfunction", and "particle". + "cellborn", "surface", "material", "universe", "energy", "energyout", + "mu", "polar", "azimuthal", "mesh", "distribcell", "delayedgroup", + "energyfunction", "particle", and "particleproduction". :bins: A description of the bins for each type of filter can be found in @@ -321,6 +321,32 @@ should be set to: A list of particle identifiers to tally, specified as strings (e.g., ``neutron``, ``photon``, ``He4``) or as integer PDG numbers. +:particleproduction: + This filter tallies secondary particles produced in reactions, binned by + particle type and, optionally, by energy. Unlike other energy filters, the + weight applied is the weight of the secondary particle. To obtain secondary + particle production rates, use this filter with the ``events`` score. + + The filter uses the following sub-elements instead of ``bins``: + + :particles: + A space-separated list of secondary particle types to tally (e.g., + ``photon``, ``neutron``, ``electron``). + + :energies: + An optional monotonically increasing list of energy boundaries in [eV] + for binning the secondary particle energies. If omitted, total production + is tallied without energy binning. + + For example, to tally photon and neutron production in three energy groups: + + .. code-block:: xml + + + photon neutron + 0.0 1.0e5 1.0e6 20.0e6 + + ------------------ ```` Element ------------------ diff --git a/include/openmc/tallies/filter_energy.h b/include/openmc/tallies/filter_energy.h index 6bc9ff6b1..3e410d9fd 100644 --- a/include/openmc/tallies/filter_energy.h +++ b/include/openmc/tallies/filter_energy.h @@ -73,36 +73,5 @@ public: std::string text_label(int bin) const override; }; -//============================================================================== -//! Bins the outgoing energy of secondary particles -//! -//! This filter can be used to get the photon production matrix for multigroup -//! photon transport, the energy distribution of secondary neutrons, etc. Unlike -//! other energy filters, the weight that is applied is equal to the weight of -//! the secondary particle. Thus, to get secondary production it should be used -//! in conjunction with the "events" score. -//============================================================================== - -class ParticleProductionFilter : public EnergyFilter { -public: - //---------------------------------------------------------------------------- - // Methods - - std::string type_str() const override { return "particleproduction"; } - FilterType type() const override { return FilterType::PARTICLE_PRODUCTION; } - - void get_all_bins(const Particle& p, TallyEstimator estimator, - FilterMatch& match) const override; - - std::string text_label(int bin) const override; - - void from_xml(pugi::xml_node node) override; - - void to_statepoint(hid_t filter_group) const override; - -protected: - ParticleType secondary_type_; //!< Type of secondary particle to filter -}; - } // namespace openmc #endif // OPENMC_TALLIES_FILTER_ENERGY_H diff --git a/include/openmc/tallies/filter_particle_production.h b/include/openmc/tallies/filter_particle_production.h new file mode 100644 index 000000000..00fac9f7c --- /dev/null +++ b/include/openmc/tallies/filter_particle_production.h @@ -0,0 +1,53 @@ +#ifndef OPENMC_TALLIES_FILTER_PARTICLE_PRODUCTION_H +#define OPENMC_TALLIES_FILTER_PARTICLE_PRODUCTION_H + +#include + +#include "openmc/particle.h" +#include "openmc/tallies/filter.h" +#include "openmc/vector.h" + +namespace openmc { + +//============================================================================== +//! Bins the outgoing energy of secondary particles +//! +//! This filter bins secondary particles by type and, optionally, by energy. It +//! can be used to get the photon production matrix for multigroup photon +//! transport, the energy distribution of secondary neutrons, etc. The weight +//! that is applied is equal to the weight of the secondary particle. Thus, to +//! get secondary production it should be used in conjunction with the "events" +//! score. +//============================================================================== + +class ParticleProductionFilter : public Filter { +public: + //---------------------------------------------------------------------------- + // Methods + + std::string type_str() const override { return "particleproduction"; } + FilterType type() const override { return FilterType::PARTICLE_PRODUCTION; } + + void get_all_bins(const Particle& p, TallyEstimator estimator, + FilterMatch& match) const override; + + std::string text_label(int bin) const override; + + void from_xml(pugi::xml_node node) override; + + void to_statepoint(hid_t filter_group) const override; + +private: + //---------------------------------------------------------------------------- + // Data members + + vector secondary_types_; //!< Types of secondary particles + + //! Map from PDG number to index in secondary_types_ for O(1) lookup + std::unordered_map type_to_index_; + + vector energy_bins_; //!< Energy bin boundaries (optional) +}; + +} // namespace openmc +#endif // OPENMC_TALLIES_FILTER_PARTICLE_PRODUCTION_H diff --git a/openmc/filter.py b/openmc/filter.py index 7561f6be6..9a2836e57 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -24,9 +24,9 @@ _FILTER_TYPES = ( 'universe', 'material', 'cell', 'cellborn', 'surface', 'mesh', 'energy', 'energyout', 'mu', 'musurface', 'polar', 'azimuthal', 'distribcell', 'delayedgroup', 'energyfunction', 'cellfrom', 'materialfrom', 'legendre', 'spatiallegendre', - 'sphericalharmonics', 'zernike', 'zernikeradial', 'particle', 'cellinstance', - 'collision', 'time', 'parentnuclide', 'weight', 'meshborn', 'meshsurface', - 'meshmaterial', + 'sphericalharmonics', 'zernike', 'zernikeradial', 'particle', + 'particleproduction', 'cellinstance', 'collision', 'time', 'parentnuclide', + 'weight', 'meshborn', 'meshsurface', 'meshmaterial', ) _CURRENT_NAMES = ( @@ -1748,15 +1748,16 @@ class EnergyoutFilter(EnergyFilter): """ -class ParticleProductionFilter(EnergyFilter): - """Bins tally events based on energy of secondary particles. +class ParticleProductionFilter(Filter): + """Bins tally events based on secondary particle type and energy. - This filter bins the energies of secondary particles (e.g., photons, - electrons, or recoils) produced in a reaction. This is useful for - constructing production matrices or analyzing secondary particle spectra. - Note that unlike other energy filters, the weight that is applied is equal - to the weight of the secondary particle. Thus, to obtain secondary particle - production, it should be used in conjunction with the "events" score. + This filter bins secondary particles (e.g., photons, electrons, or recoils) + produced in a reaction by particle type and, optionally, by energy. This is + useful for constructing production matrices or analyzing secondary particle + spectra. Note that unlike other energy filters, the weight that is applied + is equal to the weight of the secondary particle. Thus, to obtain secondary + particle production, it should be used in conjunction with the "events" + score. The incident particle type can be filtered using :class:`ParticleFilter`. @@ -1764,63 +1765,206 @@ class ParticleProductionFilter(EnergyFilter): Parameters ---------- - particle : str, int, openmc.ParticleType - Type of secondary particle to tally ('photon', 'neutron', etc.) - values : Iterable of Real + particles : str, int, openmc.ParticleType, or iterable thereof + Type(s) of secondary particle(s) to tally ('photon', 'neutron', etc.) + energies : Iterable of Real or str, optional A list of energy boundaries in [eV]; each successive pair defines a bin. + Alternatively, the name of the group structure can be given as a string + (must be a key in :data:`openmc.mgxs.GROUP_STRUCTURES`). If not + provided, the filter tallies total secondary particle production without + energy binning. filter_id : int, optional Unique identifier for the filter Attributes ---------- - values : numpy.ndarray - Energy boundaries in [eV] - bins : numpy.ndarray - Array of (low, high) energy bin pairs + particles : list of openmc.ParticleType + The secondary particle types this filter applies to + energies : numpy.ndarray or None + Energy boundaries in [eV], or None if no energy binning + bins : list + A list of bins; each element fully describes one bin. When energies are + specified, each element is a tuple ``(particle, energy_low, + energy_high)``. When no energies are specified, each element is a + particle name string. num_bins : int - Number of filter bins - particle : str - The secondary particle type this filter applies to + Total number of filter bins + num_energy_bins : int + Number of energy bins (1 if no energies specified) + shape : tuple of int + Shape of the filter as (n_particles, n_energy_bins) """ - def __init__(self, particle, values, filter_id=None): - super().__init__(values, filter_id) - self.particle = particle + def __init__(self, particles, energies=None, filter_id=None): + self.particles = particles + self.energies = energies + self.id = filter_id def __repr__(self): string = type(self).__name__ + '\n' - string += '{: <16}=\t{}\n'.format('\tParticle', self.particle) - string += '{: <16}=\t{}\n'.format('\tValues', self.values) + string += '{: <16}=\t{}\n'.format('\tParticles', + [str(p) for p in self.particles]) + if self.energies is not None: + string += '{: <16}=\t{}\n'.format('\tEnergies', self.energies) string += '{: <16}=\t{}\n'.format('\tID', self.id) return string @property - def particle(self) -> openmc.ParticleType: - return self._particle + def particles(self): + return self._particles - @particle.setter - def particle(self, particle): - self._particle = openmc.ParticleType(particle) + @particles.setter + def particles(self, particles): + if isinstance(particles, (str, int, openmc.ParticleType)): + self._particles = [openmc.ParticleType(particles)] + else: + self._particles = [openmc.ParticleType(p) for p in particles] + + @property + def energies(self): + return self._energies + + @energies.setter + def energies(self, energies): + if energies is None: + self._energies = None + elif isinstance(energies, str): + cv.check_value('energies', energies, + openmc.mgxs.GROUP_STRUCTURES.keys()) + self._energies = np.array( + openmc.mgxs.GROUP_STRUCTURES[energies.upper()]) + else: + energies = np.asarray(energies, dtype=float) + cv.check_length('energies', energies, 2) + for i in range(len(energies) - 1): + if energies[i + 1] <= energies[i]: + raise ValueError("Energy bins must be monotonically " + "increasing.") + self._energies = energies + + @property + def bins(self): + if self.energies is None: + return [str(p) for p in self.particles] + else: + result = [] + energy_pairs = np.vstack( + (self.energies[:-1], self.energies[1:])).T + for particle in self.particles: + for e_low, e_high in energy_pairs: + result.append((str(particle), e_low, e_high)) + return result + + @bins.setter + def bins(self, bins): + # bins is set indirectly through particles/energies + pass + + def check_bins(self, bins): + pass + + @property + def num_energy_bins(self): + if self.energies is None: + return 1 + else: + return len(self.energies) - 1 + + @property + def num_bins(self): + return len(self.particles) * self.num_energy_bins + + @property + def shape(self): + return (len(self.particles), self.num_energy_bins) def to_xml_element(self): - element = super().to_xml_element() - subelement = ET.SubElement(element, 'particle') - subelement.text = str(self.particle) + element = ET.Element('filter') + element.set('id', str(self.id)) + element.set('type', self.short_name.lower()) + + subelement = ET.SubElement(element, 'particles') + subelement.text = ' '.join(str(p) for p in self.particles) + + if self.energies is not None: + subelement = ET.SubElement(element, 'energies') + subelement.text = ' '.join(str(e) for e in self.energies) + return element @classmethod def from_xml_element(cls, elem, **kwargs): filter_id = int(elem.get('id')) - values = [float(x) for x in get_text(elem, 'bins').split()] - particle = get_text(elem, 'particle') - return cls(particle, values, filter_id=filter_id) + particles = get_text(elem, 'particles').split() + + bins_elem = elem.find('energies') + if bins_elem is not None: + energies = [float(x) for x in bins_elem.text.split()] + else: + energies = None + + return cls(particles, energies=energies, filter_id=filter_id) @classmethod def from_hdf5(cls, group, **kwargs): filter_id = int(group.name.split('/')[-1].lstrip('filter ')) - bins = group['bins'][()] - particle = group['particle'][()].decode() - return cls(particle, bins, filter_id=filter_id) + + # Read particle types + particles = [b.decode() if isinstance(b, bytes) else b + for b in group['particles'][()]] + + # Read energy bins if present + if 'energies' in group: + energies = group['energies'][()] + else: + energies = None + + return cls(particles, energies=energies, filter_id=filter_id) + + def get_pandas_dataframe(self, data_size, stride, **kwargs): + """Builds a Pandas DataFrame for the Filter's bins. + + This method constructs a Pandas DataFrame object for the filter with + columns annotated by filter bin information. This is a helper method for + :meth:`Tally.get_pandas_dataframe`. + + Parameters + ---------- + data_size : int + The total number of bins in the tally corresponding to this filter + stride : int + Stride in memory for the filter + + Returns + ------- + pandas.DataFrame + A Pandas DataFrame with columns for particle type and, if energy + bins are specified, energy bin boundaries. + + See also + -------- + Tally.get_pandas_dataframe(), CrossFilter.get_pandas_dataframe() + + """ + filter_dict = {} + key = self.short_name.lower() + n_ebins = self.num_energy_bins + + # Particle column — outer dimension (changes slowest) + particle_names = [str(p) for p in self.particles] + filter_dict[key, 'particle'] = _repeat_and_tile( + np.array(particle_names), n_ebins * stride, data_size) + + # Energy columns only if energies were specified + if self.energies is not None: + energy_pairs = np.vstack( + (self.energies[:-1], self.energies[1:])).T + filter_dict[key, 'energy low [eV]'] = _repeat_and_tile( + energy_pairs[:, 0], stride, data_size) + filter_dict[key, 'energy high [eV]'] = _repeat_and_tile( + energy_pairs[:, 1], stride, data_size) + + return pd.DataFrame(filter_dict) class TimeFilter(RealFilter): diff --git a/src/tallies/filter.cpp b/src/tallies/filter.cpp index 16e4c0550..b0e9624c9 100644 --- a/src/tallies/filter.cpp +++ b/src/tallies/filter.cpp @@ -31,6 +31,7 @@ #include "openmc/tallies/filter_musurface.h" #include "openmc/tallies/filter_parent_nuclide.h" #include "openmc/tallies/filter_particle.h" +#include "openmc/tallies/filter_particle_production.h" #include "openmc/tallies/filter_polar.h" #include "openmc/tallies/filter_sph_harm.h" #include "openmc/tallies/filter_sptl_legendre.h" diff --git a/src/tallies/filter_energy.cpp b/src/tallies/filter_energy.cpp index 0b039440a..0b954cce3 100644 --- a/src/tallies/filter_energy.cpp +++ b/src/tallies/filter_energy.cpp @@ -117,50 +117,6 @@ std::string EnergyoutFilter::text_label(int bin) const "Outgoing Energy [{}, {})", bins_.at(bin), bins_.at(bin + 1)); } -//============================================================================== -// ParticleProductionFilter implementation -//============================================================================== - -void ParticleProductionFilter::get_all_bins( - const Particle& p, TallyEstimator estimator, FilterMatch& match) const -{ - int start_idx = p.secondary_bank_index(); - int end_idx = start_idx + p.n_secondaries(); - - // Loop over secondary bank entries - for (int bank_idx = start_idx; bank_idx < end_idx; bank_idx++) { - // Check if this is the correct type of secondary, then match its energy if - // it's the right type - const auto& site = p.secondary_bank(bank_idx); - if (site.particle == secondary_type_) { - if (site.E >= bins_.front() && site.E <= bins_.back()) { - auto bin = lower_bound_index(bins_.begin(), bins_.end(), site.E); - match.bins_.push_back(bin); - match.weights_.push_back(site.wgt); - } - } - } -} - -std::string ParticleProductionFilter::text_label(int bin) const -{ - return fmt::format("Secondary {}, Energy [{}, {})", secondary_type_.str(), - bins_.at(bin), bins_.at(bin + 1)); -} - -void ParticleProductionFilter::from_xml(pugi::xml_node node) -{ - EnergyFilter::from_xml(node); - std::string p = get_node_value(node, "particle"); - secondary_type_ = ParticleType {p}; -} - -void ParticleProductionFilter::to_statepoint(hid_t filter_group) const -{ - EnergyFilter::to_statepoint(filter_group); - write_dataset(filter_group, "particle", secondary_type_.str()); -} - //============================================================================== // C-API functions //============================================================================== diff --git a/src/tallies/filter_particle_production.cpp b/src/tallies/filter_particle_production.cpp new file mode 100644 index 000000000..f8d82fdd9 --- /dev/null +++ b/src/tallies/filter_particle_production.cpp @@ -0,0 +1,108 @@ +#include "openmc/tallies/filter_particle_production.h" + +#include + +#include "openmc/search.h" +#include "openmc/xml_interface.h" + +namespace openmc { + +//============================================================================== +// ParticleProductionFilter implementation +//============================================================================== + +void ParticleProductionFilter::get_all_bins( + const Particle& p, TallyEstimator estimator, FilterMatch& match) const +{ + int start_idx = p.secondary_bank_index(); + int end_idx = start_idx + p.n_secondaries(); + + // Loop over secondary bank entries + for (int bank_idx = start_idx; bank_idx < end_idx; bank_idx++) { + const auto& site = p.secondary_bank(bank_idx); + + // Find which particle-type slot this secondary belongs to + auto it = type_to_index_.find(site.particle.pdg_number()); + if (it == type_to_index_.end()) + continue; + + int particle_idx = it->second; + if (energy_bins_.empty()) { + // No energy binning, just particle type + match.bins_.push_back(particle_idx); + match.weights_.push_back(site.wgt); + } else { + // Bin the energy + if (site.E >= energy_bins_.front() && site.E <= energy_bins_.back()) { + int n_energies = static_cast(energy_bins_.size()) - 1; + auto energy_idx = + lower_bound_index(energy_bins_.begin(), energy_bins_.end(), site.E); + match.bins_.push_back(particle_idx * n_energies + energy_idx); + match.weights_.push_back(site.wgt); + } + } + } +} + +std::string ParticleProductionFilter::text_label(int bin) const +{ + if (energy_bins_.empty()) { + return fmt::format("Secondary {}", secondary_types_.at(bin).str()); + } else { + int n_energies = static_cast(energy_bins_.size()) - 1; + int particle_idx = bin / n_energies; + int energy_idx = bin % n_energies; + return fmt::format("Secondary {}, Energy [{}, {})", + secondary_types_.at(particle_idx).str(), energy_bins_.at(energy_idx), + energy_bins_.at(energy_idx + 1)); + } +} + +void ParticleProductionFilter::from_xml(pugi::xml_node node) +{ + // Read energy bins if present (optional) + if (check_for_node(node, "energies")) { + auto bins = get_node_array(node, "energies"); + for (int64_t i = 1; i < bins.size(); ++i) { + if (bins[i] <= bins[i - 1]) { + throw std::runtime_error { + "Energy bins must be monotonically increasing."}; + } + } + energy_bins_.assign(bins.begin(), bins.end()); + } + + // Read particle types (required) + auto names = get_node_array(node, "particles"); + for (const auto& name : names) { + int idx = secondary_types_.size(); + secondary_types_.emplace_back(name); + type_to_index_[secondary_types_.back().pdg_number()] = idx; + } + + // Compute total bins + if (energy_bins_.empty()) { + n_bins_ = secondary_types_.size(); + } else { + n_bins_ = secondary_types_.size() * (energy_bins_.size() - 1); + } +} + +void ParticleProductionFilter::to_statepoint(hid_t filter_group) const +{ + Filter::to_statepoint(filter_group); + + // Write energy bins if present + if (!energy_bins_.empty()) { + write_dataset(filter_group, "energies", energy_bins_); + } + + // Write particle types + vector names; + for (const auto& pt : secondary_types_) { + names.push_back(pt.str()); + } + write_dataset(filter_group, "particles", names); +} + +} // namespace openmc diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 51b5d9ffc..ccc70fc8f 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -903,10 +903,9 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, break; case SCORE_EVENTS: -// Simply count the number of scoring events -#pragma omp atomic - tally.results_(filter_index, score_index, TallyResult::VALUE) += 1.0; - continue; + // Simply count the number of scoring events + score = 1.0; + break; case ELASTIC: if (!p.type().is_neutron()) @@ -1513,10 +1512,9 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, break; case SCORE_EVENTS: -// Simply count the number of scoring events -#pragma omp atomic - tally.results_(filter_index, score_index, TallyResult::VALUE) += 1.0; - continue; + // Simply count the number of scoring events + score = 1.0; + break; case ELASTIC: if (!p.type().is_neutron()) @@ -2291,10 +2289,9 @@ void score_general_mg(Particle& p, int i_tally, int start_index, break; case SCORE_EVENTS: -// Simply count the number of scoring events -#pragma omp atomic - tally.results_(filter_index, score_index, TallyResult::VALUE) += 1.0; - continue; + // Simply count the number of scoring events + score = 1.0; + break; default: continue; diff --git a/tests/regression_tests/mg_tallies/results_true.dat b/tests/regression_tests/mg_tallies/results_true.dat index 07fe22ce5..c1591cca2 100644 --- a/tests/regression_tests/mg_tallies/results_true.dat +++ b/tests/regression_tests/mg_tallies/results_true.dat @@ -238,8 +238,8 @@ tally 2: 3.994127E-08 4.815195E+06 6.359497E+12 -1.373000E+00 -4.448330E-01 +1.340228E+00 +4.256704E-01 1.788012E-04 8.768717E-09 3.941968E+00 @@ -260,8 +260,8 @@ tally 2: 1.493588E-07 1.064740E+07 2.378109E+13 -2.753000E+00 -1.542179E+00 +2.698926E+00 +1.484990E+00 3.953669E-04 3.279028E-08 8.155605E+00 @@ -282,8 +282,8 @@ tally 2: 1.319523E-07 1.005866E+07 2.100960E+13 -2.829000E+00 -1.702143E+00 +2.795871E+00 +1.662994E+00 3.735055E-04 2.896884E-08 8.365907E+00 @@ -304,8 +304,8 @@ tally 2: 2.314228E-07 1.328300E+07 3.684741E+13 -3.246000E+00 -2.132054E+00 +3.162533E+00 +2.024101E+00 4.932336E-04 5.080661E-08 9.080077E+00 @@ -326,8 +326,8 @@ tally 2: 1.984988E-07 1.206905E+07 3.160522E+13 -3.759000E+00 -2.944479E+00 +3.670108E+00 +2.815133E+00 4.481564E-04 4.357848E-08 1.076370E+01 @@ -348,8 +348,8 @@ tally 2: 1.474939E-07 1.003129E+07 2.348415E+13 -2.577000E+00 -1.509201E+00 +2.523640E+00 +1.451617E+00 3.724888E-04 3.238084E-08 7.654439E+00 @@ -370,8 +370,8 @@ tally 2: 1.993067E-07 1.242911E+07 3.173385E+13 -3.266000E+00 -2.172442E+00 +3.198836E+00 +2.085466E+00 4.615266E-04 4.375584E-08 9.265396E+00 @@ -392,8 +392,8 @@ tally 2: 2.277785E-07 1.329858E+07 3.626717E+13 -3.485000E+00 -2.510947E+00 +3.467276E+00 +2.484377E+00 4.938123E-04 5.000655E-08 9.871966E+00 @@ -414,8 +414,8 @@ tally 2: 1.293793E-09 7.073280E+05 2.059993E+11 -3.000000E-01 -4.514200E-02 +2.978788E-01 +4.498561E-02 2.626500E-05 2.840396E-10 9.197485E-01 @@ -436,8 +436,8 @@ tally 2: 2.205650E-10 2.942995E+05 3.511863E+10 -1.300000E-01 -5.822000E-03 +1.270281E-01 +5.517180E-03 1.092814E-05 4.842290E-11 3.746117E-01 @@ -908,8 +908,8 @@ tally 12: 3.994127E-08 4.815195E+06 6.359497E+12 -1.373000E+00 -4.448330E-01 +1.340228E+00 +4.256704E-01 1.788012E-04 8.768717E-09 2.806910E+00 @@ -928,8 +928,8 @@ tally 12: 1.493588E-07 1.064740E+07 2.378109E+13 -2.753000E+00 -1.542179E+00 +2.698926E+00 +1.484990E+00 3.953669E-04 3.279028E-08 2.869647E+00 @@ -948,8 +948,8 @@ tally 12: 1.319523E-07 1.005866E+07 2.100960E+13 -2.829000E+00 -1.702143E+00 +2.795871E+00 +1.662994E+00 3.735055E-04 2.896884E-08 3.141043E+00 @@ -968,8 +968,8 @@ tally 12: 2.314228E-07 1.328300E+07 3.684741E+13 -3.246000E+00 -2.132054E+00 +3.162533E+00 +2.024101E+00 4.932336E-04 5.080661E-08 3.682383E+00 @@ -988,8 +988,8 @@ tally 12: 1.984988E-07 1.206905E+07 3.160522E+13 -3.759000E+00 -2.944479E+00 +3.670108E+00 +2.815133E+00 4.481564E-04 4.357848E-08 2.634850E+00 @@ -1008,8 +1008,8 @@ tally 12: 1.474939E-07 1.003129E+07 2.348415E+13 -2.577000E+00 -1.509201E+00 +2.523640E+00 +1.451617E+00 3.724888E-04 3.238084E-08 3.192584E+00 @@ -1028,8 +1028,8 @@ tally 12: 1.993067E-07 1.242911E+07 3.173385E+13 -3.266000E+00 -2.172442E+00 +3.198836E+00 +2.085466E+00 4.615266E-04 4.375584E-08 3.402213E+00 @@ -1048,8 +1048,8 @@ tally 12: 2.277785E-07 1.329858E+07 3.626717E+13 -3.485000E+00 -2.510947E+00 +3.467276E+00 +2.484377E+00 4.938123E-04 5.000655E-08 3.110378E-01 @@ -1068,8 +1068,8 @@ tally 12: 1.293793E-09 7.073280E+05 2.059993E+11 -3.000000E-01 -4.514200E-02 +2.978788E-01 +4.498561E-02 2.626500E-05 2.840396E-10 1.267544E-01 @@ -1088,8 +1088,8 @@ tally 12: 2.205650E-10 2.942995E+05 3.511863E+10 -1.300000E-01 -5.822000E-03 +1.270281E-01 +5.517180E-03 1.092814E-05 4.842290E-11 tally 13: diff --git a/tests/regression_tests/model_xml/photon_production_inputs_true.dat b/tests/regression_tests/model_xml/photon_production_inputs_true.dat index cc618eaff..0ae0079f4 100644 --- a/tests/regression_tests/model_xml/photon_production_inputs_true.dat +++ b/tests/regression_tests/model_xml/photon_production_inputs_true.dat @@ -48,8 +48,8 @@ 0.0 20000000.0 - 0.0 100000.0 300000.0 500000.0 2000000.0 20000000.0 - photon + neutron photon + 0.0 100000.0 300000.0 500000.0 2000000.0 20000000.0 1 2 diff --git a/tests/regression_tests/photon_production/inputs_true.dat b/tests/regression_tests/photon_production/inputs_true.dat index cc618eaff..0ae0079f4 100644 --- a/tests/regression_tests/photon_production/inputs_true.dat +++ b/tests/regression_tests/photon_production/inputs_true.dat @@ -48,8 +48,8 @@ 0.0 20000000.0 - 0.0 100000.0 300000.0 500000.0 2000000.0 20000000.0 - photon + neutron photon + 0.0 100000.0 300000.0 500000.0 2000000.0 20000000.0 1 2 diff --git a/tests/regression_tests/photon_production/results_true.dat b/tests/regression_tests/photon_production/results_true.dat index ec319aa0e..c4f5fafa2 100644 --- a/tests/regression_tests/photon_production/results_true.dat +++ b/tests/regression_tests/photon_production/results_true.dat @@ -139,6 +139,16 @@ tally 4: 0.000000E+00 0.000000E+00 tally 5: +5.000000E-04 +2.500000E-07 +1.300000E-03 +1.690000E-06 +8.000000E-04 +6.400000E-07 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 2.000000E-02 4.000000E-04 8.200000E-03 diff --git a/tests/regression_tests/photon_production/test.py b/tests/regression_tests/photon_production/test.py index 65d0688e9..5ed5c5ecf 100644 --- a/tests/regression_tests/photon_production/test.py +++ b/tests/regression_tests/photon_production/test.py @@ -72,7 +72,7 @@ def model(): # Track source energies of secondary gammas ene2_filter = openmc.ParticleProductionFilter( - 'photon', [0.0, 100e3, 300e3, 500e3, 2e6, 20e6]) + ['neutron', 'photon'], [0.0, 100e3, 300e3, 500e3, 2e6, 20e6]) neutron_only = openmc.ParticleFilter(['neutron']) tally_gam_ene = openmc.Tally() diff --git a/tests/unit_tests/test_filters.py b/tests/unit_tests/test_filters.py index ba3226e3a..2e7481c87 100644 --- a/tests/unit_tests/test_filters.py +++ b/tests/unit_tests/test_filters.py @@ -321,12 +321,22 @@ def test_energy_filter(): def test_particle_production_filter(): energy_bins = [1e3, 1e4, 1e5, 1e6] + + # --- Single particle with energy bins --- f = openmc.ParticleProductionFilter('photon', energy_bins) - assert f.particle == openmc.ParticleType.PHOTON + # particles getter always returns a list + assert isinstance(f.particles, list) + assert len(f.particles) == 1 + assert f.particles[0] == openmc.ParticleType.PHOTON + + assert f.num_energy_bins == 3 assert f.num_bins == 3 - assert f.bins.shape == (3, 2) - assert np.allclose(f.values, energy_bins) + assert f.shape == (1, 3) + assert len(f.bins) == 3 + # Each bin is (particle_name, e_low, e_high) + assert f.bins[0] == ('photon', 1e3, 1e4) + assert f.bins[2] == ('photon', 1e5, 1e6) # __repr__ check repr(f) @@ -335,20 +345,72 @@ def test_particle_production_filter(): elem = f.to_xml_element() assert elem.tag == 'filter' assert elem.attrib['type'] == 'particleproduction' - assert elem.find('particle').text == 'photon' - assert elem.find('bins').text.split()[0] == str(energy_bins[0]) + assert elem.find('particles').text == 'photon' + assert elem.find('energies').text.split()[0] == str(energy_bins[0]) # from_xml_element() new_f = openmc.Filter.from_xml_element(elem) assert new_f.id == f.id - assert new_f.particle == f.particle - assert np.allclose(new_f.bins, f.bins) + assert new_f.particles == f.particles + assert np.allclose(new_f.energies, f.energies) - # pandas output + # pandas output (with energy bins -> 3 MultiIndex columns) df = f.get_pandas_dataframe(data_size=3, stride=1) assert df.shape[0] == 3 - assert "particleproduction low [eV]" in df.columns - assert "particleproduction high [eV]" in df.columns + assert ('particleproduction', 'particle') in df.columns + assert ('particleproduction', 'energy low [eV]') in df.columns + assert ('particleproduction', 'energy high [eV]') in df.columns + + # --- Multiple particles with energy bins --- + f2 = openmc.ParticleProductionFilter(['photon', 'neutron'], energy_bins) + assert len(f2.particles) == 2 + assert f2.num_bins == 6 # 2 particles * 3 energy bins + assert f2.shape == (2, 3) + assert len(f2.bins) == 6 + # First 3 bins are photon, next 3 are neutron + assert f2.bins[0] == ('photon', 1e3, 1e4) + assert f2.bins[3] == ('neutron', 1e3, 1e4) + + df2 = f2.get_pandas_dataframe(data_size=6, stride=1) + assert df2.shape[0] == 6 + assert list(df2[('particleproduction', 'particle')]) == \ + ['photon'] * 3 + ['neutron'] * 3 + + # XML round-trip + elem2 = f2.to_xml_element() + new_f2 = openmc.Filter.from_xml_element(elem2) + assert len(new_f2.particles) == 2 + assert np.allclose(new_f2.energies, energy_bins) + + # --- Multiple particles without energy bins --- + f3 = openmc.ParticleProductionFilter(['photon', 'neutron', 'electron']) + assert f3.energies is None + assert f3.num_bins == 3 + assert f3.num_energy_bins == 1 + assert f3.shape == (3, 1) + assert f3.bins == ['photon', 'neutron', 'electron'] + + repr(f3) + + df3 = f3.get_pandas_dataframe(data_size=3, stride=1) + assert df3.shape[0] == 3 + assert ('particleproduction', 'particle') in df3.columns + # Should not have energy columns + assert ('particleproduction', 'energy low [eV]') not in df3.columns + + # XML round-trip without energies + elem3 = f3.to_xml_element() + assert elem3.find('energies') is None + new_f3 = openmc.Filter.from_xml_element(elem3) + assert new_f3.energies is None + assert len(new_f3.particles) == 3 + + # --- Energies from group structure name --- + f4 = openmc.ParticleProductionFilter('photon', energies='CCFE-709') + expected = openmc.mgxs.GROUP_STRUCTURES['CCFE-709'] + assert np.allclose(f4.energies, expected) + assert f4.num_energy_bins == len(expected) - 1 + assert f4.num_bins == len(expected) - 1 def test_weight(): From c6ef84d1d5ad47cc528573332a539ea1f25a8e44 Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Sun, 15 Feb 2026 15:59:08 -0600 Subject: [PATCH 249/373] Set upper and lower interpolation bounds for MGXS data. (#3803) --- src/mgxs.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/mgxs.cpp b/src/mgxs.cpp index a2c479f21..ea78238b8 100644 --- a/src/mgxs.cpp +++ b/src/mgxs.cpp @@ -14,6 +14,7 @@ #include "openmc/error.h" #include "openmc/math_functions.h" #include "openmc/mgxs_interface.h" +#include "openmc/nuclide.h" #include "openmc/random_lcg.h" #include "openmc/settings.h" #include "openmc/string_utils.h" @@ -85,6 +86,13 @@ void Mgxs::metadata_from_hdf5(hid_t xs_id, const vector& temperature, delete[] dset_names; std::sort(temps_available.begin(), temps_available.end()); + // Set the global upper and lower interpolation bounds to avoid errors + // involving C-API functions. + data::temperature_min = + std::min(data::temperature_min, temps_available.front()); + data::temperature_max = + std::max(data::temperature_max, temps_available.back()); + // If only one temperature is available, lets just use nearest temperature // interpolation if ((num_temps == 1) && From 977ade79a1c66db0ff8542b3d231cccf6d7d1200 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Tue, 17 Feb 2026 09:50:38 -0600 Subject: [PATCH 250/373] Replace xtensor with internal Tensor/View classes (#3805) Co-authored-by: John Tramm --- .gitmodules | 6 - CMakeLists.txt | 19 +- cmake/OpenMCConfig.cmake.in | 2 - docs/source/quickinstall.rst | 2 +- include/openmc/bremsstrahlung.h | 12 +- include/openmc/distribution_energy.h | 8 +- include/openmc/eigenvalue.h | 4 +- include/openmc/hdf5_interface.h | 108 +- include/openmc/material.h | 4 +- include/openmc/mesh.h | 16 +- include/openmc/mgxs.h | 4 +- include/openmc/nuclide.h | 2 +- include/openmc/photon.h | 40 +- include/openmc/plot.h | 8 +- .../openmc/random_ray/flat_source_domain.h | 4 +- include/openmc/scattdata.h | 42 +- include/openmc/secondary_correlated.h | 8 +- include/openmc/secondary_kalbach.h | 12 +- include/openmc/secondary_thermal.h | 16 +- include/openmc/tallies/tally.h | 18 +- include/openmc/tensor.h | 1185 +++++++++++++++++ include/openmc/thermal.h | 2 +- include/openmc/urr.h | 8 +- include/openmc/volume_calc.h | 2 +- include/openmc/weight_windows.h | 18 +- include/openmc/wmp.h | 6 +- include/openmc/xml_interface.h | 8 +- include/openmc/xsdata.h | 24 +- src/bank.cpp | 1 + src/bremsstrahlung.cpp | 6 +- src/cmfd_solver.cpp | 34 +- src/cross_sections.cpp | 2 +- src/distribution_angle.cpp | 13 +- src/distribution_energy.cpp | 18 +- src/eigenvalue.cpp | 17 +- src/endf.cpp | 15 +- src/finalize.cpp | 4 +- src/hdf5_interface.cpp | 22 +- src/material.cpp | 43 +- src/mesh.cpp | 131 +- src/mgxs.cpp | 40 +- src/nuclide.cpp | 26 +- src/output.cpp | 2 +- src/photon.cpp | 81 +- src/physics.cpp | 7 +- src/physics_mg.cpp | 2 +- src/plot.cpp | 30 +- src/random_ray/flat_source_domain.cpp | 4 +- src/random_ray/random_ray.cpp | 2 + src/scattdata.cpp | 88 +- src/secondary_correlated.cpp | 34 +- src/secondary_kalbach.cpp | 23 +- src/secondary_thermal.cpp | 14 +- src/simulation.cpp | 4 +- src/source.cpp | 7 +- src/state_point.cpp | 55 +- src/tallies/filter_cell_instance.cpp | 3 +- src/tallies/filter_meshmaterial.cpp | 4 +- src/tallies/tally.cpp | 64 +- src/tallies/tally_scoring.cpp | 1 + src/tallies/trigger.cpp | 2 +- src/thermal.cpp | 11 +- src/track_output.cpp | 2 +- src/urr.cpp | 4 +- src/volume_calc.cpp | 14 +- src/weight_windows.cpp | 136 +- src/wmp.cpp | 14 +- src/xsdata.cpp | 459 ++++--- tests/cpp_unit_tests/CMakeLists.txt | 1 + tests/cpp_unit_tests/test_tensor.cpp | 987 ++++++++++++++ tests/regression_tests/cpp_driver/driver.cpp | 2 + vendor/xtensor | 1 - vendor/xtl | 1 - 73 files changed, 3111 insertions(+), 908 deletions(-) create mode 100644 include/openmc/tensor.h create mode 100644 tests/cpp_unit_tests/test_tensor.cpp delete mode 160000 vendor/xtensor delete mode 160000 vendor/xtl diff --git a/.gitmodules b/.gitmodules index f84d09bb1..2bc123894 100644 --- a/.gitmodules +++ b/.gitmodules @@ -1,12 +1,6 @@ [submodule "vendor/pugixml"] path = vendor/pugixml url = https://github.com/zeux/pugixml.git -[submodule "vendor/xtensor"] - path = vendor/xtensor - url = https://github.com/xtensor-stack/xtensor.git -[submodule "vendor/xtl"] - path = vendor/xtl - url = https://github.com/xtensor-stack/xtl.git [submodule "vendor/fmt"] path = vendor/fmt url = https://github.com/fmtlib/fmt.git diff --git a/CMakeLists.txt b/CMakeLists.txt index e29c0d81c..5d6dd2a0e 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -266,23 +266,6 @@ else() endif() endif() -#=============================================================================== -# xtensor header-only library -#=============================================================================== - -if(OPENMC_FORCE_VENDORED_LIBS) - add_subdirectory(vendor/xtl) - set(xtl_DIR ${CMAKE_CURRENT_BINARY_DIR}/vendor/xtl) - add_subdirectory(vendor/xtensor) -else() - find_package_write_status(xtensor) - if (NOT xtensor_FOUND) - add_subdirectory(vendor/xtl) - set(xtl_DIR ${CMAKE_CURRENT_BINARY_DIR}/vendor/xtl) - add_subdirectory(vendor/xtensor) - endif() -endif() - #=============================================================================== # Catch2 library #=============================================================================== @@ -498,7 +481,7 @@ endif() # target_link_libraries treats any arguments starting with - but not -l as # linker flags. Thus, we can pass both linker flags and libraries together. target_link_libraries(libopenmc ${ldflags} ${HDF5_LIBRARIES} ${HDF5_HL_LIBRARIES} - xtensor fmt::fmt ${CMAKE_DL_LIBS}) + fmt::fmt ${CMAKE_DL_LIBS}) if(TARGET pugixml::pugixml) target_link_libraries(libopenmc pugixml::pugixml) diff --git a/cmake/OpenMCConfig.cmake.in b/cmake/OpenMCConfig.cmake.in index 837a39c78..cc837bba7 100644 --- a/cmake/OpenMCConfig.cmake.in +++ b/cmake/OpenMCConfig.cmake.in @@ -5,8 +5,6 @@ get_filename_component(_OPENMC_PREFIX "${OpenMC_CMAKE_DIR}/../../.." ABSOLUTE) find_package(fmt CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) find_package(pugixml CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) -find_package(xtl CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) -find_package(xtensor CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) if(@OPENMC_USE_DAGMC@) find_package(DAGMC REQUIRED HINTS @DAGMC_DIR@) endif() diff --git a/docs/source/quickinstall.rst b/docs/source/quickinstall.rst index 0f887940e..6cb774b5b 100644 --- a/docs/source/quickinstall.rst +++ b/docs/source/quickinstall.rst @@ -119,7 +119,7 @@ packages should be installed, for example in Homebrew via: .. code-block:: sh - brew install llvm cmake xtensor hdf5 python libomp libpng + brew install llvm cmake hdf5 python libomp libpng The compiler provided by the above LLVM package should be used in place of the one provisioned by XCode, which does not support the multithreading library used diff --git a/include/openmc/bremsstrahlung.h b/include/openmc/bremsstrahlung.h index 2f7e41bf0..d3b586831 100644 --- a/include/openmc/bremsstrahlung.h +++ b/include/openmc/bremsstrahlung.h @@ -3,7 +3,7 @@ #include "openmc/particle.h" -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" namespace openmc { @@ -14,9 +14,9 @@ namespace openmc { class BremsstrahlungData { public: // Data - xt::xtensor pdf; //!< Bremsstrahlung energy PDF - xt::xtensor cdf; //!< Bremsstrahlung energy CDF - xt::xtensor yield; //!< Photon yield + tensor::Tensor pdf; //!< Bremsstrahlung energy PDF + tensor::Tensor cdf; //!< Bremsstrahlung energy CDF + tensor::Tensor yield; //!< Photon yield }; class Bremsstrahlung { @@ -32,9 +32,9 @@ public: namespace data { -extern xt::xtensor +extern tensor::Tensor ttb_e_grid; //! energy T of incident electron in [eV] -extern xt::xtensor +extern tensor::Tensor ttb_k_grid; //! reduced energy W/T of emitted photon } // namespace data diff --git a/include/openmc/distribution_energy.h b/include/openmc/distribution_energy.h index 9b08ed039..efacb9131 100644 --- a/include/openmc/distribution_energy.h +++ b/include/openmc/distribution_energy.h @@ -5,7 +5,7 @@ #define OPENMC_DISTRIBUTION_ENERGY_H #include "hdf5.h" -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include "openmc/constants.h" #include "openmc/endf.h" @@ -86,9 +86,9 @@ private: struct CTTable { Interpolation interpolation; //!< Interpolation law int n_discrete; //!< Number of of discrete energies - xt::xtensor e_out; //!< Outgoing energies in [eV] - xt::xtensor p; //!< Probability density - xt::xtensor c; //!< Cumulative distribution + tensor::Tensor e_out; //!< Outgoing energies in [eV] + tensor::Tensor p; //!< Probability density + tensor::Tensor c; //!< Cumulative distribution }; int n_region_; //!< Number of inteprolation regions diff --git a/include/openmc/eigenvalue.h b/include/openmc/eigenvalue.h index b456fee21..438747676 100644 --- a/include/openmc/eigenvalue.h +++ b/include/openmc/eigenvalue.h @@ -6,7 +6,7 @@ #include // for int64_t -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include #include "openmc/array.h" @@ -24,7 +24,7 @@ namespace simulation { extern double keff_generation; //!< Single-generation k on each processor extern array k_sum; //!< Used to reduce sum and sum_sq extern vector entropy; //!< Shannon entropy at each generation -extern xt::xtensor source_frac; //!< Source fraction for UFS +extern tensor::Tensor source_frac; //!< Source fraction for UFS } // namespace simulation diff --git a/include/openmc/hdf5_interface.h b/include/openmc/hdf5_interface.h index 28b0d2b11..93e4bfc82 100644 --- a/include/openmc/hdf5_interface.h +++ b/include/openmc/hdf5_interface.h @@ -11,8 +11,7 @@ #include "hdf5.h" #include "hdf5_hl.h" -#include "xtensor/xadapt.hpp" -#include "xtensor/xarray.hpp" +#include "openmc/tensor.h" #include "openmc/array.h" #include "openmc/error.h" @@ -166,24 +165,19 @@ void read_attribute(hid_t obj_id, const char* name, vector& vec) read_attr(obj_id, name, H5TypeMap::type_id, vec.data()); } -// Generic array version +// Tensor version template -void read_attribute(hid_t obj_id, const char* name, xt::xarray& arr) +void read_attribute(hid_t obj_id, const char* name, tensor::Tensor& tensor) { - // Get shape of attribute array + // Get shape of attribute auto shape = attribute_shape(obj_id, name); - // Allocate new array to read data into - std::size_t size = 1; - for (const auto x : shape) - size *= x; - vector buffer(size); + // Resize tensor and read data directly + vector tshape(shape.begin(), shape.end()); + tensor.resize(tshape); // Read data from attribute - read_attr(obj_id, name, H5TypeMap::type_id, buffer.data()); - - // Adapt array into xarray - arr = xt::adapt(buffer, shape); + read_attr(obj_id, name, H5TypeMap::type_id, tensor.data()); } // overload for std::string @@ -290,63 +284,34 @@ void read_dataset( } template -void read_dataset(hid_t dset, xt::xarray& arr, bool indep = false) +void read_dataset(hid_t dset, tensor::Tensor& tensor, bool indep = false) { // Get shape of dataset vector shape = object_shape(dset); - // Allocate space in the array to read data into - std::size_t size = 1; - for (const auto x : shape) - size *= x; - arr.resize(shape); + // Resize tensor and read data directly + vector tshape(shape.begin(), shape.end()); + tensor.resize(tshape); - // Read data from attribute + // Read data from dataset read_dataset_lowlevel( - dset, nullptr, H5TypeMap::type_id, H5S_ALL, indep, arr.data()); + dset, nullptr, H5TypeMap::type_id, H5S_ALL, indep, tensor.data()); } template<> void read_dataset( - hid_t dset, xt::xarray>& arr, bool indep); + hid_t dset, tensor::Tensor>& tensor, bool indep); template void read_dataset( - hid_t obj_id, const char* name, xt::xarray& arr, bool indep = false) + hid_t obj_id, const char* name, tensor::Tensor& tensor, bool indep = false) { - // Open dataset and read array + // Open dataset and read tensor hid_t dset = open_dataset(obj_id, name); - read_dataset(dset, arr, indep); + read_dataset(dset, tensor, indep); close_dataset(dset); } -template -void read_dataset( - hid_t obj_id, const char* name, xt::xtensor& arr, bool indep = false) -{ - // Open dataset and read array - hid_t dset = open_dataset(obj_id, name); - - // Get shape of dataset - vector hsize_t_shape = object_shape(dset); - close_dataset(dset); - - // cast from hsize_t to size_t - vector shape(hsize_t_shape.size()); - for (int i = 0; i < shape.size(); i++) { - shape[i] = static_cast(hsize_t_shape[i]); - } - - // Allocate new xarray to read data into - xt::xarray xarr(shape); - - // Read data from the dataset - read_dataset(obj_id, name, xarr); - - // Copy into xtensor - arr = xarr; -} - // overload for Position inline void read_dataset( hid_t obj_id, const char* name, Position& r, bool indep = false) @@ -358,31 +323,22 @@ inline void read_dataset( r.z = x[2]; } -template +template inline void read_dataset_as_shape( - hid_t obj_id, const char* name, xt::xtensor& arr, bool indep = false) + hid_t obj_id, const char* name, tensor::Tensor& tensor, bool indep = false) { hid_t dset = open_dataset(obj_id, name); - // Allocate new array to read data into - std::size_t size = 1; - for (const auto x : arr.shape()) - size *= x; - vector buffer(size); - - // Read data from attribute + // Read data directly into pre-shaped tensor read_dataset_lowlevel( - dset, nullptr, H5TypeMap::type_id, H5S_ALL, indep, buffer.data()); - - // Adapt into xarray - arr = xt::adapt(buffer, arr.shape()); + dset, nullptr, H5TypeMap::type_id, H5S_ALL, indep, tensor.data()); close_dataset(dset); } -template -inline void read_nd_vector(hid_t obj_id, const char* name, - xt::xtensor& result, bool must_have = false) +template +inline void read_nd_tensor(hid_t obj_id, const char* name, + tensor::Tensor& result, bool must_have = false) { if (object_exists(obj_id, name)) { read_dataset_as_shape(obj_id, name, result, true); @@ -496,12 +452,16 @@ inline void write_dataset( false, buffer.data()); } -// Template for xarray, xtensor, etc. -template -inline void write_dataset( - hid_t obj_id, const char* name, const xt::xcontainer& arr) +// Template for Tensor and StaticTensor2D. A SFINAE guard is used here to +// prevent this template from matching vector/string types that have their own +// overloads above. A generic Container parameter avoids duplicating the body +// for both Tensor and StaticTensor2D. +template>::value>> +inline void write_dataset(hid_t obj_id, const char* name, const Container& arr) { - using T = typename D::value_type; + using T = typename std::decay_t::value_type; auto s = arr.shape(); vector dims {s.cbegin(), s.cend()}; write_dataset_lowlevel(obj_id, dims.size(), dims.data(), name, diff --git a/include/openmc/material.h b/include/openmc/material.h index c10f25551..3967c3687 100644 --- a/include/openmc/material.h +++ b/include/openmc/material.h @@ -5,8 +5,8 @@ #include #include "openmc/span.h" +#include "openmc/tensor.h" #include "pugixml.hpp" -#include "xtensor/xtensor.hpp" #include #include "openmc/bremsstrahlung.h" @@ -189,7 +189,7 @@ public: vector nuclide_; //!< Indices in nuclides vector vector element_; //!< Indices in elements vector NCrystalMat ncrystal_mat_; //!< NCrystal material object - xt::xtensor atom_density_; //!< Nuclide atom density in [atom/b-cm] + tensor::Tensor atom_density_; //!< Nuclide atom density in [atom/b-cm] double density_; //!< Total atom density in [atom/b-cm] double density_gpcc_; //!< Total atom density in [g/cm^3] double charge_density_; //!< Total charge density in [e/b-cm] diff --git a/include/openmc/mesh.h b/include/openmc/mesh.h index 5dc327fe3..0d8189caa 100644 --- a/include/openmc/mesh.h +++ b/include/openmc/mesh.h @@ -8,8 +8,8 @@ #include #include "hdf5.h" +#include "openmc/tensor.h" #include "pugixml.hpp" -#include "xtensor/xtensor.hpp" #include "openmc/bounding_box.h" #include "openmc/error.h" @@ -284,8 +284,8 @@ public: virtual Position upper_right() const = 0; // Data members - xt::xtensor lower_left_; //!< Lower-left coordinates of mesh - xt::xtensor upper_right_; //!< Upper-right coordinates of mesh + tensor::Tensor lower_left_; //!< Lower-left coordinates of mesh + tensor::Tensor upper_right_; //!< Upper-right coordinates of mesh int id_ {-1}; //!< Mesh ID std::string name_; //!< User-specified name int n_dimension_ {-1}; //!< Number of dimensions @@ -348,7 +348,7 @@ public: //! \param[in] Pointer to bank sites //! \param[in] Number of bank sites //! \param[out] Whether any bank sites are outside the mesh - xt::xtensor count_sites( + tensor::Tensor count_sites( const SourceSite* bank, int64_t length, bool* outside) const; //! Get bin given mesh indices @@ -419,8 +419,8 @@ public: //! Get a label for the mesh bin std::string bin_label(int bin) const override; - //! Get shape as xt::xtensor - xt::xtensor get_x_shape() const; + //! Get mesh dimensions as a tensor + tensor::Tensor get_shape_tensor() const; double volume(int bin) const override { @@ -515,7 +515,7 @@ public: //! \param[in] bank Array of bank sites //! \param[out] Whether any bank sites are outside the mesh //! \return Array indicating number of sites in each mesh/energy bin - xt::xtensor count_sites( + tensor::Tensor count_sites( const SourceSite* bank, int64_t length, bool* outside) const; //! Return the volume for a given mesh index @@ -526,7 +526,7 @@ public: // Data members double volume_frac_; //!< Volume fraction of each mesh element double element_volume_; //!< Volume of each mesh element - xt::xtensor width_; //!< Width of each mesh element + tensor::Tensor width_; //!< Width of each mesh element }; class RectilinearMesh : public StructuredMesh { diff --git a/include/openmc/mgxs.h b/include/openmc/mgxs.h index 43505f432..5d8ff58c2 100644 --- a/include/openmc/mgxs.h +++ b/include/openmc/mgxs.h @@ -6,7 +6,7 @@ #include -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include "openmc/constants.h" #include "openmc/hdf5_interface.h" @@ -22,7 +22,7 @@ namespace openmc { class Mgxs { private: - xt::xtensor kTs; // temperature in eV (k * T) + tensor::Tensor kTs; // temperature in eV (k * T) AngleDistributionType scatter_format; // flag for if this is legendre, histogram, or tabular int num_groups; // number of energy groups diff --git a/include/openmc/nuclide.h b/include/openmc/nuclide.h index 58d833939..7a8b2acad 100644 --- a/include/openmc/nuclide.h +++ b/include/openmc/nuclide.h @@ -96,7 +96,7 @@ public: // Temperature dependent cross section data vector kTs_; //!< temperatures in eV (k*T) vector grid_; //!< Energy grid at each temperature - vector> xs_; //!< Cross sections at each temperature + vector> xs_; //!< Cross sections at each temperature // Multipole data unique_ptr multipole_; diff --git a/include/openmc/photon.h b/include/openmc/photon.h index f6f28a4df..93c6dba53 100644 --- a/include/openmc/photon.h +++ b/include/openmc/photon.h @@ -6,7 +6,7 @@ #include "openmc/particle.h" #include "openmc/vector.h" -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include #include @@ -62,14 +62,14 @@ public: int64_t index_; //!< Index in global elements vector // Microscopic cross sections - xt::xtensor energy_; - xt::xtensor coherent_; - xt::xtensor incoherent_; - xt::xtensor photoelectric_total_; - xt::xtensor pair_production_total_; - xt::xtensor pair_production_electron_; - xt::xtensor pair_production_nuclear_; - xt::xtensor heating_; + tensor::Tensor energy_; + tensor::Tensor coherent_; + tensor::Tensor incoherent_; + tensor::Tensor photoelectric_total_; + tensor::Tensor pair_production_total_; + tensor::Tensor pair_production_electron_; + tensor::Tensor pair_production_nuclear_; + tensor::Tensor heating_; // Form factors Tabulated1D incoherent_form_factor_; @@ -81,27 +81,27 @@ public: // stored separately to improve memory access pattern when calculating the // total cross section vector shells_; - xt::xtensor cross_sections_; + tensor::Tensor cross_sections_; // Compton profile data - xt::xtensor profile_pdf_; - xt::xtensor profile_cdf_; - xt::xtensor binding_energy_; - xt::xtensor electron_pdf_; + tensor::Tensor profile_pdf_; + tensor::Tensor profile_cdf_; + tensor::Tensor binding_energy_; + tensor::Tensor electron_pdf_; // Map subshells from Compton profile data obtained from Biggs et al, // "Hartree-Fock Compton profiles for the elements" to ENDF/B atomic // relaxation data - xt::xtensor subshell_map_; + tensor::Tensor subshell_map_; // Stopping power data double I_; // mean excitation energy - xt::xtensor n_electrons_; - xt::xtensor ionization_energy_; - xt::xtensor stopping_power_radiative_; + tensor::Tensor n_electrons_; + tensor::Tensor ionization_energy_; + tensor::Tensor stopping_power_radiative_; // Bremsstrahlung scaled DCS - xt::xtensor dcs_; + tensor::Tensor dcs_; // Whether atomic relaxation data is present bool has_atomic_relaxation_ {false}; @@ -137,7 +137,7 @@ void free_memory_photon(); namespace data { -extern xt::xtensor +extern tensor::Tensor compton_profile_pz; //! Compton profile momentum grid //! Photon interaction data for each element diff --git a/include/openmc/plot.h b/include/openmc/plot.h index 3813101c6..cd6be43b7 100644 --- a/include/openmc/plot.h +++ b/include/openmc/plot.h @@ -6,8 +6,8 @@ #include #include +#include "openmc/tensor.h" #include "pugixml.hpp" -#include "xtensor/xarray.hpp" #include "hdf5.h" #include "openmc/cell.h" @@ -90,7 +90,7 @@ const RGBColor BLACK {0, 0, 0}; * visualized. */ -typedef xt::xtensor ImageData; +typedef tensor::Tensor ImageData; class PlottableInterface { public: PlottableInterface() = default; @@ -154,7 +154,7 @@ struct IdData { void set_overlap(size_t y, size_t x); // Members - xt::xtensor data_; //!< 2D array of cell & material ids + tensor::Tensor data_; //!< 2D array of cell & material ids }; struct PropertyData { @@ -166,7 +166,7 @@ struct PropertyData { void set_overlap(size_t y, size_t x); // Members - xt::xtensor data_; //!< 2D array of temperature & density data + tensor::Tensor data_; //!< 2D array of temperature & density data }; //=============================================================================== diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index 693093683..c40982712 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -178,10 +178,10 @@ protected: // Volumes for each tally and bin/score combination. This intermediate data // structure is used when tallying quantities that must be normalized by // volume (i.e., flux). The vector is index by tally index, while the inner 2D - // xtensor is indexed by bin index and score index in a similar manner to the + // tensor is indexed by bin index and score index in a similar manner to the // results tensor in the Tally class, though without the third dimension, as // SUM and SUM_SQ do not need to be tracked. - vector> tally_volumes_; + vector> tally_volumes_; }; // class FlatSourceDomain diff --git a/include/openmc/scattdata.h b/include/openmc/scattdata.h index a75ef09d9..bea881402 100644 --- a/include/openmc/scattdata.h +++ b/include/openmc/scattdata.h @@ -4,7 +4,7 @@ #ifndef OPENMC_SCATTDATA_H #define OPENMC_SCATTDATA_H -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include "openmc/constants.h" #include "openmc/vector.h" @@ -26,23 +26,23 @@ public: protected: //! \brief Initializes the attributes of the base class. - void base_init(int order, const xt::xtensor& in_gmin, - const xt::xtensor& in_gmax, const double_2dvec& in_energy, + void base_init(int order, const tensor::Tensor& in_gmin, + const tensor::Tensor& in_gmax, const double_2dvec& in_energy, const double_2dvec& in_mult); //! \brief Combines microscopic ScattDatas into a macroscopic one. void base_combine(size_t max_order, size_t order_dim, const vector& those_scatts, const vector& scalars, - xt::xtensor& in_gmin, xt::xtensor& in_gmax, + tensor::Tensor& in_gmin, tensor::Tensor& in_gmax, double_2dvec& sparse_mult, double_3dvec& sparse_scatter); public: double_2dvec energy; // Normalized p0 matrix for sampling Eout double_2dvec mult; // nu-scatter multiplication (nu-scatt/scatt) double_3dvec dist; // Angular distribution - xt::xtensor gmin; // minimum outgoing group - xt::xtensor gmax; // maximum outgoing group - xt::xtensor scattxs; // Isotropic Sigma_{s,g_{in}} + tensor::Tensor gmin; // minimum outgoing group + tensor::Tensor gmax; // maximum outgoing group + tensor::Tensor scattxs; // Isotropic Sigma_{s,g_{in}} //! \brief Calculates the value of normalized f(mu). //! @@ -72,8 +72,8 @@ public: //! @param in_gmax List of maximum outgoing groups for every incoming group //! @param in_mult Input sparse multiplicity matrix //! @param coeffs Input sparse scattering matrix - virtual void init(const xt::xtensor& in_gmin, - const xt::xtensor& in_gmax, const double_2dvec& in_mult, + virtual void init(const tensor::Tensor& in_gmin, + const tensor::Tensor& in_gmax, const double_2dvec& in_mult, const double_3dvec& coeffs) = 0; //! \brief Combines the microscopic data. @@ -96,7 +96,7 @@ public: //! @param max_order If Legendre this is the maximum value of "n" in "Pn" //! requested; ignored otherwise. //! @return The dense scattering matrix. - virtual xt::xtensor get_matrix(size_t max_order) = 0; + virtual tensor::Tensor get_matrix(size_t max_order) = 0; //! \brief Samples the outgoing energy from the ScattData info. //! @@ -135,8 +135,8 @@ protected: ScattDataLegendre& leg, ScattDataTabular& tab); public: - void init(const xt::xtensor& in_gmin, - const xt::xtensor& in_gmax, const double_2dvec& in_mult, + void init(const tensor::Tensor& in_gmin, + const tensor::Tensor& in_gmax, const double_2dvec& in_mult, const double_3dvec& coeffs) override; void combine(const vector& those_scatts, @@ -153,7 +153,7 @@ public: size_t get_order() override { return dist[0][0].size() - 1; }; - xt::xtensor get_matrix(size_t max_order) override; + tensor::Tensor get_matrix(size_t max_order) override; }; //============================================================================== @@ -164,13 +164,13 @@ public: class ScattDataHistogram : public ScattData { protected: - xt::xtensor mu; // Angle distribution mu bin boundaries + tensor::Tensor mu; // Angle distribution mu bin boundaries double dmu; // Quick storage of the mu spacing double_3dvec fmu; // The angular distribution histogram public: - void init(const xt::xtensor& in_gmin, - const xt::xtensor& in_gmax, const double_2dvec& in_mult, + void init(const tensor::Tensor& in_gmin, + const tensor::Tensor& in_gmax, const double_2dvec& in_mult, const double_3dvec& coeffs) override; void combine(const vector& those_scatts, @@ -183,7 +183,7 @@ public: size_t get_order() override { return dist[0][0].size(); }; - xt::xtensor get_matrix(size_t max_order) override; + tensor::Tensor get_matrix(size_t max_order) override; }; //============================================================================== @@ -194,7 +194,7 @@ public: class ScattDataTabular : public ScattData { protected: - xt::xtensor mu; // Angle distribution mu grid points + tensor::Tensor mu; // Angle distribution mu grid points double dmu; // Quick storage of the mu spacing double_3dvec fmu; // The angular distribution function @@ -204,8 +204,8 @@ protected: ScattDataLegendre& leg, ScattDataTabular& tab); public: - void init(const xt::xtensor& in_gmin, - const xt::xtensor& in_gmax, const double_2dvec& in_mult, + void init(const tensor::Tensor& in_gmin, + const tensor::Tensor& in_gmax, const double_2dvec& in_mult, const double_3dvec& coeffs) override; void combine(const vector& those_scatts, @@ -218,7 +218,7 @@ public: size_t get_order() override { return dist[0][0].size(); }; - xt::xtensor get_matrix(size_t max_order) override; + tensor::Tensor get_matrix(size_t max_order) override; }; //============================================================================== diff --git a/include/openmc/secondary_correlated.h b/include/openmc/secondary_correlated.h index 6905c38e3..b4b7f8480 100644 --- a/include/openmc/secondary_correlated.h +++ b/include/openmc/secondary_correlated.h @@ -5,7 +5,7 @@ #define OPENMC_SECONDARY_CORRELATED_H #include "hdf5.h" -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include "openmc/angle_energy.h" #include "openmc/distribution.h" @@ -25,9 +25,9 @@ public: struct CorrTable { int n_discrete; //!< Number of discrete lines Interpolation interpolation; //!< Interpolation law - xt::xtensor e_out; //!< Outgoing energies [eV] - xt::xtensor p; //!< Probability density - xt::xtensor c; //!< Cumulative distribution + tensor::Tensor e_out; //!< Outgoing energies [eV] + tensor::Tensor p; //!< Probability density + tensor::Tensor c; //!< Cumulative distribution vector> angle; //!< Angle distribution }; diff --git a/include/openmc/secondary_kalbach.h b/include/openmc/secondary_kalbach.h index 83806d352..c9c5849bc 100644 --- a/include/openmc/secondary_kalbach.h +++ b/include/openmc/secondary_kalbach.h @@ -5,7 +5,7 @@ #define OPENMC_SECONDARY_KALBACH_H #include "hdf5.h" -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include "openmc/angle_energy.h" #include "openmc/constants.h" @@ -37,11 +37,11 @@ private: struct KMTable { int n_discrete; //!< Number of discrete lines Interpolation interpolation; //!< Interpolation law - xt::xtensor e_out; //!< Outgoing energies [eV] - xt::xtensor p; //!< Probability density - xt::xtensor c; //!< Cumulative distribution - xt::xtensor r; //!< Pre-compound fraction - xt::xtensor a; //!< Parameterized function + tensor::Tensor e_out; //!< Outgoing energies [eV] + tensor::Tensor p; //!< Probability density + tensor::Tensor c; //!< Cumulative distribution + tensor::Tensor r; //!< Pre-compound fraction + tensor::Tensor a; //!< Parameterized function }; int n_region_; //!< Number of interpolation regions diff --git a/include/openmc/secondary_thermal.h b/include/openmc/secondary_thermal.h index 5b18902af..4f33c0e76 100644 --- a/include/openmc/secondary_thermal.h +++ b/include/openmc/secondary_thermal.h @@ -9,7 +9,7 @@ #include "openmc/secondary_correlated.h" #include "openmc/vector.h" -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include namespace openmc { @@ -83,7 +83,7 @@ public: private: const vector& energy_; //!< Energies at which cosines are tabulated - xt::xtensor mu_out_; //!< Cosines for each incident energy + tensor::Tensor mu_out_; //!< Cosines for each incident energy }; //============================================================================== @@ -109,9 +109,9 @@ public: private: const vector& energy_; //!< Incident energies - xt::xtensor + tensor::Tensor energy_out_; //!< Outgoing energies for each incident energy - xt::xtensor + tensor::Tensor mu_out_; //!< Outgoing cosines for each incident/outgoing energy bool skewed_; //!< Whether outgoing energy distribution is skewed }; @@ -139,10 +139,10 @@ private: //! Secondary energy/angle distribution struct DistEnergySab { std::size_t n_e_out; //!< Number of outgoing energies - xt::xtensor e_out; //!< Outgoing energies - xt::xtensor e_out_pdf; //!< Probability density function - xt::xtensor e_out_cdf; //!< Cumulative distribution function - xt::xtensor mu; //!< Equiprobable angles at each outgoing energy + tensor::Tensor e_out; //!< Outgoing energies + tensor::Tensor e_out_pdf; //!< Probability density function + tensor::Tensor e_out_cdf; //!< Cumulative distribution function + tensor::Tensor mu; //!< Equiprobable angles at each outgoing energy }; vector energy_; //!< Incident energies diff --git a/include/openmc/tallies/tally.h b/include/openmc/tallies/tally.h index 374daff92..6161f823b 100644 --- a/include/openmc/tallies/tally.h +++ b/include/openmc/tallies/tally.h @@ -8,9 +8,8 @@ #include "openmc/tallies/trigger.h" #include "openmc/vector.h" +#include "openmc/tensor.h" #include "pugixml.hpp" -#include "xtensor/xfixed.hpp" -#include "xtensor/xtensor.hpp" #include #include @@ -55,7 +54,7 @@ public: void set_nuclides(const vector& nuclides); - const xt::xtensor& results() const { return results_; } + const tensor::Tensor& results() const { return results_; } //! returns vector of indices corresponding to the tally this is called on const vector& filters() const { return filters_; } @@ -125,7 +124,7 @@ public: int score_index(const std::string& score) const; //! Tally results reshaped according to filter sizes - xt::xarray get_reshaped_data() const; + tensor::Tensor get_reshaped_data() const; //! A string representing the i-th score on this tally std::string score_name(int score_idx) const; @@ -160,7 +159,7 @@ public: //! combination of filters (e.g. specific cell, specific energy group, etc.) //! and the second dimension of the array is for scores (e.g. flux, total //! reaction rate, fission reaction rate, etc.) - xt::xtensor results_; + tensor::Tensor results_; //! True if this tally should be written to statepoint files bool writable_ {true}; @@ -220,8 +219,7 @@ extern vector time_grid; namespace simulation { //! Global tallies (such as k-effective estimators) -extern xt::xtensor_fixed> - global_tallies; +extern tensor::StaticTensor2D global_tallies; //! Number of realizations for global tallies extern "C" int32_t n_realizations; @@ -257,12 +255,6 @@ double distance_to_time_boundary(double time, double speed); //! Determine which tallies should be active void setup_active_tallies(); -// Alias for the type returned by xt::adapt(...). N is the dimension of the -// multidimensional array -template -using adaptor_type = - xt::xtensor_adaptor, N>; - #ifdef OPENMC_MPI //! Collect all tally results onto master process void reduce_tally_results(); diff --git a/include/openmc/tensor.h b/include/openmc/tensor.h new file mode 100644 index 000000000..9d428aaeb --- /dev/null +++ b/include/openmc/tensor.h @@ -0,0 +1,1185 @@ +//! \file tensor.h +//! \brief Multi-dimensional tensor types for OpenMC. +//! +//! Tensor is the primary type: a dynamic-rank owning container that stores +//! elements contiguously in row-major order. View is a lightweight +//! non-owning reference into a Tensor's storage, returned by the slice() +//! method and flat(). StaticTensor2D is a small stack-allocated 2D +//! array used only for simulation::global_tallies. +//! +//! Slicing follows numpy conventions: each axis takes an index (rank-reducing), +//! All (keep entire axis), or Range (keep sub-range). For example, +//! arr.slice(0, all, range(2, 5)) is equivalent to numpy's arr[0, :, 2:5]. +//! +//! View is declared before Tensor because Tensor's methods return View objects. + +#ifndef OPENMC_TENSOR_H +#define OPENMC_TENSOR_H + +#include "openmc/vector.h" + +#include +#include +#include +#include +#include +#include +#include +#include + +namespace openmc { +namespace tensor { + +//============================================================================== +// Forward declarations +//============================================================================== + +template +class Tensor; + +template +class StaticTensor2D; + +//============================================================================== +// Storage type mapping +// +// std::vector is a bit-packed specialization that returns proxy objects +// instead of real references, which breaks generic code. storage_type_map +// redirects bool to unsigned char so that Tensor stores one byte per +// element with normal reference semantics. +//============================================================================== + +template +struct storage_type_map { + using type = T; +}; +template<> +struct storage_type_map { + using type = unsigned char; +}; +template +using storage_type = typename storage_type_map::type; + +//============================================================================== +// Slice argument types +// +// Used with the variadic slice() method on Tensor, View, and StaticTensor2D. +// Each argument corresponds to one axis: a plain integer fixes that axis at +// a single index (rank-reducing), All keeps the entire axis, and Range keeps +// a sub-range. +//============================================================================== + +//! Keep an entire axis (equivalent to numpy's ':' or xtensor's xt::all()) +struct All {}; +constexpr All all {}; + +//! Sub-range along an axis [start, end) +struct Range { + size_t start; + size_t end; // SIZE_MAX means "to end of axis" +}; + +//! Create a Range [start, end) +inline Range range(size_t start, size_t end) +{ + return {start, end}; +} + +//! Create a Range [0, end) +inline Range range(size_t end) +{ + return {0, end}; +} + +namespace detail { + +//! Internal: normalized representation of a per-axis slice argument +struct SliceArg { + enum Kind { INDEX, ALL, RANGE } kind; + size_t start; + size_t end; +}; + +inline SliceArg to_slice_arg(All) +{ + return {SliceArg::ALL, 0, 0}; +} +inline SliceArg to_slice_arg(Range r) +{ + return {SliceArg::RANGE, r.start, r.end}; +} + +template +inline + typename std::enable_if::value || std::is_enum::value, + SliceArg>::type + to_slice_arg(I i) +{ + return {SliceArg::INDEX, static_cast(i), 0}; +} + +//! Result of a slice computation: pointer offset + new shape/strides +struct SliceResult { + size_t ptr_offset; + vector shape; + vector strides; +}; + +//! Compute the result of applying slice arguments to shape/strides +template +SliceResult compute_slice(const vector& shape, + const vector& strides, First first, Rest... rest) +{ + const size_t n = 1 + sizeof...(Rest); + SliceArg args[1 + sizeof...(Rest)] = { + to_slice_arg(first), to_slice_arg(rest)...}; + + size_t offset = 0; + vector new_shape; + vector new_strides; + + for (size_t a = 0; a < n; ++a) { + switch (args[a].kind) { + case SliceArg::INDEX: + offset += args[a].start * strides[a]; + break; + case SliceArg::ALL: + new_shape.push_back(shape[a]); + new_strides.push_back(strides[a]); + break; + case SliceArg::RANGE: { + offset += args[a].start * strides[a]; + size_t end = (args[a].end == SIZE_MAX) ? shape[a] : args[a].end; + new_shape.push_back(end - args[a].start); + new_strides.push_back(strides[a]); + break; + } + } + } + + // Trailing axes not covered by arguments are implicitly All. + // This matches numpy: a[i] on a 2D array returns a 1D row. + for (size_t a = n; a < shape.size(); ++a) { + new_shape.push_back(shape[a]); + new_strides.push_back(strides[a]); + } + + return {offset, std::move(new_shape), std::move(new_strides)}; +} + +} // namespace detail + +//============================================================================== +// View: a non-owning N-dimensional view into a tensor's storage. +// +// Holds a base pointer, shape, and strides (in elements). Supports arbitrary +// rank and multi-axis slicing via the variadic slice() method. +//============================================================================== + +template +class View { +public: + //-------------------------------------------------------------------------- + // Constructors + + View(T* data, vector shape, vector strides) + : data_(data), shape_(std::move(shape)), strides_(std::move(strides)) + {} + + // Explicitly default copy/move constructors (declaring copy assignment + // below would otherwise suppress the implicit move constructor). + View(const View&) = default; + View(View&&) = default; + + //-------------------------------------------------------------------------- + // Indexing + + //! Multi-index element access (1D, 2D, 3D, ...) + template + T& operator()(Indices... indices) + { + const size_t idx[] = {static_cast(indices)...}; + size_t off = 0; + for (size_t d = 0; d < sizeof...(Indices); ++d) + off += idx[d] * strides_[d]; + return data_[off]; + } + + template + const T& operator()(Indices... indices) const + { + const size_t idx[] = {static_cast(indices)...}; + size_t off = 0; + for (size_t d = 0; d < sizeof...(Indices); ++d) + off += idx[d] * strides_[d]; + return data_[off]; + } + + //! Flat logical index (row-major order) + T& operator[](size_t i) { return data_[flat_to_offset(i)]; } + const T& operator[](size_t i) const { return data_[flat_to_offset(i)]; } + + //-------------------------------------------------------------------------- + // Accessors + + size_t size() const + { + size_t s = 1; + for (auto d : shape_) + s *= d; + return s; + } + size_t ndim() const { return shape_.size(); } + size_t shape(size_t axis) const { return shape_[axis]; } + const vector& shape_vec() const { return shape_; } + T* data() { return data_; } + const T* data() const { return data_; } + + //-------------------------------------------------------------------------- + // View accessors + + //! Multi-axis slice. Each argument corresponds to one axis and is either: + //! - an integer (fixes that axis, rank-reducing) + //! - All (keeps entire axis) + //! - Range (keeps sub-range along that axis) + //! Example: v.slice(0, all, range(2, 5)) == numpy v[0, :, 2:5] + template + View slice(First first, Rest... rest) + { + auto r = detail::compute_slice(shape_, strides_, first, rest...); + return {data_ + r.ptr_offset, std::move(r.shape), std::move(r.strides)}; + } + + template + View slice(First first, Rest... rest) const + { + auto r = detail::compute_slice(shape_, strides_, first, rest...); + return {data_ + r.ptr_offset, std::move(r.shape), std::move(r.strides)}; + } + + //-------------------------------------------------------------------------- + // Assignment operators + + //! Copy assignment: element-wise deep copy (writes through data pointer). + //! Without this, the compiler's implicit copy assignment just copies the + //! View metadata (pointer, shape, strides) instead of the viewed data. + View& operator=(const View& other) + { + size_t n = size(); + for (size_t i = 0; i < n; ++i) + data_[flat_to_offset(i)] = other[i]; + return *this; + } + + //! Fill all elements with a scalar + View& operator=(T val) + { + size_t n = size(); + for (size_t i = 0; i < n; ++i) + data_[flat_to_offset(i)] = val; + return *this; + } + + //! Assignment from initializer_list (for 1D views) + View& operator=(std::initializer_list vals) + { + auto it = vals.begin(); + for (size_t i = 0; i < size() && it != vals.end(); ++i, ++it) + data_[flat_to_offset(i)] = *it; + return *this; + } + + //! Assignment from another View + template + View& operator=(const View& other) + { + size_t n = size(); + for (size_t i = 0; i < n; ++i) + data_[flat_to_offset(i)] = other[i]; + return *this; + } + + //! Assignment from Tensor (forward-declared, defined after Tensor) + template + View& operator=(const Tensor& other); + + //! Compound addition from Tensor (forward-declared, defined after Tensor) + template + View& operator+=(const Tensor& o); + + //! Compound multiply by scalar + View& operator*=(T val) + { + size_t n = size(); + for (size_t i = 0; i < n; ++i) + data_[flat_to_offset(i)] *= val; + return *this; + } + + //! Compound divide by scalar + View& operator/=(T val) + { + size_t n = size(); + for (size_t i = 0; i < n; ++i) + data_[flat_to_offset(i)] /= val; + return *this; + } + + //-------------------------------------------------------------------------- + // Reductions + + //! Sum of all elements + T sum() const + { + // remove_const needed so accumulator is mutable when T is const-qualified + std::remove_const_t s = 0; + size_t n = size(); + for (size_t i = 0; i < n; ++i) + s += data_[flat_to_offset(i)]; + return s; + } + + //-------------------------------------------------------------------------- + // Iterators + // + // Lightweight row-major iterator parameterized on pointer type (Ptr). + // Stores a flat logical position and converts to a physical offset on each + // dereference via divmod over shape/strides. For contiguous 1D views (the + // common case) the divmod chain reduces to a single multiply-by-1, which + // the compiler optimizes away. + // + // view_iterator = mutable iterator (from non-const View) + // view_iterator = read-only iterator (from const View) + + template + class view_iterator { + Ptr base_; + size_t count_; + const size_t* shape_; + const size_t* strides_; + size_t ndim_; + + public: + using iterator_category = std::random_access_iterator_tag; + using value_type = std::remove_const_t; + using difference_type = std::ptrdiff_t; + using pointer = Ptr; + using reference = decltype(*std::declval()); + + view_iterator(Ptr base, size_t count, const View* v) + : base_(base), count_(count), shape_(v->shape_.data()), + strides_(v->strides_.data()), ndim_(v->shape_.size()) + {} + + reference operator*() const { return base_[offset()]; } + reference operator[](difference_type n) const + { + return base_[offset_of(count_ + n)]; + } + view_iterator& operator++() + { + ++count_; + return *this; + } + view_iterator operator++(int) + { + auto tmp = *this; + ++count_; + return tmp; + } + view_iterator& operator--() + { + --count_; + return *this; + } + view_iterator operator+(difference_type n) const + { + auto tmp = *this; + tmp.count_ += n; + return tmp; + } + view_iterator operator-(difference_type n) const + { + auto tmp = *this; + tmp.count_ -= n; + return tmp; + } + difference_type operator-(const view_iterator& o) const + { + return static_cast(count_) - + static_cast(o.count_); + } + view_iterator& operator+=(difference_type n) + { + count_ += n; + return *this; + } + view_iterator& operator-=(difference_type n) + { + count_ -= n; + return *this; + } + bool operator==(const view_iterator& o) const { return count_ == o.count_; } + bool operator!=(const view_iterator& o) const { return count_ != o.count_; } + bool operator<(const view_iterator& o) const { return count_ < o.count_; } + bool operator>(const view_iterator& o) const { return count_ > o.count_; } + bool operator<=(const view_iterator& o) const { return count_ <= o.count_; } + bool operator>=(const view_iterator& o) const { return count_ >= o.count_; } + friend view_iterator operator+(difference_type n, const view_iterator& it) + { + return it + n; + } + + private: + size_t offset() const { return offset_of(count_); } + size_t offset_of(size_t flat) const + { + size_t off = 0; + for (int d = static_cast(ndim_) - 1; d >= 0; --d) { + off += (flat % shape_[d]) * strides_[d]; + flat /= shape_[d]; + } + return off; + } + }; + + using iterator = view_iterator; + using const_iterator = view_iterator; + + iterator begin() { return {data_, 0, this}; } + iterator end() { return {data_, size(), this}; } + const_iterator begin() const { return cbegin(); } + const_iterator end() const { return cend(); } + const_iterator cbegin() const { return {data_, 0, this}; } + const_iterator cend() const { return {data_, size(), this}; } + +private: + //! Convert a logical flat index (row-major) to a physical element offset + size_t flat_to_offset(size_t flat) const + { + size_t off = 0; + for (int d = static_cast(shape_.size()) - 1; d >= 0; --d) { + off += (flat % shape_[d]) * strides_[d]; + flat /= shape_[d]; + } + return off; + } + + T* data_; + vector shape_; + vector strides_; +}; + +//============================================================================== +// Tensor: dynamic-rank N-dimensional tensor. +// +// Stores elements in a contiguous row-major vector> +// with a dynamic shape. +//============================================================================== + +template +class Tensor { +public: + using value_type = T; + using stored_type = storage_type; + using iterator = typename vector::iterator; + using const_iterator = typename vector::const_iterator; + + //-------------------------------------------------------------------------- + // Constructors + + Tensor() = default; + + //! Construct with shape (uninitialized for arithmetic types via vector + //! resize) + explicit Tensor(vector shape) + : shape_(std::move(shape)), data_(compute_size()) + {} + + //! Construct with shape and fill value + Tensor(vector shape, T fill) + : shape_(std::move(shape)), data_(compute_size(), fill) + {} + + //! Construct from initializer_list shape + explicit Tensor(std::initializer_list shape) + : shape_(shape), data_(compute_size()) + {} + + //! Construct from initializer_list shape with fill + Tensor(std::initializer_list shape, T fill) + : shape_(shape), data_(compute_size(), fill) + {} + + //! 1D copy from raw pointer + count + Tensor(const T* ptr, size_t count) : shape_({count}), data_(ptr, ptr + count) + {} + + //! Copy from View (preserves view's shape) + template + explicit Tensor(const View& v) : shape_(v.shape_vec()) + { + size_t n = v.size(); + data_.resize(n); + for (size_t i = 0; i < n; ++i) + data_[i] = v[i]; + } + + //-------------------------------------------------------------------------- + // Assignment + + //! Assignment from View + template + Tensor& operator=(const View& v) + { + shape_ = v.shape_vec(); + size_t n = v.size(); + data_.resize(n); + for (size_t i = 0; i < n; ++i) + data_[i] = v[i]; + return *this; + } + + //! Assignment from initializer_list of values (1D) + Tensor& operator=(std::initializer_list vals) + { + shape_ = {vals.size()}; + data_.assign(vals.begin(), vals.end()); + return *this; + } + + //-------------------------------------------------------------------------- + // Accessors + + stored_type* data() { return data_.data(); } + const stored_type* data() const { return data_.data(); } + size_t size() const { return data_.size(); } + const vector& shape() const { return shape_; } + size_t shape(size_t dim) const + { + return dim < shape_.size() ? shape_[dim] : 0; + } + size_t ndim() const { return shape_.size(); } + bool empty() const { return data_.empty(); } + + //-------------------------------------------------------------------------- + // Indexing (row-major) + + template + stored_type& operator()(Indices... indices) + { + const size_t idx[] = {static_cast(indices)...}; + size_t off = 0; + for (size_t d = 0; d < sizeof...(Indices); ++d) + off = off * shape_[d] + idx[d]; + return data_[off]; + } + + template + const stored_type& operator()(Indices... indices) const + { + const size_t idx[] = {static_cast(indices)...}; + size_t off = 0; + for (size_t d = 0; d < sizeof...(Indices); ++d) + off = off * shape_[d] + idx[d]; + return data_[off]; + } + + stored_type& operator[](size_t i) { return data_[i]; } + const stored_type& operator[](size_t i) const { return data_[i]; } + + //! First and last element + stored_type& front() { return data_.front(); } + const stored_type& front() const { return data_.front(); } + stored_type& back() { return data_.back(); } + const stored_type& back() const { return data_.back(); } + + //-------------------------------------------------------------------------- + // Iterators + + iterator begin() { return data_.begin(); } + iterator end() { return data_.end(); } + const_iterator begin() const { return data_.begin(); } + const_iterator end() const { return data_.end(); } + const_iterator cbegin() const { return data_.cbegin(); } + const_iterator cend() const { return data_.cend(); } + + //-------------------------------------------------------------------------- + // Mutation + + void resize(const vector& shape) + { + shape_ = shape; + data_.resize(compute_size()); + } + + void resize(std::initializer_list shape) + { + shape_.assign(shape.begin(), shape.end()); + data_.resize(compute_size()); + } + + void reshape(const vector& new_shape) { shape_ = new_shape; } + + void fill(T val) { std::fill(data_.begin(), data_.end(), val); } + + //-------------------------------------------------------------------------- + // View accessors + + //! Fix one axis at a given index, returning an (N-1)-dimensional view + //! Multi-axis slice. Each argument corresponds to one axis and is either: + //! - an integer (fixes that axis, rank-reducing) + //! - All (keeps entire axis) + //! - Range (keeps sub-range along that axis) + //! Example: t.slice(0, all, range(2, 5)) == numpy t[0, :, 2:5] + template + View slice(First first, Rest... rest) + { + auto strides = compute_strides(); + auto r = detail::compute_slice(shape_, strides, first, rest...); + return { + data_.data() + r.ptr_offset, std::move(r.shape), std::move(r.strides)}; + } + + template + View slice(First first, Rest... rest) const + { + auto strides = compute_strides(); + auto r = detail::compute_slice(shape_, strides, first, rest...); + return { + data_.data() + r.ptr_offset, std::move(r.shape), std::move(r.strides)}; + } + + //! Flat 1D view of all elements + View flat() + { + return {data_.data(), {data_.size()}, {size_t(1)}}; + } + View flat() const + { + return {data_.data(), {data_.size()}, {size_t(1)}}; + } + + //-------------------------------------------------------------------------- + // Reductions and transforms + + //! Sum of all elements + T sum() const + { + T s = T(0); + for (size_t i = 0; i < data_.size(); ++i) + s += data_[i]; + return s; + } + + //! Sum along an axis, reducing rank by 1 (defined out-of-line below) + Tensor sum(size_t axis) const; + + //! Product of all elements + T prod() const + { + T p = T(1); + for (size_t i = 0; i < data_.size(); ++i) + p *= data_[i]; + return p; + } + + //! True if any element is nonzero + bool any() const + { + for (size_t i = 0; i < data_.size(); ++i) + if (data_[i]) + return true; + return false; + } + + //! True if all elements are nonzero + bool all() const + { + for (size_t i = 0; i < data_.size(); ++i) + if (!data_[i]) + return false; + return true; + } + + //! Flat index of the minimum element + size_t argmin() const + { + return static_cast(std::distance(data_.data(), + std::min_element(data_.data(), data_.data() + data_.size()))); + } + + //! Reverse element order along an axis (e.g. flip(0) reverses rows) + Tensor flip(size_t axis) const + { + size_t outer_size = 1; + for (size_t d = 0; d < axis; ++d) + outer_size *= shape_[d]; + size_t axis_size = shape_[axis]; + size_t inner_size = 1; + for (size_t d = axis + 1; d < shape_.size(); ++d) + inner_size *= shape_[d]; + + Tensor r(shape_); + for (size_t o = 0; o < outer_size; ++o) + for (size_t a = 0; a < axis_size; ++a) + for (size_t i = 0; i < inner_size; ++i) + r.data_[(o * axis_size + (axis_size - 1 - a)) * inner_size + i] = + data_[(o * axis_size + a) * inner_size + i]; + return r; + } + + //-------------------------------------------------------------------------- + // Operators + + Tensor& operator+=(T val) + { + for (auto& x : data_) + x += val; + return *this; + } + Tensor& operator-=(T val) + { + for (auto& x : data_) + x -= val; + return *this; + } + Tensor& operator*=(T val) + { + for (auto& x : data_) + x *= val; + return *this; + } + Tensor& operator/=(T val) + { + for (auto& x : data_) + x /= val; + return *this; + } + Tensor& operator+=(const Tensor& o) + { + for (size_t i = 0; i < data_.size(); ++i) + data_[i] += o.data_[i]; + return *this; + } + + Tensor operator+(const Tensor& o) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data_[i] = data_[i] + o.data_[i]; + return r; + } + Tensor operator-(const Tensor& o) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data_[i] = data_[i] - o.data_[i]; + return r; + } + Tensor operator/(const Tensor& o) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data_[i] = data_[i] / o.data_[i]; + return r; + } + + Tensor operator+(T val) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data_[i] = data_[i] + val; + return r; + } + Tensor operator-(T val) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data_[i] = data_[i] - val; + return r; + } + Tensor operator*(T val) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data_[i] = data_[i] * val; + return r; + } + + Tensor operator<=(T val) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data()[i] = data_[i] <= val; + return r; + } + Tensor operator<(T val) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data()[i] = data_[i] < val; + return r; + } + Tensor operator>=(T val) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data()[i] = data_[i] >= val; + return r; + } + Tensor operator>(T val) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data()[i] = data_[i] > val; + return r; + } + Tensor operator<(const Tensor& o) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data()[i] = data_[i] < o.data_[i]; + return r; + } + +private: + size_t compute_size() const + { + size_t s = 1; + for (auto d : shape_) + s *= d; + return s; + } + + //! Compute row-major strides from shape + vector compute_strides() const + { + vector strides(shape_.size()); + if (!shape_.empty()) { + strides.back() = 1; + for (int d = static_cast(shape_.size()) - 2; d >= 0; --d) + strides[d] = strides[d + 1] * shape_[d + 1]; + } + return strides; + } + + //-------------------------------------------------------------------------- + // Data members + + vector shape_; + vector> data_; +}; + +//============================================================================== +// Non-member operators (scalar op tensor) +//============================================================================== + +template +Tensor operator*(T val, const Tensor& arr) +{ + return arr * val; +} + +template +Tensor operator+(T val, const Tensor& arr) +{ + return arr + val; +} + +// Mixed-type arithmetic: Tensor op Tensor -> Tensor +// A SFINAE guard is used here, as without !is_same Tensor * Tensor +// would be ambiguous between the member operator* and this non-member function. +template::value>> +Tensor operator*(const Tensor& a, const Tensor& b) +{ + Tensor r(a.shape()); + for (size_t i = 0; i < a.size(); ++i) + r.data()[i] = + static_cast(a.data()[i]) * static_cast(b.data()[i]); + return r; +} + +// Same SFINAE guard as operator* above. +template::value>> +Tensor operator/(const Tensor& a, const Tensor& b) +{ + Tensor r(a.shape()); + for (size_t i = 0; i < a.size(); ++i) + r.data()[i] = + static_cast(a.data()[i]) / static_cast(b.data()[i]); + return r; +} + +//============================================================================== +// Out-of-line method definitions (require complete types) +//============================================================================== + +template +template +View& View::operator=(const Tensor& other) +{ + size_t n = size(); + for (size_t i = 0; i < n; ++i) + data_[flat_to_offset(i)] = static_cast(other.data()[i]); + return *this; +} + +template +template +View& View::operator+=(const Tensor& o) +{ + size_t n = size(); + for (size_t i = 0; i < n; ++i) + data_[flat_to_offset(i)] += o.data()[i]; + return *this; +} + +template +Tensor Tensor::sum(size_t axis) const +{ + // Build output shape (all dims except the summed axis) + vector out_shape; + for (size_t d = 0; d < shape_.size(); ++d) + if (d != axis) + out_shape.push_back(shape_[d]); + + // Split dimensions into three zones: outer | axis | inner + size_t outer_size = 1; + for (size_t d = 0; d < axis; ++d) + outer_size *= shape_[d]; + size_t axis_size = shape_[axis]; + size_t inner_size = 1; + for (size_t d = axis + 1; d < shape_.size(); ++d) + inner_size *= shape_[d]; + + Tensor result(out_shape, T(0)); + for (size_t o = 0; o < outer_size; ++o) + for (size_t a = 0; a < axis_size; ++a) + for (size_t i = 0; i < inner_size; ++i) + result.data()[o * inner_size + i] += + data_[(o * axis_size + a) * inner_size + i]; + + return result; +} + +//============================================================================== +// StaticTensor2D: compile-time fixed 2D tensor. +//============================================================================== + +template +class StaticTensor2D { +public: + using value_type = T; + + //-------------------------------------------------------------------------- + // Indexing + + //! Templated to accept enum class indices (e.g. GlobalTally, TallyResult) + //! which don't implicitly convert to integer types. + template + T& operator()(I0 i, I1 j) + { + return data_[static_cast(i) * C + static_cast(j)]; + } + template + const T& operator()(I0 i, I1 j) const + { + return data_[static_cast(i) * C + static_cast(j)]; + } + + //-------------------------------------------------------------------------- + // Accessors + + T* data() { return data_; } + const T* data() const { return data_; } + constexpr size_t size() const { return R * C; } + std::array shape() const { return {R, C}; } + + //-------------------------------------------------------------------------- + // Mutation + + void fill(T val) { std::fill(data_, data_ + R * C, val); } + + //-------------------------------------------------------------------------- + // Iterators + + T* begin() { return data_; } + T* end() { return data_ + R * C; } + const T* begin() const { return data_; } + const T* end() const { return data_ + R * C; } + + //-------------------------------------------------------------------------- + // View accessors + + //! Multi-axis slice (same interface as Tensor/View). + template + View slice(First first, Rest... rest) + { + vector sh = {R, C}; + vector st = {C, 1}; + auto r = detail::compute_slice(sh, st, first, rest...); + return {data_ + r.ptr_offset, std::move(r.shape), std::move(r.strides)}; + } + template + View slice(First first, Rest... rest) const + { + vector sh = {R, C}; + vector st = {C, 1}; + auto r = detail::compute_slice(sh, st, first, rest...); + return {data_ + r.ptr_offset, std::move(r.shape), std::move(r.strides)}; + } + + //! Flat view (1D, contiguous) + View flat() { return {data_, {R * C}, {size_t(1)}}; } + View flat() const { return {data_, {R * C}, {size_t(1)}}; } + +private: + //-------------------------------------------------------------------------- + // Data members + + T data_[R * C] = {}; +}; + +//============================================================================== +// Non-member functions +//============================================================================== + +template +Tensor zeros(std::initializer_list shape) +{ + vector s(shape); + return Tensor(std::move(s), T(0)); +} + +template +Tensor zeros(const vector& shape) +{ + return Tensor(shape, T(0)); +} + +template +Tensor ones(std::initializer_list shape) +{ + vector s(shape); + return Tensor(std::move(s), T(1)); +} + +template +Tensor ones(const vector& shape) +{ + return Tensor(shape, T(1)); +} + +template +Tensor zeros_like(const Tensor& o) +{ + return Tensor(o.shape(), T(0)); +} + +template +Tensor full_like(const Tensor& o, V val) +{ + return Tensor(o.shape(), static_cast(val)); +} + +//! Return a 1D tensor of n evenly spaced values from start to stop (inclusive) +template +Tensor linspace(T start, T stop, size_t n) +{ + Tensor result({n}); + if (n < 2) { + result[0] = start; + return result; + } + for (size_t i = 0; i < n; ++i) { + result[i] = + start + static_cast(i) * (stop - start) / static_cast(n - 1); + } + return result; +} + +//! Concatenate two 1D tensors end-to-end +template +Tensor concatenate(const Tensor& a, const Tensor& b) +{ + size_t total = a.size() + b.size(); + Tensor result({total}); + std::copy(a.data(), a.data() + a.size(), result.data()); + std::copy(b.data(), b.data() + b.size(), result.data() + a.size()); + return result; +} + +//! Element-wise natural logarithm +template +Tensor log(const Tensor& a) +{ + Tensor r(a.shape()); + for (size_t i = 0; i < a.size(); ++i) + r.data()[i] = std::log(a.data()[i]); + return r; +} + +//! Element-wise absolute value +template +Tensor abs(const Tensor& a) +{ + Tensor r(a.shape()); + for (size_t i = 0; i < a.size(); ++i) + r.data()[i] = std::abs(a.data()[i]); + return r; +} + +//! Element-wise conditional: select from true_val where cond is true, +//! otherwise use false_val +template +Tensor where( + const Tensor& cond, const Tensor& true_val, V false_val) +{ + Tensor r(cond.shape()); + for (size_t i = 0; i < cond.size(); ++i) + r.data()[i] = + cond.data()[i] ? true_val.data()[i] : static_cast(false_val); + return r; +} + +//! Replace NaN/Inf values with finite substitutes +template +Tensor nan_to_num(const Tensor& a, T nan_val = T(0), + T posinf_val = std::numeric_limits::max(), + T neginf_val = std::numeric_limits::lowest()) +{ + Tensor r(a.shape()); + for (size_t i = 0; i < a.size(); ++i) { + T val = a.data()[i]; + if (std::isnan(val)) + r.data()[i] = nan_val; + else if (std::isinf(val)) + r.data()[i] = val > 0 ? posinf_val : neginf_val; + else + r.data()[i] = val; + } + return r; +} + +//============================================================================== +// Type traits +//============================================================================== + +//! Type trait that is true for Tensor and StaticTensor2D. +//! Used by hdf5_interface.h to select the correct write_dataset overload. +template +struct is_tensor : std::false_type {}; + +template +struct is_tensor> : std::true_type {}; + +template +struct is_tensor> : std::true_type {}; + +} // namespace tensor +} // namespace openmc + +#endif // OPENMC_TENSOR_H diff --git a/include/openmc/thermal.h b/include/openmc/thermal.h index de0767d0a..86254b923 100644 --- a/include/openmc/thermal.h +++ b/include/openmc/thermal.h @@ -5,7 +5,7 @@ #include #include -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include "openmc/angle_energy.h" #include "openmc/endf.h" diff --git a/include/openmc/urr.h b/include/openmc/urr.h index 1e6037158..d40c2aff7 100644 --- a/include/openmc/urr.h +++ b/include/openmc/urr.h @@ -3,7 +3,7 @@ #ifndef OPENMC_URR_H #define OPENMC_URR_H -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include "openmc/constants.h" #include "openmc/hdf5_interface.h" @@ -40,11 +40,11 @@ public: * below, obviously, values of the CDF are stored. For the xs_values * variable, the columns line up with the index of cdf_values. */ - xt::xtensor cdf_values_; // Note: must be row major! - xt::xtensor xs_values_; + tensor::Tensor cdf_values_; // Note: must be row major! + tensor::Tensor xs_values_; // Number of points in the CDF - auto n_cdf() const { return cdf_values_.shape()[1]; } + auto n_cdf() const { return cdf_values_.shape(1); } //! \brief Load the URR data from the provided HDF5 group explicit UrrData(hid_t group_id); diff --git a/include/openmc/volume_calc.h b/include/openmc/volume_calc.h index fa8d3d65e..9d3f1d026 100644 --- a/include/openmc/volume_calc.h +++ b/include/openmc/volume_calc.h @@ -12,8 +12,8 @@ #include "openmc/tallies/trigger.h" #include "openmc/vector.h" +#include "openmc/tensor.h" #include "pugixml.hpp" -#include "xtensor/xtensor.hpp" #ifdef _OPENMP #include #endif diff --git a/include/openmc/weight_windows.h b/include/openmc/weight_windows.h index 0d7435ca2..97abcfe82 100644 --- a/include/openmc/weight_windows.h +++ b/include/openmc/weight_windows.h @@ -143,10 +143,10 @@ public: const vector& energy_bounds() const { return energy_bounds_; } - void set_bounds(const xt::xtensor& lower_ww_bounds, - const xt::xtensor& upper_bounds); + void set_bounds(const tensor::Tensor& lower_ww_bounds, + const tensor::Tensor& upper_bounds); - void set_bounds(const xt::xtensor& lower_bounds, double ratio); + void set_bounds(const tensor::Tensor& lower_bounds, double ratio); void set_bounds( span lower_bounds, span upper_bounds); @@ -182,11 +182,11 @@ public: const std::unique_ptr& mesh() const { return model::meshes[mesh_idx_]; } - const xt::xtensor& lower_ww_bounds() const { return lower_ww_; } - xt::xtensor& lower_ww_bounds() { return lower_ww_; } + const tensor::Tensor& lower_ww_bounds() const { return lower_ww_; } + tensor::Tensor& lower_ww_bounds() { return lower_ww_; } - const xt::xtensor& upper_ww_bounds() const { return upper_ww_; } - xt::xtensor& upper_ww_bounds() { return upper_ww_; } + const tensor::Tensor& upper_ww_bounds() const { return upper_ww_; } + tensor::Tensor& upper_ww_bounds() { return upper_ww_; } ParticleType particle_type() const { return particle_type_; } @@ -197,9 +197,9 @@ private: int64_t index_; //!< Index into weight windows vector ParticleType particle_type_; //!< Particle type to apply weight windows to vector energy_bounds_; //!< Energy boundaries [eV] - xt::xtensor lower_ww_; //!< Lower weight window bounds (shape: + tensor::Tensor lower_ww_; //!< Lower weight window bounds (shape: //!< energy_bins, mesh_bins (k, j, i)) - xt::xtensor + tensor::Tensor upper_ww_; //!< Upper weight window bounds (shape: energy_bins, mesh_bins) double survival_ratio_ {3.0}; //!< Survival weight ratio double max_lb_ratio_ {1.0}; //!< Maximum lower bound to particle weight ratio diff --git a/include/openmc/wmp.h b/include/openmc/wmp.h index 6a4abd867..5cc04e595 100644 --- a/include/openmc/wmp.h +++ b/include/openmc/wmp.h @@ -2,7 +2,7 @@ #define OPENMC_WMP_H #include "hdf5.h" -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include #include @@ -78,9 +78,9 @@ public: int fit_order_; //!< Order of the fit bool fissionable_; //!< Is the nuclide fissionable? vector window_info_; // Information about a window - xt::xtensor + tensor::Tensor curvefit_; // Curve fit coefficients (window, poly order, reaction) - xt::xtensor, 2> data_; //!< Poles and residues + tensor::Tensor> data_; //!< Poles and residues // Constant data static constexpr int MAX_POLY_COEFFICIENTS = diff --git a/include/openmc/xml_interface.h b/include/openmc/xml_interface.h index f49613ecd..17a34e5c7 100644 --- a/include/openmc/xml_interface.h +++ b/include/openmc/xml_interface.h @@ -5,9 +5,8 @@ #include // for stringstream #include +#include "openmc/tensor.h" #include "pugixml.hpp" -#include "xtensor/xadapt.hpp" -#include "xtensor/xarray.hpp" #include "openmc/position.h" #include "openmc/vector.h" @@ -42,12 +41,11 @@ vector get_node_array( } template -xt::xarray get_node_xarray( +tensor::Tensor get_node_tensor( pugi::xml_node node, const char* name, bool lowercase = false) { vector v = get_node_array(node, name, lowercase); - vector shape = {v.size()}; - return xt::adapt(v, shape); + return tensor::Tensor(v.data(), v.size()); } std::vector get_node_position_array( diff --git a/include/openmc/xsdata.h b/include/openmc/xsdata.h index feafde68d..c9dbde986 100644 --- a/include/openmc/xsdata.h +++ b/include/openmc/xsdata.h @@ -4,7 +4,7 @@ #ifndef OPENMC_XSDATA_H #define OPENMC_XSDATA_H -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include "openmc/hdf5_interface.h" #include "openmc/memory.h" @@ -69,26 +69,26 @@ private: public: // The following quantities have the following dimensions: // [angle][incoming group] - xt::xtensor total; - xt::xtensor absorption; - xt::xtensor nu_fission; - xt::xtensor prompt_nu_fission; - xt::xtensor kappa_fission; - xt::xtensor fission; - xt::xtensor inverse_velocity; + tensor::Tensor total; + tensor::Tensor absorption; + tensor::Tensor nu_fission; + tensor::Tensor prompt_nu_fission; + tensor::Tensor kappa_fission; + tensor::Tensor fission; + tensor::Tensor inverse_velocity; // decay_rate has the following dimensions: // [angle][delayed group] - xt::xtensor decay_rate; + tensor::Tensor decay_rate; // delayed_nu_fission has the following dimensions: // [angle][delayed group][incoming group] - xt::xtensor delayed_nu_fission; + tensor::Tensor delayed_nu_fission; // chi_prompt has the following dimensions: // [angle][incoming group][outgoing group] - xt::xtensor chi_prompt; + tensor::Tensor chi_prompt; // chi_delayed has the following dimensions: // [angle][incoming group][outgoing group][delayed group] - xt::xtensor chi_delayed; + tensor::Tensor chi_delayed; // scatter has the following dimensions: [angle] vector> scatter; diff --git a/src/bank.cpp b/src/bank.cpp index 33790379b..5afdc2eca 100644 --- a/src/bank.cpp +++ b/src/bank.cpp @@ -7,6 +7,7 @@ #include "openmc/vector.h" #include +#include namespace openmc { diff --git a/src/bremsstrahlung.cpp b/src/bremsstrahlung.cpp index d77066fb0..ec1088101 100644 --- a/src/bremsstrahlung.cpp +++ b/src/bremsstrahlung.cpp @@ -6,7 +6,7 @@ #include "openmc/search.h" #include "openmc/settings.h" -#include "xtensor/xmath.hpp" +#include "openmc/tensor.h" namespace openmc { @@ -16,8 +16,8 @@ namespace openmc { namespace data { -xt::xtensor ttb_e_grid; -xt::xtensor ttb_k_grid; +tensor::Tensor ttb_e_grid; +tensor::Tensor ttb_k_grid; vector ttb; } // namespace data diff --git a/src/cmfd_solver.cpp b/src/cmfd_solver.cpp index 943042f67..714a5bf3a 100644 --- a/src/cmfd_solver.cpp +++ b/src/cmfd_solver.cpp @@ -5,7 +5,7 @@ #ifdef _OPENMP #include #endif -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include "openmc/bank.h" #include "openmc/capi.h" @@ -36,7 +36,7 @@ double spectral; int nx, ny, nz, ng; -xt::xtensor indexmap; +tensor::Tensor indexmap; int use_all_threads; @@ -79,15 +79,14 @@ int get_cmfd_energy_bin(const double E) // COUNT_BANK_SITES bins fission sites according to CMFD mesh and energy //============================================================================== -xt::xtensor count_bank_sites( - xt::xtensor& bins, bool* outside) +tensor::Tensor count_bank_sites( + tensor::Tensor& bins, bool* outside) { // Determine shape of array for counts std::size_t cnt_size = cmfd::nx * cmfd::ny * cmfd::nz * cmfd::ng; - vector cnt_shape = {cnt_size}; // Create array of zeros - xt::xarray cnt {cnt_shape, 0.0}; + tensor::Tensor cnt = tensor::zeros({cnt_size}); bool outside_ = false; auto bank_size = simulation::source_bank.size(); @@ -113,29 +112,22 @@ xt::xtensor count_bank_sites( bins[i] = mesh_bin * cmfd::ng + energy_bin; } - // Create copy of count data. Since ownership will be acquired by xtensor, - // std::allocator must be used to avoid Valgrind mismatched free() / delete - // warnings. int total = cnt.size(); - double* cnt_reduced = std::allocator {}.allocate(total); + tensor::Tensor counts = tensor::zeros({cnt_size}); #ifdef OPENMC_MPI // collect values from all processors MPI_Reduce( - cnt.data(), cnt_reduced, total, MPI_DOUBLE, MPI_SUM, 0, mpi::intracomm); + cnt.data(), counts.data(), total, MPI_DOUBLE, MPI_SUM, 0, mpi::intracomm); // Check if there were sites outside the mesh for any processor MPI_Reduce(&outside_, outside, 1, MPI_C_BOOL, MPI_LOR, 0, mpi::intracomm); #else - std::copy(cnt.data(), cnt.data() + total, cnt_reduced); + std::copy(cnt.data(), cnt.data() + total, counts.data()); *outside = outside_; #endif - // Adapt reduced values in array back into an xarray - auto arr = xt::adapt(cnt_reduced, total, xt::acquire_ownership(), cnt_shape); - xt::xarray counts = arr; - return counts; } @@ -151,19 +143,19 @@ extern "C" void openmc_cmfd_reweight( std::size_t src_size = cmfd::nx * cmfd::ny * cmfd::nz * cmfd::ng; // count bank sites for CMFD mesh, store bins in bank_bins for reweighting - xt::xtensor bank_bins({bank_size}, 0); + tensor::Tensor bank_bins = tensor::zeros({bank_size}); bool sites_outside; - xt::xtensor sourcecounts = + tensor::Tensor sourcecounts = count_bank_sites(bank_bins, &sites_outside); // Compute CMFD weightfactors - xt::xtensor weightfactors = xt::xtensor({src_size}, 1.); + tensor::Tensor weightfactors = tensor::ones({src_size}); if (mpi::master) { if (sites_outside) { fatal_error("Source sites outside of the CMFD mesh"); } - double norm = xt::sum(sourcecounts)() / cmfd::norm; + double norm = sourcecounts.sum() / cmfd::norm; for (int i = 0; i < src_size; i++) { if (sourcecounts[i] > 0 && cmfd_src[i] > 0) { weightfactors[i] = cmfd_src[i] * norm / sourcecounts[i]; @@ -561,7 +553,7 @@ void free_memory_cmfd() cmfd::indices.clear(); cmfd::egrid.clear(); - // Resize xtensors to be empty + // Resize tensors to be empty cmfd::indexmap.resize({0}); // Set pointers to null diff --git a/src/cross_sections.cpp b/src/cross_sections.cpp index b1bfde03d..ec9da5b8a 100644 --- a/src/cross_sections.cpp +++ b/src/cross_sections.cpp @@ -254,7 +254,7 @@ void read_ce_cross_sections(const vector>& nuc_temps, if (settings::photon_transport && settings::electron_treatment == ElectronTreatment::TTB) { // Take logarithm of energies since they are log-log interpolated - data::ttb_e_grid = xt::log(data::ttb_e_grid); + data::ttb_e_grid = tensor::log(data::ttb_e_grid); } // Show minimum/maximum temperature diff --git a/src/distribution_angle.cpp b/src/distribution_angle.cpp index 50f1aca11..3433f269e 100644 --- a/src/distribution_angle.cpp +++ b/src/distribution_angle.cpp @@ -2,8 +2,7 @@ #include // for abs, copysign -#include "xtensor/xarray.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/endf.h" #include "openmc/hdf5_interface.h" @@ -30,7 +29,7 @@ AngleDistribution::AngleDistribution(hid_t group) hid_t dset = open_dataset(group, "mu"); read_attribute(dset, "offsets", offsets); read_attribute(dset, "interpolation", interp); - xt::xarray temp; + tensor::Tensor temp; read_dataset(dset, temp); close_dataset(dset); @@ -41,13 +40,13 @@ AngleDistribution::AngleDistribution(hid_t group) if (i < n_energy - 1) { n = offsets[i + 1] - j; } else { - n = temp.shape()[1] - j; + n = temp.shape(1) - j; } // Create and initialize tabular distribution - auto xs = xt::view(temp, 0, xt::range(j, j + n)); - auto ps = xt::view(temp, 1, xt::range(j, j + n)); - auto cs = xt::view(temp, 2, xt::range(j, j + n)); + tensor::View xs = temp.slice(0, tensor::range(j, j + n)); + tensor::View ps = temp.slice(1, tensor::range(j, j + n)); + tensor::View cs = temp.slice(2, tensor::range(j, j + n)); vector x {xs.begin(), xs.end()}; vector p {ps.begin(), ps.end()}; vector c {cs.begin(), cs.end()}; diff --git a/src/distribution_energy.cpp b/src/distribution_energy.cpp index a4a5ce9e1..2f8e6cf1a 100644 --- a/src/distribution_energy.cpp +++ b/src/distribution_energy.cpp @@ -4,7 +4,7 @@ #include // for size_t #include // for back_inserter -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/endf.h" #include "openmc/hdf5_interface.h" @@ -60,11 +60,11 @@ ContinuousTabular::ContinuousTabular(hid_t group) hid_t dset = open_dataset(group, "energy"); // Get interpolation parameters - xt::xarray temp; + tensor::Tensor temp; read_attribute(dset, "interpolation", temp); - auto temp_b = xt::view(temp, 0); // view of breakpoints - auto temp_i = xt::view(temp, 1); // view of interpolation parameters + tensor::View temp_b = temp.slice(0); // breakpoints + tensor::View temp_i = temp.slice(1); // interpolation parameters std::copy(temp_b.begin(), temp_b.end(), std::back_inserter(breakpoints_)); for (const auto i : temp_i) @@ -85,7 +85,7 @@ ContinuousTabular::ContinuousTabular(hid_t group) read_attribute(dset, "interpolation", interp); read_attribute(dset, "n_discrete_lines", n_discrete); - xt::xarray eout; + tensor::Tensor eout; read_dataset(dset, eout); close_dataset(dset); @@ -96,7 +96,7 @@ ContinuousTabular::ContinuousTabular(hid_t group) if (i < n_energy - 1) { n = offsets[i + 1] - j; } else { - n = eout.shape()[1] - j; + n = eout.shape(1) - j; } // Assign interpolation scheme and number of discrete lines @@ -105,15 +105,15 @@ ContinuousTabular::ContinuousTabular(hid_t group) d.n_discrete = n_discrete[i]; // Copy data - d.e_out = xt::view(eout, 0, xt::range(j, j + n)); - d.p = xt::view(eout, 1, xt::range(j, j + n)); + d.e_out = eout.slice(0, tensor::range(j, j + n)); + d.p = eout.slice(1, tensor::range(j, j + n)); // To get answers that match ACE data, for now we still use the tabulated // CDF values that were passed through to the HDF5 library. At a later // time, we can remove the CDF values from the HDF5 library and // reconstruct them using the PDF if (true) { - d.c = xt::view(eout, 2, xt::range(j, j + n)); + d.c = eout.slice(2, tensor::range(j, j + n)); } else { // Calculate cumulative distribution function -- discrete portion for (int k = 0; k < d.n_discrete; ++k) { diff --git a/src/eigenvalue.cpp b/src/eigenvalue.cpp index dc4fbb420..bc8dcc9ea 100644 --- a/src/eigenvalue.cpp +++ b/src/eigenvalue.cpp @@ -1,9 +1,6 @@ #include "openmc/eigenvalue.h" -#include "xtensor/xbuilder.hpp" -#include "xtensor/xmath.hpp" -#include "xtensor/xtensor.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/array.h" #include "openmc/bank.h" @@ -39,7 +36,7 @@ namespace simulation { double keff_generation; array k_sum; vector entropy; -xt::xtensor source_frac; +tensor::Tensor source_frac; } // namespace simulation @@ -452,7 +449,7 @@ int openmc_get_keff(double* k_combined) const auto& gt = simulation::global_tallies; array kv {}; - xt::xtensor cov = xt::zeros({3, 3}); + tensor::Tensor cov = tensor::zeros({3, 3}); kv[0] = gt(GlobalTally::K_COLLISION, TallyResult::SUM) / n; kv[1] = gt(GlobalTally::K_ABSORPTION, TallyResult::SUM) / n; kv[2] = gt(GlobalTally::K_TRACKLENGTH, TallyResult::SUM) / n; @@ -591,7 +588,7 @@ void shannon_entropy() { // Get source weight in each mesh bin bool sites_outside; - xt::xtensor p = + tensor::Tensor p = simulation::entropy_mesh->count_sites(simulation::fission_bank.data(), simulation::fission_bank.size(), &sites_outside); @@ -603,7 +600,7 @@ void shannon_entropy() if (mpi::master) { // Normalize to total weight of bank sites - p /= xt::sum(p); + p /= p.sum(); // Sum values to obtain Shannon entropy double H = 0.0; @@ -627,7 +624,7 @@ void ufs_count_sites() std::size_t n = simulation::ufs_mesh->n_bins(); double vol_frac = simulation::ufs_mesh->volume_frac_; - simulation::source_frac = xt::xtensor({n}, vol_frac); + simulation::source_frac = tensor::Tensor({n}, vol_frac); } else { // count number of source sites in each ufs mesh cell @@ -649,7 +646,7 @@ void ufs_count_sites() #endif // Normalize to total weight to get fraction of source in each cell - double total = xt::sum(simulation::source_frac)(); + double total = simulation::source_frac.sum(); simulation::source_frac /= total; // Since the total starting weight is not equal to n_particles, we need to diff --git a/src/endf.cpp b/src/endf.cpp index c0c1d2e7e..b298ebe01 100644 --- a/src/endf.cpp +++ b/src/endf.cpp @@ -5,8 +5,7 @@ #include // for back_inserter #include // for runtime_error -#include "xtensor/xarray.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/array.h" #include "openmc/constants.h" @@ -153,11 +152,11 @@ Tabulated1D::Tabulated1D(hid_t dset) for (const auto i : int_temp) int_.push_back(int2interp(i)); - xt::xarray arr; + tensor::Tensor arr; read_dataset(dset, arr); - auto xs = xt::view(arr, 0); - auto ys = xt::view(arr, 1); + tensor::View xs = arr.slice(0); + tensor::View ys = arr.slice(1); std::copy(xs.begin(), xs.end(), std::back_inserter(x_)); std::copy(ys.begin(), ys.end(), std::back_inserter(y_)); @@ -229,12 +228,12 @@ double Tabulated1D::operator()(double x) const CoherentElasticXS::CoherentElasticXS(hid_t dset) { // Read 2D array from dataset - xt::xarray arr; + tensor::Tensor arr; read_dataset(dset, arr); // Get views for Bragg edges and structure factors - auto E = xt::view(arr, 0); - auto s = xt::view(arr, 1); + tensor::View E = arr.slice(0); + tensor::View s = arr.slice(1); // Copy Bragg edges and partial sums of structure factors std::copy(E.begin(), E.end(), std::back_inserter(bragg_edges_)); diff --git a/src/finalize.cpp b/src/finalize.cpp index 5ca9d5746..4ac6d09f3 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -30,7 +30,7 @@ #include "openmc/volume_calc.h" #include "openmc/weight_windows.h" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" namespace openmc { @@ -203,7 +203,7 @@ int openmc_reset() // Reset global tallies simulation::n_realizations = 0; - xt::view(simulation::global_tallies, xt::all()) = 0.0; + simulation::global_tallies.fill(0.0); simulation::k_col_abs = 0.0; simulation::k_col_tra = 0.0; diff --git a/src/hdf5_interface.cpp b/src/hdf5_interface.cpp index c56d485e2..00c6a4399 100644 --- a/src/hdf5_interface.cpp +++ b/src/hdf5_interface.cpp @@ -4,8 +4,7 @@ #include #include -#include "xtensor/xarray.hpp" -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include #include "hdf5.h" @@ -466,22 +465,19 @@ void read_dataset_lowlevel(hid_t obj_id, const char* name, hid_t mem_type_id, } template<> -void read_dataset(hid_t dset, xt::xarray>& arr, bool indep) +void read_dataset( + hid_t dset, tensor::Tensor>& tensor, bool indep) { // Get shape of dataset vector shape = object_shape(dset); - // Allocate new array to read data into - std::size_t size = 1; - for (const auto x : shape) - size *= x; - vector> buffer(size); + // Resize tensor and read data directly + vector tshape(shape.begin(), shape.end()); + tensor.resize(tshape); - // Read data from attribute - read_complex(dset, nullptr, buffer.data(), indep); - - // Adapt into xarray - arr = xt::adapt(buffer, shape); + // Read data from dataset + read_complex(dset, nullptr, + reinterpret_cast*>(tensor.data()), indep); } void read_double(hid_t obj_id, const char* name, double* buffer, bool indep) diff --git a/src/material.cpp b/src/material.cpp index 072e6deca..21b11b8b9 100644 --- a/src/material.cpp +++ b/src/material.cpp @@ -8,9 +8,7 @@ #include #include -#include "xtensor/xbuilder.hpp" -#include "xtensor/xoperation.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/capi.h" #include "openmc/container_util.h" @@ -216,7 +214,7 @@ Material::Material(pugi::xml_node node) // allocate arrays in Material object auto n = names.size(); nuclide_.reserve(n); - atom_density_ = xt::empty({n}); + atom_density_ = tensor::Tensor({n}); if (settings::photon_transport) element_.reserve(n); @@ -290,14 +288,14 @@ Material::Material(pugi::xml_node node) // Check to make sure either all atom percents or all weight percents are // given - if (!(xt::all(atom_density_ >= 0.0) || xt::all(atom_density_ <= 0.0))) { + if (!((atom_density_ >= 0.0).all() || (atom_density_ <= 0.0).all())) { fatal_error( "Cannot mix atom and weight percents in material " + std::to_string(id_)); } // Determine density if it is a sum value if (sum_density) - density_ = xt::sum(atom_density_)(); + density_ = atom_density_.sum(); if (check_for_node(node, "temperature")) { temperature_ = std::stod(get_node_value(node, "temperature")); @@ -435,7 +433,7 @@ void Material::normalize_density() // determine normalized atom percents. if given atom percents, this is // straightforward. if given weight percents, the value is w/awr and is // divided by sum(w/awr) - atom_density_ /= xt::sum(atom_density_)(); + atom_density_ /= atom_density_.sum(); // Change density in g/cm^3 to atom/b-cm. Since all values are now in // atom percent, the sum needs to be re-evaluated as 1/sum(x*awr) @@ -641,14 +639,14 @@ void Material::init_bremsstrahlung() bool positron = (particle == 1); // Allocate arrays for TTB data - ttb->pdf = xt::zeros({n_e, n_e}); - ttb->cdf = xt::zeros({n_e, n_e}); - ttb->yield = xt::zeros({n_e}); + ttb->pdf = tensor::zeros({n_e, n_e}); + ttb->cdf = tensor::zeros({n_e, n_e}); + ttb->yield = tensor::zeros({n_e}); // Allocate temporary arrays - xt::xtensor stopping_power_collision({n_e}, 0.0); - xt::xtensor stopping_power_radiative({n_e}, 0.0); - xt::xtensor dcs({n_e, n_k}, 0.0); + auto stopping_power_collision = tensor::zeros({n_e}); + auto stopping_power_radiative = tensor::zeros({n_e}); + auto dcs = tensor::zeros({n_e, n_k}); double Z_eq_sq = 0.0; double sum_density = 0.0; @@ -698,18 +696,18 @@ void Material::init_bremsstrahlung() 1.0595e-3 * std::pow(t, 5) + 7.0568e-5 * std::pow(t, 6) - 1.808e-6 * std::pow(t, 7)); stopping_power_radiative(i) *= r; - auto dcs_i = xt::view(dcs, i, xt::all()); + tensor::View dcs_i = dcs.slice(i); dcs_i *= r; } } // Total material stopping power - xt::xtensor stopping_power = + tensor::Tensor stopping_power = stopping_power_collision + stopping_power_radiative; // Loop over photon energies - xt::xtensor f({n_e}, 0.0); - xt::xtensor z({n_e}, 0.0); + auto f = tensor::zeros({n_e}); + auto z = tensor::zeros({n_e}); for (int i = 0; i < n_e - 1; ++i) { double w = data::ttb_e_grid(i); @@ -797,7 +795,8 @@ void Material::init_bremsstrahlung() } // Use logarithm of number yield since it is log-log interpolated - ttb->yield = xt::where(ttb->yield > 0.0, xt::log(ttb->yield), -500.0); + ttb->yield = + tensor::where(ttb->yield > 0.0, tensor::log(ttb->yield), -500.0); } } @@ -979,7 +978,7 @@ void Material::set_density(double density, const std::string& units) density_ = density; // Determine normalized atom percents - double sum_percent = xt::sum(atom_density_)(); + double sum_percent = atom_density_.sum(); atom_density_ /= sum_percent; // Recalculate nuclide atom densities based on given density @@ -1020,7 +1019,7 @@ void Material::set_densities( if (n != nuclide_.size()) { nuclide_.resize(n); - atom_density_ = xt::zeros({n}); + atom_density_ = tensor::zeros({n}); if (settings::photon_transport) element_.resize(n); } @@ -1181,8 +1180,8 @@ void Material::add_nuclide(const std::string& name, double density) auto n = nuclide_.size(); // Create copy of atom_density_ array with one extra entry - xt::xtensor atom_density = xt::zeros({n}); - xt::view(atom_density, xt::range(0, n - 1)) = atom_density_; + tensor::Tensor atom_density = tensor::zeros({n}); + atom_density.slice(tensor::range(0, n - 1)) = atom_density_; atom_density(n - 1) = density; atom_density_ = atom_density; diff --git a/src/mesh.cpp b/src/mesh.cpp index 789113ccc..5ab7ac398 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -6,6 +6,7 @@ #define _USE_MATH_DEFINES // to make M_PI declared in Intel and MSVC compilers #include // for ceil #include // for size_t +#include // for accumulate #include #ifdef _MSC_VER @@ -16,13 +17,7 @@ #include "mpi.h" #endif -#include "xtensor/xadapt.hpp" -#include "xtensor/xbuilder.hpp" -#include "xtensor/xeval.hpp" -#include "xtensor/xmath.hpp" -#include "xtensor/xsort.hpp" -#include "xtensor/xtensor.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include // for fmt #include "openmc/capi.h" @@ -772,11 +767,9 @@ std::string StructuredMesh::bin_label(int bin) const } } -xt::xtensor StructuredMesh::get_x_shape() const +tensor::Tensor StructuredMesh::get_shape_tensor() const { - // because method is const, shape_ is const as well and can't be adapted - auto tmp_shape = shape_; - return xt::adapt(tmp_shape, {n_dimension_}); + return tensor::Tensor(shape_.data(), static_cast(n_dimension_)); } Position StructuredMesh::sample_element( @@ -961,10 +954,11 @@ void UnstructuredMesh::to_hdf5_inner(hid_t mesh_group) const write_dataset(mesh_group, "length_multiplier", length_multiplier_); // write vertex coordinates - xt::xtensor vertices({static_cast(this->n_vertices()), 3}); + tensor::Tensor vertices( + {static_cast(this->n_vertices()), static_cast(3)}); for (int i = 0; i < this->n_vertices(); i++) { auto v = this->vertex(i); - xt::view(vertices, i, xt::all()) = xt::xarray({v.x, v.y, v.z}); + vertices.slice(i) = {v.x, v.y, v.z}; } write_dataset(mesh_group, "vertices", vertices); @@ -972,8 +966,10 @@ void UnstructuredMesh::to_hdf5_inner(hid_t mesh_group) const // write element types and connectivity vector volumes; - xt::xtensor connectivity({static_cast(this->n_bins()), 8}); - xt::xtensor elem_types({static_cast(this->n_bins()), 1}); + tensor::Tensor connectivity( + {static_cast(this->n_bins()), static_cast(8)}); + tensor::Tensor elem_types( + {static_cast(this->n_bins()), static_cast(1)}); for (int i = 0; i < this->n_bins(); i++) { auto conn = this->connectivity(i); @@ -981,21 +977,18 @@ void UnstructuredMesh::to_hdf5_inner(hid_t mesh_group) const // write linear tet element if (conn.size() == 4) { - xt::view(elem_types, i, xt::all()) = - static_cast(ElementType::LINEAR_TET); - xt::view(connectivity, i, xt::all()) = - xt::xarray({conn[0], conn[1], conn[2], conn[3], -1, -1, -1, -1}); + elem_types.slice(i) = static_cast(ElementType::LINEAR_TET); + connectivity.slice(i) = { + conn[0], conn[1], conn[2], conn[3], -1, -1, -1, -1}; // write linear hex element } else if (conn.size() == 8) { - xt::view(elem_types, i, xt::all()) = - static_cast(ElementType::LINEAR_HEX); - xt::view(connectivity, i, xt::all()) = xt::xarray({conn[0], conn[1], - conn[2], conn[3], conn[4], conn[5], conn[6], conn[7]}); + elem_types.slice(i) = static_cast(ElementType::LINEAR_HEX); + connectivity.slice(i) = { + conn[0], conn[1], conn[2], conn[3], conn[4], conn[5], conn[6], conn[7]}; } else { num_elem_skipped++; - xt::view(elem_types, i, xt::all()) = - static_cast(ElementType::UNSUPPORTED); - xt::view(connectivity, i, xt::all()) = -1; + elem_types.slice(i) = static_cast(ElementType::UNSUPPORTED); + connectivity.slice(i) = -1; } } @@ -1096,7 +1089,7 @@ int StructuredMesh::n_surface_bins() const return 4 * n_dimension_ * n_bins(); } -xt::xtensor StructuredMesh::count_sites( +tensor::Tensor StructuredMesh::count_sites( const SourceSite* bank, int64_t length, bool* outside) const { // Determine shape of array for counts @@ -1104,7 +1097,7 @@ xt::xtensor StructuredMesh::count_sites( vector shape = {m}; // Create array of zeros - xt::xarray cnt {shape, 0.0}; + auto cnt = tensor::zeros(shape); bool outside_ = false; for (int64_t i = 0; i < length; i++) { @@ -1123,31 +1116,25 @@ xt::xtensor StructuredMesh::count_sites( cnt(mesh_bin) += site.wgt; } - // Create copy of count data. Since ownership will be acquired by xtensor, - // std::allocator must be used to avoid Valgrind mismatched free() / delete - // warnings. + // Create reduced count data + auto counts = tensor::zeros(shape); int total = cnt.size(); - double* cnt_reduced = std::allocator {}.allocate(total); #ifdef OPENMC_MPI // collect values from all processors MPI_Reduce( - cnt.data(), cnt_reduced, total, MPI_DOUBLE, MPI_SUM, 0, mpi::intracomm); + cnt.data(), counts.data(), total, MPI_DOUBLE, MPI_SUM, 0, mpi::intracomm); // Check if there were sites outside the mesh for any processor if (outside) { MPI_Reduce(&outside_, outside, 1, MPI_C_BOOL, MPI_LOR, 0, mpi::intracomm); } #else - std::copy(cnt.data(), cnt.data() + total, cnt_reduced); + std::copy(cnt.data(), cnt.data() + total, counts.data()); if (outside) *outside = outside_; #endif - // Adapt reduced values in array back into an xarray - auto arr = xt::adapt(cnt_reduced, total, xt::acquire_ownership(), shape); - xt::xarray counts = arr; - return counts; } @@ -1340,10 +1327,10 @@ void StructuredMesh::surface_bins_crossed( int RegularMesh::set_grid() { - auto shape = xt::adapt(shape_, {n_dimension_}); + tensor::Tensor shape(shape_.data(), static_cast(n_dimension_)); // Check that dimensions are all greater than zero - if (xt::any(shape <= 0)) { + if ((shape <= 0).any()) { set_errmsg("All entries for a regular mesh dimensions " "must be positive."); return OPENMC_E_INVALID_ARGUMENT; @@ -1365,13 +1352,13 @@ int RegularMesh::set_grid() } // Check for negative widths - if (xt::any(width_ < 0.0)) { + if ((width_ < 0.0).any()) { set_errmsg("Cannot have a negative width on a regular mesh."); return OPENMC_E_INVALID_ARGUMENT; } // Set width and upper right coordinate - upper_right_ = xt::eval(lower_left_ + shape * width_); + upper_right_ = lower_left_ + shape * width_; } else if (upper_right_.size() > 0) { @@ -1383,7 +1370,7 @@ int RegularMesh::set_grid() } // Check that upper-right is above lower-left - if (xt::any(upper_right_ < lower_left_)) { + if ((upper_right_ < lower_left_).any()) { set_errmsg( "The upper_right coordinates of a regular mesh must be greater than " "the lower_left coordinates."); @@ -1391,11 +1378,11 @@ int RegularMesh::set_grid() } // Set width - width_ = xt::eval((upper_right_ - lower_left_) / shape); + width_ = (upper_right_ - lower_left_) / shape; } // Set material volumes - volume_frac_ = 1.0 / xt::prod(shape)(); + volume_frac_ = 1.0 / shape.prod(); element_volume_ = 1.0; for (int i = 0; i < n_dimension_; i++) { @@ -1411,7 +1398,7 @@ RegularMesh::RegularMesh(pugi::xml_node node) : StructuredMesh {node} fatal_error("Must specify on a regular mesh."); } - xt::xtensor shape = get_node_xarray(node, "dimension"); + tensor::Tensor shape = get_node_tensor(node, "dimension"); int n = n_dimension_ = shape.size(); if (n != 1 && n != 2 && n != 3) { fatal_error("Mesh must be one, two, or three dimensions."); @@ -1421,7 +1408,7 @@ RegularMesh::RegularMesh(pugi::xml_node node) : StructuredMesh {node} // Check for lower-left coordinates if (check_for_node(node, "lower_left")) { // Read mesh lower-left corner location - lower_left_ = get_node_xarray(node, "lower_left"); + lower_left_ = get_node_tensor(node, "lower_left"); } else { fatal_error("Must specify on a mesh."); } @@ -1432,11 +1419,11 @@ RegularMesh::RegularMesh(pugi::xml_node node) : StructuredMesh {node} fatal_error("Cannot specify both and on a mesh."); } - width_ = get_node_xarray(node, "width"); + width_ = get_node_tensor(node, "width"); } else if (check_for_node(node, "upper_right")) { - upper_right_ = get_node_xarray(node, "upper_right"); + upper_right_ = get_node_tensor(node, "upper_right"); } else { fatal_error("Must specify either or on a mesh."); @@ -1454,7 +1441,7 @@ RegularMesh::RegularMesh(hid_t group) : StructuredMesh {group} fatal_error("Must specify on a regular mesh."); } - xt::xtensor shape; + tensor::Tensor shape; read_dataset(group, "dimension", shape); int n = n_dimension_ = shape.size(); if (n != 1 && n != 2 && n != 3) { @@ -1569,13 +1556,13 @@ std::pair, vector> RegularMesh::plot( void RegularMesh::to_hdf5_inner(hid_t mesh_group) const { - write_dataset(mesh_group, "dimension", get_x_shape()); + write_dataset(mesh_group, "dimension", get_shape_tensor()); write_dataset(mesh_group, "lower_left", lower_left_); write_dataset(mesh_group, "upper_right", upper_right_); write_dataset(mesh_group, "width", width_); } -xt::xtensor RegularMesh::count_sites( +tensor::Tensor RegularMesh::count_sites( const SourceSite* bank, int64_t length, bool* outside) const { // Determine shape of array for counts @@ -1583,7 +1570,7 @@ xt::xtensor RegularMesh::count_sites( vector shape = {m}; // Create array of zeros - xt::xarray cnt {shape, 0.0}; + auto cnt = tensor::zeros(shape); bool outside_ = false; for (int64_t i = 0; i < length; i++) { @@ -1602,31 +1589,25 @@ xt::xtensor RegularMesh::count_sites( cnt(mesh_bin) += site.wgt; } - // Create copy of count data. Since ownership will be acquired by xtensor, - // std::allocator must be used to avoid Valgrind mismatched free() / delete - // warnings. + // Create reduced count data + auto counts = tensor::zeros(shape); int total = cnt.size(); - double* cnt_reduced = std::allocator {}.allocate(total); #ifdef OPENMC_MPI // collect values from all processors MPI_Reduce( - cnt.data(), cnt_reduced, total, MPI_DOUBLE, MPI_SUM, 0, mpi::intracomm); + cnt.data(), counts.data(), total, MPI_DOUBLE, MPI_SUM, 0, mpi::intracomm); // Check if there were sites outside the mesh for any processor if (outside) { MPI_Reduce(&outside_, outside, 1, MPI_C_BOOL, MPI_LOR, 0, mpi::intracomm); } #else - std::copy(cnt.data(), cnt.data() + total, cnt_reduced); + std::copy(cnt.data(), cnt.data() + total, counts.data()); if (outside) *outside = outside_; #endif - // Adapt reduced values in array back into an xarray - auto arr = xt::adapt(cnt_reduced, total, xt::acquire_ownership(), shape); - xt::xarray counts = arr; - return counts; } @@ -2698,7 +2679,7 @@ extern "C" int openmc_regular_mesh_get_params( return err; RegularMesh* m = dynamic_cast(model::meshes[index].get()); - if (m->lower_left_.dimension() == 0) { + if (m->lower_left_.empty()) { set_errmsg("Mesh parameters have not been set."); return OPENMC_E_ALLOCATE; } @@ -2725,17 +2706,17 @@ extern "C" int openmc_regular_mesh_set_params( vector shape = {static_cast(n)}; if (ll && ur) { - m->lower_left_ = xt::adapt(ll, n, xt::no_ownership(), shape); - m->upper_right_ = xt::adapt(ur, n, xt::no_ownership(), shape); - m->width_ = (m->upper_right_ - m->lower_left_) / m->get_x_shape(); + m->lower_left_ = tensor::Tensor(ll, n); + m->upper_right_ = tensor::Tensor(ur, n); + m->width_ = (m->upper_right_ - m->lower_left_) / m->get_shape_tensor(); } else if (ll && width) { - m->lower_left_ = xt::adapt(ll, n, xt::no_ownership(), shape); - m->width_ = xt::adapt(width, n, xt::no_ownership(), shape); - m->upper_right_ = m->lower_left_ + m->get_x_shape() * m->width_; + m->lower_left_ = tensor::Tensor(ll, n); + m->width_ = tensor::Tensor(width, n); + m->upper_right_ = m->lower_left_ + m->get_shape_tensor() * m->width_; } else if (ur && width) { - m->upper_right_ = xt::adapt(ur, n, xt::no_ownership(), shape); - m->width_ = xt::adapt(width, n, xt::no_ownership(), shape); - m->lower_left_ = m->upper_right_ - m->get_x_shape() * m->width_; + m->upper_right_ = tensor::Tensor(ur, n); + m->width_ = tensor::Tensor(width, n); + m->lower_left_ = m->upper_right_ - m->get_shape_tensor() * m->width_; } else { set_errmsg("At least two parameters must be specified."); return OPENMC_E_INVALID_ARGUMENT; @@ -2745,7 +2726,7 @@ extern "C" int openmc_regular_mesh_set_params( // TODO: incorporate this into method in RegularMesh that can be called from // here and from constructor - m->volume_frac_ = 1.0 / xt::prod(m->get_x_shape())(); + m->volume_frac_ = 1.0 / m->get_shape_tensor().prod(); m->element_volume_ = 1.0; for (int i = 0; i < m->n_dimension_; i++) { m->element_volume_ *= m->width_[i]; @@ -2794,7 +2775,7 @@ int openmc_structured_mesh_get_grid_impl(int32_t index, double** grid_x, return err; C* m = dynamic_cast(model::meshes[index].get()); - if (m->lower_left_.dimension() == 0) { + if (m->lower_left_.empty()) { set_errmsg("Mesh parameters have not been set."); return OPENMC_E_ALLOCATE; } diff --git a/src/mgxs.cpp b/src/mgxs.cpp index ea78238b8..65a7a0c55 100644 --- a/src/mgxs.cpp +++ b/src/mgxs.cpp @@ -5,10 +5,7 @@ #include #include -#include "xtensor/xadapt.hpp" -#include "xtensor/xmath.hpp" -#include "xtensor/xsort.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include #include "openmc/error.h" @@ -33,8 +30,7 @@ void Mgxs::init(const std::string& in_name, double in_awr, // Set the metadata name = in_name; awr = in_awr; - // TODO: Remove adapt when in_KTs is an xtensor - kTs = xt::adapt(in_kTs); + kTs = tensor::Tensor(in_kTs.data(), in_kTs.size()); fissionable = in_fissionable; scatter_format = in_scatter_format; xs.resize(in_kTs.size()); @@ -73,7 +69,7 @@ void Mgxs::metadata_from_hdf5(hid_t xs_id, const vector& temperature, } get_datasets(kT_group, dset_names); vector shape = {num_temps}; - xt::xarray temps_available(shape); + tensor::Tensor temps_available(shape); for (int i = 0; i < num_temps; i++) { read_double(kT_group, dset_names[i], &temps_available[i], true); @@ -108,19 +104,7 @@ void Mgxs::metadata_from_hdf5(hid_t xs_id, const vector& temperature, // Determine actual temperatures to read for (const auto& T : temperature) { // Determine the closest temperature value - // NOTE: the below block could be replaced with the following line, - // though this gives a runtime error if using LLVM 20 or newer, - // likely due to a bug in xtensor. - // auto i_closest = xt::argmin(xt::abs(temps_available - T))[0]; - double closest = std::numeric_limits::max(); - int i_closest = 0; - for (int i = 0; i < temps_available.size(); i++) { - double diff = std::abs(temps_available[i] - T); - if (diff < closest) { - closest = diff; - i_closest = i; - } - } + auto i_closest = tensor::abs(temps_available - T).argmin(); double temp_actual = temps_available[i_closest]; if (std::fabs(temp_actual - T) < settings::temperature_tolerance) { @@ -355,7 +339,7 @@ Mgxs::Mgxs(const std::string& in_name, const vector& mat_kTs, for (int m = 0; m < micros.size(); m++) { switch (settings::temperature_method) { case TemperatureMethod::NEAREST: { - micro_t[m] = xt::argmin(xt::abs(micros[m]->kTs - temp_desired))[0]; + micro_t[m] = tensor::abs(micros[m]->kTs - temp_desired).argmin(); auto temp_actual = micros[m]->kTs[micro_t[m]]; if (std::abs(temp_actual - temp_desired) >= @@ -368,7 +352,7 @@ Mgxs::Mgxs(const std::string& in_name, const vector& mat_kTs, case TemperatureMethod::INTERPOLATION: // Get a list of bounding temperatures for each actual temperature // present in the model - for (int k = 0; k < micros[m]->kTs.shape()[0] - 1; k++) { + for (int k = 0; k < micros[m]->kTs.shape(0) - 1; k++) { if ((micros[m]->kTs[k] <= temp_desired) && (temp_desired < micros[m]->kTs[k + 1])) { micro_t[m] = k; @@ -474,7 +458,7 @@ double Mgxs::get_xs(MgxsType xstype, int gin, const int* gout, const double* mu, val = xs_t->delayed_nu_fission(a, *dg, gin); } else { val = 0.; - for (int d = 0; d < xs_t->delayed_nu_fission.shape()[1]; d++) { + for (int d = 0; d < xs_t->delayed_nu_fission.shape(1); d++) { val += xs_t->delayed_nu_fission(a, d, gin); } } @@ -489,7 +473,7 @@ double Mgxs::get_xs(MgxsType xstype, int gin, const int* gout, const double* mu, } else { // provide an outgoing group-wise sum val = 0.; - for (int g = 0; g < xs_t->chi_prompt.shape()[2]; g++) { + for (int g = 0; g < xs_t->chi_prompt.shape(2); g++) { val += xs_t->chi_prompt(a, gin, g); } } @@ -508,13 +492,13 @@ double Mgxs::get_xs(MgxsType xstype, int gin, const int* gout, const double* mu, } else { if (dg != nullptr) { val = 0.; - for (int g = 0; g < xs_t->delayed_nu_fission.shape()[2]; g++) { + for (int g = 0; g < xs_t->delayed_nu_fission.shape(2); g++) { val += xs_t->delayed_nu_fission(a, *dg, gin, g); } } else { val = 0.; - for (int g = 0; g < xs_t->delayed_nu_fission.shape()[2]; g++) { - for (int d = 0; d < xs_t->delayed_nu_fission.shape()[3]; d++) { + for (int g = 0; g < xs_t->delayed_nu_fission.shape(2); g++) { + for (int d = 0; d < xs_t->delayed_nu_fission.shape(3); d++) { val += xs_t->delayed_nu_fission(a, d, gin, g); } } @@ -650,7 +634,7 @@ bool Mgxs::equiv(const Mgxs& that) int Mgxs::get_temperature_index(double sqrtkT) const { - return xt::argmin(xt::abs(kTs - sqrtkT * sqrtkT))[0]; + return tensor::abs(kTs - sqrtkT * sqrtkT).argmin(); } //============================================================================== diff --git a/src/nuclide.cpp b/src/nuclide.cpp index 69e603a7c..17d6e952c 100644 --- a/src/nuclide.cpp +++ b/src/nuclide.cpp @@ -17,8 +17,7 @@ #include -#include "xtensor/xbuilder.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include // for sort, min_element #include @@ -361,8 +360,7 @@ void Nuclide::create_derived( { for (const auto& grid : grid_) { // Allocate and initialize cross section - array shape {grid.energy.size(), 5}; - xs_.emplace_back(shape, 0.0); + xs_.push_back(tensor::zeros({grid.energy.size(), 5})); } reaction_index_.fill(C_NONE); @@ -375,9 +373,8 @@ void Nuclide::create_derived( for (int t = 0; t < kTs_.size(); ++t) { int j = rx->xs_[t].threshold; int n = rx->xs_[t].value.size(); - auto xs = xt::adapt(rx->xs_[t].value); - auto pprod = xt::view(xs_[t], xt::range(j, j + n), XS_PHOTON_PROD); - + auto xs = tensor::Tensor( + rx->xs_[t].value.data(), rx->xs_[t].value.size()); for (const auto& p : rx->products_) { if (p.particle_.is_photon()) { for (int k = 0; k < n; ++k) { @@ -396,7 +393,7 @@ void Nuclide::create_derived( } } - pprod[k] += f * xs[k] * (*p.yield_)(E); + xs_[t](j + k, XS_PHOTON_PROD) += f * xs[k] * (*p.yield_)(E); } } } @@ -406,20 +403,17 @@ void Nuclide::create_derived( continue; // Add contribution to total cross section - auto total = xt::view(xs_[t], xt::range(j, j + n), XS_TOTAL); - total += xs; + xs_[t].slice(tensor::range(j, j + n), XS_TOTAL) += xs; // Add contribution to absorption cross section - auto absorption = xt::view(xs_[t], xt::range(j, j + n), XS_ABSORPTION); if (is_disappearance(rx->mt_)) { - absorption += xs; + xs_[t].slice(tensor::range(j, j + n), XS_ABSORPTION) += xs; } if (is_fission(rx->mt_)) { fissionable_ = true; - auto fission = xt::view(xs_[t], xt::range(j, j + n), XS_FISSION); - fission += xs; - absorption += xs; + xs_[t].slice(tensor::range(j, j + n), XS_FISSION) += xs; + xs_[t].slice(tensor::range(j, j + n), XS_ABSORPTION) += xs; // Keep track of fission reactions if (t == 0) { @@ -510,7 +504,7 @@ void Nuclide::init_grid() double spacing = std::log(E_max / E_min) / M; // Create equally log-spaced energy grid - auto umesh = xt::linspace(0.0, M * spacing, M + 1); + auto umesh = tensor::linspace(0.0, M * spacing, M + 1); for (auto& grid : grid_) { // Resize array for storing grid indices diff --git a/src/output.cpp b/src/output.cpp index ae2daaffc..8f9802bb9 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -17,7 +17,7 @@ #ifdef _OPENMP #include #endif -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/capi.h" #include "openmc/cell.h" diff --git a/src/photon.cpp b/src/photon.cpp index 951acb9fb..5e2ba6884 100644 --- a/src/photon.cpp +++ b/src/photon.cpp @@ -13,11 +13,7 @@ #include "openmc/search.h" #include "openmc/settings.h" -#include "xtensor/xbuilder.hpp" -#include "xtensor/xmath.hpp" -#include "xtensor/xoperation.hpp" -#include "xtensor/xslice.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include #include @@ -33,7 +29,7 @@ constexpr int PhotonInteraction::MAX_STACK_SIZE; namespace data { -xt::xtensor compton_profile_pz; +tensor::Tensor compton_profile_pz; std::unordered_map element_map; vector> elements; @@ -46,8 +42,6 @@ vector> elements; PhotonInteraction::PhotonInteraction(hid_t group) { - using namespace xt::placeholders; - // Set index of element in global vector index_ = data::elements.size(); @@ -96,7 +90,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) read_dataset(rgroup, "xs", pair_production_electron_); close_group(rgroup); } else { - pair_production_electron_ = xt::zeros_like(energy_); + pair_production_electron_ = tensor::zeros_like(energy_); } // Read pair production @@ -105,7 +99,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) read_dataset(rgroup, "xs", pair_production_nuclear_); close_group(rgroup); } else { - pair_production_nuclear_ = xt::zeros_like(energy_); + pair_production_nuclear_ = tensor::zeros_like(energy_); } // Read photoelectric @@ -119,7 +113,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) read_dataset(rgroup, "xs", heating_); close_group(rgroup); } else { - heating_ = xt::zeros_like(energy_); + heating_ = tensor::zeros_like(energy_); } // Read subshell photoionization cross section and atomic relaxation data @@ -133,7 +127,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) } shells_.resize(n_shell); - cross_sections_ = xt::zeros({energy_.size(), n_shell}); + cross_sections_ = tensor::zeros({energy_.size(), n_shell}); // Create mapping from designator to index std::unordered_map shell_map; @@ -168,15 +162,17 @@ PhotonInteraction::PhotonInteraction(hid_t group) } // Read subshell cross section - xt::xtensor xs; + tensor::Tensor xs; dset = open_dataset(tgroup, "xs"); read_attribute(dset, "threshold_idx", shell.threshold); close_dataset(dset); read_dataset(tgroup, "xs", xs); auto cross_section = - xt::view(cross_sections_, xt::range(shell.threshold, _), i); - cross_section = xt::where(xs > 0, xt::log(xs), 0); + cross_sections_.slice(tensor::range(static_cast(shell.threshold), + cross_sections_.shape(0)), + i); + cross_section = tensor::where(xs > 0, tensor::log(xs), 0); if (object_exists(tgroup, "transitions")) { // Determine dimensions of transitions @@ -186,11 +182,12 @@ PhotonInteraction::PhotonInteraction(hid_t group) int n_transition = dims[0]; if (n_transition > 0) { - xt::xtensor matrix; + tensor::Tensor matrix; read_dataset(tgroup, "transitions", matrix); // Transition probability normalization - double norm = xt::sum(xt::col(matrix, 3))(); + double norm = + tensor::Tensor(matrix.slice(tensor::all, 3)).sum(); shell.transitions.resize(n_transition); for (int j = 0; j < n_transition; ++j) { @@ -220,7 +217,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) // Read electron shell PDF and binding energies read_dataset(rgroup, "num_electrons", electron_pdf_); - electron_pdf_ /= xt::sum(electron_pdf_); + electron_pdf_ /= electron_pdf_.sum(); read_dataset(rgroup, "binding_energy", binding_energy_); // Read Compton profiles @@ -238,7 +235,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) auto is_close = [](double a, double b) { return std::abs(a - b) / a < FP_REL_PRECISION; }; - subshell_map_ = xt::full_like(binding_energy_, -1); + subshell_map_ = tensor::Tensor(binding_energy_.shape(), -1); for (int i = 0; i < binding_energy_.size(); ++i) { double E_b = binding_energy_[i]; if (i < n_shell && is_close(E_b, shells_[i].binding_energy)) { @@ -257,7 +254,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) // Create Compton profile CDF auto n_profile = data::compton_profile_pz.size(); auto n_shell_compton = profile_pdf_.shape(0); - profile_cdf_ = xt::empty({n_shell_compton, n_profile}); + profile_cdf_ = tensor::Tensor({n_shell_compton, n_profile}); for (int i = 0; i < n_shell_compton; ++i) { double c = 0.0; profile_cdf_(i, 0) = 0.0; @@ -276,11 +273,11 @@ PhotonInteraction::PhotonInteraction(hid_t group) // Read bremsstrahlung scaled DCS rgroup = open_group(group, "bremsstrahlung"); read_dataset(rgroup, "dcs", dcs_); - auto n_e = dcs_.shape()[0]; - auto n_k = dcs_.shape()[1]; + auto n_e = dcs_.shape(0); + auto n_k = dcs_.shape(1); // Get energy grids used for bremsstrahlung DCS and for stopping powers - xt::xtensor electron_energy; + tensor::Tensor electron_energy; read_dataset(rgroup, "electron_energy", electron_energy); if (data::ttb_k_grid.size() == 0) { read_dataset(rgroup, "photon_energy", data::ttb_k_grid); @@ -305,12 +302,12 @@ PhotonInteraction::PhotonInteraction(hid_t group) (std::log(E(i_grid + 1)) - std::log(E(i_grid))); // Interpolate bremsstrahlung DCS at the cutoff energy and truncate - xt::xtensor dcs({n_e - i_grid, n_k}); + tensor::Tensor dcs({n_e - i_grid, n_k}); for (int i = 0; i < n_k; ++i) { double y = std::exp( std::log(dcs_(i_grid, i)) + f * (std::log(dcs_(i_grid + 1, i)) - std::log(dcs_(i_grid, i)))); - auto col_i = xt::view(dcs, xt::all(), i); + tensor::View col_i = dcs.slice(tensor::all, i); col_i(0) = y; for (int j = i_grid + 1; j < n_e; ++j) { col_i(j - i_grid) = dcs_(j, i); @@ -318,9 +315,11 @@ PhotonInteraction::PhotonInteraction(hid_t group) } dcs_ = dcs; - xt::xtensor frst {cutoff}; - electron_energy = xt::concatenate(xt::xtuple( - frst, xt::view(electron_energy, xt::range(i_grid + 1, n_e)))); + tensor::Tensor frst({static_cast(1)}); + frst(0) = cutoff; + tensor::Tensor rest(electron_energy.slice( + tensor::range(i_grid + 1, electron_energy.size()))); + electron_energy = tensor::concatenate(frst, rest); } // Set incident particle energy grid @@ -329,7 +328,8 @@ PhotonInteraction::PhotonInteraction(hid_t group) } // Calculate the radiative stopping power - stopping_power_radiative_ = xt::empty({data::ttb_e_grid.size()}); + stopping_power_radiative_ = + tensor::Tensor({data::ttb_e_grid.size()}); for (int i = 0; i < data::ttb_e_grid.size(); ++i) { // Integrate over reduced photon energy double c = 0.0; @@ -354,14 +354,15 @@ PhotonInteraction::PhotonInteraction(hid_t group) // values below exp(-499) we store the log as -900, for which exp(-900) // evaluates to zero. double limit = std::exp(-499.0); - energy_ = xt::log(energy_); - coherent_ = xt::where(coherent_ > limit, xt::log(coherent_), -900.0); - incoherent_ = xt::where(incoherent_ > limit, xt::log(incoherent_), -900.0); - photoelectric_total_ = xt::where( - photoelectric_total_ > limit, xt::log(photoelectric_total_), -900.0); - pair_production_total_ = xt::where( - pair_production_total_ > limit, xt::log(pair_production_total_), -900.0); - heating_ = xt::where(heating_ > limit, xt::log(heating_), -900.0); + energy_ = tensor::log(energy_); + coherent_ = tensor::where(coherent_ > limit, tensor::log(coherent_), -900.0); + incoherent_ = + tensor::where(incoherent_ > limit, tensor::log(incoherent_), -900.0); + photoelectric_total_ = tensor::where( + photoelectric_total_ > limit, tensor::log(photoelectric_total_), -900.0); + pair_production_total_ = tensor::where(pair_production_total_ > limit, + tensor::log(pair_production_total_), -900.0); + heating_ = tensor::where(heating_ > limit, tensor::log(heating_), -900.0); } PhotonInteraction::~PhotonInteraction() @@ -512,7 +513,7 @@ void PhotonInteraction::compton_doppler( c = prn(seed) * c_max; // Determine pz corresponding to sampled cdf value - auto cdf_shell = xt::view(profile_cdf_, shell, xt::all()); + tensor::View cdf_shell = profile_cdf_.slice(shell); int i = lower_bound_index(cdf_shell.cbegin(), cdf_shell.cend(), c); double pz_l = data::compton_profile_pz(i); double pz_r = data::compton_profile_pz(i + 1); @@ -608,8 +609,8 @@ void PhotonInteraction::calculate_xs(Particle& p) const // Calculate microscopic photoelectric cross section xs.photoelectric = 0.0; - const auto& xs_lower = xt::row(cross_sections_, i_grid); - const auto& xs_upper = xt::row(cross_sections_, i_grid + 1); + tensor::View xs_lower = cross_sections_.slice(i_grid); + tensor::View xs_upper = cross_sections_.slice(i_grid + 1); for (int i = 0; i < xs_upper.size(); ++i) if (xs_lower(i) != 0) diff --git a/src/physics.cpp b/src/physics.cpp index 1f72e4fac..c9737205c 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -30,9 +30,9 @@ #include +#include "openmc/tensor.h" #include // for max, min, max_element #include // for sqrt, exp, log, abs, copysign -#include namespace openmc { @@ -375,8 +375,9 @@ void sample_photon_reaction(Particle& p) // cross sections int i_grid = micro.index_grid; double f = micro.interp_factor; - const auto& xs_lower = xt::row(element.cross_sections_, i_grid); - const auto& xs_upper = xt::row(element.cross_sections_, i_grid + 1); + tensor::View xs_lower = element.cross_sections_.slice(i_grid); + tensor::View xs_upper = + element.cross_sections_.slice(i_grid + 1); for (int i_shell = 0; i_shell < element.shells_.size(); ++i_shell) { const auto& shell {element.shells_[i_shell]}; diff --git a/src/physics_mg.cpp b/src/physics_mg.cpp index 58a21a678..32ae10a60 100644 --- a/src/physics_mg.cpp +++ b/src/physics_mg.cpp @@ -2,7 +2,7 @@ #include -#include "xtensor/xarray.hpp" +#include "openmc/tensor.h" #include #include "openmc/bank.h" diff --git a/src/plot.cpp b/src/plot.cpp index e3b1e84c8..ea0555202 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -7,8 +7,7 @@ #include #include -#include "xtensor/xmanipulation.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include #include #ifdef USE_LIBPNG @@ -74,7 +73,8 @@ void IdData::set_value(size_t y, size_t x, const GeometryState& p, int level) void IdData::set_overlap(size_t y, size_t x) { - xt::view(data_, y, x, xt::all()) = OVERLAP; + for (size_t k = 0; k < data_.shape(2); ++k) + data_(y, x, k) = OVERLAP; } PropertyData::PropertyData(size_t h_res, size_t v_res) @@ -783,14 +783,14 @@ void output_ppm(const std::string& filename, const ImageData& data) // Write header of << "P6\n"; - of << data.shape()[0] << " " << data.shape()[1] << "\n"; + of << data.shape(0) << " " << data.shape(1) << "\n"; of << "255\n"; of.close(); of.open(fname, std::ios::binary | std::ios::app); // Write color for each pixel - for (int y = 0; y < data.shape()[1]; y++) { - for (int x = 0; x < data.shape()[0]; x++) { + for (int y = 0; y < data.shape(1); y++) { + for (int x = 0; x < data.shape(0); x++) { RGBColor rgb = data(x, y); of << rgb.red << rgb.green << rgb.blue; } @@ -822,8 +822,8 @@ void output_png(const std::string& filename, const ImageData& data) png_init_io(png_ptr, fp); // Write header (8 bit colour depth) - int width = data.shape()[0]; - int height = data.shape()[1]; + int width = data.shape(0); + int height = data.shape(1); png_set_IHDR(png_ptr, info_ptr, width, height, 8, PNG_COLOR_TYPE_RGB, PNG_INTERLACE_NONE, PNG_COMPRESSION_TYPE_BASE, PNG_FILTER_TYPE_BASE); png_write_info(png_ptr, info_ptr); @@ -1024,9 +1024,14 @@ void Plot::create_voxel() const // select only cell/material ID data and flip the y-axis int idx = color_by_ == PlotColorBy::cells ? 0 : 2; - xt::xtensor data_slice = - xt::view(ids.data_, xt::all(), xt::all(), idx); - xt::xtensor data_flipped = xt::flip(data_slice, 0); + // Extract 2D slice at index idx from 3D data + size_t rows = ids.data_.shape(0); + size_t cols = ids.data_.shape(1); + tensor::Tensor data_slice({rows, cols}); + for (size_t r = 0; r < rows; ++r) + for (size_t c = 0; c < cols; ++c) + data_slice(r, c) = ids.data_(r, c, idx); + tensor::Tensor data_flipped = data_slice.flip(0); // Write to HDF5 dataset voxel_write_slice(z, dspace, dset, memspace, data_flipped.data()); @@ -1272,7 +1277,8 @@ ImageData WireframeRayTracePlot::create_image() const // This array marks where the initial wireframe was drawn. We convolve it with // a filter that gets adjusted with the wireframe thickness in order to // thicken the lines. - xt::xtensor wireframe_initial({width, height}, 0); + tensor::Tensor wireframe_initial( + {static_cast(width), static_cast(height)}, 0); /* Holds all of the track segments for the current rendered line of pixels. * old_segments holds a copy of this_line_segments from the previous line. diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 13a1b0163..b881ced71 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -18,6 +18,7 @@ #include "openmc/weight_windows.h" #include +#include namespace openmc { @@ -63,8 +64,7 @@ FlatSourceDomain::FlatSourceDomain() : negroups_(data::mg.num_energy_groups_) // Create a new 2D tensor with the same size as the first // two dimensions of the 3D tensor - tally_volumes_[i] = - xt::xtensor::from_shape({shape[0], shape[1]}); + tally_volumes_[i] = tensor::Tensor({shape[0], shape[1]}); } } diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 47d901d63..44e161a8e 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -10,6 +10,8 @@ #include "openmc/settings.h" #include "openmc/simulation.h" +#include + #include "openmc/distribution_spatial.h" #include "openmc/random_dist.h" #include "openmc/source.h" diff --git a/src/scattdata.cpp b/src/scattdata.cpp index 21b18cbd9..9aa09956d 100644 --- a/src/scattdata.cpp +++ b/src/scattdata.cpp @@ -4,8 +4,7 @@ #include #include -#include "xtensor/xbuilder.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/constants.h" #include "openmc/error.h" @@ -19,8 +18,8 @@ namespace openmc { // ScattData base-class methods //============================================================================== -void ScattData::base_init(int order, const xt::xtensor& in_gmin, - const xt::xtensor& in_gmax, const double_2dvec& in_energy, +void ScattData::base_init(int order, const tensor::Tensor& in_gmin, + const tensor::Tensor& in_gmax, const double_2dvec& in_energy, const double_2dvec& in_mult) { size_t groups = in_energy.size(); @@ -63,23 +62,26 @@ void ScattData::base_init(int order, const xt::xtensor& in_gmin, void ScattData::base_combine(size_t max_order, size_t order_dim, const vector& those_scatts, const vector& scalars, - xt::xtensor& in_gmin, xt::xtensor& in_gmax, + tensor::Tensor& in_gmin, tensor::Tensor& in_gmax, double_2dvec& sparse_mult, double_3dvec& sparse_scatter) { size_t groups = those_scatts[0]->energy.size(); // Now allocate and zero our storage spaces - xt::xtensor this_nuscatt_matrix({groups, groups, order_dim}, 0.); - xt::xtensor this_nuscatt_P0({groups, groups}, 0.); - xt::xtensor this_scatt_P0({groups, groups}, 0.); - xt::xtensor this_mult({groups, groups}, 1.); + tensor::Tensor this_nuscatt_matrix = + tensor::zeros({groups, groups, order_dim}); + tensor::Tensor this_nuscatt_P0 = + tensor::zeros({groups, groups}); + tensor::Tensor this_scatt_P0 = + tensor::zeros({groups, groups}); + tensor::Tensor this_mult = tensor::ones({groups, groups}); // Build the dense scattering and multiplicity matrices for (int i = 0; i < those_scatts.size(); i++) { ScattData* that = those_scatts[i]; // Build the dense matrix for that object - xt::xtensor that_matrix = that->get_matrix(max_order); + tensor::Tensor that_matrix = that->get_matrix(max_order); // Now add that to this for the nu-scatter matrix this_nuscatt_matrix += scalars[i] * that_matrix; @@ -97,7 +99,7 @@ void ScattData::base_combine(size_t max_order, size_t order_dim, // Now we have the dense nuscatt and scatt, we can easily compute the // multiplicity matrix by dividing the two and fixing any nans - this_mult = xt::nan_to_num(this_nuscatt_P0 / this_scatt_P0); + this_mult = tensor::nan_to_num(this_nuscatt_P0 / this_scatt_P0); // We have the data, now we need to convert to a jagged array and then use // the initialize function to store it on the object. @@ -106,7 +108,7 @@ void ScattData::base_combine(size_t max_order, size_t order_dim, int gmin_; for (gmin_ = 0; gmin_ < groups; gmin_++) { bool non_zero = false; - for (int l = 0; l < this_nuscatt_matrix.shape()[2]; l++) { + for (int l = 0; l < this_nuscatt_matrix.shape(2); l++) { if (this_nuscatt_matrix(gin, gmin_, l) != 0.) { non_zero = true; break; @@ -118,7 +120,7 @@ void ScattData::base_combine(size_t max_order, size_t order_dim, int gmax_; for (gmax_ = groups - 1; gmax_ >= 0; gmax_--) { bool non_zero = false; - for (int l = 0; l < this_nuscatt_matrix.shape()[2]; l++) { + for (int l = 0; l < this_nuscatt_matrix.shape(2); l++) { if (this_nuscatt_matrix(gin, gmax_, l) != 0.) { non_zero = true; break; @@ -143,8 +145,8 @@ void ScattData::base_combine(size_t max_order, size_t order_dim, sparse_mult[gin].resize(gmax_ - gmin_ + 1); int i_gout = 0; for (int gout = gmin_; gout <= gmax_; gout++) { - sparse_scatter[gin][i_gout].resize(this_nuscatt_matrix.shape()[2]); - for (int l = 0; l < this_nuscatt_matrix.shape()[2]; l++) { + sparse_scatter[gin][i_gout].resize(this_nuscatt_matrix.shape(2)); + for (int l = 0; l < this_nuscatt_matrix.shape(2); l++) { sparse_scatter[gin][i_gout][l] = this_nuscatt_matrix(gin, gout, l); } sparse_mult[gin][i_gout] = this_mult(gin, gout); @@ -227,8 +229,8 @@ double ScattData::get_xs( // ScattDataLegendre methods //============================================================================== -void ScattDataLegendre::init(const xt::xtensor& in_gmin, - const xt::xtensor& in_gmax, const double_2dvec& in_mult, +void ScattDataLegendre::init(const tensor::Tensor& in_gmin, + const tensor::Tensor& in_gmax, const double_2dvec& in_mult, const double_3dvec& coeffs) { size_t groups = coeffs.size(); @@ -239,7 +241,7 @@ void ScattDataLegendre::init(const xt::xtensor& in_gmin, // Get the scattering cross section value by summing the un-normalized P0 // coefficient in the variable matrix over all outgoing groups. - scattxs = xt::zeros({groups}); + scattxs = tensor::zeros({groups}); for (int gin = 0; gin < groups; gin++) { int num_groups = in_gmax[gin] - in_gmin[gin] + 1; for (int i_gout = 0; i_gout < num_groups; i_gout++) { @@ -386,8 +388,8 @@ void ScattDataLegendre::combine( size_t groups = those_scatts[0]->energy.size(); - xt::xtensor in_gmin({groups}, 0); - xt::xtensor in_gmax({groups}, 0); + tensor::Tensor in_gmin({groups}, 0); + tensor::Tensor in_gmax({groups}, 0); double_3dvec sparse_scatter(groups); double_2dvec sparse_mult(groups); @@ -404,12 +406,13 @@ void ScattDataLegendre::combine( //============================================================================== -xt::xtensor ScattDataLegendre::get_matrix(size_t max_order) +tensor::Tensor ScattDataLegendre::get_matrix(size_t max_order) { // Get the sizes and initialize the data to 0 size_t groups = energy.size(); size_t order_dim = max_order + 1; - xt::xtensor matrix({groups, groups, order_dim}, 0.); + tensor::Tensor matrix = + tensor::zeros({groups, groups, order_dim}); for (int gin = 0; gin < groups; gin++) { for (int i_gout = 0; i_gout < energy[gin].size(); i_gout++) { @@ -427,8 +430,8 @@ xt::xtensor ScattDataLegendre::get_matrix(size_t max_order) // ScattDataHistogram methods //============================================================================== -void ScattDataHistogram::init(const xt::xtensor& in_gmin, - const xt::xtensor& in_gmax, const double_2dvec& in_mult, +void ScattDataHistogram::init(const tensor::Tensor& in_gmin, + const tensor::Tensor& in_gmax, const double_2dvec& in_mult, const double_3dvec& coeffs) { size_t groups = coeffs.size(); @@ -439,7 +442,7 @@ void ScattDataHistogram::init(const xt::xtensor& in_gmin, // Get the scattering cross section value by summing the distribution // over all the histogram bins in angle and outgoing energy groups - scattxs = xt::zeros({groups}); + scattxs = tensor::zeros({groups}); for (int gin = 0; gin < groups; gin++) { for (int i_gout = 0; i_gout < matrix[gin].size(); i_gout++) { scattxs[gin] += std::accumulate( @@ -468,7 +471,7 @@ void ScattDataHistogram::init(const xt::xtensor& in_gmin, ScattData::base_init(order, in_gmin, in_gmax, in_energy, in_mult); // Build the angular distribution mu values - mu = xt::linspace(-1., 1., order + 1); + mu = tensor::linspace(-1., 1., order + 1); dmu = 2. / order; // Calculate f(mu) and integrate it so we can avoid rejection sampling @@ -513,7 +516,7 @@ double ScattDataHistogram::calc_f(int gin, int gout, double mu) int imu; if (mu == 1.) { // use size -2 to have the index one before the end - imu = this->mu.shape()[0] - 2; + imu = this->mu.shape(0) - 2; } else { imu = std::floor((mu + 1.) / dmu + 1.) - 1; } @@ -559,13 +562,13 @@ void ScattDataHistogram::sample( //============================================================================== -xt::xtensor ScattDataHistogram::get_matrix(size_t max_order) +tensor::Tensor ScattDataHistogram::get_matrix(size_t max_order) { // Get the sizes and initialize the data to 0 size_t groups = energy.size(); // We ignore the requested order for Histogram and Tabular representations size_t order_dim = get_order(); - xt::xtensor matrix({groups, groups, order_dim}, 0); + tensor::Tensor matrix({groups, groups, order_dim}, 0); for (int gin = 0; gin < groups; gin++) { for (int i_gout = 0; i_gout < energy[gin].size(); i_gout++) { @@ -600,8 +603,8 @@ void ScattDataHistogram::combine( size_t groups = those_scatts[0]->energy.size(); - xt::xtensor in_gmin({groups}, 0); - xt::xtensor in_gmax({groups}, 0); + tensor::Tensor in_gmin({groups}, 0); + tensor::Tensor in_gmax({groups}, 0); double_3dvec sparse_scatter(groups); double_2dvec sparse_mult(groups); @@ -620,8 +623,8 @@ void ScattDataHistogram::combine( // ScattDataTabular methods //============================================================================== -void ScattDataTabular::init(const xt::xtensor& in_gmin, - const xt::xtensor& in_gmax, const double_2dvec& in_mult, +void ScattDataTabular::init(const tensor::Tensor& in_gmin, + const tensor::Tensor& in_gmax, const double_2dvec& in_mult, const double_3dvec& coeffs) { size_t groups = coeffs.size(); @@ -631,12 +634,12 @@ void ScattDataTabular::init(const xt::xtensor& in_gmin, double_3dvec matrix = coeffs; // Build the angular distribution mu values - mu = xt::linspace(-1., 1., order); + mu = tensor::linspace(-1., 1., order); dmu = 2. / (order - 1); // Get the scattering cross section value by integrating the distribution // over all mu points and then combining over all outgoing groups - scattxs = xt::zeros({groups}); + scattxs = tensor::zeros({groups}); for (int gin = 0; gin < groups; gin++) { for (int i_gout = 0; i_gout < matrix[gin].size(); i_gout++) { for (int imu = 1; imu < order; imu++) { @@ -713,7 +716,7 @@ double ScattDataTabular::calc_f(int gin, int gout, double mu) int imu; if (mu == 1.) { // use size -2 to have the index one before the end - imu = this->mu.shape()[0] - 2; + imu = this->mu.shape(0) - 2; } else { imu = std::floor((mu + 1.) / dmu + 1.) - 1; } @@ -734,7 +737,7 @@ void ScattDataTabular::sample( sample_energy(gin, gout, i_gout, seed); // Determine the outgoing cosine bin - int NP = this->mu.shape()[0]; + int NP = this->mu.shape(0); double xi = prn(seed); double c_k = dist[gin][i_gout][0]; @@ -776,13 +779,14 @@ void ScattDataTabular::sample( //============================================================================== -xt::xtensor ScattDataTabular::get_matrix(size_t max_order) +tensor::Tensor ScattDataTabular::get_matrix(size_t max_order) { // Get the sizes and initialize the data to 0 size_t groups = energy.size(); // We ignore the requested order for Histogram and Tabular representations size_t order_dim = get_order(); - xt::xtensor matrix({groups, groups, order_dim}, 0.); + tensor::Tensor matrix = + tensor::zeros({groups, groups, order_dim}); for (int gin = 0; gin < groups; gin++) { for (int i_gout = 0; i_gout < energy[gin].size(); i_gout++) { @@ -816,8 +820,8 @@ void ScattDataTabular::combine( size_t groups = those_scatts[0]->energy.size(); - xt::xtensor in_gmin({groups}, 0); - xt::xtensor in_gmax({groups}, 0); + tensor::Tensor in_gmin({groups}, 0); + tensor::Tensor in_gmax({groups}, 0); double_3dvec sparse_scatter(groups); double_2dvec sparse_mult(groups); @@ -854,7 +858,7 @@ void convert_legendre_to_tabular(ScattDataLegendre& leg, ScattDataTabular& tab) tab.scattxs = leg.scattxs; // Build mu and dmu - tab.mu = xt::linspace(-1., 1., n_mu); + tab.mu = tensor::linspace(-1., 1., n_mu); tab.dmu = 2. / (n_mu - 1); // Calculate f(mu) and integrate it so we can avoid rejection sampling diff --git a/src/secondary_correlated.cpp b/src/secondary_correlated.cpp index e820419b4..cc0ab8af1 100644 --- a/src/secondary_correlated.cpp +++ b/src/secondary_correlated.cpp @@ -5,8 +5,7 @@ #include // for size_t #include // for back_inserter -#include "xtensor/xarray.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/endf.h" #include "openmc/hdf5_interface.h" @@ -26,11 +25,11 @@ CorrelatedAngleEnergy::CorrelatedAngleEnergy(hid_t group) hid_t dset = open_dataset(group, "energy"); // Get interpolation parameters - xt::xarray temp; + tensor::Tensor temp; read_attribute(dset, "interpolation", temp); - auto temp_b = xt::view(temp, 0); // view of breakpoints - auto temp_i = xt::view(temp, 1); // view of interpolation parameters + tensor::View temp_b = temp.slice(0); // breakpoints + tensor::View temp_i = temp.slice(1); // interpolation parameters std::copy(temp_b.begin(), temp_b.end(), std::back_inserter(breakpoints_)); for (const auto i : temp_i) @@ -51,12 +50,12 @@ CorrelatedAngleEnergy::CorrelatedAngleEnergy(hid_t group) read_attribute(dset, "interpolation", interp); read_attribute(dset, "n_discrete_lines", n_discrete); - xt::xarray eout; + tensor::Tensor eout; read_dataset(dset, eout); close_dataset(dset); // Read angle distributions - xt::xarray mu; + tensor::Tensor mu; read_dataset(group, "mu", mu); for (int i = 0; i < n_energy; ++i) { @@ -66,7 +65,7 @@ CorrelatedAngleEnergy::CorrelatedAngleEnergy(hid_t group) if (i < n_energy - 1) { n = offsets[i + 1] - j; } else { - n = eout.shape()[1] - j; + n = eout.shape(1) - j; } // Assign interpolation scheme and number of discrete lines @@ -75,9 +74,9 @@ CorrelatedAngleEnergy::CorrelatedAngleEnergy(hid_t group) d.n_discrete = n_discrete[i]; // Copy data - d.e_out = xt::view(eout, 0, xt::range(j, j + n)); - d.p = xt::view(eout, 1, xt::range(j, j + n)); - d.c = xt::view(eout, 2, xt::range(j, j + n)); + d.e_out = eout.slice(0, tensor::range(j, j + n)); + d.p = eout.slice(1, tensor::range(j, j + n)); + d.c = eout.slice(2, tensor::range(j, j + n)); // To get answers that match ACE data, for now we still use the tabulated // CDF values that were passed through to the HDF5 library. At a later @@ -119,10 +118,10 @@ CorrelatedAngleEnergy::CorrelatedAngleEnergy(hid_t group) // Determine offset and size of distribution int offset_mu = std::lround(eout(4, offsets[i] + j)); int m; - if (offsets[i] + j + 1 < eout.shape()[1]) { + if (offsets[i] + j + 1 < eout.shape(1)) { m = std::lround(eout(4, offsets[i] + j + 1)) - offset_mu; } else { - m = mu.shape()[1] - offset_mu; + m = mu.shape(1) - offset_mu; } // For incoherent inelastic thermal scattering, the angle distributions @@ -133,9 +132,12 @@ CorrelatedAngleEnergy::CorrelatedAngleEnergy(hid_t group) interp_mu = 1; auto interp = int2interp(interp_mu); - auto xs = xt::view(mu, 0, xt::range(offset_mu, offset_mu + m)); - auto ps = xt::view(mu, 1, xt::range(offset_mu, offset_mu + m)); - auto cs = xt::view(mu, 2, xt::range(offset_mu, offset_mu + m)); + tensor::View xs = + mu.slice(0, tensor::range(offset_mu, offset_mu + m)); + tensor::View ps = + mu.slice(1, tensor::range(offset_mu, offset_mu + m)); + tensor::View cs = + mu.slice(2, tensor::range(offset_mu, offset_mu + m)); vector x {xs.begin(), xs.end()}; vector p {ps.begin(), ps.end()}; diff --git a/src/secondary_kalbach.cpp b/src/secondary_kalbach.cpp index 6ac91e665..8470c8c18 100644 --- a/src/secondary_kalbach.cpp +++ b/src/secondary_kalbach.cpp @@ -5,8 +5,7 @@ #include // for size_t #include // for back_inserter -#include "xtensor/xarray.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/hdf5_interface.h" #include "openmc/math_functions.h" @@ -27,11 +26,11 @@ KalbachMann::KalbachMann(hid_t group) hid_t dset = open_dataset(group, "energy"); // Get interpolation parameters - xt::xarray temp; + tensor::Tensor temp; read_attribute(dset, "interpolation", temp); - auto temp_b = xt::view(temp, 0); // view of breakpoints - auto temp_i = xt::view(temp, 1); // view of interpolation parameters + tensor::View temp_b = temp.slice(0); // breakpoints + tensor::View temp_i = temp.slice(1); // interpolation parameters std::copy(temp_b.begin(), temp_b.end(), std::back_inserter(breakpoints_)); for (const auto i : temp_i) @@ -52,7 +51,7 @@ KalbachMann::KalbachMann(hid_t group) read_attribute(dset, "interpolation", interp); read_attribute(dset, "n_discrete_lines", n_discrete); - xt::xarray eout; + tensor::Tensor eout; read_dataset(dset, eout); close_dataset(dset); @@ -63,7 +62,7 @@ KalbachMann::KalbachMann(hid_t group) if (i < n_energy - 1) { n = offsets[i + 1] - j; } else { - n = eout.shape()[1] - j; + n = eout.shape(1) - j; } // Assign interpolation scheme and number of discrete lines @@ -72,11 +71,11 @@ KalbachMann::KalbachMann(hid_t group) d.n_discrete = n_discrete[i]; // Copy data - d.e_out = xt::view(eout, 0, xt::range(j, j + n)); - d.p = xt::view(eout, 1, xt::range(j, j + n)); - d.c = xt::view(eout, 2, xt::range(j, j + n)); - d.r = xt::view(eout, 3, xt::range(j, j + n)); - d.a = xt::view(eout, 4, xt::range(j, j + n)); + d.e_out = eout.slice(0, tensor::range(j, j + n)); + d.p = eout.slice(1, tensor::range(j, j + n)); + d.c = eout.slice(2, tensor::range(j, j + n)); + d.r = eout.slice(3, tensor::range(j, j + n)); + d.a = eout.slice(4, tensor::range(j, j + n)); // To get answers that match ACE data, for now we still use the tabulated // CDF values that were passed through to the HDF5 library. At a later diff --git a/src/secondary_thermal.cpp b/src/secondary_thermal.cpp index 030d398aa..2ab7d8a63 100644 --- a/src/secondary_thermal.cpp +++ b/src/secondary_thermal.cpp @@ -5,7 +5,7 @@ #include "openmc/random_lcg.h" #include "openmc/search.h" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include #include // for log, exp @@ -85,7 +85,7 @@ void IncoherentElasticAEDiscrete::sample( // incoming energies. // Sample outgoing cosine bin - int n_mu = mu_out_.shape()[1]; + int n_mu = mu_out_.shape(1); int k = prn(seed) * n_mu; // Rather than use the sampled discrete mu directly, it is smeared over @@ -145,7 +145,7 @@ void IncoherentInelasticAEDiscrete::sample( // probability of 1). Otherwise, each bin is equally probable. int j; - int n = energy_out_.shape()[1]; + int n = energy_out_.shape(1); if (!skewed_) { // All bins equally likely j = prn(seed) * n; @@ -178,7 +178,7 @@ void IncoherentInelasticAEDiscrete::sample( E_out = (1 - f) * E_ij + f * E_i1j; // Sample outgoing cosine bin - int m = mu_out_.shape()[2]; + int m = mu_out_.shape(2); int k = prn(seed) * m; // Determine outgoing cosine corresponding to E_in[i] and E_in[i+1] @@ -218,11 +218,11 @@ IncoherentInelasticAE::IncoherentInelasticAE(hid_t group) // On first pass, allocate space for angles if (j == 0) { auto n_mu = adist->x().size(); - d.mu = xt::empty({d.n_e_out, n_mu}); + d.mu = tensor::Tensor({d.n_e_out, n_mu}); } // Copy outgoing angles - auto mu_j = xt::view(d.mu, j); + tensor::View mu_j = d.mu.slice(j); std::copy(adist->x().begin(), adist->x().end(), mu_j.begin()); } } @@ -287,7 +287,7 @@ void IncoherentInelasticAE::sample( } // Sample outgoing cosine bin - int n_mu = distribution_[l].mu.shape()[1]; + int n_mu = distribution_[l].mu.shape(1); std::size_t k = prn(seed) * n_mu; // Rather than use the sampled discrete mu directly, it is smeared over diff --git a/src/simulation.cpp b/src/simulation.cpp index 18e40a8bc..d0d6f037f 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -30,7 +30,7 @@ #ifdef _OPENMP #include #endif -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #ifdef OPENMC_MPI #include @@ -413,7 +413,7 @@ void finalize_batch() // Reset global tally results if (simulation::current_batch <= settings::n_inactive) { - xt::view(simulation::global_tallies, xt::all()) = 0.0; + simulation::global_tallies.fill(0.0); simulation::n_realizations = 0; } diff --git a/src/source.cpp b/src/source.cpp index 8bd9c7893..5300a685f 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -10,7 +10,7 @@ #include // for dlopen, dlsym, dlclose, dlerror #endif -#include "xtensor/xadapt.hpp" +#include "openmc/tensor.h" #include #include "openmc/bank.h" @@ -400,8 +400,9 @@ SourceSite IndependentSource::sample(uint64_t* seed) const auto p = particle_.transport_index(); auto energy_ptr = dynamic_cast(energy_.get()); if (energy_ptr) { - auto energies = xt::adapt(energy_ptr->x()); - if (xt::any(energies > data::energy_max[p])) { + auto energies = + tensor::Tensor(energy_ptr->x().data(), energy_ptr->x().size()); + if ((energies > data::energy_max[p]).any()) { fatal_error("Source energy above range of energies of at least " "one cross section table"); } diff --git a/src/state_point.cpp b/src/state_point.cpp index 455299529..c0d8ab5b2 100644 --- a/src/state_point.cpp +++ b/src/state_point.cpp @@ -4,8 +4,7 @@ #include // for int64_t #include -#include "xtensor/xbuilder.hpp" // for empty_like -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include #include "openmc/bank.h" @@ -277,8 +276,8 @@ extern "C" int openmc_statepoint_write(const char* filename, bool* write_source) std::string name = "tally " + std::to_string(tally->id_); hid_t tally_group = open_group(tallies_group, name.c_str()); auto& results = tally->results_; - write_tally_results(tally_group, results.shape()[0], - results.shape()[1], results.shape()[2], results.data()); + write_tally_results(tally_group, results.shape(0), results.shape(1), + results.shape(2), results.data()); close_group(tally_group); } } else { @@ -517,8 +516,8 @@ extern "C" int openmc_statepoint_load(const char* filename) tally->writable_ = false; } else { auto& results = tally->results_; - read_tally_results(tally_group, results.shape()[0], - results.shape()[1], results.shape()[2], results.data()); + read_tally_results(tally_group, results.shape(0), results.shape(1), + results.shape(2), results.data()); read_dataset(tally_group, "n_realizations", tally->n_realizations_); close_group(tally_group); @@ -827,7 +826,7 @@ void write_unstructured_mesh_results() // construct result vectors vector mean_vec(umesh->n_bins()), std_dev_vec(umesh->n_bins()); - for (int j = 0; j < tally->results_.shape()[0]; j++) { + for (int j = 0; j < tally->results_.shape(0); j++) { // get the volume for this bin double volume = umesh->volume(j); // compute the mean @@ -889,7 +888,7 @@ void write_tally_results_nr(hid_t file_id) #ifdef OPENMC_MPI // Reduce global tallies - xt::xtensor gt_reduced = xt::empty_like(gt); + tensor::Tensor gt_reduced({N_GLOBAL_TALLIES, 3}); MPI_Reduce(gt.data(), gt_reduced.data(), gt.size(), MPI_DOUBLE, MPI_SUM, 0, mpi::intracomm); @@ -918,13 +917,18 @@ void write_tally_results_nr(hid_t file_id) write_attribute(file_id, "tallies_present", 1); } - // Get view of accumulated tally values - auto values_view = xt::view(t->results_, xt::all(), xt::all(), - xt::range(static_cast(TallyResult::SUM), - static_cast(TallyResult::SUM_SQ) + 1)); - - // Make copy of tally values in contiguous array - xt::xtensor values = values_view; + // Copy the SUM and SUM_SQ columns from the tally results into a + // contiguous array for MPI reduction + const int r_start = static_cast(TallyResult::SUM); + const int r_end = static_cast(TallyResult::SUM_SQ) + 1; + const size_t r_count = r_end - r_start; + const size_t ni = t->results_.shape(0); + const size_t nj = t->results_.shape(1); + tensor::Tensor values({ni, nj, r_count}); + for (size_t i = 0; i < ni; i++) + for (size_t j = 0; j < nj; j++) + for (size_t r = 0; r < r_count; r++) + values(i, j, r) = t->results_(i, j, r_start + r); if (mpi::master) { // Open group for tally @@ -938,19 +942,22 @@ void write_tally_results_nr(hid_t file_id) MPI_SUM, 0, mpi::intracomm); #endif - // At the end of the simulation, store the results back in the - // regular TallyResults array + // At the end of the simulation, store the reduced results back + // into the tally results array if (simulation::current_batch == settings::n_max_batches || simulation::satisfy_triggers) { - values_view = values; + for (size_t i = 0; i < ni; i++) + for (size_t j = 0; j < nj; j++) + for (size_t r = 0; r < r_count; r++) + t->results_(i, j, r_start + r) = values(i, j, r); } - // Put in temporary tally result - xt::xtensor results_copy = xt::zeros_like(t->results_); - auto copy_view = xt::view(results_copy, xt::all(), xt::all(), - xt::range(static_cast(TallyResult::SUM), - static_cast(TallyResult::SUM_SQ) + 1)); - copy_view = values; + // Put reduced values into a full-sized copy for writing to HDF5 + tensor::Tensor results_copy = tensor::zeros_like(t->results_); + for (size_t i = 0; i < ni; i++) + for (size_t j = 0; j < nj; j++) + for (size_t r = 0; r < r_count; r++) + results_copy(i, j, r_start + r) = values(i, j, r); // Write reduced tally results to file auto shape = results_copy.shape(); diff --git a/src/tallies/filter_cell_instance.cpp b/src/tallies/filter_cell_instance.cpp index 316a758d1..928bfb6c5 100644 --- a/src/tallies/filter_cell_instance.cpp +++ b/src/tallies/filter_cell_instance.cpp @@ -9,6 +9,7 @@ #include "openmc/cell.h" #include "openmc/error.h" #include "openmc/geometry.h" +#include "openmc/tensor.h" #include "openmc/xml_interface.h" namespace openmc { @@ -108,7 +109,7 @@ void CellInstanceFilter::to_statepoint(hid_t filter_group) const { Filter::to_statepoint(filter_group); size_t n = cell_instances_.size(); - xt::xtensor data({n, 2}); + tensor::Tensor data({n, 2}); for (int64_t i = 0; i < n; ++i) { const auto& x = cell_instances_[i]; data(i, 0) = model::cells[x.index_cell]->id_; diff --git a/src/tallies/filter_meshmaterial.cpp b/src/tallies/filter_meshmaterial.cpp index 6e1f30380..b45bb4164 100644 --- a/src/tallies/filter_meshmaterial.cpp +++ b/src/tallies/filter_meshmaterial.cpp @@ -1,5 +1,6 @@ #include "openmc/tallies/filter_meshmaterial.h" +#include #include // for move #include @@ -10,6 +11,7 @@ #include "openmc/error.h" #include "openmc/material.h" #include "openmc/mesh.h" +#include "openmc/tensor.h" #include "openmc/xml_interface.h" namespace openmc { @@ -161,7 +163,7 @@ void MeshMaterialFilter::to_statepoint(hid_t filter_group) const write_dataset(filter_group, "mesh", model::meshes[mesh_]->id_); size_t n = bins_.size(); - xt::xtensor data({n, 2}); + tensor::Tensor data({n, 2}); for (int64_t i = 0; i < n; ++i) { const auto& x = bins_[i]; data(i, 0) = x.index_element; diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 8cdf3a905..296c3fb50 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -35,9 +35,7 @@ #include "openmc/tallies/filter_time.h" #include "openmc/xml_interface.h" -#include "xtensor/xadapt.hpp" -#include "xtensor/xbuilder.hpp" // for empty_like -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include #include // for max, set_union @@ -69,7 +67,7 @@ vector time_grid; } // namespace model namespace simulation { -xt::xtensor_fixed> global_tallies; +tensor::StaticTensor2D global_tallies; int32_t n_realizations {0}; } // namespace simulation @@ -806,9 +804,11 @@ void Tally::init_results() { int n_scores = scores_.size() * nuclides_.size(); if (higher_moments_) { - results_ = xt::empty({n_filter_bins_, n_scores, 5}); + results_ = tensor::Tensor({static_cast(n_filter_bins_), + static_cast(n_scores), size_t {5}}); } else { - results_ = xt::empty({n_filter_bins_, n_scores, 3}); + results_ = tensor::Tensor({static_cast(n_filter_bins_), + static_cast(n_scores), size_t {3}}); } } @@ -816,7 +816,7 @@ void Tally::reset() { n_realizations_ = 0; if (results_.size() != 0) { - xt::view(results_, xt::all()) = 0.0; + results_.fill(0.0); } } @@ -851,9 +851,9 @@ void Tally::accumulate() if (higher_moments_) { #pragma omp parallel for // filter bins (specific cell, energy bins) - for (int i = 0; i < results_.shape()[0]; ++i) { + for (int i = 0; i < results_.shape(0); ++i) { // score bins (flux, total reaction rate, fission reaction rate, etc.) - for (int j = 0; j < results_.shape()[1]; ++j) { + for (int j = 0; j < results_.shape(1); ++j) { double val = results_(i, j, TallyResult::VALUE) * norm; double val2 = val * val; results_(i, j, TallyResult::VALUE) = 0.0; @@ -866,9 +866,9 @@ void Tally::accumulate() } else { #pragma omp parallel for // filter bins (specific cell, energy bins) - for (int i = 0; i < results_.shape()[0]; ++i) { + for (int i = 0; i < results_.shape(0); ++i) { // score bins (flux, total reaction rate, fission reaction rate, etc.) - for (int j = 0; j < results_.shape()[1]; ++j) { + for (int j = 0; j < results_.shape(1); ++j) { double val = results_(i, j, TallyResult::VALUE) * norm; results_(i, j, TallyResult::VALUE) = 0.0; results_(i, j, TallyResult::SUM) += val; @@ -888,18 +888,18 @@ int Tally::score_index(const std::string& score) const return -1; } -xt::xarray Tally::get_reshaped_data() const +tensor::Tensor Tally::get_reshaped_data() const { - std::vector shape; + vector shape; for (auto f : filters()) { shape.push_back(model::tally_filters[f]->n_bins()); } // add number of scores and nuclides to tally - shape.push_back(results_.shape()[1]); - shape.push_back(results_.shape()[2]); + shape.push_back(results_.shape(1)); + shape.push_back(results_.shape(2)); - xt::xarray reshaped_results = results_; + tensor::Tensor reshaped_results = results_; reshaped_results.reshape(shape); return reshaped_results; } @@ -1004,13 +1004,14 @@ void reduce_tally_results() // Skip any tallies that are not active auto& tally {model::tallies[i_tally]}; - // Get view of accumulated tally values - auto values_view = xt::view(tally->results_, xt::all(), xt::all(), - static_cast(TallyResult::VALUE)); + // Extract 2D view of the VALUE column from the 3D results tensor, + // then copy into a contiguous array for MPI reduction + const int val_idx = static_cast(TallyResult::VALUE); + tensor::View val_view = + tally->results_.slice(tensor::all, tensor::all, val_idx); + tensor::Tensor values(val_view); - // Make copy of tally values in contiguous array - xt::xtensor values = values_view; - xt::xtensor values_reduced = xt::empty_like(values); + tensor::Tensor values_reduced(values.shape()); // Reduce contiguous set of tally results MPI_Reduce(values.data(), values_reduced.data(), values.size(), @@ -1018,9 +1019,9 @@ void reduce_tally_results() // Transfer values on master and reset on other ranks if (mpi::master) { - values_view = values_reduced; + val_view = values_reduced; } else { - values_view = 0.0; + val_view = 0.0; } } } @@ -1028,14 +1029,13 @@ void reduce_tally_results() // Note that global tallies are *always* reduced even when no_reduce option // is on. - // Get view of global tally values + // Get reference to global tallies auto& gt = simulation::global_tallies; - auto gt_values_view = - xt::view(gt, xt::all(), static_cast(TallyResult::VALUE)); + const int val_col = static_cast(TallyResult::VALUE); - // Make copy of values in contiguous array - xt::xtensor gt_values = gt_values_view; - xt::xtensor gt_values_reduced = xt::empty_like(gt_values); + // Copy VALUE column into contiguous array for MPI reduction + tensor::Tensor gt_values(gt.slice(tensor::all, val_col)); + tensor::Tensor gt_values_reduced({size_t {N_GLOBAL_TALLIES}}); // Reduce contiguous data MPI_Reduce(gt_values.data(), gt_values_reduced.data(), N_GLOBAL_TALLIES, @@ -1043,9 +1043,9 @@ void reduce_tally_results() // Transfer values on master and reset on other ranks if (mpi::master) { - gt_values_view = gt_values_reduced; + gt.slice(tensor::all, val_col) = gt_values_reduced; } else { - gt_values_view = 0.0; + gt.slice(tensor::all, val_col) = 0.0; } // We also need to determine the total starting weight of particles from the diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index ccc70fc8f..fb851f783 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -20,6 +20,7 @@ #include "openmc/tallies/filter_delayedgroup.h" #include "openmc/tallies/filter_energy.h" +#include #include namespace openmc { diff --git a/src/tallies/trigger.cpp b/src/tallies/trigger.cpp index f1f83e298..6c54edd5e 100644 --- a/src/tallies/trigger.cpp +++ b/src/tallies/trigger.cpp @@ -71,7 +71,7 @@ void check_tally_triggers(double& ratio, int& tally_id, int& score) continue; const auto& results = t.results_; - for (auto filter_index = 0; filter_index < results.shape()[0]; + for (auto filter_index = 0; filter_index < results.shape(0); ++filter_index) { // Compute the tally uncertainty metrics. auto uncert_pair = diff --git a/src/thermal.cpp b/src/thermal.cpp index cbe0983ed..6ed59f686 100644 --- a/src/thermal.cpp +++ b/src/thermal.cpp @@ -3,12 +3,7 @@ #include // for sort, move, min, max, find #include // for round, sqrt, abs -#include "xtensor/xarray.hpp" -#include "xtensor/xbuilder.hpp" -#include "xtensor/xmath.hpp" -#include "xtensor/xsort.hpp" -#include "xtensor/xtensor.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include #include "openmc/constants.h" @@ -55,7 +50,7 @@ ThermalScattering::ThermalScattering( // Determine temperatures available auto dset_names = dataset_names(kT_group); auto n = dset_names.size(); - auto temps_available = xt::empty({n}); + auto temps_available = tensor::Tensor({n}); for (int i = 0; i < dset_names.size(); ++i) { // Read temperature value double T; @@ -82,7 +77,7 @@ ThermalScattering::ThermalScattering( // Determine actual temperatures to read for (const auto& T : temperature) { - auto i_closest = xt::argmin(xt::abs(temps_available - T))[0]; + auto i_closest = tensor::abs(temps_available - T).argmin(); auto temp_actual = temps_available[i_closest]; if (std::abs(temp_actual - T) < settings::temperature_tolerance) { if (std::find(temps_to_read.begin(), temps_to_read.end(), diff --git a/src/track_output.cpp b/src/track_output.cpp index e86f774f0..02e092236 100644 --- a/src/track_output.cpp +++ b/src/track_output.cpp @@ -8,7 +8,7 @@ #include "openmc/simulation.h" #include "openmc/vector.h" -#include "xtensor/xtensor.hpp" +#include "openmc/tensor.h" #include #include diff --git a/src/urr.cpp b/src/urr.cpp index 02cef2280..b791eecb0 100644 --- a/src/urr.cpp +++ b/src/urr.cpp @@ -25,7 +25,7 @@ UrrData::UrrData(hid_t group_id) // Read URR tables. The HDF5 format is a little // different from how we want it laid out in memory. // This array used to be called "prob_". - xt::xtensor tmp_prob; + tensor::Tensor tmp_prob; read_dataset(group_id, "table", tmp_prob); auto shape = tmp_prob.shape(); @@ -38,7 +38,7 @@ UrrData::UrrData(hid_t group_id) xs_values_.resize({n_energy, n_cdf_values}); // Now fill in the values. Using manual loops here since we might - // not have fancy xtensor slicing code written for GPU tensors. + // not have fancy tensor slicing code written for GPU tensors. // The below enum gives how URR tables are laid out in our HDF5 tables. enum class URRTableParam { CUM_PROB, diff --git a/src/volume_calc.cpp b/src/volume_calc.cpp index 1deffb804..f675ae78a 100644 --- a/src/volume_calc.cpp +++ b/src/volume_calc.cpp @@ -17,8 +17,7 @@ #include "openmc/timer.h" #include "openmc/xml_interface.h" -#include "xtensor/xadapt.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include #include // for copy @@ -242,7 +241,8 @@ vector VolumeCalculation::execute() const // non-zero auto n_nuc = settings::run_CE ? data::nuclides.size() : data::mg.nuclides_.size(); - xt::xtensor atoms({n_nuc, 2}, 0.0); + auto atoms = + tensor::zeros({static_cast(n_nuc), size_t {2}}); #ifdef OPENMC_MPI if (mpi::master) { @@ -452,9 +452,11 @@ void VolumeCalculation::to_hdf5( } // Create array of total # of atoms with uncertainty for each nuclide - xt::xtensor atom_data({n_nuc, 2}); - xt::view(atom_data, xt::all(), 0) = xt::adapt(result.atoms); - xt::view(atom_data, xt::all(), 1) = xt::adapt(result.uncertainty); + tensor::Tensor atom_data({static_cast(n_nuc), size_t {2}}); + for (size_t k = 0; k < static_cast(n_nuc); ++k) { + atom_data(k, 0) = result.atoms[k]; + atom_data(k, 1) = result.uncertainty[k]; + } // Write results write_dataset(group_id, "nuclides", nucnames); diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 5ca4addbb..c05169132 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -6,12 +6,7 @@ #include #include -#include "xtensor/xdynamic_view.hpp" -#include "xtensor/xindex_view.hpp" -#include "xtensor/xio.hpp" -#include "xtensor/xmasked_view.hpp" -#include "xtensor/xnoalias.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/error.h" #include "openmc/file_utils.h" @@ -265,8 +260,12 @@ WeightWindows* WeightWindows::from_hdf5( } wws->set_mesh(model::mesh_map[mesh_id]); - wws->lower_ww_ = xt::empty(wws->bounds_size()); - wws->upper_ww_ = xt::empty(wws->bounds_size()); + wws->lower_ww_ = + tensor::Tensor({static_cast(wws->bounds_size()[0]), + static_cast(wws->bounds_size()[1])}); + wws->upper_ww_ = + tensor::Tensor({static_cast(wws->bounds_size()[0]), + static_cast(wws->bounds_size()[1])}); read_dataset(ww_group, "lower_ww_bounds", wws->lower_ww_); read_dataset(ww_group, "upper_ww_bounds", wws->upper_ww_); @@ -301,9 +300,11 @@ void WeightWindows::allocate_ww_bounds() "Size of weight window bounds is zero for WeightWindows {}", id()); warning(msg); } - lower_ww_ = xt::empty(shape); + lower_ww_ = tensor::Tensor( + {static_cast(shape[0]), static_cast(shape[1])}); lower_ww_.fill(-1); - upper_ww_ = xt::empty(shape); + upper_ww_ = tensor::Tensor( + {static_cast(shape[0]), static_cast(shape[1])}); upper_ww_.fill(-1); } @@ -448,8 +449,8 @@ void WeightWindows::check_bounds(const T& bounds) const } } -void WeightWindows::set_bounds(const xt::xtensor& lower_bounds, - const xt::xtensor& upper_bounds) +void WeightWindows::set_bounds(const tensor::Tensor& lower_bounds, + const tensor::Tensor& upper_bounds) { this->check_bounds(lower_bounds, upper_bounds); @@ -460,7 +461,7 @@ void WeightWindows::set_bounds(const xt::xtensor& lower_bounds, } void WeightWindows::set_bounds( - const xt::xtensor& lower_bounds, double ratio) + const tensor::Tensor& lower_bounds, double ratio) { this->check_bounds(lower_bounds); @@ -475,14 +476,16 @@ void WeightWindows::set_bounds( { check_bounds(lower_bounds, upper_bounds); auto shape = this->bounds_size(); - lower_ww_ = xt::empty(shape); - upper_ww_ = xt::empty(shape); + lower_ww_ = tensor::Tensor( + {static_cast(shape[0]), static_cast(shape[1])}); + upper_ww_ = tensor::Tensor( + {static_cast(shape[0]), static_cast(shape[1])}); - // set new weight window values - xt::view(lower_ww_, xt::all()) = - xt::adapt(lower_bounds.data(), lower_ww_.shape()); - xt::view(upper_ww_, xt::all()) = - xt::adapt(upper_bounds.data(), upper_ww_.shape()); + // Copy weight window values from input spans into the tensors + std::copy(lower_bounds.data(), lower_bounds.data() + lower_ww_.size(), + lower_ww_.data()); + std::copy(upper_bounds.data(), upper_bounds.data() + upper_ww_.size(), + upper_ww_.data()); } void WeightWindows::set_bounds(span lower_bounds, double ratio) @@ -490,14 +493,16 @@ void WeightWindows::set_bounds(span lower_bounds, double ratio) this->check_bounds(lower_bounds); auto shape = this->bounds_size(); - lower_ww_ = xt::empty(shape); - upper_ww_ = xt::empty(shape); + lower_ww_ = tensor::Tensor( + {static_cast(shape[0]), static_cast(shape[1])}); + upper_ww_ = tensor::Tensor( + {static_cast(shape[0]), static_cast(shape[1])}); - // set new weight window values - xt::view(lower_ww_, xt::all()) = - xt::adapt(lower_bounds.data(), lower_ww_.shape()); - xt::view(upper_ww_, xt::all()) = - xt::adapt(lower_bounds.data(), upper_ww_.shape()); + // Copy lower bounds into both arrays, then scale upper by ratio + std::copy(lower_bounds.data(), lower_bounds.data() + lower_ww_.size(), + lower_ww_.data()); + std::copy(lower_bounds.data(), lower_bounds.data() + upper_ww_.size(), + upper_ww_.data()); upper_ww_ *= ratio; } @@ -510,8 +515,8 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, this->check_tally_update_compatibility(tally); // Dimensions of weight window arrays - int e_bins = lower_ww_.shape()[0]; - int64_t mesh_bins = lower_ww_.shape()[1]; + int e_bins = lower_ww_.shape(0); + int64_t mesh_bins = lower_ww_.shape(1); // Initialize weight window arrays to -1.0 by default #pragma omp parallel for collapse(2) schedule(static) @@ -542,16 +547,16 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, /////////////////////////// // Extract tally data // - // At the end of this section, the mean and rel_err array - // is a 2D view of tally data (n_e_groups, n_mesh_bins) + // At the end of this section, mean and rel_err are + // 2D tensors of tally data (n_e_groups, n_mesh_bins) // /////////////////////////// - // build a shape for a view of the tally results, this will always be + // build a shape for the tally results, this will always be // dimension 5 (3 filter dimensions, 1 score dimension, 1 results dimension) - // Look for the size of the last dimension of the results array - const auto& results_arr = tally->results(); - const int results_dim = static_cast(results_arr.shape()[2]); + // Look for the size of the last dimension of the results tensor + const auto& results = tally->results(); + const int results_dim = static_cast(results.shape(2)); std::array shape = {1, 1, 1, tally->n_scores(), results_dim}; // set the shape for the filters applied on the tally @@ -588,25 +593,14 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, std::find(filter_types.begin(), filter_types.end(), FilterType::MESH) - filter_types.begin(); - // get a fully reshaped view of the tally according to tally ordering of - // filters - auto tally_values = xt::reshape_view(results_arr, shape); - - // get a that is (particle, energy, mesh, scores, values) - auto transposed_view = xt::transpose(tally_values, transpose); - - // determine the dimension and index of the particle data + // determine the index of the particle within its filter int particle_idx = 0; if (tally->has_filter(FilterType::PARTICLE)) { - // get the particle filter auto pf = tally->get_filter(); const auto& particles = pf->particles(); - // find the index of the particle that matches these weight windows auto p_it = std::find(particles.begin(), particles.end(), this->particle_type_); - // if the particle filter doesn't have particle data for the particle - // used on this weight windows instance, report an error if (p_it == particles.end()) { auto msg = fmt::format("Particle type '{}' not present on Filter {} for " "Tally {} used to update WeightWindows {}", @@ -614,17 +608,46 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, fatal_error(msg); } - // use the index of the particle in the filter to down-select data later particle_idx = p_it - particles.begin(); } - // down-select data based on particle and score - auto sum = xt::dynamic_view( - transposed_view, {particle_idx, xt::all(), xt::all(), score_index, - static_cast(TallyResult::SUM)}); - auto sum_sq = xt::dynamic_view( - transposed_view, {particle_idx, xt::all(), xt::all(), score_index, - static_cast(TallyResult::SUM_SQ)}); + // The tally results array is 3D: (n_filter_combos, n_scores, n_result_types). + // The first dimension is a row-major flattening of up to 3 filter dimensions + // (particle, energy, mesh) whose storage order depends on which filters the + // tally has. We need to map our desired indices (particle, energy, mesh) + // into the correct flat filter combination index. + // + // transpose[i] tells us which storage position holds dimension i: + // i=0 -> particle, i=1 -> energy, i=2 -> mesh + // shape[j] gives the number of bins for filter storage position j. + + // Row-major strides for the 3 filter dimensions + const int stride0 = shape[1] * shape[2]; + const int stride1 = shape[2]; + + tensor::Tensor sum( + {static_cast(e_bins), static_cast(mesh_bins)}); + tensor::Tensor sum_sq( + {static_cast(e_bins), static_cast(mesh_bins)}); + + const int i_sum = static_cast(TallyResult::SUM); + const int i_sum_sq = static_cast(TallyResult::SUM_SQ); + + for (int e = 0; e < e_bins; e++) { + for (int64_t m = 0; m < mesh_bins; m++) { + // Place particle, energy, and mesh indices into their storage positions + std::array idx = {0, 0, 0}; + idx[transpose[0]] = particle_idx; + idx[transpose[1]] = e; + idx[transpose[2]] = static_cast(m); + + // Compute flat filter combination index (row-major over filter dims) + int flat = idx[0] * stride0 + idx[1] * stride1 + idx[2]; + + sum(e, m) = results(flat, score_index, i_sum); + sum_sq(e, m) = results(flat, score_index, i_sum_sq); + } + } int n = tally->n_realizations_; ////////////////////////////////////////////// @@ -1155,7 +1178,8 @@ extern "C" int openmc_weight_windows_set_bounds(int32_t index, return err; const auto& wws = variance_reduction::weight_windows[index]; - wws->set_bounds({lower_bounds, size}, {upper_bounds, size}); + wws->set_bounds(span(lower_bounds, size), + span(upper_bounds, size)); return 0; } diff --git a/src/wmp.cpp b/src/wmp.cpp index e9c4fb5e3..6f72e1ba4 100644 --- a/src/wmp.cpp +++ b/src/wmp.cpp @@ -33,22 +33,22 @@ WindowedMultipole::WindowedMultipole(hid_t group) // Read the "data" array. Use its shape to figure out the number of poles // and residue types in this data. read_dataset(group, "data", data_); - int n_residues = data_.shape()[1] - 1; + int n_residues = data_.shape(1) - 1; // Check to see if this data includes fission residues. fissionable_ = (n_residues == 3); // Read the "windows" array and use its shape to figure out the number of // windows. - xt::xtensor windows; + tensor::Tensor windows; read_dataset(group, "windows", windows); - int n_windows = windows.shape()[0]; + int n_windows = windows.shape(0); windows -= 1; // Adjust to 0-based indices // Read the "broaden_poly" arrays. - xt::xtensor broaden_poly; + tensor::Tensor broaden_poly; read_dataset(group, "broaden_poly", broaden_poly); - if (n_windows != broaden_poly.shape()[0]) { + if (n_windows != broaden_poly.shape(0)) { fatal_error("broaden_poly array shape is not consistent with the windows " "array shape in WMP library for " + name_ + "."); @@ -56,12 +56,12 @@ WindowedMultipole::WindowedMultipole(hid_t group) // Read the "curvefit" array. read_dataset(group, "curvefit", curvefit_); - if (n_windows != curvefit_.shape()[0]) { + if (n_windows != curvefit_.shape(0)) { fatal_error("curvefit array shape is not consistent with the windows " "array shape in WMP library for " + name_ + "."); } - fit_order_ = curvefit_.shape()[1] - 1; + fit_order_ = curvefit_.shape(1) - 1; // Check the code is compiling to work with sufficiently high fit order if (fit_order_ + 1 > MAX_POLY_COEFFICIENTS) { diff --git a/src/xsdata.cpp b/src/xsdata.cpp index 1929f51e6..33d063a7b 100644 --- a/src/xsdata.cpp +++ b/src/xsdata.cpp @@ -5,10 +5,7 @@ #include #include -#include "xtensor/xbuilder.hpp" -#include "xtensor/xindex_view.hpp" -#include "xtensor/xmath.hpp" -#include "xtensor/xview.hpp" +#include "openmc/tensor.h" #include "openmc/constants.h" #include "openmc/error.h" @@ -37,32 +34,32 @@ XsData::XsData(bool fissionable, AngleDistributionType scatter_format, } // allocate all [temperature][angle][in group] quantities vector shape {n_ang, n_g_}; - total = xt::zeros(shape); - absorption = xt::zeros(shape); - inverse_velocity = xt::zeros(shape); + total = tensor::zeros(shape); + absorption = tensor::zeros(shape); + inverse_velocity = tensor::zeros(shape); if (fissionable) { - fission = xt::zeros(shape); - nu_fission = xt::zeros(shape); - prompt_nu_fission = xt::zeros(shape); - kappa_fission = xt::zeros(shape); + fission = tensor::zeros(shape); + nu_fission = tensor::zeros(shape); + prompt_nu_fission = tensor::zeros(shape); + kappa_fission = tensor::zeros(shape); } // allocate decay_rate; [temperature][angle][delayed group] shape[1] = n_dg_; - decay_rate = xt::zeros(shape); + decay_rate = tensor::zeros(shape); if (fissionable) { shape = {n_ang, n_dg_, n_g_}; // allocate delayed_nu_fission; [temperature][angle][delay group][in group] - delayed_nu_fission = xt::zeros(shape); + delayed_nu_fission = tensor::zeros(shape); // chi_prompt; [temperature][angle][in group][out group] shape = {n_ang, n_g_, n_g_}; - chi_prompt = xt::zeros(shape); + chi_prompt = tensor::zeros(shape); // chi_delayed; [temperature][angle][delay group][in group][out group] shape = {n_ang, n_dg_, n_g_, n_g_}; - chi_delayed = xt::zeros(shape); + chi_delayed = tensor::zeros(shape); } for (int a = 0; a < n_ang; a++) { @@ -85,28 +82,30 @@ void XsData::from_hdf5(hid_t xsdata_grp, bool fissionable, { // Reconstruct the dimension information so it doesn't need to be passed size_t n_ang = n_pol * n_azi; - size_t energy_groups = total.shape()[1]; + size_t energy_groups = total.shape(1); // Set the fissionable-specific data if (fissionable) { fission_from_hdf5(xsdata_grp, n_ang, is_isotropic); } // Get the non-fission-specific data - read_nd_vector(xsdata_grp, "decay-rate", decay_rate); - read_nd_vector(xsdata_grp, "absorption", absorption, true); - read_nd_vector(xsdata_grp, "inverse-velocity", inverse_velocity); + read_nd_tensor(xsdata_grp, "decay-rate", decay_rate); + read_nd_tensor(xsdata_grp, "absorption", absorption, true); + read_nd_tensor(xsdata_grp, "inverse-velocity", inverse_velocity); // Get scattering data scatter_from_hdf5( xsdata_grp, n_ang, scatter_format, final_scatter_format, order_data); - // Check absorption to ensure it is not 0 since it is often the - // denominator in tally methods - xt::filtration(absorption, xt::equal(absorption, 0.)) = 1.e-10; + // Replace zero absorption values with a small number to avoid + // division by zero in tally methods + for (size_t i = 0; i < absorption.size(); i++) + if (absorption.data()[i] == 0.0) + absorption.data()[i] = 1.e-10; // Get or calculate the total x/s if (object_exists(xsdata_grp, "total")) { - read_nd_vector(xsdata_grp, "total", total); + read_nd_tensor(xsdata_grp, "total", total); } else { for (size_t a = 0; a < n_ang; a++) { for (size_t gin = 0; gin < energy_groups; gin++) { @@ -115,8 +114,11 @@ void XsData::from_hdf5(hid_t xsdata_grp, bool fissionable, } } - // Fix if total is 0, since it is in the denominator when tallying - xt::filtration(total, xt::equal(total, 0.)) = 1.e-10; + // Replace zero total cross sections with a small number to avoid + // division by zero in tally methods + for (size_t i = 0; i < total.size(); i++) + if (total.data()[i] == 0.0) + total.data()[i] = 1.e-10; } //============================================================================== @@ -127,21 +129,30 @@ void XsData::fission_vector_beta_from_hdf5( // Data is provided as nu-fission and chi with a beta for delayed info // Get chi - xt::xtensor temp_chi({n_ang, n_g_}, 0.); - read_nd_vector(xsdata_grp, "chi", temp_chi, true); + tensor::Tensor temp_chi = tensor::zeros({n_ang, n_g_}); + read_nd_tensor(xsdata_grp, "chi", temp_chi, true); - // Normalize chi by summing over the outgoing groups for each incoming angle - temp_chi /= xt::view(xt::sum(temp_chi, {1}), xt::all(), xt::newaxis()); + // Normalize chi so it sums to 1 over outgoing groups for each angle + for (size_t a = 0; a < n_ang; a++) { + tensor::View row = temp_chi.slice(a); + row /= row.sum(); + } - // Now every incoming group in prompt_chi and delayed_chi is the normalized - // chi we just made - chi_prompt = xt::view(temp_chi, xt::all(), xt::newaxis(), xt::all()); - chi_delayed = - xt::view(temp_chi, xt::all(), xt::newaxis(), xt::newaxis(), xt::all()); + // Replicate the energy spectrum across all incoming groups — the + // spectrum is independent of the incoming neutron energy + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g_; gin++) + chi_prompt.slice(a, gin) = temp_chi.slice(a); + + // Same spectrum for delayed neutrons, replicated across delayed groups + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t gin = 0; gin < n_g_; gin++) + chi_delayed.slice(a, d, gin) = temp_chi.slice(a); // Get nu-fission - xt::xtensor temp_nufiss({n_ang, n_g_}, 0.); - read_nd_vector(xsdata_grp, "nu-fission", temp_nufiss, true); + tensor::Tensor temp_nufiss = tensor::zeros({n_ang, n_g_}); + read_nd_tensor(xsdata_grp, "nu-fission", temp_nufiss, true); // Get beta (strategy will depend upon the number of dimensions in beta) hid_t beta_dset = open_dataset(xsdata_grp, "beta"); @@ -151,26 +162,39 @@ void XsData::fission_vector_beta_from_hdf5( if (!is_isotropic) ndim_target += 2; if (beta_ndims == ndim_target) { - xt::xtensor temp_beta({n_ang, n_dg_}, 0.); - read_nd_vector(xsdata_grp, "beta", temp_beta, true); + tensor::Tensor temp_beta = tensor::zeros({n_ang, n_dg_}); + read_nd_tensor(xsdata_grp, "beta", temp_beta, true); - // Set prompt_nu_fission = (1. - beta_total)*nu_fission - prompt_nu_fission = temp_nufiss * (1. - xt::sum(temp_beta, {1})); + // prompt_nu_fission = (1 - sum_of_beta) * nu_fission + auto beta_sum = temp_beta.sum(1); + for (size_t a = 0; a < n_ang; a++) + for (size_t g = 0; g < n_g_; g++) + prompt_nu_fission(a, g) = temp_nufiss(a, g) * (1.0 - beta_sum(a)); - // Set delayed_nu_fission as beta * nu_fission - delayed_nu_fission = - xt::view(temp_beta, xt::all(), xt::all(), xt::newaxis()) * - xt::view(temp_nufiss, xt::all(), xt::newaxis(), xt::all()); + // Delayed nu-fission is the outer product of the delayed neutron + // fraction (beta) and the fission production rate (nu-fission) + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t g = 0; g < n_g_; g++) + delayed_nu_fission(a, d, g) = temp_beta(a, d) * temp_nufiss(a, g); } else if (beta_ndims == ndim_target + 1) { - xt::xtensor temp_beta({n_ang, n_dg_, n_g_}, 0.); - read_nd_vector(xsdata_grp, "beta", temp_beta, true); + tensor::Tensor temp_beta = + tensor::zeros({n_ang, n_dg_, n_g_}); + read_nd_tensor(xsdata_grp, "beta", temp_beta, true); - // Set prompt_nu_fission = (1. - beta_total)*nu_fission - prompt_nu_fission = temp_nufiss * (1. - xt::sum(temp_beta, {1})); + // prompt_nu_fission = (1 - sum_of_beta) * nu_fission + // Here beta is energy-dependent, so sum over delayed groups (axis 1) + auto beta_sum = temp_beta.sum(1); + for (size_t a = 0; a < n_ang; a++) + for (size_t g = 0; g < n_g_; g++) + prompt_nu_fission(a, g) = temp_nufiss(a, g) * (1.0 - beta_sum(a, g)); - // Set delayed_nu_fission as beta * nu_fission - delayed_nu_fission = - temp_beta * xt::view(temp_nufiss, xt::all(), xt::newaxis(), xt::all()); + // Delayed nu-fission: beta is already energy-dependent [n_ang, n_dg, n_g], + // so scale each delayed group's beta by the total nu-fission for that group + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t g = 0; g < n_g_; g++) + delayed_nu_fission(a, d, g) = temp_beta(a, d, g) * temp_nufiss(a, g); } } @@ -179,29 +203,42 @@ void XsData::fission_vector_no_beta_from_hdf5(hid_t xsdata_grp, size_t n_ang) // Data is provided separately as prompt + delayed nu-fission and chi // Get chi-prompt - xt::xtensor temp_chi_p({n_ang, n_g_}, 0.); - read_nd_vector(xsdata_grp, "chi-prompt", temp_chi_p, true); + tensor::Tensor temp_chi_p = tensor::zeros({n_ang, n_g_}); + read_nd_tensor(xsdata_grp, "chi-prompt", temp_chi_p, true); - // Normalize chi by summing over the outgoing groups for each incoming angle - temp_chi_p /= xt::view(xt::sum(temp_chi_p, {1}), xt::all(), xt::newaxis()); + // Normalize prompt chi so it sums to 1 over outgoing groups for each angle + for (size_t a = 0; a < n_ang; a++) { + tensor::View row = temp_chi_p.slice(a); + row /= row.sum(); + } // Get chi-delayed - xt::xtensor temp_chi_d({n_ang, n_dg_, n_g_}, 0.); - read_nd_vector(xsdata_grp, "chi-delayed", temp_chi_d, true); + tensor::Tensor temp_chi_d = + tensor::zeros({n_ang, n_dg_, n_g_}); + read_nd_tensor(xsdata_grp, "chi-delayed", temp_chi_d, true); - // Normalize chi by summing over the outgoing groups for each incoming angle - temp_chi_d /= - xt::view(xt::sum(temp_chi_d, {2}), xt::all(), xt::all(), xt::newaxis()); + // Normalize delayed chi so it sums to 1 over outgoing groups for each + // angle and delayed group + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) { + tensor::View row = temp_chi_d.slice(a, d); + row /= row.sum(); + } - // Now assign the prompt and delayed chis by replicating for each incoming - // group - chi_prompt = xt::view(temp_chi_p, xt::all(), xt::newaxis(), xt::all()); - chi_delayed = - xt::view(temp_chi_d, xt::all(), xt::all(), xt::newaxis(), xt::all()); + // Replicate the prompt spectrum across all incoming groups + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g_; gin++) + chi_prompt.slice(a, gin) = temp_chi_p.slice(a); + + // Replicate the delayed spectrum across all incoming groups + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t gin = 0; gin < n_g_; gin++) + chi_delayed.slice(a, d, gin) = temp_chi_d.slice(a, d); // Get prompt and delayed nu-fission directly - read_nd_vector(xsdata_grp, "prompt-nu-fission", prompt_nu_fission, true); - read_nd_vector(xsdata_grp, "delayed-nu-fission", delayed_nu_fission, true); + read_nd_tensor(xsdata_grp, "prompt-nu-fission", prompt_nu_fission, true); + read_nd_tensor(xsdata_grp, "delayed-nu-fission", delayed_nu_fission, true); } void XsData::fission_vector_no_delayed_from_hdf5(hid_t xsdata_grp, size_t n_ang) @@ -210,17 +247,22 @@ void XsData::fission_vector_no_delayed_from_hdf5(hid_t xsdata_grp, size_t n_ang) // Therefore, the code only considers the data as prompt. // Get chi - xt::xtensor temp_chi({n_ang, n_g_}, 0.); - read_nd_vector(xsdata_grp, "chi", temp_chi, true); + tensor::Tensor temp_chi = tensor::zeros({n_ang, n_g_}); + read_nd_tensor(xsdata_grp, "chi", temp_chi, true); - // Normalize chi by summing over the outgoing groups for each incoming angle - temp_chi /= xt::view(xt::sum(temp_chi, {1}), xt::all(), xt::newaxis()); + // Normalize chi so it sums to 1 over outgoing groups for each angle + for (size_t a = 0; a < n_ang; a++) { + tensor::View row = temp_chi.slice(a); + row /= row.sum(); + } - // Now every incoming group in self.chi is the normalized chi we just made - chi_prompt = xt::view(temp_chi, xt::all(), xt::newaxis(), xt::all()); + // Replicate the energy spectrum across all incoming groups + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g_; gin++) + chi_prompt.slice(a, gin) = temp_chi.slice(a); // Get nu-fission directly - read_nd_vector(xsdata_grp, "nu-fission", prompt_nu_fission, true); + read_nd_tensor(xsdata_grp, "nu-fission", prompt_nu_fission, true); } //============================================================================== @@ -231,8 +273,9 @@ void XsData::fission_matrix_beta_from_hdf5( // Data is provided as nu-fission and chi with a beta for delayed info // Get nu-fission matrix - xt::xtensor temp_matrix({n_ang, n_g_, n_g_}, 0.); - read_nd_vector(xsdata_grp, "nu-fission", temp_matrix, true); + tensor::Tensor temp_matrix = + tensor::zeros({n_ang, n_g_, n_g_}); + read_nd_tensor(xsdata_grp, "nu-fission", temp_matrix, true); // Get beta (strategy will depend upon the number of dimensions in beta) hid_t beta_dset = open_dataset(xsdata_grp, "beta"); @@ -242,65 +285,92 @@ void XsData::fission_matrix_beta_from_hdf5( if (!is_isotropic) ndim_target += 2; if (beta_ndims == ndim_target) { - xt::xtensor temp_beta({n_ang, n_dg_}, 0.); - read_nd_vector(xsdata_grp, "beta", temp_beta, true); + tensor::Tensor temp_beta = tensor::zeros({n_ang, n_dg_}); + read_nd_tensor(xsdata_grp, "beta", temp_beta, true); - xt::xtensor temp_beta_sum({n_ang}, 0.); - temp_beta_sum = xt::sum(temp_beta, {1}); + auto beta_sum = temp_beta.sum(1); + auto matrix_gout_sum = temp_matrix.sum(2); - // prompt_nu_fission is the sum of this matrix over outgoing groups and - // multiplied by (1 - beta_sum) - prompt_nu_fission = xt::sum(temp_matrix, {2}) * (1. - temp_beta_sum); + // prompt_nu_fission = sum_gout(matrix) * (1 - beta_total) + for (size_t a = 0; a < n_ang; a++) + for (size_t g = 0; g < n_g_; g++) + prompt_nu_fission(a, g) = matrix_gout_sum(a, g) * (1.0 - beta_sum(a)); - // Store chi-prompt - chi_prompt = - xt::view(1.0 - temp_beta_sum, xt::all(), xt::newaxis(), xt::newaxis()) * - temp_matrix; + // chi_prompt = (1 - beta_total) * nu-fission matrix (unnormalized) + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g_; gin++) + for (size_t gout = 0; gout < n_g_; gout++) + chi_prompt(a, gin, gout) = + (1.0 - beta_sum(a)) * temp_matrix(a, gin, gout); - // delayed_nu_fission is the sum of this matrix over outgoing groups and - // multiplied by beta - delayed_nu_fission = - xt::view(temp_beta, xt::all(), xt::all(), xt::newaxis()) * - xt::view(xt::sum(temp_matrix, {2}), xt::all(), xt::newaxis(), xt::all()); + // Delayed nu-fission is the outer product of the delayed neutron + // fraction (beta) and the total fission rate summed over outgoing groups + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t g = 0; g < n_g_; g++) + delayed_nu_fission(a, d, g) = temp_beta(a, d) * matrix_gout_sum(a, g); - // Store chi-delayed - chi_delayed = - xt::view(temp_beta, xt::all(), xt::all(), xt::newaxis(), xt::newaxis()) * - xt::view(temp_matrix, xt::all(), xt::newaxis(), xt::all(), xt::all()); + // chi_delayed = beta * nu-fission matrix, expanded across delayed groups + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t gin = 0; gin < n_g_; gin++) + for (size_t gout = 0; gout < n_g_; gout++) + chi_delayed(a, d, gin, gout) = + temp_beta(a, d) * temp_matrix(a, gin, gout); } else if (beta_ndims == ndim_target + 1) { - xt::xtensor temp_beta({n_ang, n_dg_, n_g_}, 0.); - read_nd_vector(xsdata_grp, "beta", temp_beta, true); + tensor::Tensor temp_beta = + tensor::zeros({n_ang, n_dg_, n_g_}); + read_nd_tensor(xsdata_grp, "beta", temp_beta, true); - xt::xtensor temp_beta_sum({n_ang, n_g_}, 0.); - temp_beta_sum = xt::sum(temp_beta, {1}); + auto beta_sum = temp_beta.sum(1); + auto matrix_gout_sum = temp_matrix.sum(2); - // prompt_nu_fission is the sum of this matrix over outgoing groups and - // multiplied by (1 - beta_sum) - prompt_nu_fission = xt::sum(temp_matrix, {2}) * (1. - temp_beta_sum); + // prompt_nu_fission = sum_gout(matrix) * (1 - beta_total) + // Here beta is energy-dependent, so beta_sum is 2D [n_ang, n_g] + for (size_t a = 0; a < n_ang; a++) + for (size_t g = 0; g < n_g_; g++) + prompt_nu_fission(a, g) = + matrix_gout_sum(a, g) * (1.0 - beta_sum(a, g)); - // Store chi-prompt - chi_prompt = - xt::view(1.0 - temp_beta_sum, xt::all(), xt::all(), xt::newaxis()) * - temp_matrix; + // chi_prompt = (1 - beta_sum) * nu-fission matrix (unnormalized) + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g_; gin++) + for (size_t gout = 0; gout < n_g_; gout++) + chi_prompt(a, gin, gout) = + (1.0 - beta_sum(a, gin)) * temp_matrix(a, gin, gout); - // delayed_nu_fission is the sum of this matrix over outgoing groups and - // multiplied by beta - delayed_nu_fission = temp_beta * xt::view(xt::sum(temp_matrix, {2}), - xt::all(), xt::newaxis(), xt::all()); + // Delayed nu-fission: beta is energy-dependent [n_ang, n_dg, n_g], + // scale by total fission rate summed over outgoing groups + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t g = 0; g < n_g_; g++) + delayed_nu_fission(a, d, g) = + temp_beta(a, d, g) * matrix_gout_sum(a, g); - // Store chi-delayed - chi_delayed = - xt::view(temp_beta, xt::all(), xt::all(), xt::all(), xt::newaxis()) * - xt::view(temp_matrix, xt::all(), xt::newaxis(), xt::all(), xt::all()); + // chi_delayed = beta * nu-fission matrix, expanded across delayed groups + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t gin = 0; gin < n_g_; gin++) + for (size_t gout = 0; gout < n_g_; gout++) + chi_delayed(a, d, gin, gout) = + temp_beta(a, d, gin) * temp_matrix(a, gin, gout); } - // Normalize both chis - chi_prompt /= - xt::view(xt::sum(chi_prompt, {2}), xt::all(), xt::all(), xt::newaxis()); + // Normalize chi_prompt so it sums to 1 over outgoing groups + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g_; gin++) { + tensor::View row = chi_prompt.slice(a, gin); + row /= row.sum(); + } - chi_delayed /= xt::view( - xt::sum(chi_delayed, {3}), xt::all(), xt::all(), xt::all(), xt::newaxis()); + // Normalize chi_delayed so it sums to 1 over outgoing groups + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t gin = 0; gin < n_g_; gin++) { + tensor::View row = chi_delayed.slice(a, d, gin); + row /= row.sum(); + } } void XsData::fission_matrix_no_beta_from_hdf5(hid_t xsdata_grp, size_t n_ang) @@ -308,28 +378,36 @@ void XsData::fission_matrix_no_beta_from_hdf5(hid_t xsdata_grp, size_t n_ang) // Data is provided separately as prompt + delayed nu-fission and chi // Get the prompt nu-fission matrix - xt::xtensor temp_matrix_p({n_ang, n_g_, n_g_}, 0.); - read_nd_vector(xsdata_grp, "prompt-nu-fission", temp_matrix_p, true); + tensor::Tensor temp_matrix_p = + tensor::zeros({n_ang, n_g_, n_g_}); + read_nd_tensor(xsdata_grp, "prompt-nu-fission", temp_matrix_p, true); // prompt_nu_fission is the sum over outgoing groups - prompt_nu_fission = xt::sum(temp_matrix_p, {2}); + prompt_nu_fission = temp_matrix_p.sum(2); - // chi_prompt is this matrix but normalized over outgoing groups, which we - // have already stored in prompt_nu_fission - chi_prompt = temp_matrix_p / - xt::view(prompt_nu_fission, xt::all(), xt::all(), xt::newaxis()); + // chi_prompt is the nu-fission matrix normalized over outgoing groups + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g_; gin++) + for (size_t gout = 0; gout < n_g_; gout++) + chi_prompt(a, gin, gout) = + temp_matrix_p(a, gin, gout) / prompt_nu_fission(a, gin); // Get the delayed nu-fission matrix - xt::xtensor temp_matrix_d({n_ang, n_dg_, n_g_, n_g_}, 0.); - read_nd_vector(xsdata_grp, "delayed-nu-fission", temp_matrix_d, true); + tensor::Tensor temp_matrix_d = + tensor::zeros({n_ang, n_dg_, n_g_, n_g_}); + read_nd_tensor(xsdata_grp, "delayed-nu-fission", temp_matrix_d, true); // delayed_nu_fission is the sum over outgoing groups - delayed_nu_fission = xt::sum(temp_matrix_d, {3}); + delayed_nu_fission = temp_matrix_d.sum(3); - // chi_prompt is this matrix but normalized over outgoing groups, which we - // have already stored in prompt_nu_fission - chi_delayed = temp_matrix_d / xt::view(delayed_nu_fission, xt::all(), - xt::all(), xt::all(), xt::newaxis()); + // chi_delayed is the delayed nu-fission matrix normalized over outgoing + // groups + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg_; d++) + for (size_t gin = 0; gin < n_g_; gin++) + for (size_t gout = 0; gout < n_g_; gout++) + chi_delayed(a, d, gin, gout) = + temp_matrix_d(a, d, gin, gout) / delayed_nu_fission(a, d, gin); } void XsData::fission_matrix_no_delayed_from_hdf5(hid_t xsdata_grp, size_t n_ang) @@ -338,16 +416,19 @@ void XsData::fission_matrix_no_delayed_from_hdf5(hid_t xsdata_grp, size_t n_ang) // Therefore, the code only considers the data as prompt. // Get nu-fission matrix - xt::xtensor temp_matrix({n_ang, n_g_, n_g_}, 0.); - read_nd_vector(xsdata_grp, "nu-fission", temp_matrix, true); + tensor::Tensor temp_matrix = + tensor::zeros({n_ang, n_g_, n_g_}); + read_nd_tensor(xsdata_grp, "nu-fission", temp_matrix, true); // prompt_nu_fission is the sum over outgoing groups - prompt_nu_fission = xt::sum(temp_matrix, {2}); + prompt_nu_fission = temp_matrix.sum(2); - // chi_prompt is this matrix but normalized over outgoing groups, which we - // have already stored in prompt_nu_fission - chi_prompt = temp_matrix / - xt::view(prompt_nu_fission, xt::all(), xt::all(), xt::newaxis()); + // chi_prompt is the nu-fission matrix normalized over outgoing groups + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g_; gin++) + for (size_t gout = 0; gout < n_g_; gout++) + chi_prompt(a, gin, gout) = + temp_matrix(a, gin, gout) / prompt_nu_fission(a, gin); } //============================================================================== @@ -356,8 +437,8 @@ void XsData::fission_from_hdf5( hid_t xsdata_grp, size_t n_ang, bool is_isotropic) { // Get the fission and kappa_fission data xs; these are optional - read_nd_vector(xsdata_grp, "fission", fission); - read_nd_vector(xsdata_grp, "kappa-fission", kappa_fission); + read_nd_tensor(xsdata_grp, "fission", fission); + read_nd_tensor(xsdata_grp, "kappa-fission", kappa_fission); // Get the data; the strategy for doing so depends on if the data is provided // as a nu-fission matrix or a set of chi and nu-fission vectors @@ -388,7 +469,7 @@ void XsData::fission_from_hdf5( if (n_dg_ == 0) { nu_fission = prompt_nu_fission; } else { - nu_fission = prompt_nu_fission + xt::sum(delayed_nu_fission, {1}); + nu_fission = prompt_nu_fission + delayed_nu_fission.sum(1); } } @@ -404,10 +485,10 @@ void XsData::scatter_from_hdf5(hid_t xsdata_grp, size_t n_ang, hid_t scatt_grp = open_group(xsdata_grp, "scatter_data"); // Get the outgoing group boundary indices - xt::xtensor gmin({n_ang, n_g_}, 0.); - read_nd_vector(scatt_grp, "g_min", gmin, true); - xt::xtensor gmax({n_ang, n_g_}, 0.); - read_nd_vector(scatt_grp, "g_max", gmax, true); + tensor::Tensor gmin = tensor::zeros({n_ang, n_g_}); + read_nd_tensor(scatt_grp, "g_min", gmin, true); + tensor::Tensor gmax = tensor::zeros({n_ang, n_g_}); + read_nd_tensor(scatt_grp, "g_max", gmax, true); // Make gmin and gmax start from 0 vice 1 as they do in the library gmin -= 1; @@ -415,11 +496,11 @@ void XsData::scatter_from_hdf5(hid_t xsdata_grp, size_t n_ang, // Now use this info to find the length of a vector to hold the flattened // data. - size_t length = order_data * xt::sum(gmax - gmin + 1)(); + size_t length = order_data * (gmax - gmin + 1).sum(); double_4dvec input_scatt(n_ang, double_3dvec(n_g_)); - xt::xtensor temp_arr({length}, 0.); - read_nd_vector(scatt_grp, "scatter_matrix", temp_arr, true); + tensor::Tensor temp_arr = tensor::zeros({length}); + read_nd_tensor(scatt_grp, "scatter_matrix", temp_arr, true); // Compare the number of orders given with the max order of the problem; // strip off the superfluous orders if needed @@ -451,7 +532,7 @@ void XsData::scatter_from_hdf5(hid_t xsdata_grp, size_t n_ang, double_3dvec temp_mult(n_ang, double_2dvec(n_g_)); if (object_exists(scatt_grp, "multiplicity_matrix")) { temp_arr.resize({length / order_data}); - read_nd_vector(scatt_grp, "multiplicity_matrix", temp_arr); + read_nd_tensor(scatt_grp, "multiplicity_matrix", temp_arr); // convert the flat temp_arr to a jagged array for passing to scatt data size_t temp_idx = 0; @@ -481,8 +562,8 @@ void XsData::scatter_from_hdf5(hid_t xsdata_grp, size_t n_ang, final_scatter_format == AngleDistributionType::TABULAR) { for (size_t a = 0; a < n_ang; a++) { ScattDataLegendre legendre_scatt; - xt::xtensor in_gmin = xt::view(gmin, a, xt::all()); - xt::xtensor in_gmax = xt::view(gmax, a, xt::all()); + tensor::Tensor in_gmin(gmin.slice(a)); + tensor::Tensor in_gmax(gmax.slice(a)); legendre_scatt.init(in_gmin, in_gmax, temp_mult[a], input_scatt[a]); @@ -496,8 +577,8 @@ void XsData::scatter_from_hdf5(hid_t xsdata_grp, size_t n_ang, // We are sticking with the current representation // Initialize the ScattData object with this data for (size_t a = 0; a < n_ang; a++) { - xt::xtensor in_gmin = xt::view(gmin, a, xt::all()); - xt::xtensor in_gmax = xt::view(gmax, a, xt::all()); + tensor::Tensor in_gmin(gmin.slice(a)); + tensor::Tensor in_gmax(gmax.slice(a)); scatter[a]->init(in_gmin, in_gmax, temp_mult[a], input_scatt[a]); } } @@ -519,33 +600,67 @@ void XsData::combine( if (i == 0) { inverse_velocity = that->inverse_velocity; } - if (that->prompt_nu_fission.shape()[0] > 0) { + if (!that->prompt_nu_fission.empty()) { nu_fission += scalar * that->nu_fission; prompt_nu_fission += scalar * that->prompt_nu_fission; kappa_fission += scalar * that->kappa_fission; fission += scalar * that->fission; delayed_nu_fission += scalar * that->delayed_nu_fission; - chi_prompt += scalar * - xt::view(xt::sum(that->prompt_nu_fission, {1}), xt::all(), - xt::newaxis(), xt::newaxis()) * - that->chi_prompt; - chi_delayed += scalar * - xt::view(xt::sum(that->delayed_nu_fission, {2}), xt::all(), - xt::all(), xt::newaxis(), xt::newaxis()) * - that->chi_delayed; + // Accumulate chi_prompt weighted by total prompt nu-fission + // (summed over energy groups) for this constituent + { + auto pnf_sum = that->prompt_nu_fission.sum(1); + size_t n_ang = chi_prompt.shape(0); + size_t n_g = chi_prompt.shape(1); + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g; gin++) + for (size_t gout = 0; gout < n_g; gout++) + chi_prompt(a, gin, gout) += + scalar * pnf_sum(a) * that->chi_prompt(a, gin, gout); + } + // Accumulate chi_delayed weighted by total delayed nu-fission + // (summed over energy groups) for this constituent + { + auto dnf_sum = that->delayed_nu_fission.sum(2); + size_t n_ang = chi_delayed.shape(0); + size_t n_dg = chi_delayed.shape(1); + size_t n_g = chi_delayed.shape(2); + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg; d++) + for (size_t gin = 0; gin < n_g; gin++) + for (size_t gout = 0; gout < n_g; gout++) + chi_delayed(a, d, gin, gout) += + scalar * dnf_sum(a, d) * that->chi_delayed(a, d, gin, gout); + } } decay_rate += scalar * that->decay_rate; } - // Ensure the chi_prompt and chi_delayed are normalized to 1 for each - // azimuthal angle and delayed group (for chi_delayed) - chi_prompt /= - xt::view(xt::sum(chi_prompt, {2}), xt::all(), xt::all(), xt::newaxis()); - chi_delayed /= xt::view( - xt::sum(chi_delayed, {3}), xt::all(), xt::all(), xt::all(), xt::newaxis()); + // Normalize chi_prompt so it sums to 1 over outgoing groups + { + size_t n_ang = chi_prompt.shape(0); + size_t n_g = chi_prompt.shape(1); + for (size_t a = 0; a < n_ang; a++) + for (size_t gin = 0; gin < n_g; gin++) { + tensor::View row = chi_prompt.slice(a, gin); + row /= row.sum(); + } + } + // Normalize chi_delayed so it sums to 1 over outgoing groups + { + size_t n_ang = chi_delayed.shape(0); + size_t n_dg = chi_delayed.shape(1); + size_t n_g = chi_delayed.shape(2); + for (size_t a = 0; a < n_ang; a++) + for (size_t d = 0; d < n_dg; d++) + for (size_t gin = 0; gin < n_g; gin++) { + tensor::View row = chi_delayed.slice(a, d, gin); + row /= row.sum(); + } + } // Allow the ScattData object to combine itself - for (size_t a = 0; a < total.shape()[0]; a++) { + for (size_t a = 0; a < total.shape(0); a++) { // Build vector of the scattering objects to incorporate vector those_scatts(those_xs.size()); for (size_t i = 0; i < those_xs.size(); i++) { diff --git a/tests/cpp_unit_tests/CMakeLists.txt b/tests/cpp_unit_tests/CMakeLists.txt index 20341b420..ce7e539ea 100644 --- a/tests/cpp_unit_tests/CMakeLists.txt +++ b/tests/cpp_unit_tests/CMakeLists.txt @@ -7,6 +7,7 @@ set(TEST_NAMES test_mcpl_stat_sum test_mesh test_region + test_tensor # Add additional unit test files here ) diff --git a/tests/cpp_unit_tests/test_tensor.cpp b/tests/cpp_unit_tests/test_tensor.cpp new file mode 100644 index 000000000..6eae1cea6 --- /dev/null +++ b/tests/cpp_unit_tests/test_tensor.cpp @@ -0,0 +1,987 @@ +#include +#include + +#include +#include + +#include "openmc/tensor.h" + +using namespace openmc; +using namespace openmc::tensor; + +// ============================================================================ +// Tensor constructors +// ============================================================================ + +TEST_CASE("Tensor default constructor") +{ + Tensor t; + REQUIRE(t.size() == 0); + REQUIRE(t.empty()); + REQUIRE(t.shape().empty()); +} + +TEST_CASE("Tensor shape constructor") +{ + Tensor t1({5}); + REQUIRE(t1.size() == 5); + REQUIRE(t1.shape().size() == 1); + REQUIRE(t1.shape(0) == 5); + + Tensor t2({3, 4}); + REQUIRE(t2.size() == 12); + REQUIRE(t2.shape().size() == 2); + REQUIRE(t2.shape(0) == 3); + REQUIRE(t2.shape(1) == 4); + + Tensor t3({2, 3, 4}); + REQUIRE(t3.size() == 24); + REQUIRE(t3.shape().size() == 3); +} + +TEST_CASE("Tensor shape + fill constructor") +{ + Tensor t({2, 3}, 7.0); + REQUIRE(t.size() == 6); + for (size_t i = 0; i < t.size(); ++i) + REQUIRE(t[i] == 7.0); +} + +TEST_CASE("Tensor pointer constructor") +{ + double vals[] = {1.0, 2.0, 3.0, 4.0}; + Tensor t(vals, 4); + REQUIRE(t.size() == 4); + REQUIRE(t.shape(0) == 4); + REQUIRE(t[0] == 1.0); + REQUIRE(t[1] == 2.0); + REQUIRE(t[2] == 3.0); + REQUIRE(t[3] == 4.0); +} + +TEST_CASE("Tensor copy and move") +{ + Tensor a({2, 3}, 5.0); + Tensor b(a); + REQUIRE(b.size() == 6); + REQUIRE(b(0, 0) == 5.0); + // Modifying copy doesn't affect original + b(0, 0) = 99.0; + REQUIRE(a(0, 0) == 5.0); + + Tensor c(std::move(b)); + REQUIRE(c(0, 0) == 99.0); + REQUIRE(c.size() == 6); +} + +// ============================================================================ +// Tensor indexing +// ============================================================================ + +TEST_CASE("Tensor 1D indexing") +{ + Tensor t({4}, 0); + t[0] = 10; + t[1] = 20; + t[2] = 30; + t[3] = 40; + REQUIRE(t(0) == 10); + REQUIRE(t(1) == 20); + REQUIRE(t(2) == 30); + REQUIRE(t(3) == 40); +} + +TEST_CASE("Tensor 2D indexing (row-major)") +{ + // Layout: [[1, 2, 3], [4, 5, 6]] + Tensor t({2, 3}, 0); + int val = 1; + for (size_t i = 0; i < 2; ++i) + for (size_t j = 0; j < 3; ++j) + t(i, j) = val++; + + REQUIRE(t(0, 0) == 1); + REQUIRE(t(0, 2) == 3); + REQUIRE(t(1, 0) == 4); + REQUIRE(t(1, 2) == 6); + // Flat index should match row-major order + REQUIRE(t[0] == 1); + REQUIRE(t[3] == 4); + REQUIRE(t[5] == 6); +} + +TEST_CASE("Tensor 3D indexing") +{ + // 2x3x4 tensor + Tensor t({2, 3, 4}, 0); + t(1, 2, 3) = 42; + // Flat index: 1*12 + 2*4 + 3 = 23 + REQUIRE(t[23] == 42); + REQUIRE(t(1, 2, 3) == 42); +} + +// ============================================================================ +// Tensor assignment +// ============================================================================ + +TEST_CASE("Tensor initializer_list assignment") +{ + Tensor t; + t = {1.0, 2.0, 3.0}; + REQUIRE(t.size() == 3); + REQUIRE(t.shape(0) == 3); + REQUIRE(t[0] == 1.0); + REQUIRE(t[2] == 3.0); +} + +// ============================================================================ +// Tensor mutation +// ============================================================================ + +TEST_CASE("Tensor resize") +{ + Tensor t({2, 3}, 1.0); + REQUIRE(t.size() == 6); + t.resize({4, 5}); + REQUIRE(t.size() == 20); + REQUIRE(t.shape(0) == 4); + REQUIRE(t.shape(1) == 5); +} + +TEST_CASE("Tensor reshape") +{ + Tensor t({12}, 0); + for (size_t i = 0; i < 12; ++i) + t[i] = static_cast(i); + + t.reshape({3, 4}); + REQUIRE(t.shape(0) == 3); + REQUIRE(t.shape(1) == 4); + REQUIRE(t.size() == 12); + // Data unchanged, just reinterpreted + REQUIRE(t(0, 0) == 0); + REQUIRE(t(1, 0) == 4); // row 1, col 0 = flat index 4 + REQUIRE(t(2, 3) == 11); // row 2, col 3 = flat index 11 +} + +TEST_CASE("Tensor fill") +{ + Tensor t({3, 3}, 0.0); + t.fill(42.0); + for (size_t i = 0; i < t.size(); ++i) + REQUIRE(t[i] == 42.0); +} + +// ============================================================================ +// Tensor iterators +// ============================================================================ + +TEST_CASE("Tensor iterators") +{ + Tensor t({4}, 0); + t = {10, 20, 30, 40}; + int sum = 0; + for (auto val : t) + sum += val; + REQUIRE(sum == 100); +} + +// ============================================================================ +// Tensor reductions +// ============================================================================ + +TEST_CASE("Tensor sum (full)") +{ + Tensor t({3}, 0.0); + t = {1.0, 2.0, 3.0}; + REQUIRE(t.sum() == 6.0); +} + +TEST_CASE("Tensor sum (axis) on 2D") +{ + // [[1, 2, 3], + // [4, 5, 6]] + Tensor t({2, 3}, 0); + int v = 1; + for (size_t i = 0; i < 2; ++i) + for (size_t j = 0; j < 3; ++j) + t(i, j) = v++; + + // Sum along axis 0 -> [5, 7, 9] + Tensor s0 = t.sum(0); + REQUIRE(s0.size() == 3); + REQUIRE(s0[0] == 5); + REQUIRE(s0[1] == 7); + REQUIRE(s0[2] == 9); + + // Sum along axis 1 -> [6, 15] + Tensor s1 = t.sum(1); + REQUIRE(s1.size() == 2); + REQUIRE(s1[0] == 6); + REQUIRE(s1[1] == 15); +} + +TEST_CASE("Tensor sum (axis) on 3D") +{ + // 2x3x2 tensor filled with sequential values 1..12 + Tensor t({2, 3, 2}, 0); + int v = 1; + for (size_t i = 0; i < 2; ++i) + for (size_t j = 0; j < 3; ++j) + for (size_t k = 0; k < 2; ++k) + t(i, j, k) = v++; + + // Sum along axis 1 (middle) -> 2x2, each sums 3 values + // [0,0]: t(0,0,0)+t(0,1,0)+t(0,2,0) = 1+3+5 = 9 + // [0,1]: t(0,0,1)+t(0,1,1)+t(0,2,1) = 2+4+6 = 12 + // [1,0]: t(1,0,0)+t(1,1,0)+t(1,2,0) = 7+9+11 = 27 + // [1,1]: t(1,0,1)+t(1,1,1)+t(1,2,1) = 8+10+12 = 30 + Tensor s = t.sum(1); + REQUIRE(s.shape(0) == 2); + REQUIRE(s.shape(1) == 2); + REQUIRE(s(0, 0) == 9); + REQUIRE(s(0, 1) == 12); + REQUIRE(s(1, 0) == 27); + REQUIRE(s(1, 1) == 30); +} + +TEST_CASE("Tensor prod") +{ + Tensor t({4}, 0); + t = {1, 2, 3, 4}; + REQUIRE(t.prod() == 24); +} + +TEST_CASE("Tensor any and all") +{ + Tensor t({4}, false); + REQUIRE(!t.any()); + REQUIRE(!t.all()); + + // Set one element true + t.data()[0] = true; + REQUIRE(t.any()); + REQUIRE(!t.all()); + + // Set all true + for (size_t i = 0; i < t.size(); ++i) + t.data()[i] = true; + REQUIRE(t.any()); + REQUIRE(t.all()); +} + +TEST_CASE("Tensor argmin") +{ + Tensor t({5}, 0.0); + t = {3.0, 1.0, 4.0, 0.5, 2.0}; + REQUIRE(t.argmin() == 3); +} + +TEST_CASE("Tensor flip") +{ + Tensor t({5}, 0); + t = {1, 2, 3, 4, 5}; + Tensor f = t.flip(0); + REQUIRE(f[0] == 5); + REQUIRE(f[1] == 4); + REQUIRE(f[2] == 3); + REQUIRE(f[3] == 2); + REQUIRE(f[4] == 1); +} + +TEST_CASE("Tensor flip 2D") +{ + // [[1, 2], [3, 4], [5, 6]] + Tensor t({3, 2}, 0); + t(0, 0) = 1; + t(0, 1) = 2; + t(1, 0) = 3; + t(1, 1) = 4; + t(2, 0) = 5; + t(2, 1) = 6; + + // Flip axis 0 reverses rows -> [[5,6],[3,4],[1,2]] + Tensor f = t.flip(0); + REQUIRE(f(0, 0) == 5); + REQUIRE(f(0, 1) == 6); + REQUIRE(f(1, 0) == 3); + REQUIRE(f(2, 0) == 1); +} + +// ============================================================================ +// Tensor operators +// ============================================================================ + +TEST_CASE("Tensor scalar compound assignment") +{ + Tensor t({3}, 0.0); + t = {2.0, 4.0, 6.0}; + + t += 1.0; + REQUIRE(t[0] == 3.0); + REQUIRE(t[1] == 5.0); + + t -= 1.0; + REQUIRE(t[0] == 2.0); + + t *= 3.0; + REQUIRE(t[0] == 6.0); + REQUIRE(t[1] == 12.0); + + t /= 2.0; + REQUIRE(t[0] == 3.0); + REQUIRE(t[1] == 6.0); +} + +TEST_CASE("Tensor element-wise arithmetic") +{ + Tensor a({3}, 0.0); + Tensor b({3}, 0.0); + a = {1.0, 2.0, 3.0}; + b = {4.0, 5.0, 6.0}; + + Tensor c = a + b; + REQUIRE(c[0] == 5.0); + REQUIRE(c[1] == 7.0); + REQUIRE(c[2] == 9.0); + + c = a - b; + REQUIRE(c[0] == -3.0); + + c = a / b; + REQUIRE(c[0] == 0.25); +} + +TEST_CASE("Tensor scalar arithmetic") +{ + Tensor a({3}, 0.0); + a = {1.0, 2.0, 3.0}; + + Tensor b = a + 10.0; + REQUIRE(b[0] == 11.0); + REQUIRE(b[2] == 13.0); + + b = a - 1.0; + REQUIRE(b[0] == 0.0); + + b = a * 2.0; + REQUIRE(b[0] == 2.0); + REQUIRE(b[2] == 6.0); + + // Non-member scalar * tensor (commutativity) + b = 2.0 * a; + REQUIRE(b[0] == 2.0); + REQUIRE(b[2] == 6.0); + + // Non-member scalar + tensor + b = 10.0 + a; + REQUIRE(b[0] == 11.0); +} + +TEST_CASE("Tensor compound addition with tensor") +{ + Tensor a({3}, 0.0); + Tensor b({3}, 0.0); + a = {1.0, 2.0, 3.0}; + b = {10.0, 20.0, 30.0}; + a += b; + REQUIRE(a[0] == 11.0); + REQUIRE(a[1] == 22.0); + REQUIRE(a[2] == 33.0); +} + +TEST_CASE("Tensor comparison operators") +{ + Tensor t({4}, 0.0); + t = {1.0, 2.0, 3.0, 4.0}; + + Tensor r = t < 3.0; + REQUIRE(r.data()[0] == true); + REQUIRE(r.data()[1] == true); + REQUIRE(r.data()[2] == false); + REQUIRE(r.data()[3] == false); + + r = t >= 3.0; + REQUIRE(r.data()[0] == false); + REQUIRE(r.data()[2] == true); + REQUIRE(r.data()[3] == true); + + r = t <= 2.0; + REQUIRE(r.data()[0] == true); + REQUIRE(r.data()[1] == true); + REQUIRE(r.data()[2] == false); + + r = t > 3.0; + REQUIRE(r.data()[0] == false); + REQUIRE(r.data()[3] == true); +} + +TEST_CASE("Tensor element-wise comparison") +{ + Tensor a({3}, 0.0); + Tensor b({3}, 0.0); + a = {1.0, 5.0, 3.0}; + b = {2.0, 4.0, 3.0}; + + Tensor r = a < b; + REQUIRE(r.data()[0] == true); + REQUIRE(r.data()[1] == false); + REQUIRE(r.data()[2] == false); +} + +TEST_CASE("Tensor mixed-type multiply") +{ + Tensor a({3}, 0); + Tensor b({3}, 0.0); + a = {2, 3, 4}; + b = {1.5, 2.5, 3.5}; + + Tensor c = a * b; + REQUIRE(c[0] == 3.0); + REQUIRE(c[1] == 7.5); + REQUIRE(c[2] == 14.0); +} + +TEST_CASE("Tensor mixed-type divide") +{ + Tensor a({3}, 0.0); + Tensor b({3}, 0); + a = {10.0, 20.0, 30.0}; + b = {2, 4, 5}; + + Tensor c = a / b; + REQUIRE(c[0] == 5.0); + REQUIRE(c[1] == 5.0); + REQUIRE(c[2] == 6.0); +} + +// ============================================================================ +// Tensor bool specialization +// ============================================================================ + +TEST_CASE("Tensor storage") +{ + // Tensor uses unsigned char internally to avoid std::vector proxy + Tensor t({4}, false); + t.data()[0] = true; + t.data()[2] = true; + REQUIRE(t.any()); + REQUIRE(!t.all()); + REQUIRE(t.data()[0] == true); + REQUIRE(t.data()[1] == false); +} + +// ============================================================================ +// View (via Tensor accessors) +// ============================================================================ + +TEST_CASE("Tensor slice axis 0 (2D)") +{ + // [[1, 2, 3], [4, 5, 6]] + Tensor t({2, 3}, 0); + int v = 1; + for (size_t i = 0; i < 2; ++i) + for (size_t j = 0; j < 3; ++j) + t(i, j) = v++; + + auto r0 = t.slice(0); + REQUIRE(r0.size() == 3); + REQUIRE(r0[0] == 1); + REQUIRE(r0[1] == 2); + REQUIRE(r0[2] == 3); + + auto r1 = t.slice(1); + REQUIRE(r1[0] == 4); + REQUIRE(r1[1] == 5); + REQUIRE(r1[2] == 6); + + // Writing through view modifies the tensor + r0[1] = 99; + REQUIRE(t(0, 1) == 99); +} + +TEST_CASE("Tensor slice axis 1 (2D)") +{ + // [[1, 2], [3, 4], [5, 6]] + Tensor t({3, 2}, 0); + t(0, 0) = 1; + t(0, 1) = 2; + t(1, 0) = 3; + t(1, 1) = 4; + t(2, 0) = 5; + t(2, 1) = 6; + + auto c0 = t.slice(all, 0); + REQUIRE(c0.size() == 3); + REQUIRE(c0[0] == 1); + REQUIRE(c0[1] == 3); + REQUIRE(c0[2] == 5); + + auto c1 = t.slice(all, 1); + REQUIRE(c1[0] == 2); + REQUIRE(c1[1] == 4); + REQUIRE(c1[2] == 6); + + // Write through column view + c1[0] = 77; + REQUIRE(t(0, 1) == 77); +} + +TEST_CASE("Tensor slice with range") +{ + Tensor t({6}, 0); + t = {10, 20, 30, 40, 50, 60}; + + // range(start, end) + auto s = t.slice(range(1, 4)); + REQUIRE(s.size() == 3); + REQUIRE(s[0] == 20); + REQUIRE(s[1] == 30); + REQUIRE(s[2] == 40); + + // range(end) from start — range(3) means [0, 3) + auto s2 = t.slice(range(3)); + REQUIRE(s2.size() == 3); + REQUIRE(s2[0] == 10); + REQUIRE(s2[2] == 30); + + // range(start, SIZE_MAX) to end + auto s3 = t.slice(range(3, 6)); + REQUIRE(s3.size() == 3); + REQUIRE(s3[0] == 40); + REQUIRE(s3[2] == 60); + + // Write through slice + s[0] = 99; + REQUIRE(t[1] == 99); +} + +TEST_CASE("Tensor flat view") +{ + Tensor t({2, 3}, 0); + int v = 1; + for (size_t i = 0; i < 2; ++i) + for (size_t j = 0; j < 3; ++j) + t(i, j) = v++; + + auto f = t.flat(); + REQUIRE(f.size() == 6); + REQUIRE(f[0] == 1); + REQUIRE(f[5] == 6); +} + +TEST_CASE("Tensor slice on 3D") +{ + // 2x3x4 tensor + Tensor t({2, 3, 4}, 0); + int v = 0; + for (size_t i = 0; i < 2; ++i) + for (size_t j = 0; j < 3; ++j) + for (size_t k = 0; k < 4; ++k) + t(i, j, k) = v++; + + // slice(1) -> fix axis 0 at 1 -> 3x4 view + auto s = t.slice(1); + REQUIRE(s.size() == 12); + // t(1,0,0) = 12, t(1,0,1) = 13, ... + REQUIRE(s(0, 0) == 12); + REQUIRE(s(0, 1) == 13); + REQUIRE(s(2, 3) == 23); + + // slice(all, 2) -> fix axis 1 at 2 -> 2x4 view + auto s2 = t.slice(all, 2); + REQUIRE(s2.size() == 8); + // t(0,2,0)=8, t(0,2,1)=9, t(1,2,0)=20 + REQUIRE(s2(0, 0) == 8); + REQUIRE(s2(0, 1) == 9); + REQUIRE(s2(1, 0) == 20); +} + +TEST_CASE("Tensor multi-axis slice") +{ + // 2x3x4 tensor with sequential values + Tensor t({2, 3, 4}, 0); + int v = 0; + for (size_t i = 0; i < 2; ++i) + for (size_t j = 0; j < 3; ++j) + for (size_t k = 0; k < 4; ++k) + t(i, j, k) = v++; + + // slice(1, 2) -> fix axes 0 and 1 -> 1D view of 4 elements + // Equivalent to numpy t[1, 2, :] -> t(1,2,0..3) = [20, 21, 22, 23] + auto s = t.slice(1, 2); + REQUIRE(s.size() == 4); + REQUIRE(s[0] == 20); + REQUIRE(s[1] == 21); + REQUIRE(s[3] == 23); + + // slice(all, 1, range(1, 3)) -> keep axis 0, fix axis 1, range on axis 2 + // Equivalent to numpy t[:, 1, 1:3] + // t(0,1,1)=5, t(0,1,2)=6, t(1,1,1)=17, t(1,1,2)=18 + auto s2 = t.slice(all, 1, range(1, 3)); + REQUIRE(s2.size() == 4); + REQUIRE(s2.ndim() == 2); + REQUIRE(s2(0, 0) == 5); + REQUIRE(s2(0, 1) == 6); + REQUIRE(s2(1, 0) == 17); + REQUIRE(s2(1, 1) == 18); + + // slice(0, range(0, 2)) -> fix axis 0 at 0, range on axis 1 + // Equivalent to numpy t[0, 0:2, :] -> shape (2, 4) + auto s3 = t.slice(0, range(0, 2)); + REQUIRE(s3.ndim() == 2); + REQUIRE(s3.shape(0) == 2); + REQUIRE(s3.shape(1) == 4); + REQUIRE(s3(0, 0) == 0); // t(0,0,0) + REQUIRE(s3(1, 3) == 7); // t(0,1,3) +} + +// ============================================================================ +// View assignment and arithmetic +// ============================================================================ + +TEST_CASE("View scalar assignment (fill)") +{ + Tensor t({2, 3}, 0.0); + auto r = t.slice(0); + r = 7.0; + REQUIRE(t(0, 0) == 7.0); + REQUIRE(t(0, 1) == 7.0); + REQUIRE(t(0, 2) == 7.0); + REQUIRE(t(1, 0) == 0.0); // Other row unchanged +} + +TEST_CASE("View initializer_list assignment") +{ + Tensor t({2, 3}, 0.0); + auto r = t.slice(1); + r = {10.0, 20.0, 30.0}; + REQUIRE(t(1, 0) == 10.0); + REQUIRE(t(1, 1) == 20.0); + REQUIRE(t(1, 2) == 30.0); +} + +TEST_CASE("View copy assignment (deep copy)") +{ + Tensor t({2, 3}, 0.0); + t.slice(0) = {1.0, 2.0, 3.0}; + t.slice(1) = {4.0, 5.0, 6.0}; + + // Copy row 0 into row 1 + t.slice(1) = t.slice(0); + REQUIRE(t(1, 0) == 1.0); + REQUIRE(t(1, 1) == 2.0); + REQUIRE(t(1, 2) == 3.0); +} + +TEST_CASE("View compound operators") +{ + Tensor t({2, 3}, 0.0); + t.slice(0) = {1.0, 2.0, 3.0}; + + t.slice(0) *= 2.0; + REQUIRE(t(0, 0) == 2.0); + REQUIRE(t(0, 1) == 4.0); + + t.slice(0) /= 2.0; + REQUIRE(t(0, 0) == 1.0); + REQUIRE(t(0, 1) == 2.0); +} + +TEST_CASE("View assignment from tensor") +{ + Tensor t({2, 3}, 0.0); + Tensor vals({3}, 0.0); + vals = {7.0, 8.0, 9.0}; + + t.slice(1) = vals; + REQUIRE(t(1, 0) == 7.0); + REQUIRE(t(1, 1) == 8.0); + REQUIRE(t(1, 2) == 9.0); +} + +TEST_CASE("View compound addition from tensor") +{ + Tensor t({2, 3}, 0.0); + t.slice(0) = {1.0, 2.0, 3.0}; + Tensor vals({3}, 0.0); + vals = {10.0, 20.0, 30.0}; + + t.slice(0) += vals; + REQUIRE(t(0, 0) == 11.0); + REQUIRE(t(0, 1) == 22.0); + REQUIRE(t(0, 2) == 33.0); +} + +TEST_CASE("View sum") +{ + Tensor t({2, 3}, 0.0); + t.slice(0) = {1.0, 2.0, 3.0}; + t.slice(1) = {4.0, 5.0, 6.0}; + + REQUIRE(t.slice(0).sum() == 6.0); + REQUIRE(t.slice(1).sum() == 15.0); +} + +TEST_CASE("View iteration") +{ + Tensor t({2, 3}, 0); + t.slice(0) = {1, 2, 3}; + + int sum = 0; + for (auto val : t.slice(0)) + sum += val; + REQUIRE(sum == 6); +} + +TEST_CASE("View sub-slice") +{ + Tensor t({6}, 0); + t = {10, 20, 30, 40, 50, 60}; + + auto s = t.slice(range(1, 5)); // [20, 30, 40, 50] + auto ss = s.slice(range(1, 3)); // [30, 40] + REQUIRE(ss.size() == 2); + REQUIRE(ss[0] == 30); + REQUIRE(ss[1] == 40); +} + +TEST_CASE("Tensor from View") +{ + Tensor t({2, 3}, 0.0); + t.slice(0) = {1.0, 2.0, 3.0}; + + // Construct a new tensor from a view (copies data) + Tensor t2(t.slice(0)); + REQUIRE(t2.size() == 3); + REQUIRE(t2[0] == 1.0); + REQUIRE(t2[2] == 3.0); + + // Modifying the new tensor doesn't affect the original + t2[0] = 99.0; + REQUIRE(t(0, 0) == 1.0); +} + +// ============================================================================ +// Const View +// ============================================================================ + +TEST_CASE("Const tensor produces const views") +{ + Tensor t({2, 3}, 0.0); + int v = 1; + for (size_t i = 0; i < 2; ++i) + for (size_t j = 0; j < 3; ++j) + t(i, j) = v++; + + const Tensor& ct = t; + auto r = ct.slice(0); // View + REQUIRE(r[0] == 1.0); + REQUIRE(r[2] == 3.0); + + auto c = ct.slice(all, 1); + REQUIRE(c[0] == 2.0); + REQUIRE(c[1] == 5.0); +} + +// ============================================================================ +// StaticTensor2D +// ============================================================================ + +TEST_CASE("StaticTensor2D basics") +{ + StaticTensor2D t; + REQUIRE(t.size() == 12); + REQUIRE(t.shape()[0] == 3); + REQUIRE(t.shape()[1] == 4); + + // Default-initialized to zero + REQUIRE(t(0, 0) == 0.0); + + t(1, 2) = 42.0; + REQUIRE(t(1, 2) == 42.0); + // Flat data: row 1, col 2 = index 1*4 + 2 = 6 + REQUIRE(t.data()[6] == 42.0); +} + +TEST_CASE("StaticTensor2D fill") +{ + StaticTensor2D t; + t.fill(5); + for (size_t i = 0; i < t.size(); ++i) + REQUIRE(t.data()[i] == 5); +} + +TEST_CASE("StaticTensor2D iteration") +{ + StaticTensor2D t; + t.fill(1); + int sum = 0; + for (auto val : t) + sum += val; + REQUIRE(sum == 6); +} + +TEST_CASE("StaticTensor2D slice") +{ + StaticTensor2D t; + t(0, 0) = 1; + t(0, 1) = 2; + t(1, 0) = 3; + t(1, 1) = 4; + t(2, 0) = 5; + t(2, 1) = 6; + + // slice(1) = row 1 (fix axis 0 at 1) + auto r1 = t.slice(1); + REQUIRE(r1.size() == 2); + REQUIRE(r1[0] == 3); + REQUIRE(r1[1] == 4); + + // slice(all, 0) = column 0 (fix axis 1 at 0) + auto c0 = t.slice(all, 0); + REQUIRE(c0.size() == 3); + REQUIRE(c0[0] == 1); + REQUIRE(c0[1] == 3); + REQUIRE(c0[2] == 5); +} + +TEST_CASE("StaticTensor2D flat view") +{ + StaticTensor2D t; + t(0, 0) = 1.0; + t(0, 1) = 2.0; + t(1, 0) = 3.0; + t(1, 1) = 4.0; + + auto f = t.flat(); + REQUIRE(f.size() == 4); + f = 0.0; + REQUIRE(t(0, 0) == 0.0); + REQUIRE(t(1, 1) == 0.0); +} + +// ============================================================================ +// Non-member functions +// ============================================================================ + +TEST_CASE("zeros") +{ + auto t = zeros({3, 4}); + REQUIRE(t.size() == 12); + for (size_t i = 0; i < t.size(); ++i) + REQUIRE(t[i] == 0.0); +} + +TEST_CASE("zeros_like") +{ + Tensor a({2, 5}, 7.0); + auto b = zeros_like(a); + REQUIRE(b.size() == 10); + REQUIRE(b.shape(0) == 2); + REQUIRE(b.shape(1) == 5); + for (size_t i = 0; i < b.size(); ++i) + REQUIRE(b[i] == 0.0); +} + +TEST_CASE("full_like") +{ + Tensor a({4}, 0); + auto b = full_like(a, 42); + REQUIRE(b.size() == 4); + for (size_t i = 0; i < b.size(); ++i) + REQUIRE(b[i] == 42); +} + +TEST_CASE("linspace") +{ + auto t = linspace(0.0, 1.0, 5); + REQUIRE(t.size() == 5); + REQUIRE(t[0] == 0.0); + REQUIRE(t[4] == 1.0); + REQUIRE_THAT(t[1], Catch::Matchers::WithinRel(0.25, 1e-12)); + REQUIRE_THAT(t[2], Catch::Matchers::WithinRel(0.5, 1e-12)); + REQUIRE_THAT(t[3], Catch::Matchers::WithinRel(0.75, 1e-12)); +} + +TEST_CASE("concatenate") +{ + Tensor a({3}, 0); + Tensor b({2}, 0); + a = {1, 2, 3}; + b = {4, 5}; + + auto c = concatenate(a, b); + REQUIRE(c.size() == 5); + REQUIRE(c[0] == 1); + REQUIRE(c[2] == 3); + REQUIRE(c[3] == 4); + REQUIRE(c[4] == 5); +} + +TEST_CASE("log") +{ + Tensor t({3}, 0.0); + t = {1.0, std::exp(1.0), std::exp(2.0)}; + + auto r = log(t); + REQUIRE_THAT(r[0], Catch::Matchers::WithinAbs(0.0, 1e-12)); + REQUIRE_THAT(r[1], Catch::Matchers::WithinAbs(1.0, 1e-12)); + REQUIRE_THAT(r[2], Catch::Matchers::WithinAbs(2.0, 1e-12)); +} + +TEST_CASE("abs") +{ + Tensor t({4}, 0.0); + t = {-3.0, -1.0, 0.0, 2.0}; + + auto r = abs(t); + REQUIRE(r[0] == 3.0); + REQUIRE(r[1] == 1.0); + REQUIRE(r[2] == 0.0); + REQUIRE(r[3] == 2.0); +} + +TEST_CASE("where") +{ + Tensor cond({4}, false); + cond.data()[0] = true; + cond.data()[2] = true; + + Tensor vals({4}, 0.0); + vals = {10.0, 20.0, 30.0, 40.0}; + + auto r = where(cond, vals, -1.0); + REQUIRE(r[0] == 10.0); + REQUIRE(r[1] == -1.0); + REQUIRE(r[2] == 30.0); + REQUIRE(r[3] == -1.0); +} + +TEST_CASE("nan_to_num") +{ + Tensor t({4}, 0.0); + t[0] = 1.0; + t[1] = std::nan(""); + t[2] = std::numeric_limits::infinity(); + t[3] = -std::numeric_limits::infinity(); + + auto r = nan_to_num(t); + REQUIRE(r[0] == 1.0); + REQUIRE(r[1] == 0.0); // NaN -> 0 + REQUIRE(r[2] == std::numeric_limits::max()); // +inf -> max + REQUIRE(r[3] == std::numeric_limits::lowest()); // -inf -> lowest +} + +// ============================================================================ +// is_tensor trait +// ============================================================================ + +TEST_CASE("is_tensor trait") +{ + REQUIRE(is_tensor>::value); + REQUIRE(is_tensor>::value); + REQUIRE(is_tensor>::value); + REQUIRE(!is_tensor::value); + REQUIRE(!is_tensor>::value); +} diff --git a/tests/regression_tests/cpp_driver/driver.cpp b/tests/regression_tests/cpp_driver/driver.cpp index a99c97b64..a6c3e6510 100644 --- a/tests/regression_tests/cpp_driver/driver.cpp +++ b/tests/regression_tests/cpp_driver/driver.cpp @@ -2,6 +2,8 @@ #include #endif +#include + #include "openmc/capi.h" #include "openmc/cell.h" #include "openmc/error.h" diff --git a/vendor/xtensor b/vendor/xtensor deleted file mode 160000 index 3634f2ded..000000000 --- a/vendor/xtensor +++ /dev/null @@ -1 +0,0 @@ -Subproject commit 3634f2ded19e0cf38208c8b86cea9e1d7c8e397d diff --git a/vendor/xtl b/vendor/xtl deleted file mode 160000 index a7c1c5444..000000000 --- a/vendor/xtl +++ /dev/null @@ -1 +0,0 @@ -Subproject commit a7c1c5444dfc57f76620391af4c94785ff82c8d6 From d4dc08961897c7990665fa6dcae386bf0c0fe555 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 18 Feb 2026 17:09:39 +0200 Subject: [PATCH 251/373] Remove redundant check (#3812) --- src/tallies/filter_energy.cpp | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/src/tallies/filter_energy.cpp b/src/tallies/filter_energy.cpp index 0b954cce3..566b5710a 100644 --- a/src/tallies/filter_energy.cpp +++ b/src/tallies/filter_energy.cpp @@ -60,13 +60,8 @@ void EnergyFilter::get_all_bins( const Particle& p, TallyEstimator estimator, FilterMatch& match) const { if (p.g() != C_NONE && matches_transport_groups_) { - if (estimator == TallyEstimator::TRACKLENGTH) { - match.bins_.push_back(data::mg.num_energy_groups_ - p.g() - 1); - } else { - match.bins_.push_back(data::mg.num_energy_groups_ - p.g_last() - 1); - } + match.bins_.push_back(data::mg.num_energy_groups_ - p.g_last() - 1); match.weights_.push_back(1.0); - } else { // Get the pre-collision energy of the particle. auto E = p.E_last(); From 6d6b051507c7e70958beb1a23bd69bf6172617f4 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 18 Feb 2026 18:18:05 +0100 Subject: [PATCH 252/373] avoid need to set particles and batches for dagmc models when calling convert_to_multigroup (#3801) Co-authored-by: Jon Shimwell Co-authored-by: Patrick Shriwise Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> --- openmc/model/model.py | 7 +++ .../dagmc/test_convert_to_multigroup.py | 53 +++++++++++++++++++ 2 files changed, 60 insertions(+) create mode 100644 tests/unit_tests/dagmc/test_convert_to_multigroup.py diff --git a/openmc/model/model.py b/openmc/model/model.py index a512c4d38..0920b79e4 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -2584,9 +2584,16 @@ class Model: # TODO: Can this be done without having to init/finalize? for univ in self.geometry.get_all_universes().values(): if isinstance(univ, openmc.DAGMCUniverse): + # Initialize in stochastic volume mode (non-transport mode) + # This mode doesn't require + # valid transport settings like particles/batches + original_run_mode = self.settings.run_mode + self.settings.run_mode = 'volume' self.init_lib(directory=tmpdir) self.sync_dagmc_universes() self.finalize_lib() + # Restore original run mode + self.settings.run_mode = original_run_mode break # Make sure all materials have a name, and that the name is a valid HDF5 diff --git a/tests/unit_tests/dagmc/test_convert_to_multigroup.py b/tests/unit_tests/dagmc/test_convert_to_multigroup.py new file mode 100644 index 000000000..069dc658e --- /dev/null +++ b/tests/unit_tests/dagmc/test_convert_to_multigroup.py @@ -0,0 +1,53 @@ +"""Test that convert_to_multigroup works with DAGMC models without requiring +particles/batches to be set beforehand. +""" + +from pathlib import Path +import pytest +import openmc +import openmc.lib + +pytestmark = pytest.mark.skipif( + not openmc.lib._dagmc_enabled(), + reason="DAGMC CAD geometry is not enabled.") + + +def test_convert_to_multigroup_without_particles_batches(run_in_tmpdir): + """Test that convert_to_multigroup works with DAGMC model without + setting particles/batches beforehand.""" + openmc.reset_auto_ids() + + mat = openmc.Material(name="mat") + mat.add_nuclide("Fe56", 1.0) + mat.set_density("g/cm3", 7.0) + + # Use minimal tetrahedral DAGMC file + dagmc_file = Path(__file__).parent / "dagmc_tetrahedral_no_graveyard.h5m" + dagmc_univ = openmc.DAGMCUniverse(dagmc_file, auto_geom_ids=True) + bound_dagmc_univ = dagmc_univ.bounded_universe(padding_distance=1) + + # Create model WITHOUT setting particles or batches + model = openmc.Model() + model.materials = openmc.Materials([mat]) + model.geometry = openmc.Geometry(bound_dagmc_univ) + model.settings = openmc.Settings() # Note: no particles or batches set! + + model.settings.run_mode = 'fixed source' + + # Create a point source + my_source = openmc.IndependentSource() + my_source.space = openmc.stats.Point((0.25, 0.25, 0.25)) + my_source.energy = openmc.stats.delta_function(14e6) + model.settings.source = my_source + + # This should work without requiring particles/batches to be set + # convert_to_multigroup handles initialization internally using non-transport mode + model.convert_to_multigroup( + method='material_wise', + groups='CASMO-2', + nparticles=10, + overwrite_mgxs_library=True + ) + + # Verify the model was converted successfully + assert model.settings.energy_mode == 'multi-group' From f007c85a5033a465b44064a856045dd8f041318c Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 19 Feb 2026 10:36:12 +0200 Subject: [PATCH 253/373] Check for positive radii (#3813) --- openmc/surface.py | 31 +++++++++++--------- tests/unit_tests/test_pin.py | 5 ---- tests/unit_tests/test_surface.py | 49 ++++++++++++++++++++++++++++++++ 3 files changed, 67 insertions(+), 18 deletions(-) diff --git a/openmc/surface.py b/openmc/surface.py index 97aca43b3..c2afeb613 100644 --- a/openmc/surface.py +++ b/openmc/surface.py @@ -38,10 +38,13 @@ class SurfaceCoefficient: value : float or str Value of the coefficient (float) or the name of the coefficient that it is equivalent to (str). + positive : bool + Does the surface coefficient must be positive. Defaults to False. """ - def __init__(self, value): + def __init__(self, value, positive=False): self.value = value + self.positive = positive def __get__(self, instance, owner=None): if instance is None: @@ -56,6 +59,8 @@ class SurfaceCoefficient: if isinstance(self.value, Real): raise AttributeError('This coefficient is read-only') check_type(f'{self.value} coefficient', value, Real) + if self.positive: + check_greater_than(f'{self.value} coefficient', value, 0.0) instance._coefficients[self.value] = value @@ -1261,7 +1266,7 @@ class Cylinder(QuadricMixin, Surface): x0 = SurfaceCoefficient('x0') y0 = SurfaceCoefficient('y0') z0 = SurfaceCoefficient('z0') - r = SurfaceCoefficient('r') + r = SurfaceCoefficient('r', positive=True) dx = SurfaceCoefficient('dx') dy = SurfaceCoefficient('dy') dz = SurfaceCoefficient('dz') @@ -1427,7 +1432,7 @@ class XCylinder(QuadricMixin, Surface): x0 = SurfaceCoefficient(0.) y0 = SurfaceCoefficient('y0') z0 = SurfaceCoefficient('z0') - r = SurfaceCoefficient('r') + r = SurfaceCoefficient('r', positive=True) dx = SurfaceCoefficient(1.) dy = SurfaceCoefficient(0.) dz = SurfaceCoefficient(0.) @@ -1525,7 +1530,7 @@ class YCylinder(QuadricMixin, Surface): x0 = SurfaceCoefficient('x0') y0 = SurfaceCoefficient(0.) z0 = SurfaceCoefficient('z0') - r = SurfaceCoefficient('r') + r = SurfaceCoefficient('r', positive=True) dx = SurfaceCoefficient(0.) dy = SurfaceCoefficient(1.) dz = SurfaceCoefficient(0.) @@ -1623,7 +1628,7 @@ class ZCylinder(QuadricMixin, Surface): x0 = SurfaceCoefficient('x0') y0 = SurfaceCoefficient('y0') z0 = SurfaceCoefficient(0.) - r = SurfaceCoefficient('r') + r = SurfaceCoefficient('r', positive=True) dx = SurfaceCoefficient(0.) dy = SurfaceCoefficient(0.) dz = SurfaceCoefficient(1.) @@ -1723,7 +1728,7 @@ class Sphere(QuadricMixin, Surface): x0 = SurfaceCoefficient('x0') y0 = SurfaceCoefficient('y0') z0 = SurfaceCoefficient('z0') - r = SurfaceCoefficient('r') + r = SurfaceCoefficient('r', positive=True) def _get_base_coeffs(self): x0, y0, z0, r = self.x0, self.y0, self.z0, self.r @@ -1849,7 +1854,7 @@ class Cone(QuadricMixin, Surface): x0 = SurfaceCoefficient('x0') y0 = SurfaceCoefficient('y0') z0 = SurfaceCoefficient('z0') - r2 = SurfaceCoefficient('r2') + r2 = SurfaceCoefficient('r2', positive=True) dx = SurfaceCoefficient('dx') dy = SurfaceCoefficient('dy') dz = SurfaceCoefficient('dz') @@ -1985,7 +1990,7 @@ class XCone(QuadricMixin, Surface): x0 = SurfaceCoefficient('x0') y0 = SurfaceCoefficient('y0') z0 = SurfaceCoefficient('z0') - r2 = SurfaceCoefficient('r2') + r2 = SurfaceCoefficient('r2', positive=True) dx = SurfaceCoefficient(1.) dy = SurfaceCoefficient(0.) dz = SurfaceCoefficient(0.) @@ -2087,7 +2092,7 @@ class YCone(QuadricMixin, Surface): x0 = SurfaceCoefficient('x0') y0 = SurfaceCoefficient('y0') z0 = SurfaceCoefficient('z0') - r2 = SurfaceCoefficient('r2') + r2 = SurfaceCoefficient('r2', positive=True) dx = SurfaceCoefficient(0.) dy = SurfaceCoefficient(1.) dz = SurfaceCoefficient(0.) @@ -2189,7 +2194,7 @@ class ZCone(QuadricMixin, Surface): x0 = SurfaceCoefficient('x0') y0 = SurfaceCoefficient('y0') z0 = SurfaceCoefficient('z0') - r2 = SurfaceCoefficient('r2') + r2 = SurfaceCoefficient('r2', positive=True) dx = SurfaceCoefficient(0.) dy = SurfaceCoefficient(0.) dz = SurfaceCoefficient(1.) @@ -2292,9 +2297,9 @@ class TorusMixin: x0 = SurfaceCoefficient('x0') y0 = SurfaceCoefficient('y0') z0 = SurfaceCoefficient('z0') - a = SurfaceCoefficient('a') - b = SurfaceCoefficient('b') - c = SurfaceCoefficient('c') + a = SurfaceCoefficient('a', positive=True) + b = SurfaceCoefficient('b', positive=True) + c = SurfaceCoefficient('c', positive=True) def translate(self, vector, inplace=False): surf = self if inplace else self.clone() diff --git a/tests/unit_tests/test_pin.py b/tests/unit_tests/test_pin.py index 5496a3b73..53665b1a6 100644 --- a/tests/unit_tests/test_pin.py +++ b/tests/unit_tests/test_pin.py @@ -46,11 +46,6 @@ def test_failure(pin_mats, good_radii): with pytest.raises(ValueError, match="length"): pin(good_surfaces[:len(pin_mats) - 2], pin_mats) - # Non-positive radii - rad = [openmc.ZCylinder(r=-0.1)] + good_surfaces[1:] - with pytest.raises(ValueError, match="index 0"): - pin(rad, pin_mats) - # Non-increasing radii surfs = tuple(reversed(good_surfaces)) with pytest.raises(ValueError, match="index 1"): diff --git a/tests/unit_tests/test_surface.py b/tests/unit_tests/test_surface.py index aaf591e05..f5c0b8f8b 100644 --- a/tests/unit_tests/test_surface.py +++ b/tests/unit_tests/test_surface.py @@ -195,6 +195,12 @@ def test_cylinder(): assert s.dy == -1 assert s.dz == 1 assert s.r == 2 + + # Check radius must be positive + with pytest.raises(ValueError): + openmc.Cylinder(x0=x0, y0=y0, z0=z0, dx=dx, dy=dy, dz=dz, r=0.0) + with pytest.raises(ValueError): + openmc.Cylinder(x0=x0, y0=y0, z0=z0, dx=dx, dy=dy, dz=dz, r=-1.0) # Check bounding box assert_infinite_bb(s) @@ -244,6 +250,12 @@ def test_xcylinder(): assert s.y0 == y assert s.z0 == z assert s.r == r + + # Check radius must be positive + with pytest.raises(ValueError): + openmc.XCylinder(y0=y, z0=z, r=0.0) + with pytest.raises(ValueError): + openmc.XCylinder(y0=y, z0=z, r=-1.0) # Check bounding box ll, ur = (+s).bounding_box @@ -290,6 +302,12 @@ def test_ycylinder(): assert s.x0 == x assert s.z0 == z assert s.r == r + + # Check radius must be positive + with pytest.raises(ValueError): + openmc.YCylinder(x0=x, z0=z, r=0.0) + with pytest.raises(ValueError): + openmc.YCylinder(x0=x, z0=z, r=-1.0) # Check bounding box ll, ur = (+s).bounding_box @@ -327,6 +345,12 @@ def test_zcylinder(): assert s.x0 == x assert s.y0 == y assert s.r == r + + # Check radius must be positive + with pytest.raises(ValueError): + openmc.ZCylinder(x0=x, y0=y, r=0.0) + with pytest.raises(ValueError): + openmc.ZCylinder(x0=x, y0=y, r=-1.0) # Check bounding box ll, ur = (+s).bounding_box @@ -365,6 +389,12 @@ def test_sphere(): assert s.y0 == y assert s.z0 == z assert s.r == r + + # Check radius must be positive + with pytest.raises(ValueError): + openmc.Sphere(x0=x, y0=y, z0=z, r=0.0) + with pytest.raises(ValueError): + openmc.Sphere(x0=x, y0=y, z0=z, r=-1.0) # Check bounding box ll, ur = (+s).bounding_box @@ -404,6 +434,12 @@ def cone_common(apex, r2, cls): assert s.y0 == y assert s.z0 == z assert s.r2 == r2 + + # Check radius must be positive + with pytest.raises(ValueError): + cls(x0=x, y0=y, z0=z, r2=0.0) + with pytest.raises(ValueError): + cls(x0=x, y0=y, z0=z, r2=-1.0) # Check bounding box assert_infinite_bb(s) @@ -442,6 +478,12 @@ def test_cone(): assert s.dy == -1 assert s.dz == 1 assert s.r2 == 4 + + # Check radius must be positive + with pytest.raises(ValueError): + openmc.Cone(x0=x0, y0=y0, z0=z0, dx=dx, dy=dy, dz=dz, r2=0.0) + with pytest.raises(ValueError): + openmc.Cone(x0=x0, y0=y0, z0=z0, dx=dx, dy=dy, dz=dz, r2=-1.0) # Check bounding box assert_infinite_bb(s) @@ -622,6 +664,13 @@ def torus_common(center, R, r1, r2, cls): assert s.a == R assert s.b == r1 assert s.c == r2 + + # Check radius must be positive + params = [(0.0, r1, r2), (R, 0.0, r2), (R, r1, 0.0), + (-1.0, r1, r2), (R, -1.0, r2), (R, r1, -1.0)] + for a,b,c in params: + with pytest.raises(ValueError): + cls(x0=x, y0=y, z0=z, a=a, b=b, c=c) # evaluate method assert s.evaluate((x, y, z)) > 0.0 From 417343c9203c9337547d1eeeefb8a9fd0ec536fd Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Thu, 19 Feb 2026 06:25:19 -0600 Subject: [PATCH 254/373] Implement S2 directional sampling in the random ray solver (#3811) --- include/openmc/constants.h | 2 +- include/openmc/random_ray/random_ray.h | 1 + openmc/settings.py | 8 +- src/random_ray/random_ray.cpp | 26 ++++++ src/random_ray/random_ray_simulation.cpp | 15 +++- src/settings.cpp | 2 + .../random_ray_s2/__init__.py | 0 .../random_ray_s2/inputs_true.dat | 69 ++++++++++++++++ .../random_ray_s2/results_true.dat | 21 +++++ tests/regression_tests/random_ray_s2/test.py | 82 +++++++++++++++++++ 10 files changed, 220 insertions(+), 6 deletions(-) create mode 100644 tests/regression_tests/random_ray_s2/__init__.py create mode 100644 tests/regression_tests/random_ray_s2/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_s2/results_true.dat create mode 100644 tests/regression_tests/random_ray_s2/test.py diff --git a/include/openmc/constants.h b/include/openmc/constants.h index 38238598e..e62b2941c 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -366,7 +366,7 @@ enum class SolverType { MONTE_CARLO, RANDOM_RAY }; enum class RandomRayVolumeEstimator { NAIVE, SIMULATION_AVERAGED, HYBRID }; enum class RandomRaySourceShape { FLAT, LINEAR, LINEAR_XY }; -enum class RandomRaySampleMethod { PRNG, HALTON }; +enum class RandomRaySampleMethod { PRNG, HALTON, S2 }; //============================================================================== // Geometry Constants diff --git a/include/openmc/random_ray/random_ray.h b/include/openmc/random_ray/random_ray.h index 7fd68b83e..b61d2d67a 100644 --- a/include/openmc/random_ray/random_ray.h +++ b/include/openmc/random_ray/random_ray.h @@ -41,6 +41,7 @@ public: uint64_t transport_history_based_single_ray(); SourceSite sample_prng(); SourceSite sample_halton(); + SourceSite sample_s2(); //---------------------------------------------------------------------------- // Static data members diff --git a/openmc/settings.py b/openmc/settings.py index 3cf662e31..2ad1d06e7 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -207,7 +207,11 @@ class Settings: default is 'False'. :sample_method: Sampling method for the ray starting location and direction of - travel. Options are `prng` (default) or 'halton`. + travel. Options are `prng` (default), `halton`, or `s2`. `s2` + modifies the `prng` sampling method such that rays are sampled + with directions (-1, 0, 0) or (1, 0, 0). This is used for verification + against analytic transport benchmarks which are often derivied with + a reduced angular domain. :source_region_meshes: List of tuples where each tuple contains a mesh and a list of domains. Each domain is an instance of openmc.Material, openmc.Cell, @@ -1351,7 +1355,7 @@ class Settings: 'openmc.Material, openmc.Cell, or openmc.Universe.') elif key == 'sample_method': cv.check_value('sample method', value, - ('prng', 'halton')) + ('prng', 'halton', 's2')) elif key == 'diagonal_stabilization_rho': cv.check_type('diagonal stabilization rho', value, Real) cv.check_greater_than('diagonal stabilization rho', diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 44e161a8e..821c5d1ba 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -792,6 +792,9 @@ void RandomRay::initialize_ray(uint64_t ray_id, FlatSourceDomain* domain) case RandomRaySampleMethod::HALTON: site = sample_halton(); break; + case RandomRaySampleMethod::S2: + site = sample_s2(); + break; default: fatal_error("Unknown sample method for random ray transport."); } @@ -874,4 +877,27 @@ SourceSite RandomRay::sample_halton() return site; } +SourceSite RandomRay::sample_s2() +{ + // set random number seed + int64_t particle_seed = + (simulation::current_batch - 1) * settings::n_particles + id(); + init_particle_seeds(particle_seed, seeds()); + stream() = STREAM_TRACKING; + + // Get spatial component of the ray_source_ + SpatialDistribution* space = + dynamic_cast(RandomRay::ray_source_.get())->space(); + + SourceSite site; + + // Sample spatial distribution + site.r = space->sample(current_seed()).first; + + // Sample either left or right for S2 (flashlight) transport. + site.u = {prn(current_seed()) < 0.5 ? -1 : 1, 0.0, 0.0}; + + return site; +} + } // namespace openmc diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index 5970dc65a..80cbfc3fe 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -576,9 +576,18 @@ void RandomRaySimulation::print_results_random_ray( fatal_error("Invalid random ray source shape"); } fmt::print(" Source Shape = {}\n", shape); - std::string sample_method = - (RandomRay::sample_method_ == RandomRaySampleMethod::PRNG) ? "PRNG" - : "Halton"; + std::string sample_method; + switch (RandomRay::sample_method_) { + case RandomRaySampleMethod::PRNG: + sample_method = "PRNG"; + break; + case RandomRaySampleMethod::HALTON: + sample_method = "Halton"; + break; + case RandomRaySampleMethod::S2: + sample_method = "PRNG S2"; + break; + } fmt::print(" Sample Method = {}\n", sample_method); if (domain_->is_transport_stabilization_needed_) { diff --git a/src/settings.cpp b/src/settings.cpp index 5b472468f..4b356d028 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -326,6 +326,8 @@ void get_run_parameters(pugi::xml_node node_base) RandomRay::sample_method_ = RandomRaySampleMethod::PRNG; } else if (temp_str == "halton") { RandomRay::sample_method_ = RandomRaySampleMethod::HALTON; + } else if (temp_str == "s2") { + RandomRay::sample_method_ = RandomRaySampleMethod::S2; } else { fatal_error("Unrecognized sample method: " + temp_str); } diff --git a/tests/regression_tests/random_ray_s2/__init__.py b/tests/regression_tests/random_ray_s2/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_s2/inputs_true.dat b/tests/regression_tests/random_ray_s2/inputs_true.dat new file mode 100644 index 000000000..aad8ea28b --- /dev/null +++ b/tests/regression_tests/random_ray_s2/inputs_true.dat @@ -0,0 +1,69 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + fixed source + 100 + 30 + 10 + + + 0.0 -5.0 -5.0 40.0 5.0 5.0 + + + 1000.0 1.0 + + + material + 1 + + + multi-group + + 100.0 + 400.0 + + + 0.0 -5.0 -5.0 40.0 5.0 5.0 + + + flat + s2 + + + + + + + + 10 1 1 + 0.0 -5.0 -5.0 + 40.0 5.0 5.0 + + + + + 1 + + + 1 + flux + tracklength + + + diff --git a/tests/regression_tests/random_ray_s2/results_true.dat b/tests/regression_tests/random_ray_s2/results_true.dat new file mode 100644 index 000000000..5fb6f7904 --- /dev/null +++ b/tests/regression_tests/random_ray_s2/results_true.dat @@ -0,0 +1,21 @@ +tally 1: +1.153280E+01 +6.650271E+00 +1.413926E+01 +9.995935E+00 +1.579543E+01 +1.247479E+01 +1.676986E+01 +1.406141E+01 +1.722054E+01 +1.482734E+01 +1.722054E+01 +1.482734E+01 +1.676986E+01 +1.406141E+01 +1.579543E+01 +1.247479E+01 +1.413926E+01 +9.995935E+00 +1.153280E+01 +6.650271E+00 diff --git a/tests/regression_tests/random_ray_s2/test.py b/tests/regression_tests/random_ray_s2/test.py new file mode 100644 index 000000000..712d9c124 --- /dev/null +++ b/tests/regression_tests/random_ray_s2/test.py @@ -0,0 +1,82 @@ +import os + +import openmc +import openmc.model +import numpy as np + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +def test_random_ray_s2(): + NUM_SOURCE_REGIONS = 10 + L = 40.0 + + # Make the simple MGXS library and material. + groups = openmc.mgxs.EnergyGroups(group_edges=[1e-5, 20.0e6]) + + domain_mat_data = openmc.XSdata('domain', groups) + domain_mat_data.order = 0 + domain_mat_data.set_total([0.1]) + domain_mat_data.set_absorption([0.1]) + domain_mat_data.set_scatter_matrix(np.rollaxis(np.array([[[0.0]]]), 0, 3)) + mg_cross_sections_file = openmc.MGXSLibrary(groups) + mg_cross_sections_file.add_xsdatas([domain_mat_data]) + mg_cross_sections_file.export_to_hdf5() + + domain_data = openmc.Macroscopic('domain') + domain_mat = openmc.Material(name='domain') + domain_mat.set_density('macro', 1.0) + domain_mat.add_macroscopic(domain_data) + + container = openmc.model.RectangularPrism(width=10.0, height=10.0, axis='x', + origin=(0.0, 0.0), boundary_type='reflective') + left = openmc.XPlane(x0 = 0.0, boundary_type='vacuum') + right = openmc.XPlane(x0 = L, boundary_type='vacuum') + cell = [openmc.Cell(region = +left & -right & -container, fill = domain_mat)] + + model = openmc.model.Model() + model.geometry = openmc.Geometry(root=openmc.Universe(cells=cell)) + model.materials = openmc.Materials([domain_mat]) + model.materials.cross_sections = './mgxs.h5' + + mesh = openmc.RegularMesh() + mesh.dimension = (NUM_SOURCE_REGIONS, 1, 1) + mesh.lower_left = (0.0, -5.0, -5.0) + mesh.upper_right = (L, 5.0, 5.0) + + tally = openmc.Tally(name="LR") + tally.filters = [openmc.MeshFilter(mesh)] + tally.scores = ['flux'] + tally.estimator = 'tracklength' + model.tallies.append(tally) + + uniform_dist = openmc.stats.Box((0.0, -5.0, -5.0), (L, 5.0, 5.0)) + model.settings.source = [ + openmc.IndependentSource(space=uniform_dist, + energy=openmc.stats.Discrete(x = 1e3, p = 1.0), + constraints={'domains' : [domain_mat]}) + ] + model.settings.energy_mode = "multi-group" + model.settings.batches = 30 + model.settings.inactive = 10 + model.settings.particles = 100 + model.settings.run_mode = 'fixed source' + model.settings.random_ray['distance_inactive'] = 100.0 + model.settings.random_ray['distance_active'] = 400.0 + model.settings.random_ray['ray_source'] = openmc.IndependentSource(space=uniform_dist) + model.settings.random_ray['source_shape'] = 'flat' + model.settings.random_ray['sample_method'] = 's2' + model.settings.random_ray['source_region_meshes'] = [(mesh, [model.geometry.root_universe])] + + model.export_to_model_xml() + + harness = MGXSTestHarness('statepoint.30.h5', model) + harness.main() From efefdb17b1a0d0856278e10761683cae8694bc35 Mon Sep 17 00:00:00 2001 From: Kevin Sawatzky <66632997+nuclearkevin@users.noreply.github.com> Date: Thu, 19 Feb 2026 11:03:19 -0600 Subject: [PATCH 255/373] Add more operator overloads in the new Tensor class (#3822) --- include/openmc/tensor.h | 25 +++++++++++++++++++++++++ tests/cpp_unit_tests/test_tensor.cpp | 23 ++++++++++++++++++++++- 2 files changed, 47 insertions(+), 1 deletion(-) diff --git a/include/openmc/tensor.h b/include/openmc/tensor.h index 9d428aaeb..9e443e72f 100644 --- a/include/openmc/tensor.h +++ b/include/openmc/tensor.h @@ -762,6 +762,24 @@ public: data_[i] += o.data_[i]; return *this; } + Tensor& operator-=(const Tensor& o) + { + for (size_t i = 0; i < data_.size(); ++i) + data_[i] -= o.data_[i]; + return *this; + } + Tensor& operator*=(const Tensor& o) + { + for (size_t i = 0; i < data_.size(); ++i) + data_[i] *= o.data_[i]; + return *this; + } + Tensor& operator/=(const Tensor& o) + { + for (size_t i = 0; i < data_.size(); ++i) + data_[i] /= o.data_[i]; + return *this; + } Tensor operator+(const Tensor& o) const { @@ -784,6 +802,13 @@ public: r.data_[i] = data_[i] / o.data_[i]; return r; } + Tensor operator*(const Tensor& o) const + { + Tensor r(shape_); + for (size_t i = 0; i < data_.size(); ++i) + r.data_[i] = data_[i] * o.data_[i]; + return r; + } Tensor operator+(T val) const { diff --git a/tests/cpp_unit_tests/test_tensor.cpp b/tests/cpp_unit_tests/test_tensor.cpp index 6eae1cea6..0936d866a 100644 --- a/tests/cpp_unit_tests/test_tensor.cpp +++ b/tests/cpp_unit_tests/test_tensor.cpp @@ -350,6 +350,9 @@ TEST_CASE("Tensor element-wise arithmetic") c = a / b; REQUIRE(c[0] == 0.25); + + c = a * b; + REQUIRE(c[0] == 4.0); } TEST_CASE("Tensor scalar arithmetic") @@ -378,7 +381,7 @@ TEST_CASE("Tensor scalar arithmetic") REQUIRE(b[0] == 11.0); } -TEST_CASE("Tensor compound addition with tensor") +TEST_CASE("Tensor compound arithmetic with tensor") { Tensor a({3}, 0.0); Tensor b({3}, 0.0); @@ -388,6 +391,24 @@ TEST_CASE("Tensor compound addition with tensor") REQUIRE(a[0] == 11.0); REQUIRE(a[1] == 22.0); REQUIRE(a[2] == 33.0); + + a = {1.0, 2.0, 3.0}; + b -= a; + REQUIRE(b[0] == 9.0); + REQUIRE(b[1] == 18.0); + REQUIRE(b[2] == 27.0); + + b = {10.0, 20.0, 30.0}; + a *= b; + REQUIRE(a[0] == 10.0); + REQUIRE(a[1] == 40.0); + REQUIRE(a[2] == 90.0); + + a = {1.0, 2.0, 3.0}; + b /= a; + REQUIRE(b[0] == 10.0); + REQUIRE(b[1] == 10.0); + REQUIRE(b[2] == 10.0); } TEST_CASE("Tensor comparison operators") From 53ce1910f9e72fed4d27ff47d50ced98827abc89 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Thu, 19 Feb 2026 12:25:31 -0600 Subject: [PATCH 256/373] Fix S2 Random Ray Casting Issue (#3825) --- src/random_ray/random_ray.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/random_ray/random_ray.cpp b/src/random_ray/random_ray.cpp index 821c5d1ba..dde5023e4 100644 --- a/src/random_ray/random_ray.cpp +++ b/src/random_ray/random_ray.cpp @@ -895,7 +895,7 @@ SourceSite RandomRay::sample_s2() site.r = space->sample(current_seed()).first; // Sample either left or right for S2 (flashlight) transport. - site.u = {prn(current_seed()) < 0.5 ? -1 : 1, 0.0, 0.0}; + site.u = {prn(current_seed()) < 0.5 ? -1.0 : 1.0, 0.0, 0.0}; return site; } From 153281a490a55a814a7fbaae573080d447bc618e Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Sat, 21 Feb 2026 16:00:22 +0100 Subject: [PATCH 257/373] Remove unused class Tabulated2D (#3818) --- openmc/data/endf.py | 21 --------------------- 1 file changed, 21 deletions(-) diff --git a/openmc/data/endf.py b/openmc/data/endf.py index 73ae210b6..e163ad4c2 100644 --- a/openmc/data/endf.py +++ b/openmc/data/endf.py @@ -225,24 +225,3 @@ class Evaluation: self.target['mass_number'], self.target['isomeric_state']) - -class Tabulated2D: - """Metadata for a two-dimensional function. - - This is a dummy class that is not really used other than to store the - interpolation information for a two-dimensional function. Once we refactor - to adopt GNDS-like data containers, this will probably be removed or - extended. - - Parameters - ---------- - breakpoints : Iterable of int - Breakpoints for interpolation regions - interpolation : Iterable of int - Interpolation scheme identification number, e.g., 3 means y is linear in - ln(x). - - """ - def __init__(self, breakpoints, interpolation): - self.breakpoints = breakpoints - self.interpolation = interpolation From 139907c955354e97f0a74f00e0a774ff52823818 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Sat, 21 Feb 2026 10:17:12 -0600 Subject: [PATCH 258/373] Implement tally filter for filtering by reaction (#3809) --- CMakeLists.txt | 1 + docs/source/pythonapi/base.rst | 1 + docs/source/pythonapi/capi.rst | 2 + docs/source/usersguide/tallies.rst | 221 ++++++++++-------- include/openmc/constants.h | 1 + include/openmc/endf.h | 7 + include/openmc/reaction.h | 16 +- include/openmc/tallies/filter.h | 1 + include/openmc/tallies/filter_reaction.h | 52 +++++ openmc/data/reaction.py | 12 + openmc/filter.py | 83 ++++++- openmc/lib/filter.py | 17 +- src/chain.cpp | 2 +- src/endf.cpp | 77 ++++++ src/reaction.cpp | 78 +++---- src/settings.cpp | 2 +- src/tallies/filter.cpp | 3 + src/tallies/filter_reaction.cpp | 79 +++++++ src/tallies/tally.cpp | 8 +- .../filter_reaction/__init__.py | 0 .../filter_reaction/inputs_true.dat | 27 +++ .../filter_reaction/results_true.dat | 13 ++ .../regression_tests/filter_reaction/test.py | 31 +++ tests/unit_tests/test_filter_reaction.py | 87 +++++++ 24 files changed, 661 insertions(+), 160 deletions(-) create mode 100644 include/openmc/tallies/filter_reaction.h create mode 100644 src/tallies/filter_reaction.cpp create mode 100644 tests/regression_tests/filter_reaction/__init__.py create mode 100644 tests/regression_tests/filter_reaction/inputs_true.dat create mode 100644 tests/regression_tests/filter_reaction/results_true.dat create mode 100644 tests/regression_tests/filter_reaction/test.py create mode 100644 tests/unit_tests/test_filter_reaction.py diff --git a/CMakeLists.txt b/CMakeLists.txt index 5d6dd2a0e..5e6a64761 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -412,6 +412,7 @@ list(APPEND libopenmc_SOURCES src/tallies/filter_particle.cpp src/tallies/filter_particle_production.cpp src/tallies/filter_polar.cpp + src/tallies/filter_reaction.cpp src/tallies/filter_sph_harm.cpp src/tallies/filter_sptl_legendre.cpp src/tallies/filter_surface.cpp diff --git a/docs/source/pythonapi/base.rst b/docs/source/pythonapi/base.rst index 7bd03f379..b3911c8b3 100644 --- a/docs/source/pythonapi/base.rst +++ b/docs/source/pythonapi/base.rst @@ -149,6 +149,7 @@ Constructing Tallies openmc.ZernikeRadialFilter openmc.ParentNuclideFilter openmc.ParticleFilter + openmc.ReactionFilter openmc.MeshMaterialVolumes openmc.Trigger openmc.TallyDerivative diff --git a/docs/source/pythonapi/capi.rst b/docs/source/pythonapi/capi.rst index 465df14d8..dab45481d 100644 --- a/docs/source/pythonapi/capi.rst +++ b/docs/source/pythonapi/capi.rst @@ -82,7 +82,9 @@ Classes Nuclide ParentNuclideFilter ParticleFilter + ParticleProductionFilter PolarFilter + ReactionFilter RectilinearMesh RegularMesh SpatialLegendreFilter diff --git a/docs/source/usersguide/tallies.rst b/docs/source/usersguide/tallies.rst index e3b4e508b..5b5630556 100644 --- a/docs/source/usersguide/tallies.rst +++ b/docs/source/usersguide/tallies.rst @@ -105,109 +105,124 @@ The following tables show all valid scores: .. table:: **Reaction scores: units are reactions per source particle.** - +----------------------+---------------------------------------------------+ - |Score | Description | - +======================+===================================================+ - |absorption |Total absorption rate. For incident neutrons, this | - | |accounts for all reactions that do not produce | - | |secondary neutrons as well as fission. For incident| - | |photons, this includes photoelectric and pair | - | |production. | - +----------------------+---------------------------------------------------+ - |elastic |Elastic scattering reaction rate. | - +----------------------+---------------------------------------------------+ - |fission |Total fission reaction rate. | - +----------------------+---------------------------------------------------+ - |scatter |Total scattering rate. | - +----------------------+---------------------------------------------------+ - |total |Total reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,2nd) |(n,2nd) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,2n) |(n,2n) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,3n) |(n,3n) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,na) |(n,n\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,n3a) |(n,n3\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,2na) |(n,2n\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,3na) |(n,3n\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,np) |(n,np) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,n2a) |(n,n2\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,2n2a) |(n,2n2\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,nd) |(n,nd) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,nt) |(n,nt) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,n3He) |(n,n\ :sup:`3`\ He) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,nd2a) |(n,nd2\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,nt2a) |(n,nt2\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,4n) |(n,4n) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,2np) |(n,2np) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,3np) |(n,3np) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,n2p) |(n,n2p) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,n*X*) |Level inelastic scattering reaction rate. The *X* | - | |indicates what which inelastic level, e.g., (n,n3) | - | |is third-level inelastic scattering. | - +----------------------+---------------------------------------------------+ - |(n,nc) |Continuum level inelastic scattering reaction rate.| - +----------------------+---------------------------------------------------+ - |(n,gamma) |Radiative capture reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,p) |(n,p) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,d) |(n,d) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,t) |(n,t) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,3He) |(n,\ :sup:`3`\ He) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,a) |(n,\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,2a) |(n,2\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,3a) |(n,3\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,2p) |(n,2p) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,pa) |(n,p\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,t2a) |(n,t2\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,d2a) |(n,d2\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,pd) |(n,pd) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,pt) |(n,pt) reaction rate. | - +----------------------+---------------------------------------------------+ - |(n,da) |(n,d\ :math:`\alpha`\ ) reaction rate. | - +----------------------+---------------------------------------------------+ - |coherent-scatter |Coherent (Rayleigh) scattering reaction rate. | - +----------------------+---------------------------------------------------+ - |incoherent-scatter |Incoherent (Compton) scattering reaction rate. | - +----------------------+---------------------------------------------------+ - |photoelectric |Photoelectric absorption reaction rate. | - +----------------------+---------------------------------------------------+ - |pair-production |Pair production reaction rate. | - +----------------------+---------------------------------------------------+ - |*Arbitrary integer* |An arbitrary integer is interpreted to mean the | - | |reaction rate for a reaction with a given ENDF MT | - | |number. | - +----------------------+---------------------------------------------------+ + +------------------------+-------------------------------------------------+ + |Score |Description | + +========================+=================================================+ + |absorption |Total absorption rate. For incident neutrons, | + | |this accounts for all reactions that do not | + | |produce secondary neutrons as well as fission. | + | |For incident photons, this includes | + | |photoelectric and pair production. | + +------------------------+-------------------------------------------------+ + |elastic |Elastic scattering reaction rate. | + +------------------------+-------------------------------------------------+ + |fission |Total fission reaction rate. | + +------------------------+-------------------------------------------------+ + |scatter |Total scattering rate. | + +------------------------+-------------------------------------------------+ + |total |Total reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,2nd) |(n,2nd) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,2n) |(n,2n) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,3n) |(n,3n) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,na) |(n,n\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,n3a) |(n,n3\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,2na) |(n,2n\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,3na) |(n,3n\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,np) |(n,np) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,n2a) |(n,n2\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,2n2a) |(n,2n2\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,nd) |(n,nd) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,nt) |(n,nt) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,n3He) |(n,n\ :sup:`3`\ He) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,nd2a) |(n,nd2\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,nt2a) |(n,nt2\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,4n) |(n,4n) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,2np) |(n,2np) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,3np) |(n,3np) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,n2p) |(n,n2p) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,npa) |(n,np\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,n*X*) |Level inelastic scattering reaction rate. The | + | |*X* indicates which inelastic level, e.g., | + | |(n,n3) is third-level inelastic scattering. | + +------------------------+-------------------------------------------------+ + |(n,nc) |Continuum level inelastic scattering | + | |reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,gamma) |Radiative capture reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,p) |(n,p) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,d) |(n,d) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,t) |(n,t) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,3He) |(n,\ :sup:`3`\ He) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,a) |(n,\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,2a) |(n,2\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,3a) |(n,3\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,2p) |(n,2p) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,pa) |(n,p\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,t2a) |(n,t2\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,d2a) |(n,d2\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,pd) |(n,pd) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,pt) |(n,pt) reaction rate. | + +------------------------+-------------------------------------------------+ + |(n,da) |(n,d\ :math:`\alpha`\ ) reaction rate. | + +------------------------+-------------------------------------------------+ + |photon-total |Total photo-atomic reaction rate. | + +------------------------+-------------------------------------------------+ + |coherent-scatter |Coherent (Rayleigh) scattering reaction rate. | + +------------------------+-------------------------------------------------+ + |incoherent-scatter |Incoherent (Compton) scattering reaction rate. | + +------------------------+-------------------------------------------------+ + |photoelectric |Photoelectric absorption reaction rate. | + +------------------------+-------------------------------------------------+ + |photoelectric-*S* |Subshell photoelectric absorption rate for the | + | |*S* shell. For example, "photoelectric-N3" is the| + | |rate for the N3 subshell. | + +------------------------+-------------------------------------------------+ + |pair-production |Pair production reaction rate (total). | + +------------------------+-------------------------------------------------+ + |pair-production-electron|Pair production reaction rate in the electron | + | |field. | + +------------------------+-------------------------------------------------+ + |pair-production-nuclear |Pair production reaction rate in the nuclear | + | |field. | + +------------------------+-------------------------------------------------+ + |*Arbitrary integer* |An arbitrary integer is interpreted to mean the | + | |reaction rate for a reaction with a given ENDF | + | |MT number. | + +------------------------+-------------------------------------------------+ .. table:: **Particle production scores: units are particles produced per source particles.** diff --git a/include/openmc/constants.h b/include/openmc/constants.h index e62b2941c..0b425a673 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -227,6 +227,7 @@ enum ReactionType { N_XA = 207, HEATING = 301, DAMAGE_ENERGY = 444, + PHOTON_TOTAL = 501, COHERENT = 502, INCOHERENT = 504, PAIR_PROD_ELEC = 515, diff --git a/include/openmc/endf.h b/include/openmc/endf.h index 4a737eb88..34fee9758 100644 --- a/include/openmc/endf.h +++ b/include/openmc/endf.h @@ -33,6 +33,13 @@ bool is_disappearance(int MT); //! \return Whether corresponding reaction is an inelastic scattering reaction bool is_inelastic_scatter(int MT); +//! Determine whether an MT number matches a target MT, considering that the +//! target may be a summation reaction. +//! \param[in] event_mt MT number of the actual event +//! \param[in] target_mt MT number to check against +//! \return Whether event_mt is a component of target_mt (or equal to it) +bool mt_matches(int event_mt, int target_mt); + //============================================================================== //! Abstract one-dimensional function //============================================================================== diff --git a/include/openmc/reaction.h b/include/openmc/reaction.h index 3314d1866..e95db1665 100644 --- a/include/openmc/reaction.h +++ b/include/openmc/reaction.h @@ -76,11 +76,21 @@ public: //! \return Name of the corresponding reaction std::string reaction_name(int mt); -//! Return reaction type (MT value) given a reaction name +//! Return MT value for given a reaction name (including special tally MT +//! values) // //! \param[in] name Reaction name -//! \return Corresponding reaction type (MT value) -int reaction_type(std::string name); +//! \return Corresponding MT number or special tally score +int reaction_tally_mt(std::string name); + +//! Return ENDF MT number given a reaction name +// +//! Unlike reaction_tally_mt(), this function always returns a positive ENDF MT +//! number and never a special negative tally score. +//! +//! \param[in] name Reaction name +//! \return Corresponding ENDF MT number +int reaction_mt(const std::string& name); } // namespace openmc diff --git a/include/openmc/tallies/filter.h b/include/openmc/tallies/filter.h index 0fef97e50..77b0d9f42 100644 --- a/include/openmc/tallies/filter.h +++ b/include/openmc/tallies/filter.h @@ -41,6 +41,7 @@ enum class FilterType { PARTICLE, PARTICLE_PRODUCTION, POLAR, + REACTION, SPHERICAL_HARMONICS, SPATIAL_LEGENDRE, SURFACE, diff --git a/include/openmc/tallies/filter_reaction.h b/include/openmc/tallies/filter_reaction.h new file mode 100644 index 000000000..015729eef --- /dev/null +++ b/include/openmc/tallies/filter_reaction.h @@ -0,0 +1,52 @@ +#ifndef OPENMC_TALLIES_FILTER_REACTION_H +#define OPENMC_TALLIES_FILTER_REACTION_H + +#include "openmc/span.h" +#include "openmc/tallies/filter.h" +#include "openmc/vector.h" + +namespace openmc { + +//============================================================================== +//! Bins tally events based on the reaction type (MT number). +//============================================================================== + +class ReactionFilter : public Filter { +public: + //---------------------------------------------------------------------------- + // Constructors, destructors + + ~ReactionFilter() = default; + + //---------------------------------------------------------------------------- + // Methods + + std::string type_str() const override { return "reaction"; } + FilterType type() const override { return FilterType::REACTION; } + + void from_xml(pugi::xml_node node) override; + + void get_all_bins(const Particle& p, TallyEstimator estimator, + FilterMatch& match) const override; + + void to_statepoint(hid_t filter_group) const override; + + std::string text_label(int bin) const override; + + //---------------------------------------------------------------------------- + // Accessors + + const vector& bins() const { return bins_; } + void set_bins(span bins); + +protected: + //---------------------------------------------------------------------------- + // Data members + + //! MT numbers to match + vector bins_; +}; + +} // namespace openmc + +#endif // OPENMC_TALLIES_FILTER_REACTION_H diff --git a/openmc/data/reaction.py b/openmc/data/reaction.py index 65b59582c..ab1285b72 100644 --- a/openmc/data/reaction.py +++ b/openmc/data/reaction.py @@ -21,6 +21,7 @@ from .function import Tabulated1D, Polynomial from .kalbach_mann import KalbachMann from .laboratory import LaboratoryAngleEnergy from .nbody import NBodyPhaseSpace +from .photon import _SUBSHELLS from .product import Product from .uncorrelated import UncorrelatedAngleEnergy @@ -54,6 +55,10 @@ REACTION_NAME = {1: '(n,total)', 2: '(n,elastic)', 3: "(n,nonelastic)", 198: '(n,n3p)', 199: '(n,3n2pa)', 200: '(n,5n2p)', 203: '(n,Xp)', 204: '(n,Xd)', 205: '(n,Xt)', 206: '(n,X3He)', 207: '(n,Xa)', 301: 'heating', 444: 'damage-energy', + 501: 'photon-total', 502: 'coherent-scatter', + 504: 'incoherent-scatter', 515: 'pair-production-electron', + 516: 'pair-production', 517: 'pair-production-nuclear', + 522: 'photoelectric', 649: '(n,pc)', 699: '(n,dc)', 749: '(n,tc)', 799: '(n,3Hec)', 849: '(n,ac)', 891: '(n,2nc)', 901: 'heating-local'} REACTION_NAME.update({i: f'(n,n{i - 50})' for i in range(51, 91)}) @@ -63,9 +68,16 @@ REACTION_NAME.update({i: f'(n,t{i - 700})' for i in range(700, 749)}) REACTION_NAME.update({i: f'(n,3He{i - 750})' for i in range(750, 799)}) REACTION_NAME.update({i: f'(n,a{i - 800})' for i in range(800, 849)}) REACTION_NAME.update({i: f'(n,2n{i - 875})' for i in range(875, 891)}) +REACTION_NAME.update( + {534 + i: f'photoelectric-{shell}' for i, shell in enumerate(_SUBSHELLS[1:])} +) REACTION_MT = {name: mt for mt, name in REACTION_NAME.items()} +REACTION_MT['total'] = 1 +REACTION_MT['elastic'] = 2 REACTION_MT['fission'] = 18 +REACTION_MT['absorption'] = 27 +REACTION_MT['capture'] = 102 FISSION_MTS = (18, 19, 20, 21, 38) diff --git a/openmc/filter.py b/openmc/filter.py index 9a2836e57..8fa2e7e62 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -13,6 +13,7 @@ import pandas as pd import openmc import openmc.checkvalue as cv from .cell import Cell +from .data.reaction import REACTION_NAME, REACTION_MT from .material import Material from .mixin import IDManagerMixin from .surface import Surface @@ -22,11 +23,11 @@ from ._xml import get_elem_list, get_text _FILTER_TYPES = ( 'universe', 'material', 'cell', 'cellborn', 'surface', 'mesh', 'energy', - 'energyout', 'mu', 'musurface', 'polar', 'azimuthal', 'distribcell', 'delayedgroup', - 'energyfunction', 'cellfrom', 'materialfrom', 'legendre', 'spatiallegendre', - 'sphericalharmonics', 'zernike', 'zernikeradial', 'particle', + 'energyout', 'mu', 'musurface', 'polar', 'azimuthal', 'distribcell', + 'delayedgroup', 'energyfunction', 'cellfrom', 'materialfrom', 'legendre', + 'spatiallegendre', 'sphericalharmonics', 'zernike', 'zernikeradial', 'particle', 'particleproduction', 'cellinstance', 'collision', 'time', 'parentnuclide', - 'weight', 'meshborn', 'meshsurface', 'meshmaterial', + 'weight', 'meshborn', 'meshsurface', 'meshmaterial', 'reaction', ) _CURRENT_NAMES = ( @@ -1415,6 +1416,80 @@ class CollisionFilter(Filter): cv.check_greater_than('filter value', x, 0, equality=True) +class ReactionFilter(Filter): + """Bins tally events based on the reaction type (MT number). + + .. versionadded:: 0.15.4 + + Parameters + ---------- + bins : str, int, or iterable thereof + The reaction types to tally. Can be reaction name strings + (e.g., ``'(n,elastic)'``, ``'(n,gamma)'``) or integer MT numbers + (e.g., 2, 102). Integer MT values are automatically converted to their + canonical string representation. + filter_id : int + Unique identifier for the filter + + Attributes + ---------- + bins : numpy.ndarray of str + Reaction name strings + id : int + Unique identifier for the filter + num_bins : int + The number of filter bins + + """ + + def __init__(self, bins, filter_id=None): + self.bins = bins + self.id = filter_id + + @Filter.bins.setter + def bins(self, bins): + if isinstance(bins, (str, Integral)): + bins = [bins] + elif not isinstance(bins, list): + bins = list(bins) + normalized = [] + for b in bins: + if isinstance(b, Integral): + if int(b) not in REACTION_NAME: + raise ValueError(f"No known reaction for MT={b}") + normalized.append(REACTION_NAME[int(b)]) + elif isinstance(b, str): + if b == 'total': + warnings.warn( + "The reaction name 'total' is ambiguous. Use " + "'(n,total)' for neutron total cross section or " + "'photon-total' for photon total. Interpreting as" + "'(n,total)'.") + if b not in REACTION_MT: + raise ValueError(f"Unknown reaction name '{b}'") + normalized.append(REACTION_NAME[REACTION_MT[b]]) + else: + raise TypeError(f"Expected str or int for reaction filter " + f"bin, got {type(b)}") + self._bins = np.array(normalized, dtype=str) + + @classmethod + def from_hdf5(cls, group, **kwargs): + if group['type'][()].decode() != cls.short_name.lower(): + raise ValueError("Expected HDF5 data for filter type '" + + cls.short_name.lower() + "' but got '" + + group['type'][()].decode() + "' instead") + bins = [b.decode() for b in group['bins'][()]] + filter_id = int(group.name.split('/')[-1].lstrip('filter ')) + return cls(bins, filter_id=filter_id) + + @classmethod + def from_xml_element(cls, elem, **kwargs): + filter_id = int(get_text(elem, "id")) + bins = get_elem_list(elem, "bins", str) or [] + return cls(bins, filter_id=filter_id) + + class RealFilter(Filter): """Tally modifier that describes phase-space and other characteristics diff --git a/openmc/lib/filter.py b/openmc/lib/filter.py index dc81c3487..574a37443 100644 --- a/openmc/lib/filter.py +++ b/openmc/lib/filter.py @@ -22,9 +22,10 @@ __all__ = [ 'EnergyFilter', 'EnergyoutFilter', 'EnergyFunctionFilter', 'LegendreFilter', 'MaterialFilter', 'MaterialFromFilter', 'MeshFilter', 'MeshBornFilter', 'MeshMaterialFilter', 'MeshSurfaceFilter', 'MuFilter', 'MuSurfaceFilter', - 'ParentNuclideFilter', 'ParticleFilter', 'PolarFilter', 'SphericalHarmonicsFilter', - 'SpatialLegendreFilter', 'SurfaceFilter', 'TimeFilter', 'UniverseFilter', - 'WeightFilter', 'ZernikeFilter', 'ZernikeRadialFilter', 'filters' + 'ParentNuclideFilter', 'ParticleFilter', 'ParticleProductionFilter', 'PolarFilter', + 'ReactionFilter', 'SphericalHarmonicsFilter', 'SpatialLegendreFilter', + 'SurfaceFilter', 'TimeFilter', 'UniverseFilter', 'WeightFilter', 'ZernikeFilter', + 'ZernikeRadialFilter', 'filters' ] # Tally functions @@ -607,10 +608,18 @@ class ParticleFilter(Filter): return [ParticleType(i) for i in particle_i] +class ParticleProductionFilter(Filter): + filter_type = 'particleproduction' + + class PolarFilter(Filter): filter_type = 'polar' +class ReactionFilter(Filter): + filter_type = 'reaction' + + class SphericalHarmonicsFilter(Filter): filter_type = 'sphericalharmonics' @@ -711,7 +720,9 @@ _FILTER_TYPE_MAP = { 'musurface': MuSurfaceFilter, 'parentnuclide': ParentNuclideFilter, 'particle': ParticleFilter, + 'particleproduction': ParticleProductionFilter, 'polar': PolarFilter, + 'reaction': ReactionFilter, 'sphericalharmonics': SphericalHarmonicsFilter, 'spatiallegendre': SpatialLegendreFilter, 'surface': SurfaceFilter, diff --git a/src/chain.cpp b/src/chain.cpp index a60ef12cd..4214bc473 100644 --- a/src/chain.cpp +++ b/src/chain.cpp @@ -42,7 +42,7 @@ ChainNuclide::ChainNuclide(pugi::xml_node node) branching_ratio = std::stod(get_node_value(reaction_node, "branching_ratio")); } - int mt = reaction_type(rx_name); + int mt = reaction_mt(rx_name); reaction_products_[mt].push_back({rx_target, branching_ratio}); } diff --git a/src/endf.cpp b/src/endf.cpp index b298ebe01..8a9c5e48a 100644 --- a/src/endf.cpp +++ b/src/endf.cpp @@ -87,6 +87,83 @@ bool is_inelastic_scatter(int mt) } } +bool mt_matches(int event_mt, int target_mt) +{ + // Direct match + if (event_mt == target_mt) + return true; + + // Check if event_mt is a component of target_mt summation reaction + switch (target_mt) { + case TOTAL_XS: + return event_mt == ELASTIC || mt_matches(event_mt, N_NONELASTIC); + + case N_NONELASTIC: { + static constexpr int components[] = {4, 5, 11, 16, 17, 22, 23, 24, 25, 27, + 28, 29, 30, 32, 33, 34, 35, 36, 37, 41, 42, 44, 45, 152, 153, 154, 156, + 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, + 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 183, 184, 185, 186, 187, + 188, 189, 190, 194, 195, 196, 198, 199, 200}; + for (int mt : components) { + if (mt_matches(event_mt, mt)) + return true; + } + return false; + } + + case N_LEVEL: + // Inelastic scattering levels + return event_mt >= 50 && event_mt <= N_NC; + + case N_2N: + // (n,2n) to excited states + return event_mt >= N_2N0 && event_mt <= N_2NC; + + case N_FISSION: + return is_fission(event_mt); + + case 27: + return is_fission(event_mt) || is_disappearance(event_mt); + + case N_DISAPPEAR: { + return is_disappearance(event_mt); + } + + case N_P: + // (n,p) to excited states + return event_mt >= N_P0 && event_mt <= N_PC; + + case N_D: + // (n,d) to excited states + return event_mt >= N_D0 && event_mt <= N_DC; + + case N_T: + // (n,t) to excited states + return event_mt >= N_T0 && event_mt <= N_TC; + + case N_3HE: + // (n,3He) to excited states + return event_mt >= N_3HE0 && event_mt <= N_3HEC; + + case N_A: + // (n,alpha) to excited states + return event_mt >= N_A0 && event_mt <= N_AC; + + case 501: + return event_mt == 502 || event_mt == 504 || mt_matches(event_mt, 516) || + mt_matches(event_mt, 522); + + case PAIR_PROD: + return event_mt == PAIR_PROD_ELEC || event_mt == PAIR_PROD_NUC; + + case PHOTOELECTRIC: + return event_mt >= 534 && event_mt < 573; + + default: + return false; + } +} + unique_ptr read_function(hid_t group, const char* name) { hid_t obj_id = open_object(group, name); diff --git a/src/reaction.cpp b/src/reaction.cpp index 9ac5a1f52..c02e0cc40 100644 --- a/src/reaction.cpp +++ b/src/reaction.cpp @@ -309,6 +309,7 @@ std::unordered_map REACTION_NAME_MAP { {N_XA, "(n,Xa)"}, {HEATING, "heating"}, {DAMAGE_ENERGY, "damage-energy"}, + {PHOTON_TOTAL, "photon-total"}, {COHERENT, "coherent-scatter"}, {INCOHERENT, "incoherent-scatter"}, {PAIR_PROD_ELEC, "pair-production-electron"}, @@ -346,13 +347,24 @@ void initialize_maps() // Create photoelectric subshells for (int mt = 534; mt <= 572; ++mt) { REACTION_NAME_MAP[mt] = - fmt::format("photoelectric, {} subshell", SUBSHELLS[mt - 534]); + fmt::format("photoelectric-{}", SUBSHELLS[mt - 534]); } // Invert name map to create type map for (const auto& kv : REACTION_NAME_MAP) { REACTION_TYPE_MAP[kv.second] = kv.first; } + + // Alternate names + REACTION_TYPE_MAP["elastic"] = ELASTIC; + REACTION_TYPE_MAP["n2n"] = N_2N; + REACTION_TYPE_MAP["n3n"] = N_3N; + REACTION_TYPE_MAP["n4n"] = N_4N; + REACTION_TYPE_MAP["H1-production"] = N_XP; + REACTION_TYPE_MAP["H2-production"] = N_XD; + REACTION_TYPE_MAP["H3-production"] = N_XT; + REACTION_TYPE_MAP["He3-production"] = N_X3HE; + REACTION_TYPE_MAP["He4-production"] = N_XA; } std::string reaction_name(int mt) @@ -370,62 +382,42 @@ std::string reaction_name(int mt) } } -int reaction_type(std::string name) +int reaction_tally_mt(std::string name) { - // Initialize remainder of name map and all of type map + // All "total" scores should map to the special SCORE_TOTAL + if (name == "total" || name == "(n,total)" || name == "photon-total") + return SCORE_TOTAL; + + // All fission scores should map to the special SCORE_FISSION + if (name == "fission" || name == "(n,fission)") + return SCORE_FISSION; + + // Delegate everything else to reaction_mt() + return reaction_mt(name); +} + +int reaction_mt(const std::string& name) +{ + // Initialize maps if needed if (REACTION_TYPE_MAP.empty()) initialize_maps(); - // (n,total) exists in REACTION_TYPE_MAP for MT=1, but we need this to return - // the special SCORE_TOTAL score - if (name == "(n,total)") - return SCORE_TOTAL; - - // Check if type map has an entry for this reaction name + // Look up directly in type map (no score indirection) auto it = REACTION_TYPE_MAP.find(name); if (it != REACTION_TYPE_MAP.end()) { - return it->second; + int mt = it->second; + return mt; } - // Alternate names for several reactions - if (name == "elastic") { - return ELASTIC; - } else if (name == "n2n") { - return N_2N; - } else if (name == "n3n") { - return N_3N; - } else if (name == "n4n") { - return N_4N; - } else if (name == "H1-production") { - return N_XP; - } else if (name == "H2-production") { - return N_XD; - } else if (name == "H3-production") { - return N_XT; - } else if (name == "He3-production") { - return N_X3HE; - } else if (name == "He4-production") { - return N_XA; - } - - // Assume the given string is a reaction MT number. Make sure it's a natural - // number then return. + // Assume the given string is an MT number int MT = 0; try { MT = std::stoi(name); } catch (const std::invalid_argument& ex) { - throw std::invalid_argument( - "Invalid tally score \"" + name + - "\". See the docs " - "for details: " - "https://docs.openmc.org/en/stable/usersguide/tallies.html#scores"); + throw std::invalid_argument("Unknown reaction name \"" + name + "\"."); } if (MT < 1) - throw std::invalid_argument( - "Invalid tally score \"" + name + - "\". See the docs " - "for details: " - "https://docs.openmc.org/en/stable/usersguide/tallies.html#scores"); + throw std::invalid_argument("Unknown reaction name \"" + name + "\"."); return MT; } diff --git a/src/settings.cpp b/src/settings.cpp index 4b356d028..b6a9ab953 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -964,7 +964,7 @@ void read_settings_xml(pugi::xml_node root) if (check_for_node(node_ct, "reactions")) { auto temp = get_node_array(node_ct, "reactions"); for (const auto& b : temp) { - int reaction_int = reaction_type(b); + int reaction_int = reaction_mt(b); if (reaction_int > 0) { collision_track_config.mt_numbers.insert(reaction_int); } diff --git a/src/tallies/filter.cpp b/src/tallies/filter.cpp index b0e9624c9..badb91077 100644 --- a/src/tallies/filter.cpp +++ b/src/tallies/filter.cpp @@ -33,6 +33,7 @@ #include "openmc/tallies/filter_particle.h" #include "openmc/tallies/filter_particle_production.h" #include "openmc/tallies/filter_polar.h" +#include "openmc/tallies/filter_reaction.h" #include "openmc/tallies/filter_sph_harm.h" #include "openmc/tallies/filter_sptl_legendre.h" #include "openmc/tallies/filter_surface.h" @@ -151,6 +152,8 @@ Filter* Filter::create(const std::string& type, int32_t id) return Filter::create(id); } else if (type == "polar") { return Filter::create(id); + } else if (type == "reaction") { + return Filter::create(id); } else if (type == "surface") { return Filter::create(id); } else if (type == "spatiallegendre") { diff --git a/src/tallies/filter_reaction.cpp b/src/tallies/filter_reaction.cpp new file mode 100644 index 000000000..8ee9f3ce8 --- /dev/null +++ b/src/tallies/filter_reaction.cpp @@ -0,0 +1,79 @@ +#include "openmc/tallies/filter_reaction.h" + +#include + +#include "openmc/capi.h" +#include "openmc/endf.h" +#include "openmc/error.h" +#include "openmc/reaction.h" +#include "openmc/xml_interface.h" + +namespace openmc { + +//============================================================================== +// ReactionFilter implementation +//============================================================================== + +void ReactionFilter::from_xml(pugi::xml_node node) +{ + // Read bins as reaction name strings + auto bins_str = get_node_array(node, "bins"); + + // Convert reaction names to MT numbers + vector bins_mt; + bins_mt.reserve(bins_str.size()); + for (const auto& name : bins_str) { + bins_mt.push_back(reaction_mt(name)); + } + + this->set_bins(bins_mt); +} + +void ReactionFilter::set_bins(span bins) +{ + // Clear existing bins + bins_.clear(); + bins_.reserve(bins.size()); + + // Copy bins and build lookup map + for (int64_t i = 0; i < bins.size(); ++i) { + bins_.push_back(bins[i]); + } + + n_bins_ = bins_.size(); +} + +void ReactionFilter::get_all_bins( + const Particle& p, TallyEstimator estimator, FilterMatch& match) const +{ + // Get the event MT number from the particle + int event_mt = p.event_mt(); + + // Check each bin, considering summation rules + for (int64_t i = 0; i < bins_.size(); ++i) { + if (mt_matches(event_mt, bins_[i])) { + match.bins_.push_back(i); + match.weights_.push_back(1.0); + } + } +} + +void ReactionFilter::to_statepoint(hid_t filter_group) const +{ + Filter::to_statepoint(filter_group); + + // Write bins as reaction name strings for human readability + vector names; + names.reserve(bins_.size()); + for (auto mt : bins_) { + names.push_back(reaction_name(mt)); + } + write_dataset(filter_group, "bins", names); +} + +std::string ReactionFilter::text_label(int bin) const +{ + return reaction_name(bins_[bin]); +} + +} // namespace openmc diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 296c3fb50..32566721f 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -171,6 +171,10 @@ Tally::Tally(pugi::xml_node node) estimator_ = TallyEstimator::COLLISION; } else if (filt_type == FilterType::PARTICLE_PRODUCTION) { estimator_ = TallyEstimator::ANALOG; + } else if (filt_type == FilterType::REACTION) { + if (estimator_ == TallyEstimator::TRACKLENGTH) { + estimator_ = TallyEstimator::COLLISION; + } } } @@ -569,7 +573,7 @@ void Tally::set_scores(const vector& scores) } // Determine integer code for score - int score = reaction_type(score_str); + int score = reaction_tally_mt(score_str); switch (score) { case SCORE_FLUX: @@ -785,7 +789,7 @@ void Tally::init_triggers(pugi::xml_node node) } else { int i_score = 0; for (; i_score < this->scores_.size(); ++i_score) { - if (this->scores_[i_score] == reaction_type(score_str)) + if (this->scores_[i_score] == reaction_tally_mt(score_str)) break; } if (i_score == this->scores_.size()) { diff --git a/tests/regression_tests/filter_reaction/__init__.py b/tests/regression_tests/filter_reaction/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/filter_reaction/inputs_true.dat b/tests/regression_tests/filter_reaction/inputs_true.dat new file mode 100644 index 000000000..3ab9ab3fb --- /dev/null +++ b/tests/regression_tests/filter_reaction/inputs_true.dat @@ -0,0 +1,27 @@ + + + + + + + + + + + + + + eigenvalue + 1000 + 5 + + + + (n,elastic) (n,2n) (n,fission) (n,gamma) (n,total) + + + 1 + flux + + + diff --git a/tests/regression_tests/filter_reaction/results_true.dat b/tests/regression_tests/filter_reaction/results_true.dat new file mode 100644 index 000000000..61ec1c65f --- /dev/null +++ b/tests/regression_tests/filter_reaction/results_true.dat @@ -0,0 +1,13 @@ +k-combined: +2.265297E+00 7.172807E-03 +tally 1: +8.364316E+01 +1.400120E+03 +1.412312E-01 +4.277446E-03 +5.471503E+00 +7.015849E+00 +0.000000E+00 +0.000000E+00 +1.349840E+02 +3.644648E+03 diff --git a/tests/regression_tests/filter_reaction/test.py b/tests/regression_tests/filter_reaction/test.py new file mode 100644 index 000000000..3c60fd517 --- /dev/null +++ b/tests/regression_tests/filter_reaction/test.py @@ -0,0 +1,31 @@ +import openmc + +from tests.testing_harness import PyAPITestHarness + + +def test_filter_reaction(): + model = openmc.Model() + + m = openmc.Material() + m.set_density('g/cm3', 10.0) + m.add_nuclide('U235', 1.0) + model.materials.append(m) + + s = openmc.Sphere(r=100.0, boundary_type='vacuum') + c = openmc.Cell(fill=m, region=-s) + model.geometry = openmc.Geometry([c]) + + # Create a tally with reaction filter + tally = openmc.Tally() + tally.filters = [openmc.ReactionFilter( + ['(n,elastic)', '(n,2n)', '(n,fission)', '(n,gamma)', 'total'] + )] + tally.scores = ['flux'] + model.tallies = openmc.Tallies([tally]) + + # Reduce particles for faster testing + model.settings.particles = 1000 + model.settings.batches = 5 + + harness = PyAPITestHarness('statepoint.5.h5', model) + harness.main() diff --git a/tests/unit_tests/test_filter_reaction.py b/tests/unit_tests/test_filter_reaction.py new file mode 100644 index 000000000..df8fc9d7b --- /dev/null +++ b/tests/unit_tests/test_filter_reaction.py @@ -0,0 +1,87 @@ +import pytest +import openmc + + +def test_reaction_filter_construction_with_strings(): + f = openmc.ReactionFilter(['(n,elastic)', '(n,gamma)']) + assert len(f.bins) == 2 + assert f.bins[0] == '(n,elastic)' + assert f.bins[1] == '(n,gamma)' + + +def test_reaction_filter_construction_with_mt(): + f = openmc.ReactionFilter([2, 102]) + assert len(f.bins) == 2 + assert f.bins[0] == '(n,elastic)' + assert f.bins[1] == '(n,gamma)' + + +def test_reaction_filter_mixed(): + f = openmc.ReactionFilter([2, '(n,gamma)']) + assert f.bins[0] == '(n,elastic)' + assert f.bins[1] == '(n,gamma)' + + +def test_reaction_filter_single_bin_string(): + f = openmc.ReactionFilter('(n,elastic)') + assert len(f.bins) == 1 + assert f.bins[0] == '(n,elastic)' + + +def test_reaction_filter_single_bin_mt(): + f = openmc.ReactionFilter(2) + assert len(f.bins) == 1 + assert f.bins[0] == '(n,elastic)' + + +def test_reaction_filter_single_bin_naming(): + f = openmc.ReactionFilter('total') + assert len(f.bins) == 1 + assert f.bins[0] == '(n,total)' + + +def test_reaction_filter_invalid_mt(): + with pytest.raises(ValueError, match="No known reaction"): + openmc.ReactionFilter([999999]) + + +def test_reaction_filter_invalid_string(): + with pytest.raises(ValueError, match="Unknown reaction name"): + openmc.ReactionFilter(['not-a-reaction']) + + +def test_reaction_filter_invalid_type(): + with pytest.raises(TypeError, match="Expected str or int"): + openmc.ReactionFilter([3.14]) + + +def test_reaction_filter_xml_roundtrip(): + f = openmc.ReactionFilter([2, 102], filter_id=42) + elem = f.to_xml_element() + f2 = openmc.ReactionFilter.from_xml_element(elem) + assert f2.id == 42 + assert len(f2.bins) == 2 + assert f2.bins[0] == '(n,elastic)' + assert f2.bins[1] == '(n,gamma)' + + +def test_reaction_filter_num_bins(): + f = openmc.ReactionFilter(['(n,elastic)', '(n,fission)', '(n,gamma)']) + assert f.num_bins == 3 + + +def test_reaction_filter_repr(): + f = openmc.ReactionFilter([2, 102]) + r = repr(f) + assert 'ReactionFilter' in r + + +def test_reaction_filter_short_name(): + assert openmc.ReactionFilter.short_name == 'Reaction' + + +def test_reaction_filter_total_warning(): + """Test that using 'total' emits a warning about ambiguity.""" + with pytest.warns(UserWarning, match="ambiguous"): + f = openmc.ReactionFilter(['total']) + assert f.bins[0] == '(n,total)' From 83a30f6860c79fac8fd58584489cc0d1abcb0376 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Sat, 21 Feb 2026 22:00:36 +0200 Subject: [PATCH 259/373] Support arbitrary symmetry axis for CylindricalIndependent class (#3474) Co-authored-by: Paul Romano --- docs/source/io_formats/settings.rst | 9 +++ docs/source/pythonapi/stats.rst | 1 + include/openmc/distribution_spatial.h | 14 +++- openmc/stats/multivariate.py | 101 ++++++++++++++++++++++-- src/distribution_spatial.cpp | 41 +++++++++- tests/unit_tests/test_source.py | 15 ---- tests/unit_tests/test_stats.py | 107 ++++++++++++++++++++++++++ 7 files changed, 260 insertions(+), 28 deletions(-) diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index ed7c6273a..db72984a6 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -814,6 +814,7 @@ attributes/sub-elements: For a "cylindrical" distribution, no parameters are specified. Instead, the ``r``, ``phi``, ``z``, and ``origin`` elements must be specified. + Optionally, the ``r_dir`` and ``z_dir`` elements could be specified. For a "spherical" distribution, no parameters are specified. Instead, the ``r``, ``theta``, ``phi``, and ``origin`` elements must be specified. @@ -845,6 +846,10 @@ attributes/sub-elements: of a univariate probability distribution (see the description in :ref:`univariate`). + :r_dir: + For "cylindrical" distributions, this element specifies the direction + of the cylinder r-axis at phi=0. Defaults to (1.0, 0.0, 0.0). + :theta: For a "spherical" distribution, this element specifies the distribution of theta-coordinates. The necessary sub-elements/attributes are those of a @@ -857,6 +862,10 @@ attributes/sub-elements: sub-elements/attributes are those of a univariate probability distribution (see the description in :ref:`univariate`). + :z_dir: + For "cylindrical" distributions, this element specifies the direction + of the cylinder z-axis. Defaults to (0.0, 0.0, 1.0). + :origin: For "cylindrical and "spherical" distributions, this element specifies the coordinates for the origin of the coordinate system. diff --git a/docs/source/pythonapi/stats.rst b/docs/source/pythonapi/stats.rst index c8318ba86..e0ae74e39 100644 --- a/docs/source/pythonapi/stats.rst +++ b/docs/source/pythonapi/stats.rst @@ -67,3 +67,4 @@ Spatial Distributions :template: myfunction.rst openmc.stats.spherical_uniform + openmc.stats.cylindrical_uniform diff --git a/include/openmc/distribution_spatial.h b/include/openmc/distribution_spatial.h index 3e31b17a9..663cf5568 100644 --- a/include/openmc/distribution_spatial.h +++ b/include/openmc/distribution_spatial.h @@ -67,12 +67,18 @@ public: Distribution* phi() const { return phi_.get(); } Distribution* z() const { return z_.get(); } Position origin() const { return origin_; } + Direction r_dir() const { return r_dir_; } + Direction phi_dir() const { return phi_dir_; } + Direction z_dir() const { return z_dir_; } private: - UPtrDist r_; //!< Distribution of r coordinates - UPtrDist phi_; //!< Distribution of phi coordinates - UPtrDist z_; //!< Distribution of z coordinates - Position origin_; //!< Cartesian coordinates of the cylinder center + UPtrDist r_; //!< Distribution of r coordinates + UPtrDist phi_; //!< Distribution of phi coordinates + UPtrDist z_; //!< Distribution of z coordinates + Position origin_; //!< Cartesian coordinates of the cylinder center + Direction r_dir_; //!< Direction of r-axis at phi=0 + Direction phi_dir_; //!< Direction of phi-axis at phi=0 + Direction z_dir_; //!< Direction of z-axis }; //============================================================================== diff --git a/openmc/stats/multivariate.py b/openmc/stats/multivariate.py index 2057f4a49..d48697037 100644 --- a/openmc/stats/multivariate.py +++ b/openmc/stats/multivariate.py @@ -12,7 +12,7 @@ import openmc import openmc.checkvalue as cv from .._xml import get_elem_list, get_text from ..mesh import MeshBase -from .univariate import PowerLaw, Uniform, Univariate +from .univariate import PowerLaw, Uniform, Univariate, delta_function class UnitSphere(ABC): @@ -610,6 +610,10 @@ class CylindricalIndependent(Spatial): origin: Iterable of float, optional coordinates (x0, y0, z0) of the center of the cylindrical reference frame. Defaults to (0.0, 0.0, 0.0) + r_dir : Iterable of float, optional + Unit vector of the cylinder r axis at phi=0. + z_dir : Iterable of float, optional + Unit vector of the cylinder z axis direction. Attributes ---------- @@ -623,14 +627,21 @@ class CylindricalIndependent(Spatial): origin: Iterable of float, optional coordinates (x0, y0, z0) of the center of the cylindrical reference frame. Defaults to (0.0, 0.0, 0.0) + r_dir : Iterable of float, optional + Unit vector of the cylinder r axis at phi=0. + z_dir : Iterable of float, optional + Unit vector of the cylinder z axis direction. """ - def __init__(self, r, phi, z, origin=(0.0, 0.0, 0.0)): + def __init__(self, r, phi, z, origin=(0.0, 0.0, 0.0), r_dir=(1.0, 0.0, 0.0), + z_dir=(0.0, 0.0, 1.0)): self.r = r self.phi = phi self.z = z self.origin = origin + self.z_dir = z_dir + self.r_dir = r_dir @property def r(self): @@ -669,6 +680,33 @@ class CylindricalIndependent(Spatial): origin = np.asarray(origin) self._origin = origin + @property + def z_dir(self): + return self._z_dir + + @z_dir.setter + def z_dir(self, z_dir): + cv.check_type('z-axis direction', z_dir, Iterable, Real) + z_dir = np.array(z_dir) + norm = np.linalg.norm(z_dir) + cv.check_greater_than('z-axis direction magnitude', norm, 0.0) + z_dir /= norm + self._z_dir = z_dir + + @property + def r_dir(self): + return self._r_dir + + @r_dir.setter + def r_dir(self, r_dir): + cv.check_type('r-axis direction', r_dir, Iterable, Real) + r_dir = np.array(r_dir) + r_dir -= np.dot(r_dir, self.z_dir) * self.z_dir + norm = np.linalg.norm(r_dir) + cv.check_greater_than('r-axis direction magnitude', norm, 0.0) + r_dir /= norm + self._r_dir = r_dir + def to_xml_element(self): """Return XML representation of the spatial distribution @@ -683,7 +721,12 @@ class CylindricalIndependent(Spatial): element.append(self.r.to_xml_element('r')) element.append(self.phi.to_xml_element('phi')) element.append(self.z.to_xml_element('z')) - element.set("origin", ' '.join(map(str, self.origin))) + if not np.allclose(self.origin, [0., 0., 0.]): + element.set("origin", ' '.join(map(str, self.origin))) + if not np.allclose(self.r_dir, [1., 0., 0.]): + element.set("r_dir", ' '.join(map(str, self.r_dir))) + if not np.allclose(self.z_dir, [0., 0., 1.]): + element.set("z_dir", ' '.join(map(str, self.z_dir))) return element @classmethod @@ -704,8 +747,10 @@ class CylindricalIndependent(Spatial): r = Univariate.from_xml_element(elem.find('r')) phi = Univariate.from_xml_element(elem.find('phi')) z = Univariate.from_xml_element(elem.find('z')) - origin = get_elem_list(elem, "origin", float) - return cls(r, phi, z, origin=origin) + origin = get_elem_list(elem, "origin", float) or [0.0, 0.0, 0.0] + r_dir = get_elem_list(elem, "r_dir", float) or [1.0, 0.0, 0.0] + z_dir = get_elem_list(elem, "z_dir", float) or [0.0, 0.0, 1.0] + return cls(r, phi, z, origin=origin, r_dir=r_dir, z_dir=z_dir) class MeshSpatial(Spatial): @@ -1219,3 +1264,49 @@ def spherical_uniform( phis_dist = Uniform(phis[0], phis[1]) return SphericalIndependent(r_dist, cos_thetas_dist, phis_dist, origin) + + +def cylindrical_uniform( + r_outer: float, + height: float, + r_inner: float = 0.0, + phis: Sequence[float] = (0., 2*pi), + **kwargs, +): + """Return a uniform spatial distribution over a cylindrical shell. + + This function provides a uniform spatial distribution over a cylindrical + shell between `r_inner` and `r_outer`. When `height` is zero, a delta + function is used for the z-distribution, giving a uniform distribution over + a flat ring (annulus) at z=0 in the local coordinate frame. Optionally, the + range of angles can be restricted by the `phis` argument. + + .. versionadded:: 0.15.4 + + Parameters + ---------- + r_outer : float + Outer radius of the cylindrical shell in [cm] + height : float + Height of the cylindrical shell in [cm]. When 0, the distribution is a + flat ring at z=0 in the local frame. + r_inner : float + Inner radius of the cylindrical shell in [cm] + phis : iterable of float + Starting and ending phi coordinates (azimuthal angle) in radians in a + reference frame centered at `origin`. + **kwargs + Keyword arguments passed directly to + :class:`~openmc.stats.CylindricalIndependent` (e.g., ``origin``, + ``r_dir``, ``z_dir``). + + Returns + ------- + openmc.stats.CylindricalIndependent + Uniform distribution over the cylindrical shell + """ + + r_dist = PowerLaw(r_inner, r_outer, 1) + phis_dist = Uniform(phis[0], phis[1]) + z_dist = delta_function(0.0) if height == 0.0 else Uniform(-height/2, height/2) + return CylindricalIndependent(r_dist, phis_dist, z_dist, **kwargs) diff --git a/src/distribution_spatial.cpp b/src/distribution_spatial.cpp index e25e08d74..ba8658f10 100644 --- a/src/distribution_spatial.cpp +++ b/src/distribution_spatial.cpp @@ -141,6 +141,41 @@ CylindricalIndependent::CylindricalIndependent(pugi::xml_node node) // If no coordinates were specified, default to (0, 0, 0) origin_ = {0.0, 0.0, 0.0}; } + + // Read cylinder z_dir + if (check_for_node(node, "z_dir")) { + auto z_dir = get_node_array(node, "z_dir"); + if (z_dir.size() == 3) { + z_dir_ = z_dir; + z_dir_ /= z_dir_.norm(); + } else { + fatal_error("z_dir for cylindrical source distribution must be length 3"); + } + } else { + // If no z_dir was specified, default to (0, 0, 1) + z_dir_ = {0.0, 0.0, 1.0}; + } + + // Read cylinder r_dir + if (check_for_node(node, "r_dir")) { + auto r_dir = get_node_array(node, "r_dir"); + if (r_dir.size() == 3) { + r_dir_ = r_dir; + r_dir_ /= r_dir_.norm(); + } else { + fatal_error("r_dir for cylindrical source distribution must be length 3"); + } + } else { + // If no r_dir was specified, default to (1, 0, 0) + r_dir_ = {1.0, 0.0, 0.0}; + } + + if (r_dir_.dot(z_dir_) > 1e-12) + fatal_error("r_dir must be perpendicular to z_dir"); + + auto phi_dir = z_dir_.cross(r_dir_); + phi_dir /= phi_dir.norm(); + phi_dir_ = phi_dir; } std::pair CylindricalIndependent::sample(uint64_t* seed) const @@ -148,10 +183,8 @@ std::pair CylindricalIndependent::sample(uint64_t* seed) const auto [r, r_wgt] = r_->sample(seed); auto [phi, phi_wgt] = phi_->sample(seed); auto [z, z_wgt] = z_->sample(seed); - double x = r * cos(phi) + origin_.x; - double y = r * sin(phi) + origin_.y; - z += origin_.z; - Position xi {x, y, z}; + Position xi = + r * (cos(phi) * r_dir_ + sin(phi) * phi_dir_) + z * z_dir_ + origin_; return {xi, r_wgt * phi_wgt * z_wgt}; } diff --git a/tests/unit_tests/test_source.py b/tests/unit_tests/test_source.py index bb8a1b785..6eb03f388 100644 --- a/tests/unit_tests/test_source.py +++ b/tests/unit_tests/test_source.py @@ -35,21 +35,6 @@ def test_source(): assert src.strength == 1.0 -def test_spherical_uniform(): - r_outer = 2.0 - r_inner = 1.0 - thetas = (0.0, pi/2) - phis = (0.0, pi) - origin = (0.0, 1.0, 2.0) - - sph_indep_function = openmc.stats.spherical_uniform(r_outer, - r_inner, - thetas, - phis, - origin) - - assert isinstance(sph_indep_function, openmc.stats.SphericalIndependent) - def test_point_cloud(): positions = [(1, 0, 2), (0, 1, 0), (0, 0, 3), (4, 9, 2)] strengths = [1, 2, 3, 4] diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index b9d9c4e1f..71679024f 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -560,6 +560,113 @@ def test_point(): assert d.xyz == pytest.approx(p) +def test_spherical_uniform(): + r_outer = 2.0 + r_inner = 1.0 + thetas = (0.0, pi/2) + phis = (0.0, pi) + origin = (0.0, 1.0, 2.0) + + sph_indep_function = openmc.stats.spherical_uniform(r_outer, + r_inner, + thetas, + phis, + origin) + + assert isinstance(sph_indep_function, openmc.stats.SphericalIndependent) + + +def test_cylindrical_uniform(): + r_outer = 2.0 + r_inner = 1.0 + height = 1.0 + phis = (0.0, pi) + origin = (0.0, 1.0, 2.0) + + dist = openmc.stats.cylindrical_uniform(r_outer, height, r_inner, phis, + origin=origin) + + assert isinstance(dist, openmc.stats.CylindricalIndependent) + + # Check r distribution (PowerLaw with exponent 1 for uniform area sampling) + assert isinstance(dist.r, openmc.stats.PowerLaw) + assert dist.r.a == pytest.approx(r_inner) + assert dist.r.b == pytest.approx(r_outer) + assert dist.r.n == pytest.approx(1.0) + + # Check phi distribution + assert isinstance(dist.phi, openmc.stats.Uniform) + assert dist.phi.a == pytest.approx(phis[0]) + assert dist.phi.b == pytest.approx(phis[1]) + + # Check z distribution (centered on origin along z_dir) + assert isinstance(dist.z, openmc.stats.Uniform) + assert dist.z.a == pytest.approx(-height / 2) + assert dist.z.b == pytest.approx(height / 2) + + # Check origin and default directions + np.testing.assert_allclose(dist.origin, origin) + np.testing.assert_allclose(dist.r_dir, [1., 0., 0.]) + np.testing.assert_allclose(dist.z_dir, [0., 0., 1.]) + + # XML round-trip preserves all parameters + elem = dist.to_xml_element() + dist2 = openmc.stats.CylindricalIndependent.from_xml_element(elem) + np.testing.assert_allclose(dist2.origin, origin) + np.testing.assert_allclose(dist2.r_dir, dist.r_dir) + np.testing.assert_allclose(dist2.z_dir, dist.z_dir) + + +def test_cylindrical_uniform_tilted(): + # Test with non-default axis orientation (y-axis as cylinder axis) + dist = openmc.stats.cylindrical_uniform( + r_outer=3.0, height=2.0, r_dir=(1., 0., 0.), z_dir=(0., 1., 0.) + ) + np.testing.assert_allclose(dist.z_dir, [0., 1., 0.]) + np.testing.assert_allclose(dist.r_dir, [1., 0., 0.]) + + # XML round-trip preserves tilted directions + elem = dist.to_xml_element() + dist2 = openmc.stats.CylindricalIndependent.from_xml_element(elem) + np.testing.assert_allclose(dist2.z_dir, dist.z_dir) + np.testing.assert_allclose(dist2.r_dir, dist.r_dir) + + +def test_cylindrical_uniform_ring(): + # height=0 should produce a flat ring (delta function at z=0) + r_outer = 2.0 + r_inner = 1.0 + phis = (0.0, pi) + origin = (0.0, 1.0, 2.0) + + dist = openmc.stats.cylindrical_uniform(r_outer, 0.0, r_inner, phis, + origin=origin) + + assert isinstance(dist, openmc.stats.CylindricalIndependent) + + # Check r distribution + assert isinstance(dist.r, openmc.stats.PowerLaw) + assert dist.r.a == pytest.approx(r_inner) + assert dist.r.b == pytest.approx(r_outer) + assert dist.r.n == pytest.approx(1.0) + + # Check phi distribution + assert isinstance(dist.phi, openmc.stats.Uniform) + assert dist.phi.a == pytest.approx(phis[0]) + assert dist.phi.b == pytest.approx(phis[1]) + + # z distribution must be a delta function at 0.0 (local frame) + assert isinstance(dist.z, openmc.stats.Discrete) + assert dist.z.x[0] == pytest.approx(0.0) + + # XML round-trip + elem = dist.to_xml_element() + dist2 = openmc.stats.CylindricalIndependent.from_xml_element(elem) + np.testing.assert_allclose(dist2.origin, origin) + np.testing.assert_allclose(dist2.r_dir, dist.r_dir) + np.testing.assert_allclose(dist2.z_dir, dist.z_dir) + + @pytest.mark.flaky(reruns=1) def test_normal(): mean = 10.0 From 8c24c1c06435436709962fc344a768ab80db8269 Mon Sep 17 00:00:00 2001 From: Vitaly Mogulian <67088313+vitmog@users.noreply.github.com> Date: Tue, 24 Feb 2026 10:46:21 +0400 Subject: [PATCH 260/373] Modify the plotter ray tracing for its utilization in estimators (#3816) Co-authored-by: Paul Romano --- include/openmc/plot.h | 4 ++++ src/plot.cpp | 27 ++++++++++++++++++++++++--- 2 files changed, 28 insertions(+), 3 deletions(-) diff --git a/include/openmc/plot.h b/include/openmc/plot.h index cd6be43b7..aa3739453 100644 --- a/include/openmc/plot.h +++ b/include/openmc/plot.h @@ -502,8 +502,12 @@ private: class Ray : public GeometryState { public: + // Initialize from location and direction Ray(Position r, Direction u) { init_from_r_u(r, u); } + // Initialize from known geometry state + Ray(const GeometryState& p) : GeometryState(p) {} + // Called at every surface intersection within the model virtual void on_intersection() = 0; diff --git a/src/plot.cpp b/src/plot.cpp index ea0555202..5e3342dd6 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -1667,9 +1667,25 @@ void Ray::trace() // After phase one is done, we can starting tracing from cell to cell within // the model. This step can use neighbor lists to accelerate the ray tracing. - // Attempt to initialize the particle. We may have to enter a loop to move - // it up to the edge of the model. - bool inside_cell = exhaustive_find_cell(*this, settings::verbosity >= 10); + bool inside_cell; + // Check for location if the particle is already known + if (lowest_coord().cell() == C_NONE) { + // The geometry position of the particle is either unknown or outside of the + // edge of the model. + if (lowest_coord().universe() == C_NONE) { + // Attempt to initialize the particle. We may have to + // enter a loop to move it up to the edge of the model. + inside_cell = exhaustive_find_cell(*this, settings::verbosity >= 10); + } else { + // It has been already calculated that the current position is outside of + // the edge of the model. + inside_cell = false; + } + } else { + // Availability of the cell means that the particle is located inside the + // edge. + inside_cell = true; + } // Advance to the boundary of the model while (!inside_cell) { @@ -1750,6 +1766,11 @@ void Ray::trace() coord(lev).r() += boundary().distance() * coord(lev).u(); } surface() = boundary().surface(); + // Initialize last cells from the current cell, because the cell() variable + // does not contain the data for the case of a single-segment ray + for (int j = 0; j < n_coord(); ++j) { + cell_last(j) = coord(j).cell(); + } n_coord_last() = n_coord(); n_coord() = boundary().coord_level(); if (boundary().lattice_translation()[0] != 0 || From e130701f102ab9f87a7d1c40669fb3f4134bf53d Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 24 Feb 2026 01:35:23 -0600 Subject: [PATCH 261/373] Fix MeshFilter.get_pandas_dataframe to handle all mesh types (#3817) --- openmc/filter.py | 49 +- openmc/mesh.py | 33 +- openmc/mgxs/mdgxs.py | 4 +- openmc/mgxs/mgxs.py | 4 +- .../mgxs_library_condense/results_true.dat | 656 +++++++++--------- .../mgxs_library_mesh/results_true.dat | 656 +++++++++--------- tests/unit_tests/dagmc/test_lost_particles.py | 4 + tests/unit_tests/test_filter_mesh.py | 125 ++++ 8 files changed, 834 insertions(+), 697 deletions(-) diff --git a/openmc/filter.py b/openmc/filter.py index 8fa2e7e62..87aeb70c3 100644 --- a/openmc/filter.py +++ b/openmc/filter.py @@ -972,53 +972,36 @@ class MeshFilter(Filter): Returns ------- pandas.DataFrame - A Pandas DataFrame with three columns describing the x,y,z mesh - cell indices corresponding to each filter bin. The number of rows - in the DataFrame is the same as the total number of bins in the - corresponding tally, with the filter bin appropriately tiled to map - to the corresponding tally bins. + A Pandas DataFrame with columns describing the mesh cell indices + corresponding to each filter bin. Column names depend on the mesh + type (e.g., x/y/z for RegularMesh, r/phi/z for CylindricalMesh, + r/theta/phi for SphericalMesh, or element index for + UnstructuredMesh). The number of rows in the DataFrame is the same + as the total number of bins in the corresponding tally, with the + filter bin appropriately tiled to map to the corresponding tally + bins. See also -------- Tally.get_pandas_dataframe(), CrossFilter.get_pandas_dataframe() """ - # Initialize Pandas DataFrame - df = pd.DataFrame() - # Initialize dictionary to build Pandas Multi-index column filter_dict = {} # Append mesh ID as outermost index of multi-index mesh_key = f'mesh {self.mesh.id}' - # Find mesh dimensions - use 3D indices for simplicity - n_dim = len(self.mesh.dimension) - if n_dim == 3: - nx, ny, nz = self.mesh.dimension - elif n_dim == 2: - nx, ny = self.mesh.dimension - nz = 1 - else: - nx = self.mesh.dimension - ny = nz = 1 + # Determine index base (0-based for unstructured, 1-based otherwise) + idx_start = 0 if isinstance(self.mesh, openmc.UnstructuredMesh) else 1 - # Generate multi-index sub-column for x-axis - filter_dict[mesh_key, 'x'] = _repeat_and_tile( - np.arange(1, nx + 1), stride, data_size) + # Generate a multi-index sub-column for each axis + for label, dim_size in zip(self.mesh._axis_labels, self.mesh.dimension): + filter_dict[mesh_key, label] = _repeat_and_tile( + np.arange(idx_start, idx_start + dim_size), stride, data_size) + stride *= dim_size - # Generate multi-index sub-column for y-axis - filter_dict[mesh_key, 'y'] = _repeat_and_tile( - np.arange(1, ny + 1), nx * stride, data_size) - - # Generate multi-index sub-column for z-axis - filter_dict[mesh_key, 'z'] = _repeat_and_tile( - np.arange(1, nz + 1), nx * ny * stride, data_size) - - # Initialize a Pandas DataFrame from the mesh dictionary - df = pd.concat([df, pd.DataFrame(filter_dict)]) - - return df + return pd.DataFrame(filter_dict) def to_xml_element(self): """Return XML Element representing the Filter. diff --git a/openmc/mesh.py b/openmc/mesh.py index efe1c20a1..946b90fbf 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -236,12 +236,12 @@ class MeshBase(IDManagerMixin, ABC): self._name = name else: self._name = '' - + @property @abstractmethod def lower_left(self): pass - + @property @abstractmethod def upper_right(self): @@ -255,7 +255,7 @@ class MeshBase(IDManagerMixin, ABC): @abstractmethod def indices(self): pass - + @property @abstractmethod def n_elements(self): @@ -537,6 +537,11 @@ class StructuredMesh(MeshBase): def n_dimension(self): pass + @property + @abstractmethod + def _axis_labels(self): + pass + @property @abstractmethod def _grids(self): @@ -636,7 +641,7 @@ class StructuredMesh(MeshBase): s0 = (slice(0, -1),)*ndim + (slice(None),) s1 = (slice(1, None),)*ndim + (slice(None),) return (vertices[s0] + vertices[s1]) / 2 - + @property def n_elements(self): return np.prod(self.dimension) @@ -995,6 +1000,10 @@ class RegularMesh(StructuredMesh): else: return None + @property + def _axis_labels(self): + return ('x', 'y', 'z')[:self.n_dimension] + @property def lower_left(self): return self._lower_left @@ -1475,6 +1484,10 @@ class RectilinearMesh(StructuredMesh): def n_dimension(self): return 3 + @property + def _axis_labels(self): + return ('x', 'y', 'z') + @property def x_grid(self): return self._x_grid @@ -1709,6 +1722,10 @@ class CylindricalMesh(StructuredMesh): def n_dimension(self): return 3 + @property + def _axis_labels(self): + return ('r', 'phi', 'z') + @property def origin(self): return self._origin @@ -2156,6 +2173,10 @@ class SphericalMesh(StructuredMesh): def n_dimension(self): return 3 + @property + def _axis_labels(self): + return ('r', 'theta', 'phi') + @property def origin(self): return self._origin @@ -2671,6 +2692,10 @@ class UnstructuredMesh(MeshBase): def n_dimension(self): return 3 + @property + def _axis_labels(self): + return ('element_index',) + @property @require_statepoint_data def indices(self): diff --git a/openmc/mgxs/mdgxs.py b/openmc/mgxs/mdgxs.py index c12c1a9ab..57cc955ba 100644 --- a/openmc/mgxs/mdgxs.py +++ b/openmc/mgxs/mdgxs.py @@ -877,8 +877,8 @@ class MDGXS(MGXS): # energy groups such that data is from fast to thermal if self.domain_type == 'mesh': mesh_str = f'mesh {self.domain.id}' - df.sort_values(by=[(mesh_str, 'x'), (mesh_str, 'y'), - (mesh_str, 'z')] + columns, inplace=True) + mesh_cols = [(mesh_str, label) for label in self.domain._axis_labels] + df.sort_values(by=mesh_cols + columns, inplace=True) else: df.sort_values(by=[self.domain_type] + columns, inplace=True) diff --git a/openmc/mgxs/mgxs.py b/openmc/mgxs/mgxs.py index 12b8f6a75..4c13c7508 100644 --- a/openmc/mgxs/mgxs.py +++ b/openmc/mgxs/mgxs.py @@ -2134,8 +2134,8 @@ class MGXS: # energy groups such that data is from fast to thermal if self.domain_type == 'mesh': mesh_str = f'mesh {self.domain.id}' - df.sort_values(by=[(mesh_str, 'x'), (mesh_str, 'y'), - (mesh_str, 'z')] + columns, inplace=True) + mesh_cols = [(mesh_str, label) for label in self.domain._axis_labels] + df.sort_values(by=mesh_cols + columns, inplace=True) else: df.sort_values(by=[self.domain_type] + columns, inplace=True) diff --git a/tests/regression_tests/mgxs_library_condense/results_true.dat b/tests/regression_tests/mgxs_library_condense/results_true.dat index 98b30932c..023d5afa2 100644 --- a/tests/regression_tests/mgxs_library_condense/results_true.dat +++ b/tests/regression_tests/mgxs_library_condense/results_true.dat @@ -1,189 +1,189 @@ - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.702881 0.026175 -2 1 2 1 1 total 0.706921 0.029169 -1 2 1 1 1 total 0.707809 0.024766 -3 2 2 1 1 total 0.717967 0.024008 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.431023 0.028803 -2 1 2 1 1 total 0.451864 0.030748 -1 2 1 1 1 total 0.456990 0.026359 -3 2 2 1 1 total 0.450621 0.026744 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.431023 0.028803 -2 1 2 1 1 total 0.451864 0.030748 -1 2 1 1 1 total 0.456990 0.026359 -3 2 2 1 1 total 0.450621 0.026744 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.022398 0.001401 -2 1 2 1 1 total 0.022325 0.001371 -1 2 1 1 1 total 0.022942 0.000990 -3 2 2 1 1 total 0.022705 0.001322 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.022394 0.001401 -2 1 2 1 1 total 0.022321 0.001371 -1 2 1 1 1 total 0.022935 0.000990 -3 2 2 1 1 total 0.022699 0.001322 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.011562 0.001544 -2 1 2 1 1 total 0.011852 0.001418 -1 2 1 1 1 total 0.012168 0.000958 -3 2 2 1 1 total 0.011986 0.001418 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.010836 0.000803 -2 1 2 1 1 total 0.010473 0.000591 -1 2 1 1 1 total 0.010774 0.000415 -3 2 2 1 1 total 0.010719 0.000688 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.026602 0.001957 -2 1 2 1 1 total 0.025695 0.001442 -1 2 1 1 1 total 0.026454 0.001015 -3 2 2 1 1 total 0.026310 0.001678 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 2.098256e+06 155243.612264 -2 1 2 1 1 total 2.027699e+06 114334.400924 -1 2 1 1 1 total 2.086255e+06 80325.567787 -3 2 2 1 1 total 2.075596e+06 133128.805680 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.680483 0.025407 -2 1 2 1 1 total 0.684597 0.028126 -1 2 1 1 1 total 0.684867 0.024133 -3 2 2 1 1 total 0.695262 0.023087 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.678017 0.026288 -2 1 2 1 1 total 0.674888 0.033989 -1 2 1 1 1 total 0.681736 0.025618 -3 2 2 1 1 total 0.683701 0.023788 - mesh 1 group in group out legendre nuclide mean std. dev. - x y z -0 1 1 1 1 1 P0 total 0.678017 0.026290 -1 1 1 1 1 1 P1 total 0.271858 0.011693 -2 1 1 1 1 1 P2 total 0.095219 0.002950 -3 1 1 1 1 1 P3 total 0.012808 0.004686 -8 1 2 1 1 1 P0 total 0.674888 0.033578 -9 1 2 1 1 1 P1 total 0.255058 0.009912 -10 1 2 1 1 1 P2 total 0.098001 0.005459 -11 1 2 1 1 1 P3 total 0.012058 0.005439 -4 2 1 1 1 1 P0 total 0.681736 0.025439 -5 2 1 1 1 1 P1 total 0.250820 0.009035 -6 2 1 1 1 1 P2 total 0.092563 0.006549 -7 2 1 1 1 1 P3 total 0.008511 0.003905 -12 2 2 1 1 1 P0 total 0.683701 0.024254 -13 2 2 1 1 1 P1 total 0.267345 0.011695 -14 2 2 1 1 1 P2 total 0.096222 0.005551 -15 2 2 1 1 1 P3 total 0.011515 0.003236 - mesh 1 group in 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0.001409 +3 2 2 1 total 0.031058 0.001358 + mesh 1 group in group out nuclide mean std. dev. + x y +0 1 1 1 1 total 0.031781 0.002541 +2 1 2 1 1 total 0.032490 0.001487 +1 2 1 1 1 total 0.030274 0.002354 +3 2 2 1 1 total 0.030882 0.001500 mesh 1 group in nuclide mean std. dev. x y surf 3 1 1 x-max in 1 total 0.1888 0.008218 @@ -218,145 +218,145 @@ 30 2 2 y-max out 1 total 0.0000 0.000000 29 2 2 y-min in 1 total 0.1870 0.009597 28 2 2 y-min out 1 total 0.1850 0.011256 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 4.581283 0.329623 -2 1 2 1 1 total 4.452968 0.295762 -1 2 1 1 1 total 4.469295 0.239674 -3 2 2 1 1 total 4.570894 0.218416 - mesh 1 group in nuclide mean std. dev. - x y z -0 1 1 1 1 total 4.580746 0.329583 -2 1 2 1 1 total 4.452519 0.295716 -1 2 1 1 1 total 4.468066 0.239680 -3 2 2 1 1 total 4.573657 0.219069 - mesh 1 delayedgroup group in nuclide mean std. dev. - x y z -0 1 1 1 1 1 total 0.000007 3.812309e-07 -1 1 1 1 2 1 total 0.000036 1.967797e-06 -2 1 1 1 3 1 total 0.000034 1.878630e-06 -3 1 1 1 4 1 total 0.000077 4.212043e-06 -4 1 1 1 5 1 total 0.000031 1.726878e-06 -5 1 1 1 6 1 total 0.000013 7.233832e-07 -12 1 2 1 1 1 total 0.000007 3.663985e-07 -13 1 2 1 2 1 total 0.000035 1.891236e-06 -14 1 2 1 3 1 total 0.000034 1.805539e-06 -15 1 2 1 4 1 total 0.000076 4.048166e-06 -16 1 2 1 5 1 total 0.000031 1.659691e-06 -17 1 2 1 6 1 total 0.000013 6.952388e-07 -6 2 1 1 1 1 total 0.000007 3.123173e-07 -7 2 1 1 2 1 total 0.000035 1.612086e-06 -8 2 1 1 3 1 total 0.000034 1.539037e-06 -9 2 1 1 4 1 total 0.000076 3.450649e-06 -10 2 1 1 5 1 total 0.000031 1.414717e-06 -11 2 1 1 6 1 total 0.000013 5.926201e-07 -18 2 2 1 1 1 total 0.000007 2.946716e-07 -19 2 2 1 2 1 total 0.000036 1.521004e-06 -20 2 2 1 3 1 total 0.000034 1.452083e-06 -21 2 2 1 4 1 total 0.000076 3.255689e-06 -22 2 2 1 5 1 total 0.000031 1.334787e-06 -23 2 2 1 6 1 total 0.000013 5.591374e-07 - mesh 1 delayedgroup group out nuclide mean std. dev. - x y z -0 1 1 1 1 1 total 1.0 1.414214 -1 1 1 1 2 1 total 0.0 0.000000 -2 1 1 1 3 1 total 0.0 0.000000 -3 1 1 1 4 1 total 1.0 0.578922 -4 1 1 1 5 1 total 0.0 0.000000 -5 1 1 1 6 1 total 0.0 0.000000 -12 1 2 1 1 1 total 0.0 0.000000 -13 1 2 1 2 1 total 1.0 0.578922 -14 1 2 1 3 1 total 1.0 1.414214 -15 1 2 1 4 1 total 1.0 1.414214 -16 1 2 1 5 1 total 1.0 0.875472 -17 1 2 1 6 1 total 1.0 1.414214 -6 2 1 1 1 1 total 0.0 0.000000 -7 2 1 1 2 1 total 0.0 0.000000 -8 2 1 1 3 1 total 1.0 1.414214 -9 2 1 1 4 1 total 1.0 0.579392 -10 2 1 1 5 1 total 1.0 1.414214 -11 2 1 1 6 1 total 0.0 0.000000 -18 2 2 1 1 1 total 1.0 0.868163 -19 2 2 1 2 1 total 1.0 1.414214 -20 2 2 1 3 1 total 0.0 0.000000 -21 2 2 1 4 1 total 1.0 0.868969 -22 2 2 1 5 1 total 1.0 1.414214 -23 2 2 1 6 1 total 0.0 0.000000 - mesh 1 delayedgroup group in nuclide mean std. dev. - x y z -0 1 1 1 1 1 total 0.000221 0.000015 -1 1 1 1 2 1 total 0.001140 0.000079 -2 1 1 1 3 1 total 0.001088 0.000075 -3 1 1 1 4 1 total 0.002440 0.000169 -4 1 1 1 5 1 total 0.001001 0.000069 -5 1 1 1 6 1 total 0.000419 0.000029 -12 1 2 1 1 1 total 0.000221 0.000013 -13 1 2 1 2 1 total 0.001139 0.000066 -14 1 2 1 3 1 total 0.001088 0.000063 -15 1 2 1 4 1 total 0.002439 0.000142 -16 1 2 1 5 1 total 0.001000 0.000058 -17 1 2 1 6 1 total 0.000419 0.000024 -6 2 1 1 1 1 total 0.000220 0.000013 -7 2 1 1 2 1 total 0.001138 0.000067 -8 2 1 1 3 1 total 0.001086 0.000064 -9 2 1 1 4 1 total 0.002435 0.000144 -10 2 1 1 5 1 total 0.000998 0.000059 -11 2 1 1 6 1 total 0.000418 0.000025 -18 2 2 1 1 1 total 0.000221 0.000013 -19 2 2 1 2 1 total 0.001141 0.000066 -20 2 2 1 3 1 total 0.001090 0.000063 -21 2 2 1 4 1 total 0.002443 0.000141 -22 2 2 1 5 1 total 0.001002 0.000058 -23 2 2 1 6 1 total 0.000420 0.000024 - mesh 1 delayedgroup nuclide mean std. dev. - x y z -0 1 1 1 1 total 0.013336 0.000919 -1 1 1 1 2 total 0.032739 0.002257 -2 1 1 1 3 total 0.120780 0.008325 -3 1 1 1 4 total 0.302780 0.020871 -4 1 1 1 5 total 0.849490 0.058555 -5 1 1 1 6 total 2.853000 0.196656 -12 1 2 1 1 total 0.013336 0.000770 -13 1 2 1 2 total 0.032739 0.001891 -14 1 2 1 3 total 0.120780 0.006977 -15 1 2 1 4 total 0.302780 0.017490 -16 1 2 1 5 total 0.849490 0.049071 -17 1 2 1 6 total 2.853000 0.164804 -6 2 1 1 1 total 0.013336 0.000790 -7 2 1 1 2 total 0.032739 0.001940 -8 2 1 1 3 total 0.120780 0.007157 -9 2 1 1 4 total 0.302780 0.017942 -10 2 1 1 5 total 0.849490 0.050338 -11 2 1 1 6 total 2.853000 0.169061 -18 2 2 1 1 total 0.013336 0.000757 -19 2 2 1 2 total 0.032739 0.001858 -20 2 2 1 3 total 0.120780 0.006855 -21 2 2 1 4 total 0.302780 0.017186 -22 2 2 1 5 total 0.849490 0.048217 -23 2 2 1 6 total 2.853000 0.161935 - mesh 1 delayedgroup group in group out nuclide mean std. dev. - x y z -0 1 1 1 1 1 1 total 0.000026 0.000026 -1 1 1 1 2 1 1 total 0.000000 0.000000 -2 1 1 1 3 1 1 total 0.000000 0.000000 -3 1 1 1 4 1 1 total 0.000083 0.000034 -4 1 1 1 5 1 1 total 0.000000 0.000000 -5 1 1 1 6 1 1 total 0.000000 0.000000 -12 1 2 1 1 1 1 total 0.000000 0.000000 -13 1 2 1 2 1 1 total 0.000081 0.000033 -14 1 2 1 3 1 1 total 0.000026 0.000026 -15 1 2 1 4 1 1 total 0.000026 0.000026 -16 1 2 1 5 1 1 total 0.000059 0.000036 -17 1 2 1 6 1 1 total 0.000033 0.000033 -6 2 1 1 1 1 1 total 0.000000 0.000000 -7 2 1 1 2 1 1 total 0.000000 0.000000 -8 2 1 1 3 1 1 total 0.000032 0.000032 -9 2 1 1 4 1 1 total 0.000080 0.000033 -10 2 1 1 5 1 1 total 0.000028 0.000028 -11 2 1 1 6 1 1 total 0.000000 0.000000 -18 2 2 1 1 1 1 total 0.000054 0.000033 -19 2 2 1 2 1 1 total 0.000029 0.000029 -20 2 2 1 3 1 1 total 0.000000 0.000000 -21 2 2 1 4 1 1 total 0.000054 0.000033 -22 2 2 1 5 1 1 total 0.000032 0.000032 -23 2 2 1 6 1 1 total 0.000000 0.000000 + mesh 1 group in nuclide mean std. dev. + x y +0 1 1 1 total 4.581283 0.329623 +2 1 2 1 total 4.452968 0.295762 +1 2 1 1 total 4.469295 0.239674 +3 2 2 1 total 4.570894 0.218416 + mesh 1 group in nuclide mean std. dev. + x y +0 1 1 1 total 4.580746 0.329583 +2 1 2 1 total 4.452519 0.295716 +1 2 1 1 total 4.468066 0.239680 +3 2 2 1 total 4.573657 0.219069 + mesh 1 delayedgroup group in nuclide mean std. dev. + x y +0 1 1 1 1 total 0.000007 3.812309e-07 +1 1 1 2 1 total 0.000036 1.967797e-06 +2 1 1 3 1 total 0.000034 1.878630e-06 +3 1 1 4 1 total 0.000077 4.212043e-06 +4 1 1 5 1 total 0.000031 1.726878e-06 +5 1 1 6 1 total 0.000013 7.233832e-07 +12 1 2 1 1 total 0.000007 3.663985e-07 +13 1 2 2 1 total 0.000035 1.891236e-06 +14 1 2 3 1 total 0.000034 1.805539e-06 +15 1 2 4 1 total 0.000076 4.048166e-06 +16 1 2 5 1 total 0.000031 1.659691e-06 +17 1 2 6 1 total 0.000013 6.952388e-07 +6 2 1 1 1 total 0.000007 3.123173e-07 +7 2 1 2 1 total 0.000035 1.612086e-06 +8 2 1 3 1 total 0.000034 1.539037e-06 +9 2 1 4 1 total 0.000076 3.450649e-06 +10 2 1 5 1 total 0.000031 1.414717e-06 +11 2 1 6 1 total 0.000013 5.926201e-07 +18 2 2 1 1 total 0.000007 2.946716e-07 +19 2 2 2 1 total 0.000036 1.521004e-06 +20 2 2 3 1 total 0.000034 1.452083e-06 +21 2 2 4 1 total 0.000076 3.255689e-06 +22 2 2 5 1 total 0.000031 1.334787e-06 +23 2 2 6 1 total 0.000013 5.591374e-07 + mesh 1 delayedgroup group out nuclide mean std. dev. + x y +0 1 1 1 1 total 1.0 1.414214 +1 1 1 2 1 total 0.0 0.000000 +2 1 1 3 1 total 0.0 0.000000 +3 1 1 4 1 total 1.0 0.578922 +4 1 1 5 1 total 0.0 0.000000 +5 1 1 6 1 total 0.0 0.000000 +12 1 2 1 1 total 0.0 0.000000 +13 1 2 2 1 total 1.0 0.578922 +14 1 2 3 1 total 1.0 1.414214 +15 1 2 4 1 total 1.0 1.414214 +16 1 2 5 1 total 1.0 0.875472 +17 1 2 6 1 total 1.0 1.414214 +6 2 1 1 1 total 0.0 0.000000 +7 2 1 2 1 total 0.0 0.000000 +8 2 1 3 1 total 1.0 1.414214 +9 2 1 4 1 total 1.0 0.579392 +10 2 1 5 1 total 1.0 1.414214 +11 2 1 6 1 total 0.0 0.000000 +18 2 2 1 1 total 1.0 0.868163 +19 2 2 2 1 total 1.0 1.414214 +20 2 2 3 1 total 0.0 0.000000 +21 2 2 4 1 total 1.0 0.868969 +22 2 2 5 1 total 1.0 1.414214 +23 2 2 6 1 total 0.0 0.000000 + mesh 1 delayedgroup group in nuclide mean std. dev. + x y +0 1 1 1 1 total 0.000221 0.000015 +1 1 1 2 1 total 0.001140 0.000079 +2 1 1 3 1 total 0.001088 0.000075 +3 1 1 4 1 total 0.002440 0.000169 +4 1 1 5 1 total 0.001001 0.000069 +5 1 1 6 1 total 0.000419 0.000029 +12 1 2 1 1 total 0.000221 0.000013 +13 1 2 2 1 total 0.001139 0.000066 +14 1 2 3 1 total 0.001088 0.000063 +15 1 2 4 1 total 0.002439 0.000142 +16 1 2 5 1 total 0.001000 0.000058 +17 1 2 6 1 total 0.000419 0.000024 +6 2 1 1 1 total 0.000220 0.000013 +7 2 1 2 1 total 0.001138 0.000067 +8 2 1 3 1 total 0.001086 0.000064 +9 2 1 4 1 total 0.002435 0.000144 +10 2 1 5 1 total 0.000998 0.000059 +11 2 1 6 1 total 0.000418 0.000025 +18 2 2 1 1 total 0.000221 0.000013 +19 2 2 2 1 total 0.001141 0.000066 +20 2 2 3 1 total 0.001090 0.000063 +21 2 2 4 1 total 0.002443 0.000141 +22 2 2 5 1 total 0.001002 0.000058 +23 2 2 6 1 total 0.000420 0.000024 + mesh 1 delayedgroup nuclide mean std. dev. + x y +0 1 1 1 total 0.013336 0.000919 +1 1 1 2 total 0.032739 0.002257 +2 1 1 3 total 0.120780 0.008325 +3 1 1 4 total 0.302780 0.020871 +4 1 1 5 total 0.849490 0.058555 +5 1 1 6 total 2.853000 0.196656 +12 1 2 1 total 0.013336 0.000770 +13 1 2 2 total 0.032739 0.001891 +14 1 2 3 total 0.120780 0.006977 +15 1 2 4 total 0.302780 0.017490 +16 1 2 5 total 0.849490 0.049071 +17 1 2 6 total 2.853000 0.164804 +6 2 1 1 total 0.013336 0.000790 +7 2 1 2 total 0.032739 0.001940 +8 2 1 3 total 0.120780 0.007157 +9 2 1 4 total 0.302780 0.017942 +10 2 1 5 total 0.849490 0.050338 +11 2 1 6 total 2.853000 0.169061 +18 2 2 1 total 0.013336 0.000757 +19 2 2 2 total 0.032739 0.001858 +20 2 2 3 total 0.120780 0.006855 +21 2 2 4 total 0.302780 0.017186 +22 2 2 5 total 0.849490 0.048217 +23 2 2 6 total 2.853000 0.161935 + mesh 1 delayedgroup group in group out nuclide mean std. dev. + x y +0 1 1 1 1 1 total 0.000026 0.000026 +1 1 1 2 1 1 total 0.000000 0.000000 +2 1 1 3 1 1 total 0.000000 0.000000 +3 1 1 4 1 1 total 0.000083 0.000034 +4 1 1 5 1 1 total 0.000000 0.000000 +5 1 1 6 1 1 total 0.000000 0.000000 +12 1 2 1 1 1 total 0.000000 0.000000 +13 1 2 2 1 1 total 0.000081 0.000033 +14 1 2 3 1 1 total 0.000026 0.000026 +15 1 2 4 1 1 total 0.000026 0.000026 +16 1 2 5 1 1 total 0.000059 0.000036 +17 1 2 6 1 1 total 0.000033 0.000033 +6 2 1 1 1 1 total 0.000000 0.000000 +7 2 1 2 1 1 total 0.000000 0.000000 +8 2 1 3 1 1 total 0.000032 0.000032 +9 2 1 4 1 1 total 0.000080 0.000033 +10 2 1 5 1 1 total 0.000028 0.000028 +11 2 1 6 1 1 total 0.000000 0.000000 +18 2 2 1 1 1 total 0.000054 0.000033 +19 2 2 2 1 1 total 0.000029 0.000029 +20 2 2 3 1 1 total 0.000000 0.000000 +21 2 2 4 1 1 total 0.000054 0.000033 +22 2 2 5 1 1 total 0.000032 0.000032 +23 2 2 6 1 1 total 0.000000 0.000000 diff --git a/tests/unit_tests/dagmc/test_lost_particles.py b/tests/unit_tests/dagmc/test_lost_particles.py index 3a4166009..931a37f64 100644 --- a/tests/unit_tests/dagmc/test_lost_particles.py +++ b/tests/unit_tests/dagmc/test_lost_particles.py @@ -57,6 +57,10 @@ def broken_dagmc_model(request): model.settings.inactive = 2 model.settings.output = {'summary': False} + # Limit max particle events to prevent particles from getting stuck in the + # implicit complement of the non-root DAGMC universe. + model.settings.max_particle_events = 100 + model.export_to_xml() return model diff --git a/tests/unit_tests/test_filter_mesh.py b/tests/unit_tests/test_filter_mesh.py index faa43af47..e26bea337 100644 --- a/tests/unit_tests/test_filter_mesh.py +++ b/tests/unit_tests/test_filter_mesh.py @@ -285,3 +285,128 @@ def test_mesh_filter_rotation_roundtrip(run_in_tmpdir): elem = mesh_filter.to_xml_element() mesh_filter_xml = openmc.MeshFilter.from_xml_element(elem, meshes={mesh.id: mesh}) assert np.allclose(mesh_filter_xml.rotation, mesh_filter.rotation) + + +def test_mesh_filter_dataframe_regular_3d(): + """Test MeshFilter.get_pandas_dataframe with a 3D RegularMesh.""" + mesh = openmc.RegularMesh() + mesh.lower_left = [0, 0, 0] + mesh.upper_right = [3, 4, 5] + mesh.dimension = [3, 4, 5] + + f = openmc.MeshFilter(mesh) + data_size = 3 * 4 * 5 + df = f.get_pandas_dataframe(data_size, stride=1) + + mesh_key = f'mesh {mesh.id}' + assert (mesh_key, 'x') in df.columns + assert (mesh_key, 'y') in df.columns + assert (mesh_key, 'z') in df.columns + assert len(df) == data_size + # x varies fastest (stride=1), then y (stride=3), then z (stride=12) + assert list(df[(mesh_key, 'x')][:3]) == [1, 2, 3] + assert df[(mesh_key, 'y')].iloc[0] == 1 + assert df[(mesh_key, 'y')].iloc[3] == 2 + + +def test_mesh_filter_dataframe_regular_2d(): + """Test MeshFilter.get_pandas_dataframe with a 2D RegularMesh.""" + mesh = openmc.RegularMesh() + mesh.lower_left = [0, 0] + mesh.upper_right = [2, 3] + mesh.dimension = [2, 3] + + f = openmc.MeshFilter(mesh) + data_size = 2 * 3 + df = f.get_pandas_dataframe(data_size, stride=1) + + mesh_key = f'mesh {mesh.id}' + assert (mesh_key, 'x') in df.columns + assert (mesh_key, 'y') in df.columns + # Should NOT have a z column for a 2D mesh + assert (mesh_key, 'z') not in df.columns + assert len(df) == data_size + + +def test_mesh_filter_dataframe_regular_1d(): + """Test MeshFilter.get_pandas_dataframe with a 1D RegularMesh.""" + mesh = openmc.RegularMesh() + mesh.lower_left = [0] + mesh.upper_right = [5] + mesh.dimension = [5] + + f = openmc.MeshFilter(mesh) + data_size = 5 + df = f.get_pandas_dataframe(data_size, stride=1) + + mesh_key = f'mesh {mesh.id}' + assert (mesh_key, 'x') in df.columns + assert (mesh_key, 'y') not in df.columns + assert (mesh_key, 'z') not in df.columns + assert len(df) == data_size + assert list(df[(mesh_key, 'x')]) == [1, 2, 3, 4, 5] + + +def test_mesh_filter_dataframe_cylindrical(): + """Test MeshFilter.get_pandas_dataframe with a CylindricalMesh.""" + mesh = openmc.CylindricalMesh( + r_grid=[0.0, 1.0, 2.0], + phi_grid=[0.0, math.pi], + z_grid=[0.0, 5.0, 10.0] + ) + + f = openmc.MeshFilter(mesh) + nr, nphi, nz = mesh.dimension # 2, 1, 2 + data_size = nr * nphi * nz + df = f.get_pandas_dataframe(data_size, stride=1) + + mesh_key = f'mesh {mesh.id}' + assert (mesh_key, 'r') in df.columns + assert (mesh_key, 'phi') in df.columns + assert (mesh_key, 'z') in df.columns + # Should NOT have x, y columns + assert (mesh_key, 'x') not in df.columns + assert (mesh_key, 'y') not in df.columns + assert len(df) == data_size + # r varies fastest + assert list(df[(mesh_key, 'r')][:nr]) == [1, 2] + + +def test_mesh_filter_dataframe_spherical(): + """Test MeshFilter.get_pandas_dataframe with a SphericalMesh.""" + mesh = openmc.SphericalMesh( + r_grid=[0.0, 1.0, 2.0, 3.0], + theta_grid=[0, math.pi], + phi_grid=[0, 2 * math.pi] + ) + + f = openmc.MeshFilter(mesh) + nr, ntheta, nphi = mesh.dimension # 3, 1, 1 + data_size = nr * ntheta * nphi + df = f.get_pandas_dataframe(data_size, stride=1) + + mesh_key = f'mesh {mesh.id}' + assert (mesh_key, 'r') in df.columns + assert (mesh_key, 'theta') in df.columns + assert (mesh_key, 'phi') in df.columns + assert (mesh_key, 'x') not in df.columns + assert len(df) == data_size + + +def test_mesh_filter_dataframe_rectilinear(): + """Test MeshFilter.get_pandas_dataframe with a RectilinearMesh.""" + mesh = openmc.RectilinearMesh() + mesh.x_grid = [0.0, 1.0, 2.0] + mesh.y_grid = [0.0, 1.0, 2.0, 3.0] + mesh.z_grid = [0.0, 5.0] + + f = openmc.MeshFilter(mesh) + nx, ny, nz = mesh.dimension # 2, 3, 1 + data_size = nx * ny * nz + df = f.get_pandas_dataframe(data_size, stride=1) + + mesh_key = f'mesh {mesh.id}' + assert (mesh_key, 'x') in df.columns + assert (mesh_key, 'y') in df.columns + assert (mesh_key, 'z') in df.columns + assert len(df) == data_size From 3ff6b59a491a11682b9cc9c9748b22005254e67d Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 25 Feb 2026 06:44:30 +0100 Subject: [PATCH 262/373] Allow Mesh.from_domain to use bounding boxes directly (#3828) --- openmc/mesh.py | 63 ++++++++++++++--------- tests/unit_tests/test_mesh_from_domain.py | 11 ++++ 2 files changed, 49 insertions(+), 25 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index 946b90fbf..3f0802d6b 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -1188,7 +1188,7 @@ class RegularMesh(StructuredMesh): @classmethod def from_domain( cls, - domain: HasBoundingBox, + domain: HasBoundingBox | BoundingBox, dimension: Sequence[int] | int = 1000, mesh_id: int | None = None, name: str = '' @@ -1197,10 +1197,12 @@ class RegularMesh(StructuredMesh): Parameters ---------- - domain : HasBoundingBox + domain : HasBoundingBox | openmc.BoundingBox The object passed in will be used as a template for this mesh. The bounding box of the property of the object passed will be used to - set the lower_left and upper_right and of the mesh instance + set the lower_left and upper_right and of the mesh instance. + Alternatively, a :class:`openmc.BoundingBox` can be passed + directly. dimension : Iterable of int | int The number of mesh cells in total or number of mesh cells in each direction (x, y, z). If a single integer is provided, the domain @@ -1217,21 +1219,26 @@ class RegularMesh(StructuredMesh): RegularMesh instance """ - if not hasattr(domain, 'bounding_box'): - raise TypeError("Domain must have a bounding_box property") + if isinstance(domain, BoundingBox): + bb = domain + elif hasattr(domain, 'bounding_box'): + bb = domain.bounding_box + else: + raise TypeError("Domain must be a BoundingBox or have a " + "bounding_box property") mesh = cls(mesh_id=mesh_id, name=name) - mesh.lower_left = domain.bounding_box[0] - mesh.upper_right = domain.bounding_box[1] + mesh.lower_left = bb[0] + mesh.upper_right = bb[1] if isinstance(dimension, int): cv.check_greater_than("dimension", dimension, 1, equality=True) # If a single integer is provided, divide the domain into that many # mesh cells with roughly equal lengths in each direction - ideal_cube_volume = domain.bounding_box.volume / dimension + ideal_cube_volume = bb.volume / dimension ideal_cube_size = ideal_cube_volume ** (1 / 3) dimension = [ max(1, int(round(side / ideal_cube_size))) - for side in domain.bounding_box.width + for side in bb.width ] mesh.dimension = dimension @@ -1904,7 +1911,7 @@ class CylindricalMesh(StructuredMesh): @classmethod def from_domain( cls, - domain: HasBoundingBox, + domain: HasBoundingBox | BoundingBox, dimension: Sequence[int] = (10, 10, 10), mesh_id: int | None = None, phi_grid_bounds: Sequence[float] = (0.0, 2*pi), @@ -1915,10 +1922,11 @@ class CylindricalMesh(StructuredMesh): Parameters ---------- - domain : HasBoundingBox + domain : HasBoundingBox | openmc.BoundingBox The object passed in will be used as a template for this mesh. The bounding box of the property of the object passed will be used to - set the r_grid, z_grid ranges. + set the r_grid, z_grid ranges. Alternatively, a + :class:`openmc.BoundingBox` can be passed directly. dimension : Iterable of int The number of equally spaced mesh cells in each direction (r_grid, phi_grid, z_grid) @@ -1939,11 +1947,13 @@ class CylindricalMesh(StructuredMesh): CylindricalMesh instance """ - if not hasattr(domain, 'bounding_box'): - raise TypeError("Domain must have a bounding_box property") - - # loaded once to avoid recalculating bounding box - cached_bb = domain.bounding_box + if isinstance(domain, BoundingBox): + cached_bb = domain + elif hasattr(domain, 'bounding_box'): + cached_bb = domain.bounding_box + else: + raise TypeError("Domain must be a BoundingBox or have a " + "bounding_box property") if enclose_domain: outer_radius = 0.5 * np.linalg.norm(cached_bb.width[:2]) @@ -2290,7 +2300,7 @@ class SphericalMesh(StructuredMesh): @classmethod def from_domain( cls, - domain: HasBoundingBox, + domain: HasBoundingBox | BoundingBox, dimension: Sequence[int] = (10, 10, 10), mesh_id: int | None = None, phi_grid_bounds: Sequence[float] = (0.0, 2*pi), @@ -2302,10 +2312,11 @@ class SphericalMesh(StructuredMesh): Parameters ---------- - domain : HasBoundingBox + domain : HasBoundingBox | openmc.BoundingBox The object passed in will be used as a template for this mesh. The bounding box of the property of the object passed will be used to - set the r_grid, phi_grid, and theta_grid ranges. + set the r_grid, phi_grid, and theta_grid ranges. Alternatively, a + :class:`openmc.BoundingBox` can be passed directly. dimension : Iterable of int The number of equally spaced mesh cells in each direction (r_grid, phi_grid, theta_grid). Spacing is in angular space (radians) for @@ -2330,11 +2341,13 @@ class SphericalMesh(StructuredMesh): SphericalMesh instance """ - if not hasattr(domain, 'bounding_box'): - raise TypeError("Domain must have a bounding_box property") - - # loaded once to avoid recalculating bounding box - cached_bb = domain.bounding_box + if isinstance(domain, BoundingBox): + cached_bb = domain + elif hasattr(domain, 'bounding_box'): + cached_bb = domain.bounding_box + else: + raise TypeError("Domain must be a BoundingBox or have a " + "bounding_box property") if enclose_domain: outer_radius = 0.5 * np.linalg.norm(cached_bb.width) diff --git a/tests/unit_tests/test_mesh_from_domain.py b/tests/unit_tests/test_mesh_from_domain.py index 5b1173126..2b02921b5 100644 --- a/tests/unit_tests/test_mesh_from_domain.py +++ b/tests/unit_tests/test_mesh_from_domain.py @@ -16,6 +16,17 @@ def test_reg_mesh_from_cell(): assert np.array_equal(mesh.upper_right, cell.bounding_box[1]) +def test_reg_mesh_from_bounding_box(): + """Tests a RegularMesh can be made from a BoundingBox directly.""" + bb = openmc.BoundingBox([-8, -7, -5], [12, 13, 15]) + + mesh = openmc.RegularMesh.from_domain(domain=bb, dimension=[7, 11, 13]) + assert isinstance(mesh, openmc.RegularMesh) + assert np.array_equal(mesh.dimension, (7, 11, 13)) + assert np.array_equal(mesh.lower_left, bb[0]) + assert np.array_equal(mesh.upper_right, bb[1]) + + def test_cylindrical_mesh_from_cell(): """Tests a CylindricalMesh can be made from a Cell and the specified dimensions are propagated through.""" From 5a85bd92f2d6f5054829cfbac7d660b734cca40f Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 25 Feb 2026 11:08:04 -0600 Subject: [PATCH 263/373] C++ formatting suggestions on PRs (#3829) --- .github/workflows/format-check.yml | 30 +++++++++++++++++++++++++++++- 1 file changed, 29 insertions(+), 1 deletion(-) diff --git a/.github/workflows/format-check.yml b/.github/workflows/format-check.yml index cef14ca2c..42b28b2cd 100644 --- a/.github/workflows/format-check.yml +++ b/.github/workflows/format-check.yml @@ -5,6 +5,12 @@ on: workflow_dispatch: pull_request: + types: + - opened + - synchronize + - reopened + - labeled + - unlabeled branches: - develop - master @@ -12,6 +18,9 @@ on: jobs: cpp-linter: runs-on: ubuntu-latest + permissions: + contents: read + pull-requests: write steps: - uses: actions/checkout@v4 - uses: cpp-linter/cpp-linter-action@v2 @@ -23,10 +32,29 @@ jobs: files-changed-only: true tidy-checks: '-*' version: '15' # clang-format version + format-review: ${{ github.event_name == 'pull_request' && contains(github.event.pull_request.labels.*.name, 'cpp-format-suggest') }} + passive-reviews: ${{ github.event_name == 'pull_request' && contains(github.event.pull_request.labels.*.name, 'cpp-format-suggest') }} file-annotations: true step-summary: true extensions: 'cpp,h' + - name: Comment with suggestion instructions + if: steps.linter.outputs.checks-failed > 0 && !contains(github.event.pull_request.labels.*.name, 'cpp-format-suggest') + uses: actions/github-script@v7 + with: + script: | + const {owner, repo} = context.repo; + const issue_number = context.payload.pull_request.number; + await github.rest.issues.createComment({ + owner, + repo, + issue_number, + body: "C++ formatting checks failed. Add the `cpp-format-suggest` label to this PR for inline formatting suggestions on the next run." + }); + - name: Failure Check if: steps.linter.outputs.checks-failed > 0 - run: echo "Some files failed the formatting check! See job summary and file annotations for more info" && exit 1 + run: | + echo "Some files failed the formatting check." + echo "See job summary and file annotations for details." + exit 1 From c0427dd40ad419e2cde38dfc8491d6437f64caee Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 25 Feb 2026 22:01:33 +0200 Subject: [PATCH 264/373] Resolve conflict with weight windows and global russian roulette (#3751) Co-authored-by: Patrick Shriwise --- include/openmc/physics_common.h | 4 + include/openmc/weight_windows.h | 33 +- src/physics.cpp | 28 +- src/physics_common.cpp | 16 + src/physics_mg.cpp | 28 +- src/random_ray/flat_source_domain.cpp | 2 +- src/settings.cpp | 7 + src/weight_windows.cpp | 234 +++++----- .../survival_biasing/__init__.py | 0 .../survival_biasing/inputs_true.dat | 68 +++ .../survival_biasing/results_true.dat | 1 + .../weightwindows/survival_biasing/test.py | 81 ++++ .../weightwindows/survival_biasing/ww_n.txt | 400 ++++++++++++++++++ 13 files changed, 748 insertions(+), 154 deletions(-) create mode 100644 tests/regression_tests/weightwindows/survival_biasing/__init__.py create mode 100644 tests/regression_tests/weightwindows/survival_biasing/inputs_true.dat create mode 100644 tests/regression_tests/weightwindows/survival_biasing/results_true.dat create mode 100644 tests/regression_tests/weightwindows/survival_biasing/test.py create mode 100644 tests/regression_tests/weightwindows/survival_biasing/ww_n.txt diff --git a/include/openmc/physics_common.h b/include/openmc/physics_common.h index e38a3c7f8..b0e395c1e 100644 --- a/include/openmc/physics_common.h +++ b/include/openmc/physics_common.h @@ -13,5 +13,9 @@ namespace openmc { //! \param[in] weight_survive Weight assigned to particles that survive void russian_roulette(Particle& p, double weight_survive); +//! \brief Performs the global russian roulette operation on a particle +//! \param[in,out] p Particle object +void apply_russian_roulette(Particle& p); + } // namespace openmc #endif // OPENMC_PHYSICS_COMMON_H diff --git a/include/openmc/weight_windows.h b/include/openmc/weight_windows.h index 97abcfe82..42846f9d1 100644 --- a/include/openmc/weight_windows.h +++ b/include/openmc/weight_windows.h @@ -25,17 +25,6 @@ enum class WeightWindowUpdateMethod { MAGIC, FW_CADIS }; constexpr double DEFAULT_WEIGHT_CUTOFF {1.0e-38}; // default low weight cutoff -//============================================================================== -// Non-member functions -//============================================================================== - -//! Apply weight windows to a particle -//! \param[in] p Particle to apply weight windows to -void apply_weight_windows(Particle& p); - -//! Free memory associated with weight windows -void free_memory_weight_windows(); - //============================================================================== // Global variables //============================================================================== @@ -137,7 +126,7 @@ public: //! Retrieve the weight window for a particle //! \param[in] p Particle to get weight window for - WeightWindow get_weight_window(const Particle& p) const; + std::pair get_weight_window(const Particle& p) const; std::array bounds_size() const; @@ -236,6 +225,26 @@ public: double ratio_ {5.0}; // search_weight_window(const Particle& p); + //! Finalize variance reduction objects after all inputs have been read void finalize_variance_reduction(); diff --git a/src/physics.cpp b/src/physics.cpp index c9737205c..72b4a6611 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -64,8 +64,17 @@ void collision(Particle& p) fatal_error("Unsupported particle PDG for collision sampling."); } - if (settings::weight_window_checkpoint_collision) - apply_weight_windows(p); + if (settings::weight_windows_on) { + auto [ww_found, ww] = search_weight_window(p); + if (!ww_found && p.type() == ParticleType::neutron()) { + // if the weight window is not valid, apply russian roulette for neutrons + // (regardless of weight window collision checkpoint setting) + apply_russian_roulette(p); + } else if (settings::weight_window_checkpoint_collision) { + // if collision checkpointing is on, apply weight window + apply_weight_window(p, ww); + } + } // Kill particle if energy falls below cutoff int type = p.type().transport_index(); @@ -156,18 +165,9 @@ void sample_neutron_reaction(Particle& p) advance_prn_seed(data::nuclides.size(), &p.seeds(STREAM_URR_PTABLE)); } - // Play russian roulette if survival biasing is turned on - if (settings::survival_biasing) { - // if survival normalization is on, use normalized weight cutoff and - // normalized weight survive - if (settings::survival_normalization) { - if (p.wgt() < settings::weight_cutoff * p.wgt_born()) { - russian_roulette(p, settings::weight_survive * p.wgt_born()); - } - } else if (p.wgt() < settings::weight_cutoff) { - russian_roulette(p, settings::weight_survive); - } - } + // Play russian roulette if there are no weight windows + if (!settings::weight_windows_on) + apply_russian_roulette(p); } void create_fission_sites(Particle& p, int i_nuclide, const Reaction& rx) diff --git a/src/physics_common.cpp b/src/physics_common.cpp index e25ae6b97..10760ce2d 100644 --- a/src/physics_common.cpp +++ b/src/physics_common.cpp @@ -18,4 +18,20 @@ void russian_roulette(Particle& p, double weight_survive) } } +void apply_russian_roulette(Particle& p) +{ + // Exit if survival biasing is turned off + if (!settings::survival_biasing) + return; + + // if survival normalization is on, use normalized weight cutoff and + // normalized weight survive + if (settings::survival_normalization) { + if (p.wgt() < settings::weight_cutoff * p.wgt_born()) { + russian_roulette(p, settings::weight_survive * p.wgt_born()); + } + } else if (p.wgt() < settings::weight_cutoff) { + russian_roulette(p, settings::weight_survive); + } +} } // namespace openmc diff --git a/src/physics_mg.cpp b/src/physics_mg.cpp index 32ae10a60..6991c7365 100644 --- a/src/physics_mg.cpp +++ b/src/physics_mg.cpp @@ -32,8 +32,17 @@ void collision_mg(Particle& p) // Sample the reaction type sample_reaction(p); - if (settings::weight_window_checkpoint_collision) - apply_weight_windows(p); + if (settings::weight_windows_on) { + auto [ww_found, ww] = search_weight_window(p); + if (!ww_found && p.type() == ParticleType::neutron()) { + // if the weight window is not valid, apply russian roulette + // (regardless of weight window collision checkpoint setting) + apply_russian_roulette(p); + } else if (settings::weight_window_checkpoint_collision) { + // if collision checkpointing is on, apply weight window + apply_weight_window(p, ww); + } + } // Display information about collision if ((settings::verbosity >= 10) || p.trace()) { @@ -67,18 +76,9 @@ void sample_reaction(Particle& p) // Sample a scattering event to determine the energy of the exiting neutron scatter(p); - // Play Russian roulette if survival biasing is turned on - if (settings::survival_biasing) { - // if survival normalization is applicable, use normalized weight cutoff and - // normalized weight survive - if (settings::survival_normalization) { - if (p.wgt() < settings::weight_cutoff * p.wgt_born()) { - russian_roulette(p, settings::weight_survive * p.wgt_born()); - } - } else if (p.wgt() < settings::weight_cutoff) { - russian_roulette(p, settings::weight_survive); - } - } + // Play russian roulette if there are no weight windows + if (!settings::weight_windows_on) + apply_russian_roulette(p); } void scatter(Particle& p) diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index b881ced71..1a6e7c0be 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -843,7 +843,7 @@ void FlatSourceDomain::output_to_vtk() const voxel_positions[z * Ny * Nx + y * Nx + x] = sample; if (variance_reduction::weight_windows.size() == 1) { - WeightWindow ww = + auto [ww_found, ww] = variance_reduction::weight_windows[0]->get_weight_window(p); float weight = ww.lower_weight; weight_windows[z * Ny * Nx + y * Nx + x] = weight; diff --git a/src/settings.cpp b/src/settings.cpp index b6a9ab953..ee8edd4a5 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -1266,6 +1266,13 @@ void read_settings_xml(pugi::xml_node root) } } + if (weight_windows_on) { + if (!weight_window_checkpoint_surface && + !weight_window_checkpoint_collision) + fatal_error( + "Weight Windows are enabled but there are no valid checkpoints."); + } + if (check_for_node(root, "use_decay_photons")) { settings::use_decay_photons = get_node_value_bool(root, "use_decay_photons"); diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index c05169132..c00872e56 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -44,108 +44,6 @@ openmc::vector> weight_windows_generators; } // namespace variance_reduction -//============================================================================== -// Non-member functions -//============================================================================== - -void apply_weight_windows(Particle& p) -{ - if (!settings::weight_windows_on) - return; - - // WW on photon and neutron only - if (!p.type().is_neutron() && !p.type().is_photon()) - return; - - // skip dead or no energy - if (p.E() <= 0 || !p.alive()) - return; - - bool in_domain = false; - // TODO: this is a linear search - should do something more clever - WeightWindow weight_window; - for (const auto& ww : variance_reduction::weight_windows) { - weight_window = ww->get_weight_window(p); - if (weight_window.is_valid()) - break; - } - - // If particle has not yet had its birth weight window value set, set it to - // the current weight window (or 1.0 if not born in a weight window). - if (p.wgt_ww_born() == -1.0) { - if (weight_window.is_valid()) { - p.wgt_ww_born() = - (weight_window.lower_weight + weight_window.upper_weight) / 2; - } else { - p.wgt_ww_born() = 1.0; - } - } - - // particle is not in any of the ww domains, do nothing - if (!weight_window.is_valid()) - return; - - // Normalize weight windows based on particle's starting weight - // and the value of the weight window the particle was born in. - weight_window.scale(p.wgt_born() / p.wgt_ww_born()); - - // get the paramters - double weight = p.wgt(); - - // first check to see if particle should be killed for weight cutoff - if (p.wgt() < weight_window.weight_cutoff) { - p.wgt() = 0.0; - return; - } - - // check if particle is far above current weight window - // only do this if the factor is not already set on the particle and a - // maximum lower bound ratio is specified - if (p.ww_factor() == 0.0 && weight_window.max_lb_ratio > 1.0 && - p.wgt() > weight_window.lower_weight * weight_window.max_lb_ratio) { - p.ww_factor() = - p.wgt() / (weight_window.lower_weight * weight_window.max_lb_ratio); - } - - // move weight window closer to the particle weight if needed - if (p.ww_factor() > 1.0) - weight_window.scale(p.ww_factor()); - - // if particle's weight is above the weight window split until they are within - // the window - if (weight > weight_window.upper_weight) { - // do not further split the particle if above the limit - if (p.n_split() >= settings::max_history_splits) - return; - - double n_split = std::ceil(weight / weight_window.upper_weight); - double max_split = weight_window.max_split; - n_split = std::min(n_split, max_split); - - p.n_split() += n_split; - - // Create secondaries and divide weight among all particles - int i_split = std::round(n_split); - for (int l = 0; l < i_split - 1; l++) { - p.split(weight / n_split); - } - // remaining weight is applied to current particle - p.wgt() = weight / n_split; - - } else if (weight <= weight_window.lower_weight) { - // if the particle weight is below the window, play Russian roulette - double weight_survive = - std::min(weight * weight_window.max_split, weight_window.survival_weight); - russian_roulette(p, weight_survive); - } // else particle is in the window, continue as normal -} - -void free_memory_weight_windows() -{ - variance_reduction::ww_map.clear(); - variance_reduction::weight_windows.clear(); -} - //============================================================================== // WeightWindowSettings implementation //============================================================================== @@ -375,27 +273,28 @@ void WeightWindows::set_mesh(const Mesh* mesh) set_mesh(model::mesh_map[mesh->id_]); } -WeightWindow WeightWindows::get_weight_window(const Particle& p) const +std::pair WeightWindows::get_weight_window( + const Particle& p) const { // check for particle type if (particle_type_ != p.type()) { - return {}; + return {false, {}}; } + // particle energy + double E = p.E(); + + // check to make sure energy is in range, expects sorted energy values + if (E < energy_bounds_.front() || E > energy_bounds_.back()) + return {false, {}}; + // Get mesh index for particle's position const auto& mesh = this->mesh(); int mesh_bin = mesh->get_bin(p.r()); // particle is outside the weight window mesh if (mesh_bin < 0) - return {}; - - // particle energy - double E = p.E(); - - // check to make sure energy is in range, expects sorted energy values - if (E < energy_bounds_.front() || E > energy_bounds_.back()) - return {}; + return {false, {}}; // get the mesh bin in energy group int energy_bin = @@ -410,7 +309,7 @@ WeightWindow WeightWindows::get_weight_window(const Particle& p) const ww.max_lb_ratio = max_lb_ratio_; ww.max_split = max_split_; ww.weight_cutoff = weight_cutoff_; - return ww; + return {true, ww}; } std::array WeightWindows::bounds_size() const @@ -1023,6 +922,115 @@ void WeightWindowsGenerator::update() const // Non-member functions //============================================================================== +std::pair search_weight_window(const Particle& p) +{ + // TODO: this is a linear search - should do something more clever + for (const auto& ww : variance_reduction::weight_windows) { + auto [ww_found, weight_window] = ww->get_weight_window(p); + if (ww_found) + return {true, weight_window}; + } + return {false, {}}; +} + +void apply_weight_windows(Particle& p) +{ + if (!settings::weight_windows_on) + return; + + // WW on photon and neutron only + if (!p.type().is_neutron() && !p.type().is_photon()) + return; + + // skip dead or no energy + if (p.E() <= 0 || !p.alive()) + return; + + auto [ww_found, ww] = search_weight_window(p); + if (ww_found && ww.is_valid()) { + apply_weight_window(p, ww); + } else { + if (p.wgt_ww_born() == -1.0) + p.wgt_ww_born() = 1.0; + } +} + +void apply_weight_window(Particle& p, WeightWindow weight_window) +{ + if (!weight_window.is_valid()) + return; + + // skip dead or no energy + if (p.E() <= 0 || !p.alive()) + return; + + // If particle has not yet had its birth weight window value set, set it to + // the current weight window. + if (p.wgt_ww_born() == -1.0) + p.wgt_ww_born() = + (weight_window.lower_weight + weight_window.upper_weight) / 2; + + // Normalize weight windows based on particle's starting weight + // and the value of the weight window the particle was born in. + weight_window.scale(p.wgt_born() / p.wgt_ww_born()); + + // get the paramters + double weight = p.wgt(); + + // first check to see if particle should be killed for weight cutoff + if (p.wgt() < weight_window.weight_cutoff) { + p.wgt() = 0.0; + return; + } + + // check if particle is far above current weight window + // only do this if the factor is not already set on the particle and a + // maximum lower bound ratio is specified + if (p.ww_factor() == 0.0 && weight_window.max_lb_ratio > 1.0 && + p.wgt() > weight_window.lower_weight * weight_window.max_lb_ratio) { + p.ww_factor() = + p.wgt() / (weight_window.lower_weight * weight_window.max_lb_ratio); + } + + // move weight window closer to the particle weight if needed + if (p.ww_factor() > 1.0) + weight_window.scale(p.ww_factor()); + + // if particle's weight is above the weight window split until they are within + // the window + if (weight > weight_window.upper_weight) { + // do not further split the particle if above the limit + if (p.n_split() >= settings::max_history_splits) + return; + + double n_split = std::ceil(weight / weight_window.upper_weight); + double max_split = weight_window.max_split; + n_split = std::min(n_split, max_split); + + p.n_split() += n_split; + + // Create secondaries and divide weight among all particles + int i_split = std::round(n_split); + for (int l = 0; l < i_split - 1; l++) { + p.split(weight / n_split); + } + // remaining weight is applied to current particle + p.wgt() = weight / n_split; + + } else if (weight <= weight_window.lower_weight) { + // if the particle weight is below the window, play Russian roulette + double weight_survive = + std::min(weight * weight_window.max_split, weight_window.survival_weight); + russian_roulette(p, weight_survive); + } // else particle is in the window, continue as normal +} + +void free_memory_weight_windows() +{ + variance_reduction::ww_map.clear(); + variance_reduction::weight_windows.clear(); +} + void finalize_variance_reduction() { for (const auto& wwg : variance_reduction::weight_windows_generators) { diff --git a/tests/regression_tests/weightwindows/survival_biasing/__init__.py b/tests/regression_tests/weightwindows/survival_biasing/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/weightwindows/survival_biasing/inputs_true.dat b/tests/regression_tests/weightwindows/survival_biasing/inputs_true.dat new file mode 100644 index 000000000..d5aa135d4 --- /dev/null +++ b/tests/regression_tests/weightwindows/survival_biasing/inputs_true.dat @@ -0,0 +1,68 @@ + + + + + + + + + + + + + + + + + + + + + + + fixed source + 50 + 5 + + + + 0.01 1.0 + + + + + + + 14100000.0 1.0 + + + true + + 1 + neutron + 0.46135961568957096 0.2874485390202603 0.13256013950494605 0.052765209609807295 0.020958440832685638 0.006317250035749876 0.002627037175682506 0.00030032343592437284 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.4611178493390162 0.28624862560842024 0.13999870622621136 0.05508479408959756 0.018281241958254993 0.0055577764872361555 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+ + + + + 1 + + + 1 + flux + + + diff --git a/tests/regression_tests/weightwindows/survival_biasing/results_true.dat b/tests/regression_tests/weightwindows/survival_biasing/results_true.dat new file mode 100644 index 000000000..b457a245c --- /dev/null +++ b/tests/regression_tests/weightwindows/survival_biasing/results_true.dat @@ -0,0 +1 @@ +386e507008ed3c72c6e1a101aafc01cfaaff2c0b10555558d1eab6332441f7b17264b55002d721151bac2f3e7c1a8aac4c5ed243f5270533d171850f985206ed \ No newline at end of file diff --git a/tests/regression_tests/weightwindows/survival_biasing/test.py b/tests/regression_tests/weightwindows/survival_biasing/test.py new file mode 100644 index 000000000..92604e338 --- /dev/null +++ b/tests/regression_tests/weightwindows/survival_biasing/test.py @@ -0,0 +1,81 @@ +import pytest +import numpy as np + +import openmc +from openmc.stats import Discrete, Point + +from tests.testing_harness import HashedPyAPITestHarness + + +@pytest.fixture +def model(): + # Material + w = openmc.Material(name='Tungsten') + w.add_element('W', 1.0) + w.set_density('g/cm3', 19.25) + + materials = openmc.Materials([w]) + + # Geometry surfaces + x0 = openmc.XPlane(x0=0.0, boundary_type='reflective') + x1 = openmc.XPlane(x0=160.0, boundary_type='vacuum') + y0 = openmc.YPlane(y0=0.0, boundary_type='reflective') + y1 = openmc.YPlane(y0=160.0, boundary_type='reflective') + z0 = openmc.ZPlane(z0=0.0, boundary_type='reflective') + z1 = openmc.ZPlane(z0=160.0, boundary_type='reflective') + + region = +x0 & -x1 & +y0 & -y1 & +z0 & -z1 + cell = openmc.Cell(region=region, fill=w) + root = openmc.Universe(cells=[cell]) + geometry = openmc.Geometry(root) + + # Source: planar on x=0, mono-directional along +x, 14.1 MeV neutrons + space = openmc.stats.CartesianIndependent( + openmc.stats.Discrete([0.01], [1.0]), + openmc.stats.Uniform(0.0, 160.0), + openmc.stats.Uniform(0.0, 160.0), + ) + angle = openmc.stats.Monodirectional((1.0, 0.0, 0.0)) + energy = openmc.stats.Discrete([14.1e6], [1.0]) + + source = openmc.Source(space=space, angle=angle, energy=energy) + + settings = openmc.Settings() + settings.run_mode = 'fixed source' + settings.batches = 5 + settings.particles = 50 + settings.source = source + + model = openmc.Model(geometry=geometry, materials=materials, settings=settings) + + # Mesh tally: 1 cm voxels, flux only + mesh = openmc.RegularMesh() + mesh.dimension = (20, 20, 1) + mesh.lower_left = (0.0, 0.0, 0.0) + mesh.upper_right = (160.0, 160.0, 160.0) + + mesh_filter = openmc.MeshFilter(mesh) + flux_tally = openmc.Tally(name='flux') + flux_tally.filters = [mesh_filter] + flux_tally.scores = ['flux'] + tallies = openmc.Tallies([flux_tally]) + model.tallies = tallies + + lower_ww_bounds = np.loadtxt('ww_n.txt') + + weight_windows = openmc.WeightWindows(mesh, + lower_ww_bounds, + upper_bound_ratio=5.0, + particle_type='neutron') + + model.settings.weight_windows = weight_windows + model.settings.weight_window_checkpoints = {'surface': True, + 'collision': True} + model.settings.survival_biasing = True + + return model + + +def test_weight_windows_with_survival_biasing(model): + harness = HashedPyAPITestHarness('statepoint.5.h5', model) + harness.main() diff --git a/tests/regression_tests/weightwindows/survival_biasing/ww_n.txt b/tests/regression_tests/weightwindows/survival_biasing/ww_n.txt new file mode 100644 index 000000000..aea1ff132 --- /dev/null +++ b/tests/regression_tests/weightwindows/survival_biasing/ww_n.txt @@ -0,0 +1,400 @@ +4.613596156895709566e-01 +4.611178493390161726e-01 +4.629495791306331709e-01 +4.577259875047255400e-01 +4.739762983490318216e-01 +4.756019909855827565e-01 +4.765919947193469342e-01 +4.693487369606823001e-01 +4.538724931023336850e-01 +4.525844475322012284e-01 +4.482467985982804271e-01 +4.875748950139486837e-01 +5.000000000000000000e-01 +4.770639768898417565e-01 +4.864198865928451299e-01 +4.307755159245372223e-01 +4.363132402495602524e-01 +4.592628723821899905e-01 +4.574378998400603913e-01 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+-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 +-1.000000000000000000e+00 From 2a38dc11ec17d07c84f0d17bf8bcf6e8be398adc Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 25 Feb 2026 23:04:00 +0200 Subject: [PATCH 265/373] Do not fail CI when coveralls.io is not available. (#3835) --- .github/workflows/ci.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index b5b7f3a87..d0382d8d6 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -210,6 +210,7 @@ jobs: parallel: true flag-name: C++ and Python path-to-lcov: coverage.lcov + fail-on-error: false coverage: needs: [filter-changes, main] @@ -222,6 +223,7 @@ jobs: with: github-token: ${{ secrets.GITHUB_TOKEN }} parallel-finished: true + fail-on-error: false ci-pass: needs: [filter-changes, main, coverage] From 54c8e3d6eb5e5b58e11695ae7f2101b96c7f065c Mon Sep 17 00:00:00 2001 From: John Tramm Date: Wed, 25 Feb 2026 17:12:18 -0600 Subject: [PATCH 266/373] Speedup CI and Improve Reproducibility Across Compilers (#3823) Co-authored-by: John Tramm Co-authored-by: Paul Romano --- AGENTS.md | 2 +- CMakeLists.txt | 38 ++++++++++++++++++ docs/source/devguide/tests.rst | 11 +++-- docs/source/usersguide/install.rst | 19 ++++++++- include/openmc/output.h | 2 + openmc/lib/__init__.py | 3 ++ src/output.cpp | 11 +++++ tests/conftest.py | 64 ++++++++++++++++++++++++++++++ tools/ci/gha-install.py | 7 +++- 9 files changed, 150 insertions(+), 7 deletions(-) diff --git a/AGENTS.md b/AGENTS.md index 575a693c7..d24eb68da 100644 --- a/AGENTS.md +++ b/AGENTS.md @@ -184,7 +184,7 @@ def test_my_feature(): harness.main() ``` -**Workflow**: Create `test.py` and `__init__.py` in `tests/regression_tests/my_test/`, run `pytest --update` to generate reference files (`inputs_true.dat`, `results_true.dat`, etc.), then verify with `pytest` without `--update`. Test results should be generated with a debug build (`-DCMAKE_BUILD_TYPE=Debug`) +**Workflow**: Create `test.py` and `__init__.py` in `tests/regression_tests/my_test/`, run `pytest --update` to generate reference files (`inputs_true.dat`, `results_true.dat`, etc.), then verify with `pytest` without `--update`. Test results should be generated with `-DOPENMC_ENABLE_STRICT_FP=on` to ensure reproducibility across platforms and optimization levels. **Critical**: When modifying OpenMC code, regenerate affected test references with `pytest --update` and commit updated reference files. diff --git a/CMakeLists.txt b/CMakeLists.txt index 5e6a64761..10867384b 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -38,6 +38,7 @@ option(OPENMC_USE_LIBMESH "Enable support for libMesh unstructured mesh tall option(OPENMC_USE_MPI "Enable MPI" OFF) option(OPENMC_USE_UWUW "Enable UWUW" OFF) option(OPENMC_FORCE_VENDORED_LIBS "Explicitly use submodules defined in 'vendor'" OFF) +option(OPENMC_ENABLE_STRICT_FP "Enable strict FP flags to improve test portability" OFF) message(STATUS "OPENMC_USE_OPENMP ${OPENMC_USE_OPENMP}") message(STATUS "OPENMC_BUILD_TESTS ${OPENMC_BUILD_TESTS}") @@ -48,6 +49,7 @@ message(STATUS "OPENMC_USE_LIBMESH ${OPENMC_USE_LIBMESH}") message(STATUS "OPENMC_USE_MPI ${OPENMC_USE_MPI}") message(STATUS "OPENMC_USE_UWUW ${OPENMC_USE_UWUW}") message(STATUS "OPENMC_FORCE_VENDORED_LIBS ${OPENMC_FORCE_VENDORED_LIBS}") +message(STATUS "OPENMC_ENABLE_STRICT_FP ${OPENMC_ENABLE_STRICT_FP}") # Warnings for deprecated options foreach(OLD_OPT IN ITEMS "openmp" "profile" "coverage" "dagmc" "libmesh") @@ -89,6 +91,19 @@ if(NOT CMAKE_BUILD_TYPE) set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build" FORCE) endif() +#=============================================================================== +# When STRICT_FP is enabled, remove NDEBUG from RelWithDebInfo flags so that +# assert() remains active. CMake normally adds -DNDEBUG for both Release and +# RelWithDebInfo, which disables C/C++ assert() statements. +#=============================================================================== + +if(OPENMC_ENABLE_STRICT_FP) + foreach(FLAG_VAR CMAKE_CXX_FLAGS_RELWITHDEBINFO CMAKE_C_FLAGS_RELWITHDEBINFO) + string(REPLACE "-DNDEBUG" "" ${FLAG_VAR} "${${FLAG_VAR}}") + string(REPLACE "/DNDEBUG" "" ${FLAG_VAR} "${${FLAG_VAR}}") + endforeach() +endif() + #=============================================================================== # OpenMP for shared-memory parallelism (and GPU support some day!) #=============================================================================== @@ -193,6 +208,26 @@ endif() # Set compile/link flags based on which compiler is being used #=============================================================================== +# When OPENMC_ENABLE_STRICT_FP is enabled, disable compiler optimizations that change +# floating-point results relative to -O0, improving cross-platform and +# cross-optimization-level reproducibility for regression testing: +# -ffp-contract=off Prevents FMA contraction (fused multiply-add changes rounding) +# -fno-builtin Prevents replacing math function calls (pow, exp, log, etc.) +# with builtin versions that may differ from libm +# By default (OFF), the compiler is free to use all optimizations for best +# performance. +if(OPENMC_ENABLE_STRICT_FP) + include(CheckCXXCompilerFlag) + check_cxx_compiler_flag(-ffp-contract=off SUPPORTS_FP_CONTRACT_OFF) + if(SUPPORTS_FP_CONTRACT_OFF) + list(APPEND cxxflags -ffp-contract=off) + endif() + check_cxx_compiler_flag(-fno-builtin SUPPORTS_NO_BUILTIN) + if(SUPPORTS_NO_BUILTIN) + list(APPEND cxxflags -fno-builtin) + endif() +endif() + # Skip for Visual Studio which has its own configurations through GUI if(NOT MSVC) @@ -539,6 +574,9 @@ endif() if (OPENMC_ENABLE_COVERAGE) target_compile_definitions(libopenmc PRIVATE COVERAGEBUILD) endif() +if (OPENMC_ENABLE_STRICT_FP) + target_compile_definitions(libopenmc PRIVATE OPENMC_ENABLE_STRICT_FP) +endif() #=============================================================================== # openmc executable diff --git a/docs/source/devguide/tests.rst b/docs/source/devguide/tests.rst index f2e39441a..8627cbde2 100644 --- a/docs/source/devguide/tests.rst +++ b/docs/source/devguide/tests.rst @@ -37,6 +37,9 @@ Prerequisites - Some tests require `NJOY `_ to preprocess cross section data. The test suite assumes that you have an ``njoy`` executable available on your :envvar:`PATH`. +- OpenMC should be compiled with ``-DOPENMC_ENABLE_STRICT_FP=on`` to ensure + reproducible floating-point results across platforms and optimization levels. + Without this flag, regression tests may not match reference values. Running Tests ------------- @@ -67,9 +70,11 @@ make sure you have satisfied all the prerequisites above. After you have done that, consider the following: - When building OpenMC, make sure you run CMake with - ``-DCMAKE_BUILD_TYPE=Debug``. Building with a release build will result in - some test failures due to differences in which compiler optimizations are - used. + ``-DOPENMC_ENABLE_STRICT_FP=on``. This prevents the compiler from applying + floating-point optimizations (such as replacing math library calls with + builtins or contracting multiply-add into FMA instructions) that can produce + bit-level differences across platforms and optimization levels. Any + ``CMAKE_BUILD_TYPE`` can be used. - Because tallies involve the sum of many floating point numbers, the non-associativity of floating point numbers can result in different answers especially when the number of threads is high (different order of operations). diff --git a/docs/source/usersguide/install.rst b/docs/source/usersguide/install.rst index 64d480179..1f9a07b80 100644 --- a/docs/source/usersguide/install.rst +++ b/docs/source/usersguide/install.rst @@ -383,6 +383,20 @@ OPENMC_USE_MPI options, please see the `FindMPI.cmake documentation `_. +.. _cmake_strict_fp: + +OPENMC_ENABLE_STRICT_FP + Disables compiler optimizations that change floating-point results relative to + unoptimized builds, improving cross-platform and cross-optimization-level + reproducibility. This disables FMA contraction (``-ffp-contract=off``) and + compiler builtin replacements of math functions like ``pow``, ``exp``, ``log`` + (``-fno-builtin``). It also keeps C/C++ assertions active by removing the + ``-DNDEBUG`` flag from ``RelWithDebInfo`` builds. Without this flag, these + optimizations can produce bit-level differences across platforms, compilers, + and optimization levels. This option should be used when running the test + suite. By default (off), the compiler is free to use all optimizations for + best performance. (Default: off) + OPENMC_FORCE_VENDORED_LIBS Forces OpenMC to use the submodules located in the vendor directory, as opposed to searching the system for already installed versions of those @@ -415,7 +429,10 @@ Release RelWithDebInfo (Default if no type is specified.) Enable optimization and debug. On most - platforms/compilers, this is equivalent to `-O2 -g`. + platforms/compilers, this is equivalent to `-O2 -g`. When + :ref:`OPENMC_ENABLE_STRICT_FP ` is enabled, OpenMC removes the + ``-DNDEBUG`` flag that CMake normally adds for this build type, so that + C/C++ assertions remain active. Example of configuring for Debug mode: diff --git a/include/openmc/output.h b/include/openmc/output.h index 940ea78ce..7fcaa81ba 100644 --- a/include/openmc/output.h +++ b/include/openmc/output.h @@ -10,6 +10,8 @@ namespace openmc { +extern "C" const bool STRICT_FP_ENABLED; + //! \brief Display the main title banner as well as information about the //! program developers, version, and date/time which the problem was run. void title(); diff --git a/openmc/lib/__init__.py b/openmc/lib/__init__.py index d2a794eb1..9b135370f 100644 --- a/openmc/lib/__init__.py +++ b/openmc/lib/__init__.py @@ -49,6 +49,9 @@ def _libmesh_enabled(): def _uwuw_enabled(): return c_bool.in_dll(_dll, "UWUW_ENABLED").value +def _strict_fp_enabled(): + return c_bool.in_dll(_dll, "STRICT_FP_ENABLED").value + from .error import * from .core import * diff --git a/src/output.cpp b/src/output.cpp index 8f9802bb9..e10e47266 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -44,6 +44,12 @@ namespace openmc { +#ifdef OPENMC_ENABLE_STRICT_FP +const bool STRICT_FP_ENABLED = true; +#else +const bool STRICT_FP_ENABLED = false; +#endif + //============================================================================== void title() @@ -317,6 +323,7 @@ void print_build_info() std::string coverage(n); std::string mcpl(n); std::string uwuw(n); + std::string strict_fp(n); #ifdef PHDF5 phdf5 = y; @@ -345,6 +352,9 @@ void print_build_info() #ifdef OPENMC_UWUW_ENABLED uwuw = y; #endif +#ifdef OPENMC_ENABLE_STRICT_FP + strict_fp = y; +#endif // Wraps macro variables in quotes #define STRINGIFY(x) STRINGIFY2(x) @@ -363,6 +373,7 @@ void print_build_info() fmt::print("Coverage testing: {}\n", coverage); fmt::print("Profiling flags: {}\n", profiling); fmt::print("UWUW support: {}\n", uwuw); + fmt::print("Strict FP: {}\n", strict_fp); } } diff --git a/tests/conftest.py b/tests/conftest.py index 71dd5ebf5..8dda9f756 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,9 +1,51 @@ import os +import hashlib import pytest import openmc +import openmc.lib from tests.regression_tests import config as regression_config +# MD5 hash of the official NNDC HDF5 cross_sections.xml file. +# Generated via: md5sum /path/to/nndc_hdf5/cross_sections.xml +_NNDC_XS_MD5 = "2d00773012eda670bc9f95d96a31c989" + +# Collected during pytest_configure, displayed at start and end of session +_environment_warnings = [] + + +def _check_build_environment(): + """Check STRICT_FP and cross section data, collecting any warnings.""" + if not openmc.lib._strict_fp_enabled(): + _environment_warnings.append( + "OpenMC was NOT built with -DOPENMC_ENABLE_STRICT_FP=on. " + "Regression test results may not match reference values due to " + "compiler floating-point optimizations. Rebuild with " + "-DOPENMC_ENABLE_STRICT_FP=on for reproducible results." + ) + + xs_path = os.environ.get("OPENMC_CROSS_SECTIONS") + if not xs_path: + _environment_warnings.append( + "OPENMC_CROSS_SECTIONS environment variable is not set. " + "Regression tests require the NNDC HDF5 cross section data." + ) + elif not os.path.isfile(xs_path): + _environment_warnings.append( + f"OPENMC_CROSS_SECTIONS ({xs_path}) is not a valid file path. " + "Regression tests require the NNDC HDF5 cross section data." + ) + else: + with open(xs_path, "rb") as f: + md5 = hashlib.md5(f.read()).hexdigest() + if md5 != _NNDC_XS_MD5: + _environment_warnings.append( + f"OPENMC_CROSS_SECTIONS ({xs_path}) does not match the " + "official NNDC HDF5 dataset. Regression tests expect the " + "NNDC data; results may differ with other cross section " + "libraries." + ) + def pytest_addoption(parser): parser.addoption('--exe') @@ -21,6 +63,28 @@ def pytest_configure(config): if config.getoption(opt) is not None: regression_config[opt] = config.getoption(opt) + _check_build_environment() + + +def _print_environment_warnings(terminalreporter): + """Print environment warnings as a visible section.""" + if _environment_warnings: + terminalreporter.section("OpenMC Environment Warnings") + for msg in _environment_warnings: + terminalreporter.line(f"WARNING: {msg}", yellow=True) + terminalreporter.line("") + + +def pytest_sessionstart(session): + """Print environment warnings at the start of the test session.""" + _print_environment_warnings(session.config.pluginmanager.get_plugin( + "terminalreporter")) + + +def pytest_terminal_summary(terminalreporter, exitstatus, config): + """Reprint environment warnings at the end so they aren't missed.""" + _print_environment_warnings(terminalreporter) + @pytest.fixture def run_in_tmpdir(tmpdir): diff --git a/tools/ci/gha-install.py b/tools/ci/gha-install.py index 1cc792f8d..5488b9547 100644 --- a/tools/ci/gha-install.py +++ b/tools/ci/gha-install.py @@ -9,8 +9,8 @@ def install(omp=False, mpi=False, phdf5=False, dagmc=False, libmesh=False): os.mkdir('build') os.chdir('build') - # Build in debug mode by default with support for MCPL - cmake_cmd = ['cmake', '-DCMAKE_BUILD_TYPE=Debug', '-DOPENMC_USE_MCPL=on'] + # Build in RelWithDebInfo mode by default with support for MCPL + cmake_cmd = ['cmake', '-DCMAKE_BUILD_TYPE=RelWithDebInfo', '-DOPENMC_USE_MCPL=on'] # Turn off OpenMP if specified if not omp: @@ -43,6 +43,9 @@ def install(omp=False, mpi=False, phdf5=False, dagmc=False, libmesh=False): # Build in coverage mode for coverage testing cmake_cmd.append('-DOPENMC_ENABLE_COVERAGE=on') + # Enable strict FP for cross-platform reproducibility in CI + cmake_cmd.append('-DOPENMC_ENABLE_STRICT_FP=on') + # Build and install cmake_cmd.append('..') print(' '.join(cmake_cmd)) From 8081815b99bc1f13c7ea35da4bb11d82c6db4edd Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 26 Feb 2026 03:19:02 +0100 Subject: [PATCH 267/373] Add RegularMesh.get_indices_at_coords method (#3824) Co-authored-by: Paul Romano --- openmc/mesh.py | 59 +++++++++++++++++++++++++++- tests/unit_tests/test_mesh.py | 73 +++++++++++++++++++++++++++++++++++ 2 files changed, 130 insertions(+), 2 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index 3f0802d6b..030a57218 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -547,6 +547,10 @@ class StructuredMesh(MeshBase): def _grids(self): pass + @abstractmethod + def get_indices_at_coords(self, coords: Sequence[float]) -> tuple: + pass + @property def vertices(self): """Return coordinates of mesh vertices in Cartesian coordinates. Also @@ -1432,6 +1436,47 @@ class RegularMesh(StructuredMesh): return root_cell, cells + def get_indices_at_coords(self, coords: Sequence[float]) -> tuple: + """Finds the index of the mesh element at the specified coordinates. + + .. versionadded:: 0.15.4 + + Parameters + ---------- + coords : Sequence[float] + Cartesian coordinates of the point. + + Returns + ------- + tuple + Mesh indices matching the dimensionality of the mesh + + """ + ndim = self.n_dimension + if len(coords) < ndim: + raise ValueError( + f"coords must have at least {ndim} values for a " + f"{ndim}D mesh, got {len(coords)}" + ) + + coords_array = np.array(coords[:ndim]) + lower_left = np.array(self.lower_left) + upper_right = np.array(self.upper_right) + dimension = np.array(self.dimension) + + if np.any(coords_array < lower_left) or np.any(coords_array > upper_right): + raise ValueError( + f"coords {tuple(coords_array)} are outside mesh bounds " + f"[{tuple(lower_left)}, {tuple(upper_right)}]" + ) + + # Calculate spacing for each dimension + spacing = (upper_right - lower_left) / dimension + + # Calculate indices for each coordinate + indices = np.floor((coords_array - lower_left) / spacing).astype(int) + return tuple(int(i) for i in indices[:ndim]) + def Mesh(*args, **kwargs): warnings.warn("Mesh has been renamed RegularMesh. Future versions of " @@ -1643,6 +1688,11 @@ class RectilinearMesh(StructuredMesh): return element + def get_indices_at_coords(self, coords: Sequence[float]) -> tuple: + raise NotImplementedError( + "get_indices_at_coords is not yet implemented for RectilinearMesh" + ) + class CylindricalMesh(StructuredMesh): """A 3D cylindrical mesh @@ -1835,14 +1885,14 @@ class CylindricalMesh(StructuredMesh): self, coords: Sequence[float] ) -> tuple[int, int, int]: - """Finds the index of the mesh voxel at the specified x,y,z coordinates. + """Finds the index of the mesh element at the specified coordinates. .. versionadded:: 0.15.0 Parameters ---------- coords : Sequence[float] - The x, y, z axis coordinates + Cartesian coordinates of the point. Returns ------- @@ -2478,6 +2528,11 @@ class SphericalMesh(StructuredMesh): arr[..., 2] = z + origin[2] return arr + def get_indices_at_coords(self, coords: Sequence[float]) -> tuple: + raise NotImplementedError( + "get_indices_at_coords is not yet implemented for SphericalMesh" + ) + def require_statepoint_data(func): @wraps(func) diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index c5855a7b0..9d07eda0d 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -920,3 +920,76 @@ def test_filter_time_mesh(run_in_tmpdir): f"Collision vs tracklength tallies disagree: chi2={chi2_stat:.2f} " f">= {crit=:.2f} ({dof=}, {alpha=})" ) + + +def test_regular_mesh_get_indices_at_coords(): + """Test get_indices_at_coords method for RegularMesh""" + # Create a 10x10x10 mesh from (0,0,0) to (1,1,1) + # Each voxel is 0.1 x 0.1 x 0.1 + mesh = openmc.RegularMesh() + mesh.lower_left = (0, 0, 0) + mesh.upper_right = (1, 1, 1) + mesh.dimension = [10, 10, 10] + + # Test lower-left corner maps to first voxel (0, 0, 0) + assert mesh.get_indices_at_coords([0.0, 0.0, 0.0]) == (0, 0, 0) + + # Test centroid of first voxel + # Voxel 0 spans [0.0, 0.1], so centroid is at 0.05 + assert mesh.get_indices_at_coords([0.05, 0.05, 0.05]) == (0, 0, 0) + + # Test centroid of last voxel maps correctly + # Voxel 9 spans [0.9, 1.0], so centroid is at 0.95 + assert mesh.get_indices_at_coords([0.95, 0.95, 0.95]) == (9, 9, 9) + + # Test a middle voxel + # Voxel 4 spans [0.4, 0.5], so 0.45 should map to it + assert mesh.get_indices_at_coords([0.45, 0.45, 0.45]) == (4, 4, 4) + + # Test mixed indices + assert mesh.get_indices_at_coords([0.05, 0.45, 0.95]) == (0, 4, 9) + assert mesh.get_indices_at_coords([0.95, 0.05, 0.45]) == (9, 0, 4) + + # Test coordinates outside mesh bounds raise ValueError + with pytest.raises(ValueError): + mesh.get_indices_at_coords([-0.5, 0.5, 0.5]) + with pytest.raises(ValueError): + mesh.get_indices_at_coords([1.5, 0.5, 0.5]) + with pytest.raises(ValueError): + mesh.get_indices_at_coords([0.5, -0.5, 0.5]) + with pytest.raises(ValueError): + mesh.get_indices_at_coords([0.5, 1.5, 0.5]) + with pytest.raises(ValueError): + mesh.get_indices_at_coords([0.5, 0.5, -0.5]) + with pytest.raises(ValueError): + mesh.get_indices_at_coords([0.5, 0.5, 1.5]) + + # Test that results match expected dimensionality (3D mesh returns 3-tuple) + result = mesh.get_indices_at_coords([0.5, 0.5, 0.5]) + assert isinstance(result, tuple) + assert len(result) == 3 + + # Test that indices can be used directly with centroids array + idx = mesh.get_indices_at_coords([0.95, 0.95, 0.95]) + centroid = mesh.centroids[idx] + np.testing.assert_array_almost_equal(centroid, [0.95, 0.95, 0.95]) + + # Test with a 2D mesh + mesh_2d = openmc.RegularMesh() + mesh_2d.lower_left = (0, 0) + mesh_2d.upper_right = (1, 1) + mesh_2d.dimension = [10, 10] + result_2d = mesh_2d.get_indices_at_coords([0.5, 0.5, 999.0]) + assert isinstance(result_2d, tuple) + assert len(result_2d) == 2 + assert result_2d == (5, 5) + + # Test with a 1D mesh + mesh_1d = openmc.RegularMesh() + mesh_1d.lower_left = [0] + mesh_1d.upper_right = [1] + mesh_1d.dimension = [10] + result_1d = mesh_1d.get_indices_at_coords([0.5, 999.0, 999.0]) + assert isinstance(result_1d, tuple) + assert len(result_1d) == 1 + assert result_1d == (5,) From 3ba8a9f078896ebab9db184d4e2b63ea127f24c0 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 26 Feb 2026 04:44:17 +0200 Subject: [PATCH 268/373] Correctly score pulse height tally when no cell filter is present (#3821) Co-authored-by: Paul Romano --- include/openmc/tallies/tally.h | 2 +- src/tallies/tally.cpp | 30 ++++++-------- src/tallies/tally_scoring.cpp | 75 +++++++++++++++------------------- 3 files changed, 48 insertions(+), 59 deletions(-) diff --git a/include/openmc/tallies/tally.h b/include/openmc/tallies/tally.h index 6161f823b..66e6ff764 100644 --- a/include/openmc/tallies/tally.h +++ b/include/openmc/tallies/tally.h @@ -212,7 +212,7 @@ extern vector active_collision_tallies; extern vector active_meshsurf_tallies; extern vector active_surface_tallies; extern vector active_pulse_height_tallies; -extern vector pulse_height_cells; +extern vector pulse_height_cells; extern vector time_grid; } // namespace model diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 32566721f..13225adca 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -2,6 +2,7 @@ #include "openmc/array.h" #include "openmc/capi.h" +#include "openmc/cell.h" #include "openmc/constants.h" #include "openmc/container_util.h" #include "openmc/error.h" @@ -62,7 +63,7 @@ vector active_collision_tallies; vector active_meshsurf_tallies; vector active_surface_tallies; vector active_pulse_height_tallies; -vector pulse_height_cells; +vector pulse_height_cells; vector time_grid; } // namespace model @@ -632,29 +633,24 @@ void Tally::set_scores(const vector& scores) estimator_ = TallyEstimator::COLLISION; break; - case SCORE_PULSE_HEIGHT: + case SCORE_PULSE_HEIGHT: { if (non_cell_energy_present) { fatal_error("Pulse-height tallies are not compatible with filters " "other than CellFilter and EnergyFilter"); } type_ = TallyType::PULSE_HEIGHT; - - // Collecting indices of all cells covered by the filters in the pulse - // height tally in global variable pulse_height_cells - for (const auto& i_filt : filters_) { - auto cell_filter = - dynamic_cast(model::tally_filters[i_filt].get()); - if (cell_filter) { - const auto& cells = cell_filter->cells(); - for (int i = 0; i < cell_filter->n_bins(); i++) { - int cell_index = cells[i]; - if (!contains(model::pulse_height_cells, cell_index)) { - model::pulse_height_cells.push_back(cell_index); - } - } - } + // Collect all unique cell indices covered by this tally. + // If no CellFilter is present, all cells in the geometry are scored. + const auto* cell_filter_ptr = get_filter(); + int n = cell_filter_ptr ? cell_filter_ptr->n_bins() + : static_cast(model::cells.size()); + for (int i = 0; i < n; ++i) { + int32_t cell_index = cell_filter_ptr ? cell_filter_ptr->cells()[i] : i; + if (!contains(model::pulse_height_cells, cell_index)) + model::pulse_height_cells.push_back(cell_index); } break; + } case SCORE_IFP_TIME_NUM: case SCORE_IFP_BETA_NUM: diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index fb851f783..cc7b16f44 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -2672,56 +2672,49 @@ void score_pulse_height_tally(Particle& p, const vector& tallies) for (auto i_tally : tallies) { auto& tally {*model::tallies[i_tally]}; - // Determine all CellFilter in the tally - for (const auto& filter : tally.filters()) { - auto cell_filter = - dynamic_cast(model::tally_filters[filter].get()); - if (cell_filter != nullptr) { + // Find CellFilter in the tally (if any) to determine cells to loop over + const auto* cell_filter = tally.get_filter(); + const auto& cells = + cell_filter ? cell_filter->cells() : model::pulse_height_cells; - const auto& cells = cell_filter->cells(); - // Loop over all cells in the CellFilter - for (auto cell_index = 0; cell_index < cells.size(); ++cell_index) { - int cell_id = cells[cell_index]; + for (auto cell_id : cells) { + // Temporarily change cell of particle + p.n_coord() = 1; + p.coord(0).cell() = cell_id; - // Temporarily change cell of particle - p.n_coord() = 1; - p.coord(0).cell() = cell_id; + // Determine index of cell in model::pulse_height_cells + auto it = std::find(model::pulse_height_cells.begin(), + model::pulse_height_cells.end(), cell_id); + int index = std::distance(model::pulse_height_cells.begin(), it); - // Determine index of cell in model::pulse_height_cells - auto it = std::find(model::pulse_height_cells.begin(), - model::pulse_height_cells.end(), cell_id); - int index = std::distance(model::pulse_height_cells.begin(), it); + // Temporarily change energy of particle to pulse-height value + p.E_last() = p.pht_storage()[index]; - // Temporarily change energy of particle to pulse-height value - p.E_last() = p.pht_storage()[index]; + // Initialize an iterator over valid filter bin combinations. If + // there are no valid combinations, use a continue statement to ensure + // we skip the assume_separate break below. + auto filter_iter = FilterBinIter(tally, p); + auto end = FilterBinIter(tally, true, &p.filter_matches()); + if (filter_iter == end) + continue; - // Initialize an iterator over valid filter bin combinations. If - // there are no valid combinations, use a continue statement to ensure - // we skip the assume_separate break below. - auto filter_iter = FilterBinIter(tally, p); - auto end = FilterBinIter(tally, true, &p.filter_matches()); - if (filter_iter == end) - continue; + // Loop over filter bins. + for (; filter_iter != end; ++filter_iter) { + auto filter_index = filter_iter.index_; + auto filter_weight = filter_iter.weight_; - // Loop over filter bins. - for (; filter_iter != end; ++filter_iter) { - auto filter_index = filter_iter.index_; - auto filter_weight = filter_iter.weight_; - - // Loop over scores. - for (auto score_index = 0; score_index < tally.scores_.size(); - ++score_index) { + // Loop over scores. + for (auto score_index = 0; score_index < tally.scores_.size(); + ++score_index) { #pragma omp atomic - tally.results_(filter_index, score_index, TallyResult::VALUE) += - filter_weight; - } - } - - // Reset all the filter matches for the next tally event. - for (auto& match : p.filter_matches()) - match.bins_present_ = false; + tally.results_(filter_index, score_index, TallyResult::VALUE) += + filter_weight; } } + + // Reset all the filter matches for the next tally event. + for (auto& match : p.filter_matches()) + match.bins_present_ = false; } // Restore cell/energy p.n_coord() = orig_n_coord; From 6050c789cab4e074c2c4bf9e1120d3ce97ebe4fc Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 26 Feb 2026 04:14:44 +0100 Subject: [PATCH 269/373] making use of endf.get_evaluations (#3819) Co-authored-by: Paul Romano --- openmc/data/endf.py | 28 +--------------------------- openmc/data/neutron.py | 4 +--- 2 files changed, 2 insertions(+), 30 deletions(-) diff --git a/openmc/data/endf.py b/openmc/data/endf.py index e163ad4c2..c50431dc7 100644 --- a/openmc/data/endf.py +++ b/openmc/data/endf.py @@ -12,7 +12,7 @@ import re from .data import gnds_name from .function import Tabulated1D -from endf.material import _LIBRARY, _SUBLIBRARY +from endf.material import _LIBRARY, _SUBLIBRARY, get_materials as get_evaluations from endf.incident_neutron import SUM_RULES from endf.records import ( float_endf, @@ -39,32 +39,6 @@ def get_tab1_record(file_obj): return params, Tabulated1D(tab.x, tab.y, tab.breakpoints, tab.interpolation) -def get_evaluations(filename): - """Return a list of all evaluations within an ENDF file. - - Parameters - ---------- - filename : str - Path to ENDF-6 formatted file - - Returns - ------- - list - A list of :class:`openmc.data.endf.Evaluation` instances. - - """ - evaluations = [] - with open(str(filename), 'r') as fh: - while True: - pos = fh.tell() - line = fh.readline() - if line[66:70] == ' -1': - break - fh.seek(pos) - evaluations.append(Evaluation(fh)) - return evaluations - - class Evaluation: """ENDF material evaluation with multiple files/sections diff --git a/openmc/data/neutron.py b/openmc/data/neutron.py index 71927cbed..492cdd7f3 100644 --- a/openmc/data/neutron.py +++ b/openmc/data/neutron.py @@ -805,9 +805,7 @@ class IncidentNeutron(EqualityMixin): # Helper function to get a cross section from an ENDF file on a # given energy grid def get_file3_xs(ev, mt, E): - file_obj = StringIO(ev.section[3, mt]) - get_head_record(file_obj) - _, xs = get_tab1_record(file_obj) + xs = ev.section_data[3, mt]['sigma'] return xs(E) heating_local = Reaction(901) From 322b741fdebe7f2faaeb62e721e1f5de74611039 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 26 Feb 2026 09:30:08 +0200 Subject: [PATCH 270/373] Support Mixture distributions in combine_distributions (#3784) Co-authored-by: Paul Romano --- openmc/stats/univariate.py | 31 ++++++++++++++++++++++++------- tests/unit_tests/test_stats.py | 17 +++++++++++++++++ 2 files changed, 41 insertions(+), 7 deletions(-) diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index c6ce217fb..a70737a34 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -2065,31 +2065,48 @@ class Mixture(Univariate): def combine_distributions( - dists: Sequence[Discrete | Tabular], + dists: Sequence[Discrete | Tabular | Mixture], probs: Sequence[float] ): """Combine distributions with specified probabilities This function can be used to combine multiple instances of - :class:`~openmc.stats.Discrete` and `~openmc.stats.Tabular`. Multiple - discrete distributions are merged into a single distribution and the - remainder of the distributions are put into a :class:`~openmc.stats.Mixture` - distribution. + :class:`~openmc.stats.Discrete`, :class:`~openmc.stats.Tabular` and + :class:`~openmc.stats.Mixture` of them. Multiple discrete distributions are + merged into a single distribution and the remainder of the distributions are + put into a :class:`~openmc.stats.Mixture` distribution. .. versionadded:: 0.13.1 Parameters ---------- - dists : sequence of openmc.stats.Discrete or openmc.stats.Tabular + dists : sequence of openmc.stats.Discrete, openmc.stats.Tabular, or openmc.stats.Mixture Distributions to combine probs : sequence of float Probability (or intensity) of each distribution """ + new_probs = [] + new_dists = [] for i, dist in enumerate(dists): - cv.check_type(f'dists[{i}]', dist, (Discrete, Tabular)) + cv.check_type(f'dists[{i}]', dist, (Discrete, Tabular, Mixture)) cv.check_type(f'probs[{i}]', probs[i], Real) cv.check_greater_than(f'probs[{i}]', probs[i], 0.0) + if isinstance(dist, Mixture): + if dist.bias is not None: + warn("A Mixture distribution with a bias specified was passed " + "to combine_distributions. The bias will be discarded " + "during flattening.") + for j, d in enumerate(dist.distribution): + cv.check_type(f'dists[{i}].distribution[{j}]', d, (Discrete, Tabular)) + new_probs.append(probs[i]*dist.probability[j]) + new_dists.append(d) + else: + new_probs.append(probs[i]) + new_dists.append(dist) + + probs = new_probs + dists = new_dists # Get list of discrete/continuous distribution indices discrete_index = [i for i, d in enumerate(dists) if isinstance(d, Discrete)] diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index 71679024f..669d5b74c 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -835,6 +835,23 @@ def test_combine_distributions(): assert isinstance(mixed, openmc.stats.Mixture) assert len(mixed.distribution) == 2 assert len(mixed.probability) == 2 + assert mixed == openmc.stats.combine_distributions([mixed], [1.0]) + + # Mixture combined with another distribution: probabilities should be + # correctly scaled when the Mixture is flattened + d_a = openmc.stats.delta_function(1.0) + d_b = openmc.stats.delta_function(2.0) + m = openmc.stats.Mixture([0.3, 0.7], [d_a, d_b]) + extra = openmc.stats.delta_function(3.0) + result = openmc.stats.combine_distributions([m, extra], [0.5, 0.5]) + assert isinstance(result, openmc.stats.Discrete) + assert result.x == pytest.approx([1.0, 2.0, 3.0]) + assert result.p == pytest.approx([0.5*0.3, 0.5*0.7, 0.5]) + + # Passing a Mixture with a bias should warn that the bias is dropped + biased_m = openmc.stats.Mixture([0.5, 0.5], [d_a, d_b], bias=[0.8, 0.2]) + with pytest.warns(UserWarning, match='bias'): + openmc.stats.combine_distributions([biased_m], [1.0]) # Single tabular returns a tabular distribution with scaled probabilities t_single = openmc.stats.Tabular([0.0, 1.0], [2.0, 0.0]) From 17d4164242f3e7692654827e410d8293901c9285 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 26 Feb 2026 02:14:28 -0600 Subject: [PATCH 271/373] Update copyright to 2026 (#3834) --- LICENSE | 2 +- docs/source/conf.py | 2 +- docs/source/license.rst | 2 +- man/man1/openmc.1 | 2 +- src/output.cpp | 4 ++-- 5 files changed, 6 insertions(+), 6 deletions(-) diff --git a/LICENSE b/LICENSE index 8a60b66bf..b5dfd1748 100644 --- a/LICENSE +++ b/LICENSE @@ -1,4 +1,4 @@ -Copyright (c) 2011-2025 Massachusetts Institute of Technology, UChicago Argonne +Copyright (c) 2011-2026 Massachusetts Institute of Technology, UChicago Argonne LLC, and OpenMC contributors Permission is hereby granted, free of charge, to any person obtaining a copy of diff --git a/docs/source/conf.py b/docs/source/conf.py index 826c20022..3a2e7fb93 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -62,7 +62,7 @@ master_doc = 'index' # General information about the project. project = 'OpenMC' -copyright = '2011-2025, Massachusetts Institute of Technology, UChicago Argonne LLC, and OpenMC contributors' +copyright = '2011-2026, Massachusetts Institute of Technology, UChicago Argonne LLC, and OpenMC contributors' # The version info for the project you're documenting, acts as replacement for # |version| and |release|, also used in various other places throughout the diff --git a/docs/source/license.rst b/docs/source/license.rst index 0a90a7441..1ec9fc04a 100644 --- a/docs/source/license.rst +++ b/docs/source/license.rst @@ -4,7 +4,7 @@ License Agreement ================= -Copyright © 2011-2025 Massachusetts Institute of Technology, UChicago Argonne +Copyright © 2011-2026 Massachusetts Institute of Technology, UChicago Argonne LLC, and OpenMC contributors Permission is hereby granted, free of charge, to any person obtaining a copy of diff --git a/man/man1/openmc.1 b/man/man1/openmc.1 index 30e8b2ce4..3205b4340 100644 --- a/man/man1/openmc.1 +++ b/man/man1/openmc.1 @@ -66,7 +66,7 @@ Indicates the default path to an HDF5 file that contains multi-group cross section libraries if the user has not specified the tag in .I materials.xml\fP. .SH LICENSE -Copyright \(co 2011-2025 Massachusetts Institute of Technology, UChicago +Copyright \(co 2011-2026 Massachusetts Institute of Technology, UChicago Argonne LLC, and OpenMC contributors. .PP Permission is hereby granted, free of charge, to any person obtaining a copy of diff --git a/src/output.cpp b/src/output.cpp index e10e47266..c66c313dc 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -81,7 +81,7 @@ void title() // Write version information fmt::print( " | The OpenMC Monte Carlo Code\n" - " Copyright | 2011-2025 MIT, UChicago Argonne LLC, and contributors\n" + " Copyright | 2011-2026 MIT, UChicago Argonne LLC, and contributors\n" " License | https://docs.openmc.org/en/latest/license.html\n" " Version | {}.{}.{}{}{}\n", VERSION_MAJOR, VERSION_MINOR, VERSION_RELEASE, VERSION_DEV ? "-dev" : "", @@ -301,7 +301,7 @@ void print_version() fmt::print("OpenMC version {}.{}.{}{}{}\n", VERSION_MAJOR, VERSION_MINOR, VERSION_RELEASE, VERSION_DEV ? "-dev" : "", VERSION_COMMIT_COUNT); fmt::print("Commit hash: {}\n", VERSION_COMMIT_HASH); - fmt::print("Copyright (c) 2011-2025 MIT, UChicago Argonne LLC, and " + fmt::print("Copyright (c) 2011-2026 MIT, UChicago Argonne LLC, and " "contributors\nMIT/X license at " "\n"); } From 3b5ac08bfb754ef93ff3db12fcda2ecbd0dbe464 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 26 Feb 2026 11:26:39 -0600 Subject: [PATCH 272/373] Skip DAGMC lost particles test (#3836) --- tests/unit_tests/dagmc/test_lost_particles.py | 1 + 1 file changed, 1 insertion(+) diff --git a/tests/unit_tests/dagmc/test_lost_particles.py b/tests/unit_tests/dagmc/test_lost_particles.py index 931a37f64..48b6cf165 100644 --- a/tests/unit_tests/dagmc/test_lost_particles.py +++ b/tests/unit_tests/dagmc/test_lost_particles.py @@ -66,6 +66,7 @@ def broken_dagmc_model(request): return model +@pytest.mark.skip(reason="Test causes CI to hang intermittently") def test_lost_particles(run_in_tmpdir, broken_dagmc_model): broken_dagmc_model.export_to_xml() # ensure that particles will be lost when cell intersections can't be found From 1d9a8f542b2b4fc588f0961c59ea674e4c6ca5ca Mon Sep 17 00:00:00 2001 From: Micah Gale Date: Thu, 26 Feb 2026 18:18:04 -0600 Subject: [PATCH 273/373] Add Python 3.14 to testing matrix and drop Python 3.11 (#3642) Co-authored-by: GuySten Co-authored-by: Paul Romano --- .github/workflows/ci.yml | 19 +++++++++++-------- pyproject.toml | 4 ++-- tools/ci/gha-install.sh | 2 +- 3 files changed, 14 insertions(+), 11 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index d0382d8d6..3e232dce0 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -43,7 +43,7 @@ jobs: runs-on: ubuntu-22.04 strategy: matrix: - python-version: ["3.11"] + python-version: ["3.12"] mpi: [n, y] omp: [n, y] dagmc: [n] @@ -51,26 +51,29 @@ jobs: event: [n] include: - - python-version: "3.12" - omp: n - mpi: n - python-version: "3.13" omp: n mpi: n + - python-version: "3.14" + omp: n + mpi: n + - python-version: "3.14t" + omp: n + mpi: n - dagmc: y - python-version: "3.11" + python-version: "3.12" mpi: y omp: y - libmesh: y - python-version: "3.11" + python-version: "3.12" mpi: y omp: y - libmesh: y - python-version: "3.11" + python-version: "3.12" mpi: n omp: y - event: y - python-version: "3.11" + python-version: "3.12" omp: y mpi: n name: "Python ${{ matrix.python-version }} (omp=${{ matrix.omp }}, diff --git a/pyproject.toml b/pyproject.toml index 21342155a..b2b5ff5e4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,7 +9,7 @@ authors = [ ] description = "OpenMC" dynamic = ["version"] -requires-python = ">=3.11" +requires-python = ">=3.12" license = {file = "LICENSE"} classifiers = [ "Development Status :: 4 - Beta", @@ -21,9 +21,9 @@ classifiers = [ "Topic :: Scientific/Engineering", "Programming Language :: C++", "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", "Programming Language :: Python :: 3.13", + "Programming Language :: Python :: 3.14", ] dependencies = [ "numpy", diff --git a/tools/ci/gha-install.sh b/tools/ci/gha-install.sh index f405baedd..4cf62afbb 100755 --- a/tools/ci/gha-install.sh +++ b/tools/ci/gha-install.sh @@ -35,7 +35,7 @@ if [[ $MPI == 'y' ]]; then export HDF5_MPI=ON export HDF5_DIR=/usr/lib/x86_64-linux-gnu/hdf5/mpich # Install h5py without build isolation to pick up already installed mpi4py - pip install Cython pkgconfig + pip install setuptools Cython pkgconfig pip install --no-build-isolation --no-binary=h5py h5py fi From b3788f11e161171e842766a7b354afb4ad3f657a Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 27 Feb 2026 05:56:00 -0600 Subject: [PATCH 274/373] Use clang-format version 18 for CI format checks (#3840) --- .github/pull_request_template.md | 2 +- .github/workflows/format-check.yml | 2 +- AGENTS.md | 4 ++-- docs/source/devguide/styleguide.rst | 2 +- include/openmc/volume_calc.h | 2 +- src/mgxs.cpp | 2 +- 6 files changed, 7 insertions(+), 7 deletions(-) diff --git a/.github/pull_request_template.md b/.github/pull_request_template.md index 68a6e692a..958cc21fd 100644 --- a/.github/pull_request_template.md +++ b/.github/pull_request_template.md @@ -13,7 +13,7 @@ Fixes # (issue) # Checklist - [ ] I have performed a self-review of my own code -- [ ] I have run [clang-format](https://docs.openmc.org/en/latest/devguide/styleguide.html#automatic-formatting) (version 15) on any C++ source files (if applicable) +- [ ] I have run [clang-format](https://docs.openmc.org/en/latest/devguide/styleguide.html#automatic-formatting) (version 18) on any C++ source files (if applicable) - [ ] I have followed the [style guidelines](https://docs.openmc.org/en/latest/devguide/styleguide.html#python) for Python source files (if applicable) - [ ] I have made corresponding changes to the documentation (if applicable) - [ ] I have added tests that prove my fix is effective or that my feature works (if applicable) diff --git a/.github/workflows/format-check.yml b/.github/workflows/format-check.yml index 42b28b2cd..ddb29be5a 100644 --- a/.github/workflows/format-check.yml +++ b/.github/workflows/format-check.yml @@ -31,7 +31,7 @@ jobs: style: file files-changed-only: true tidy-checks: '-*' - version: '15' # clang-format version + version: '18' # clang-format version format-review: ${{ github.event_name == 'pull_request' && contains(github.event.pull_request.labels.*.name, 'cpp-format-suggest') }} passive-reviews: ${{ github.event_name == 'pull_request' && contains(github.event.pull_request.labels.*.name, 'cpp-format-suggest') }} file-annotations: true diff --git a/AGENTS.md b/AGENTS.md index d24eb68da..0ff2abbdc 100644 --- a/AGENTS.md +++ b/AGENTS.md @@ -229,7 +229,7 @@ When modifying C++ public APIs, update corresponding ctypes signatures in `openm - **Include order**: Related header first, then C/C++ stdlib, third-party libs, local headers - **Comments**: C++-style (`//`) only, never C-style (`/* */`) - **Standard**: C++17 features allowed -- **Formatting**: Run `clang-format` (version 15) before committing; install via `tools/dev/install-commit-hooks.sh` +- **Formatting**: Run `clang-format` (version 18) before committing; install via `tools/dev/install-commit-hooks.sh` ### Python Style - **PEP8** compliant @@ -295,4 +295,4 @@ Check for optional features: 2. **ID conflicts**: Python objects with duplicate IDs trigger `IDWarning`, use `reset_auto_ids()` between tests 3. **MPI builds**: Code must work with and without MPI; use `#ifdef OPENMC_MPI` guards 4. **Path handling**: Use `pathlib.Path` in new Python code, not `os.path` -5. **Clang-format version**: CI uses version 15; other versions may produce different formatting +5. **Clang-format version**: CI uses version 18; other versions may produce different formatting diff --git a/docs/source/devguide/styleguide.rst b/docs/source/devguide/styleguide.rst index 2c882b034..a5599566e 100644 --- a/docs/source/devguide/styleguide.rst +++ b/docs/source/devguide/styleguide.rst @@ -30,7 +30,7 @@ whenever a file is saved. For example, `Visual Studio Code support for running clang-format. .. note:: - OpenMC's CI uses `clang-format` version 15. A different version of `clang-format` + OpenMC's CI uses `clang-format` version 18. A different version of `clang-format` may produce different line changes and as a result fail the CI test. Miscellaneous diff --git a/include/openmc/volume_calc.h b/include/openmc/volume_calc.h index 9d3f1d026..ef75ec065 100644 --- a/include/openmc/volume_calc.h +++ b/include/openmc/volume_calc.h @@ -34,7 +34,7 @@ public: vector atoms; //!< Number of atoms for each nuclide vector uncertainty; //!< Uncertainty on number of atoms int iterations; //!< Number of iterations needed to obtain the results - }; // Results for a single domain + }; // Results for a single domain // Constructors VolumeCalculation(pugi::xml_node node); diff --git a/src/mgxs.cpp b/src/mgxs.cpp index 65a7a0c55..a0fe4060d 100644 --- a/src/mgxs.cpp +++ b/src/mgxs.cpp @@ -365,7 +365,7 @@ Mgxs::Mgxs(const std::string& in_name, const vector& mat_kTs, } } } // end switch - } // end microscopic temperature loop + } // end microscopic temperature loop // Now combine the microscopic data at each relevant temperature // We will do this by treating the multiple temperatures of a nuclide as From 83a7b36add42f1cdbf71e2d0ca546cd96d4899c7 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Sun, 1 Mar 2026 13:52:51 -0600 Subject: [PATCH 275/373] Speed up Docker build (#3841) Co-authored-by: Jonathan Shimwell --- Dockerfile | 29 ++++++++--------------------- 1 file changed, 8 insertions(+), 21 deletions(-) diff --git a/Dockerfile b/Dockerfile index a163a2810..67cd37c59 100644 --- a/Dockerfile +++ b/Dockerfile @@ -33,11 +33,6 @@ ARG build_libmesh # Set default value of HOME to /root ENV HOME=/root -# Embree variables -ENV EMBREE_TAG='v4.3.1' -ENV EMBREE_REPO='https://github.com/embree/embree' -ENV EMBREE_INSTALL_DIR=$HOME/EMBREE/ - # MOAB variables ENV MOAB_TAG='5.5.1' ENV MOAB_REPO='https://bitbucket.org/fathomteam/moab/' @@ -61,7 +56,7 @@ ENV LIBMESH_INSTALL_DIR=$HOME/LIBMESH ENV NJOY_REPO='https://github.com/njoy/NJOY2016' # Setup environment variables for Docker image -ENV LD_LIBRARY_PATH=${DAGMC_INSTALL_DIR}/lib:$LD_LIBRARY_PATH \ +ENV LD_LIBRARY_PATH=${DAGMC_INSTALL_DIR}/lib:${LD_LIBRARY_PATH:-} \ OPENMC_ENDF_DATA=/root/endf-b-vii.1 \ DEBIAN_FRONTEND=noninteractive @@ -71,7 +66,7 @@ RUN apt-get update -y && \ apt-get install -y \ python3-pip python-is-python3 wget git build-essential cmake \ mpich libmpich-dev libhdf5-serial-dev libhdf5-mpich-dev \ - libpng-dev python3-venv && \ + libpng-dev libpugixml-dev libfmt-dev catch2 python3-venv && \ apt-get autoremove # create virtual enviroment to avoid externally managed environment error @@ -94,22 +89,12 @@ RUN cd $HOME \ RUN if [ "$build_dagmc" = "on" ]; then \ # Install addition packages required for DAGMC - apt-get -y install libeigen3-dev libnetcdf-dev libtbb-dev libglfw3-dev \ + apt-get -y install \ + libeigen3-dev libnetcdf-dev libtbb-dev libglfw3-dev libembree-dev \ && pip install --upgrade numpy \ && pip install --no-cache-dir setuptools cython \ - # Clone and install EMBREE - && mkdir -p $HOME/EMBREE && cd $HOME/EMBREE \ - && git clone --single-branch -b ${EMBREE_TAG} --depth 1 ${EMBREE_REPO} \ - && mkdir build && cd build \ - && cmake ../embree \ - -DCMAKE_INSTALL_PREFIX=${EMBREE_INSTALL_DIR} \ - -DEMBREE_MAX_ISA=NONE \ - -DEMBREE_ISA_SSE42=ON \ - -DEMBREE_ISPC_SUPPORT=OFF \ - && make 2>/dev/null -j${compile_cores} install \ - && rm -rf ${EMBREE_INSTALL_DIR}/build ${EMBREE_INSTALL_DIR}/embree ; \ # Clone and install MOAB - mkdir -p $HOME/MOAB && cd $HOME/MOAB \ + && mkdir -p $HOME/MOAB && cd $HOME/MOAB \ && git clone --single-branch -b ${MOAB_TAG} --depth 1 ${MOAB_REPO} \ && mkdir build && cd build \ && cmake ../moab -DCMAKE_BUILD_TYPE=Release \ @@ -118,6 +103,7 @@ RUN if [ "$build_dagmc" = "on" ]; then \ -DBUILD_SHARED_LIBS=OFF \ -DENABLE_FORTRAN=OFF \ -DENABLE_BLASLAPACK=OFF \ + -DENABLE_TESTING=OFF \ && make 2>/dev/null -j${compile_cores} install \ && cmake ../moab \ -DENABLE_PYMOAB=ON \ @@ -133,7 +119,7 @@ RUN if [ "$build_dagmc" = "on" ]; then \ && mkdir build && cd build \ && cmake ../double-down -DCMAKE_INSTALL_PREFIX=${DD_INSTALL_DIR} \ -DMOAB_DIR=/usr/local \ - -DEMBREE_DIR=${EMBREE_INSTALL_DIR} \ + -DEMBREE_DIR=/usr \ && make 2>/dev/null -j${compile_cores} install \ && rm -rf ${DD_INSTALL_DIR}/build ${DD_INSTALL_DIR}/double-down ; \ # Clone and install DAGMC @@ -147,6 +133,7 @@ RUN if [ "$build_dagmc" = "on" ]; then \ -DDOUBLE_DOWN_DIR=${DD_INSTALL_DIR} \ -DCMAKE_PREFIX_PATH=${DD_INSTALL_DIR}/lib \ -DBUILD_STATIC_LIBS=OFF \ + -DBUILD_TESTS=OFF \ && make 2>/dev/null -j${compile_cores} install \ && rm -rf ${DAGMC_INSTALL_DIR}/DAGMC ${DAGMC_INSTALL_DIR}/build ; \ fi From 823b4c96c9107c4264d89e2bdacf46bae61b778e Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Mon, 2 Mar 2026 14:53:20 +0200 Subject: [PATCH 276/373] Speed up depletion with transfer rates (#3839) --- openmc/deplete/chain.py | 55 +++++++++++++++++------------------------ 1 file changed, 23 insertions(+), 32 deletions(-) diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index a835face7..689546b86 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -18,7 +18,7 @@ from typing import List import lxml.etree as ET -from openmc.checkvalue import check_type, check_greater_than, PathLike +from openmc.checkvalue import check_type, check_length, check_greater_than, PathLike from openmc.data import gnds_name, zam from openmc.exceptions import DataError from .nuclide import FissionYieldDistribution, Nuclide @@ -807,37 +807,29 @@ class Chain: # Use DOK as intermediate representation n = len(self) matrix = dok_array((n, n)) + + check_type("mats", mats, (tuple, str)) + if not isinstance(mats, str): + check_type("mats", mats, tuple, str) + check_length("mats", mats, 2, 2) + dest_mat, mat = mats + else: + mat = mats + dest_mat = None + + # Build transfer term + components = tr_rates.get_components(mat, current_timestep, dest_mat) for i, nuc in enumerate(self.nuclides): elm = re.split(r'\d+', nuc.name)[0] - # Build transfer terms (nuclide transfer only) - if isinstance(mats, str): - mat = mats - components = tr_rates.get_components(mat, current_timestep) - if not components: - break - if elm in components: - matrix[i, i] = sum( - tr_rates.get_external_rate(mat, elm, current_timestep)) - elif nuc.name in components: - matrix[i, i] = sum( - tr_rates.get_external_rate(mat, nuc.name, current_timestep)) - else: - matrix[i, i] = 0.0 - - # Build transfer terms (transfer from one material into another) - elif isinstance(mats, tuple): - dest_mat, mat = mats - components = tr_rates.get_components(mat, current_timestep, dest_mat) - if elm in components: - matrix[i, i] = tr_rates.get_external_rate( - mat, elm, current_timestep, dest_mat)[0] - elif nuc.name in components: - matrix[i, i] = tr_rates.get_external_rate( - mat, nuc.name, current_timestep, dest_mat)[0] - else: - matrix[i, i] = 0.0 - + if elm in components: + key = elm + elif nuc.name in components: + key = nuc.name + else: + continue + matrix[i, i] = sum(tr_rates.get_external_rate(mat, key, current_timestep, dest_mat)) + # Return CSC instead of DOK return matrix.tocsc() @@ -866,14 +858,13 @@ class Chain: # Use DOK as intermediate representation n = len(self) vector = dok_array((n, 1)) + components = ext_source_rates.get_components(mat, current_timestep) for i, nuc in enumerate(self.nuclides): # Build source term vector - if nuc.name in ext_source_rates.get_components(mat, current_timestep): + if nuc.name in components: vector[i] = sum(ext_source_rates.get_external_rate( mat, nuc.name, current_timestep)) - else: - vector[i] = 0.0 # Return CSC instead of DOK return vector.tocsc() From 49b896b0eb339d4cd6cbba549ee75feb7ee130f4 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Mon, 2 Mar 2026 21:06:52 -0600 Subject: [PATCH 277/373] Enable "hybrid" tallies in `get_microxs_and_flux` (#3831) --- openmc/deplete/microxs.py | 147 ++++++++++++++++-- tests/regression_tests/microxs/test.py | 12 +- .../test_reference_materials_hybrid.csv | 7 + tests/unit_tests/test_deplete_microxs.py | 129 ++++++++++++++- 4 files changed, 279 insertions(+), 16 deletions(-) create mode 100644 tests/regression_tests/microxs/test_reference_materials_hybrid.csv diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index 879a2d4ee..e6e2dbce2 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -50,7 +50,8 @@ def get_microxs_and_flux( chain_file: PathLike | Chain | None = None, path_statepoint: PathLike | None = None, path_input: PathLike | None = None, - run_kwargs=None + run_kwargs=None, + reaction_rate_opts: dict | None = None, ) -> tuple[list[np.ndarray], list[MicroXS]]: """Generate microscopic cross sections and fluxes for multiple domains. @@ -80,10 +81,12 @@ def get_microxs_and_flux( Energy group boundaries in [eV] or the name of the group structure. If left as None energies will default to [0.0, 100e6] reaction_rate_mode : {"direct", "flux"}, optional - Indicate how reaction rates should be calculated. The "direct" method - tallies reaction rates directly. The "flux" method tallies a multigroup - flux spectrum and then collapses multigroup reaction rates after a - transport solve (with an option to tally some reaction rates directly). + The "direct" method tallies reaction rates directly (per energy + group). The "flux" method tallies a multigroup flux spectrum and then + collapses reaction rates after a transport solve. When + `reaction_rate_opts` is provided with `reaction_rate_mode='flux'`, the + specified nuclide/reaction pairs are tallied directly and those values + override the flux-collapsed values. chain_file : PathLike or Chain, optional Path to the depletion chain XML file or an instance of openmc.deplete.Chain. Used to determine cross sections for materials not @@ -99,6 +102,10 @@ def get_microxs_and_flux( not kept. run_kwargs : dict, optional Keyword arguments passed to :meth:`openmc.Model.run` + reaction_rate_opts : dict, optional + When `reaction_rate_mode="flux"`, allows selecting a subset of + nuclide/reaction pairs to be computed via direct reaction-rate tallies + (per energy group). Supported keys: "nuclides", "reactions". Returns ------- @@ -153,12 +160,36 @@ def get_microxs_and_flux( flux_tally.scores = ['flux'] model.tallies = [flux_tally] + # Prepare reaction-rate tally for 'direct' or subset for 'flux' with opts + rr_tally = None + rr_nuclides: list[str] = [] + rr_reactions: list[str] = [] if reaction_rate_mode == 'direct': + rr_nuclides = list(nuclides) + rr_reactions = list(reactions) + elif reaction_rate_mode == 'flux' and reaction_rate_opts: + opts = reaction_rate_opts or {} + rr_nuclides = list(opts.get('nuclides', [])) + rr_reactions = list(opts.get('reactions', [])) + # Keep only requested pairs within overall sets + if rr_nuclides: + rr_nuclides = [n for n in rr_nuclides if n in set(nuclides)] + if rr_reactions: + rr_reactions = [r for r in rr_reactions if r in set(reactions)] + + # Only construct tally if both lists are non-empty + if rr_nuclides and rr_reactions: rr_tally = openmc.Tally(name='MicroXS RR') - rr_tally.filters = [domain_filter, energy_filter] - rr_tally.nuclides = nuclides + # Use 1-group energy filter for RR in flux mode + if reaction_rate_mode == 'flux': + rr_energy_filter = openmc.EnergyFilter( + [energy_filter.values[0], energy_filter.values[-1]]) + else: + rr_energy_filter = energy_filter + rr_tally.filters = [domain_filter, rr_energy_filter] + rr_tally.nuclides = rr_nuclides rr_tally.multiply_density = False - rr_tally.scores = reactions + rr_tally.scores = rr_reactions model.tallies.append(rr_tally) if openmc.lib.is_initialized: @@ -196,7 +227,7 @@ def get_microxs_and_flux( # Read in tally results (on all ranks) with StatePoint(statepoint_path) as sp: - if reaction_rate_mode == 'direct': + if rr_tally is not None: rr_tally = sp.tallies[rr_tally.id] rr_tally._read_results() flux_tally = sp.tallies[flux_tally.id] @@ -209,24 +240,31 @@ def get_microxs_and_flux( # Create list where each item corresponds to one domain fluxes = list(flux.squeeze((1, 2))) - if reaction_rate_mode == 'direct': + # If we built a reaction-rate tally, compute microscopic cross sections + if rr_tally is not None: # Get reaction rates reaction_rates = rr_tally.get_reshaped_data() # (domains, groups, nuclides, reactions) # Make energy groups last dimension reaction_rates = np.moveaxis(reaction_rates, 1, -1) # (domains, nuclides, reactions, groups) + # If RR is 1-group, sum flux over groups + if reaction_rate_mode == "flux": + flux = flux.sum(axis=-1, keepdims=True) # (domains, 1, 1, 1) + # Divide RR by flux to get microscopic cross sections. The indexing # ensures that only non-zero flux values are used, and broadcasting is # applied to align the shapes of reaction_rates and flux for division. - xs = np.empty_like(reaction_rates) # (domains, nuclides, reactions, groups) + xs = np.zeros_like(reaction_rates) # (domains, nuclides, reactions, groups) d, _, _, g = np.nonzero(flux) xs[d, ..., g] = reaction_rates[d, ..., g] / flux[d, :, :, g] # Create lists where each item corresponds to one domain - micros = [MicroXS(xs_i, nuclides, reactions) for xs_i in xs] - else: - micros = [MicroXS.from_multigroup_flux( + direct_micros = [MicroXS(xs_i, rr_nuclides, rr_reactions) for xs_i in xs] + + # If using flux mode, compute flux-collapsed microscopic XS + if reaction_rate_mode == 'flux': + flux_micros = [MicroXS.from_multigroup_flux( energies=energies, multigroup_flux=flux_i, chain_file=chain_file, @@ -234,6 +272,14 @@ def get_microxs_and_flux( reactions=reactions ) for flux_i in fluxes] + # Decide which micros to use and merge if needed + if reaction_rate_mode == 'flux' and rr_tally is not None: + micros = [m1.merge(m2) for m1, m2 in zip(flux_micros, direct_micros)] + elif rr_tally is not None: + micros = direct_micros + else: + micros = flux_micros + # Reset tallies model.tallies = original_tallies @@ -484,6 +530,79 @@ class MicroXS: return cls(data, nuclides, reactions) + def merge(self, other: Self, prefer: str = 'other') -> Self: + """Merge two MicroXS objects by taking the union of nuclides/reactions. + + If the two objects contain overlapping nuclide/reaction entries, values + from `other` will overwrite values from `self` when `prefer='other'`. + When `prefer='self'`, values from `self` are retained for overlapping + entries, and values from `other` are used only for non-overlapping + entries. + + Parameters + ---------- + other : MicroXS + Other MicroXS instance to merge with this one. + prefer : {"other", "self"} + Which instance's data should take precedence on overlap. + + Returns + ------- + MicroXS + New instance containing the merged data. + """ + check_value('prefer', prefer, {'other', 'self'}) + + # Require same number of energy groups + if self.data.shape[2] != other.data.shape[2]: + raise ValueError( + 'Cannot merge MicroXS with different number of energy groups: ' + f"{self.data.shape[2]} vs {other.data.shape[2]}. Ensure that " + 'both were generated with consistent group structures and ' + 'treatments (e.g., both multigroup or both collapsed).' + ) + + # Build unified axes preserving order (self first, then other's new) + new_nuclides = list(self.nuclides) + for nuc in other.nuclides: + if nuc not in self._index_nuc: + new_nuclides.append(nuc) + new_reactions = list(self.reactions) + for rx in other.reactions: + if rx not in self._index_rx: + new_reactions.append(rx) + + # Allocate and fill from self (self's nuclides/reactions map to the + # first indices of new_nuclides/new_reactions by construction) + groups = self.data.shape[2] + data = np.zeros((len(new_nuclides), len(new_reactions), groups)) + idx_n = {nuc: i for i, nuc in enumerate(new_nuclides)} + idx_r = {rx: i for i, rx in enumerate(new_reactions)} + + n_self = len(self.nuclides) + r_self = len(self.reactions) + data[:n_self, :r_self] = self.data + + # Build destination index arrays for other's nuclides/reactions + dst_n = np.array([idx_n[nuc] for nuc in other.nuclides]) + dst_r = np.array([idx_r[rx] for rx in other.reactions]) + + # Copy from other, respecting precedence + if prefer == 'other': + data[np.ix_(dst_n, dst_r)] = other.data + else: + # Copy only entries where nuc or rx is absent from self + nuc_is_new = np.array( + [nuc not in self._index_nuc for nuc in other.nuclides]) + rx_is_new = np.array( + [rx not in self._index_rx for rx in other.reactions]) + mask = nuc_is_new[:, np.newaxis] | rx_is_new[np.newaxis, :] + src_i, src_j = np.where(mask) + if src_i.size: + data[dst_n[src_i], dst_r[src_j]] = other.data[src_i, src_j] + + return MicroXS(data, new_nuclides, new_reactions) + def write_microxs_hdf5( micros: Sequence[MicroXS], diff --git a/tests/regression_tests/microxs/test.py b/tests/regression_tests/microxs/test.py index 70833bb39..781be3ef7 100644 --- a/tests/regression_tests/microxs/test.py +++ b/tests/regression_tests/microxs/test.py @@ -34,6 +34,7 @@ def model(): [ ("materials", "direct"), ("materials", "flux"), + ("materials", "hybrid"), ("mesh", "direct"), ("mesh", "flux"), ] @@ -49,12 +50,21 @@ def test_from_model(model, domain_type, rr_mode): domains = mesh nuclides = ['U235', 'O16', 'Xe135'] kwargs = { - 'reaction_rate_mode': rr_mode, 'chain_file': CHAIN_FILE, 'path_statepoint': 'neutron_transport.h5', } if rr_mode == 'flux': + kwargs['reaction_rate_mode'] = 'flux' kwargs['energies'] = 'CASMO-40' + elif rr_mode == 'hybrid': + kwargs['reaction_rate_mode'] = 'flux' + kwargs['energies'] = 'CASMO-40' + kwargs['reaction_rate_opts'] = { + 'nuclides': ['U235'], + 'reactions': ['fission'], + } + else: + kwargs['reaction_rate_mode'] = rr_mode _, test_xs = get_microxs_and_flux(model, domains, nuclides, **kwargs) if config['update']: test_xs[0].to_csv(f'test_reference_{domain_type}_{rr_mode}.csv') diff --git a/tests/regression_tests/microxs/test_reference_materials_hybrid.csv b/tests/regression_tests/microxs/test_reference_materials_hybrid.csv new file mode 100644 index 000000000..6d17a5e2b --- /dev/null +++ b/tests/regression_tests/microxs/test_reference_materials_hybrid.csv @@ -0,0 +1,7 @@ +nuclides,reactions,groups,xs +U235,"(n,gamma)",1,0.1500301670375847 +U235,fission,1,1.2578145727734291 +O16,"(n,gamma)",1,0.00012069778439640312 +O16,fission,1,0.0 +Xe135,"(n,gamma)",1,0.014820264774863558 +Xe135,fission,1,0.0 diff --git a/tests/unit_tests/test_deplete_microxs.py b/tests/unit_tests/test_deplete_microxs.py index 5762a8511..340ba6163 100644 --- a/tests/unit_tests/test_deplete_microxs.py +++ b/tests/unit_tests/test_deplete_microxs.py @@ -6,12 +6,15 @@ to a custom file with new depletion_chain node from os import remove from pathlib import Path +from unittest.mock import patch import pytest -from openmc.deplete import MicroXS +import openmc +from openmc.deplete import MicroXS, get_microxs_and_flux import numpy as np ONE_GROUP_XS = Path(__file__).parents[1] / "micro_xs_simple.csv" +CHAIN_FILE = Path(__file__).parents[1] / "chain_simple.xml" def test_from_array(): @@ -124,3 +127,127 @@ def test_microxs_zero_flux(): # All microscopic cross sections should be zero assert np.all(microxs.data == 0.0) + + +def test_hybrid_tally_setup(): + """In hybrid mode a 1-group RR tally is added alongside the flux tally.""" + # Create a simple model with one material and a few nuclides for testing + model = openmc.Model() + mat = openmc.Material(components={'U235': 1.0, 'O16': 2.0}) + sphere = openmc.Sphere(r=10.0, boundary_type='vacuum') + cell = openmc.Cell(region=-sphere, fill=mat) + model.geometry = openmc.Geometry([cell]) + model.settings.batches = 2 + model.settings.particles = 10 + + # Define 2-group energy structure for the test + energies = [0., 0.625, 2.0e7] + + # Function to replace Model.run and capture the tallies that were created + captured = {} + def capture_run(**kwargs): + captured['tallies'] = list(model.tallies) + raise StopIteration + + # Call get_microxs_and_flux but replace Model.run with a function that + # captures the tallies and raises StopIteration to exit early + with patch.object(model, 'run', side_effect=capture_run): + with pytest.raises(StopIteration): + get_microxs_and_flux( + model, [mat], + nuclides=['U235', 'O16'], + reactions=['fission', '(n,gamma)'], + energies=energies, + reaction_rate_mode='flux', + reaction_rate_opts={'nuclides': ['U235'], 'reactions': ['fission']}, + chain_file=CHAIN_FILE, + ) + + # Check that both tallies were created with the expected properties + tally_names = [t.name for t in captured['tallies']] + assert 'MicroXS flux' in tally_names + assert 'MicroXS RR' in tally_names + + # Check that the RR tally has the expected nuclides and reactions + rr = next(t for t in captured['tallies'] if t.name == 'MicroXS RR') + assert rr.nuclides == ['U235'] + assert rr.scores == ['fission'] + + # RR tally must use a 1-group energy filter spanning the full energy range + ef = next(f for f in rr.filters if isinstance(f, openmc.EnergyFilter)) + assert len(ef.values) == 2 + assert ef.values[0] == pytest.approx(energies[0]) + assert ef.values[-1] == pytest.approx(energies[-1]) + +# --------------------------------------------------------------------------- +# Tests for MicroXS.merge() +# --------------------------------------------------------------------------- + +def _make_microxs(nuclides, reactions, values, groups=1): + """Helper: build a MicroXS from a flat list of values (nuclide-major order).""" + data = np.array(values, dtype=float).reshape( + len(nuclides), len(reactions), groups) + return MicroXS(data, nuclides, reactions) + + +def test_merge_disjoint(): + """Merging two MicroXS with no overlapping nuclides or reactions.""" + m1 = _make_microxs(['U235', 'U238'], ['fission', '(n,gamma)'], + [1., 2., 3., 4.]) + m2 = _make_microxs(['Pu239'], ['(n,2n)'], [5.]) + + merged = m1.merge(m2) + + assert merged.nuclides == ['U235', 'U238', 'Pu239'] + assert merged.reactions == ['fission', '(n,gamma)', '(n,2n)'] + assert merged.data.shape == (3, 3, 1) + + # Self data preserved + assert merged['U235', 'fission'] == pytest.approx([1.]) + assert merged['U238', '(n,gamma)'] == pytest.approx([4.]) + # New data from other + assert merged['Pu239', '(n,2n)'] == pytest.approx([5.]) + # Cross-terms that had no data should be zero + assert merged['U235', '(n,2n)'] == pytest.approx([0.]) + assert merged['Pu239', 'fission'] == pytest.approx([0.]) + + +def test_merge_prefer_other(): + """prefer='other': other overwrites shared entries, adds new ones.""" + # m1: U235 and U238, reactions fission and (n,gamma) + m1 = _make_microxs(['U235', 'U238'], ['fission', '(n,gamma)'], + [1., 2., 3., 4.]) + # m2: only U235, reactions fission (overlap) and (n,2n) (new) + m2 = _make_microxs(['U235'], ['fission', '(n,2n)'], [9., 5.]) + + merged = m1.merge(m2) + + # Nuclide/reaction sets + assert set(merged.nuclides) == {'U235', 'U238'} + assert set(merged.reactions) == {'fission', '(n,gamma)', '(n,2n)'} + + # U235/fission overwritten by m2 + assert merged['U235', 'fission'] == pytest.approx([9.]) + # U235/(n,gamma) untouched + assert merged['U235', '(n,gamma)'] == pytest.approx([2.]) + # New reaction added from m2 + assert merged['U235', '(n,2n)'] == pytest.approx([5.]) + # U238 data preserved + assert merged['U238', 'fission'] == pytest.approx([3.]) + assert merged['U238', '(n,gamma)'] == pytest.approx([4.]) + # U238/(n,2n) not in either → zero + assert merged['U238', '(n,2n)'] == pytest.approx([0.]) + + +def test_merge_prefer_self(): + """prefer='self': shared pairs keep self's value; new entries use other's value.""" + m1 = _make_microxs(['U235', 'U238'], ['fission', '(n,gamma)'], + [1., 2., 3., 4.]) + m2 = _make_microxs(['U235'], ['fission', '(n,2n)'], [9., 5.]) + + merged = m1.merge(m2, prefer='self') + + # U235/fission: self wins + assert merged['U235', 'fission'] == pytest.approx([1.]) + # U235/(n,2n): other used + assert merged['U235', '(n,2n)'] == pytest.approx([5.]) From 53d98ce71acddd028a8361bf966aa8d6be204cfd Mon Sep 17 00:00:00 2001 From: Marco De Pietri Date: Tue, 3 Mar 2026 10:48:56 -0500 Subject: [PATCH 278/373] Add method on Material for computing photon contact dose rate (#3700) Co-authored-by: Paul Romano --- docs/source/pythonapi/data.rst | 2 + openmc/data/__init__.py | 4 +- .../data/{effective_dose => dose}/__init__.py | 0 openmc/data/{effective_dose => dose}/dose.py | 0 .../icrp116/electrons.txt | 0 .../icrp116/helium_ions.txt | 0 .../icrp116/negative_muons.txt | 0 .../icrp116/negative_pions.txt | 0 .../icrp116/neutrons.txt | 0 .../icrp116/photons.txt | 0 .../icrp116/photons_kerma.txt | 0 .../icrp116/positive_muons.txt | 0 .../icrp116/positive_pions.txt | 0 .../icrp116/positrons.txt | 0 .../icrp116/protons.txt | 0 .../icrp74/generate_photon_effective_dose.py | 0 .../icrp74/neutrons.txt | 0 .../icrp74/photons.txt | 0 openmc/data/dose/mass_attenuation.h5 | Bin 0 -> 135056 bytes openmc/data/dose/mass_attenuation.py | 153 ++++++++++++++ openmc/material.py | 191 +++++++++++++++++- pyproject.toml | 2 +- .../unit_tests/test_data_mass_attenuation.py | 53 +++++ tests/unit_tests/test_material.py | 55 +++++ tests/unit_tests/test_mesh.py | 1 + 25 files changed, 457 insertions(+), 4 deletions(-) rename openmc/data/{effective_dose => dose}/__init__.py (100%) rename openmc/data/{effective_dose => dose}/dose.py (100%) rename openmc/data/{effective_dose => dose}/icrp116/electrons.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/helium_ions.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/negative_muons.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/negative_pions.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/neutrons.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/photons.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/photons_kerma.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/positive_muons.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/positive_pions.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/positrons.txt (100%) rename openmc/data/{effective_dose => dose}/icrp116/protons.txt (100%) rename openmc/data/{effective_dose => dose}/icrp74/generate_photon_effective_dose.py (100%) rename openmc/data/{effective_dose => dose}/icrp74/neutrons.txt (100%) rename openmc/data/{effective_dose => dose}/icrp74/photons.txt (100%) create mode 100644 openmc/data/dose/mass_attenuation.h5 create mode 100644 openmc/data/dose/mass_attenuation.py create mode 100644 tests/unit_tests/test_data_mass_attenuation.py diff --git a/docs/source/pythonapi/data.rst b/docs/source/pythonapi/data.rst index 1eaf90c97..9d47430f7 100644 --- a/docs/source/pythonapi/data.rst +++ b/docs/source/pythonapi/data.rst @@ -71,6 +71,8 @@ Core Functions isotopes kalbach_slope linearize + mass_attenuation_coefficient + mass_energy_absorption_coefficient thin water_density zam diff --git a/openmc/data/__init__.py b/openmc/data/__init__.py index a45d026a0..9b38d758e 100644 --- a/openmc/data/__init__.py +++ b/openmc/data/__init__.py @@ -35,4 +35,6 @@ from .grid import * from .function import * from .vectfit import * -from .effective_dose.dose import dose_coefficients +from .dose.dose import dose_coefficients +from .dose.mass_attenuation import \ + mass_energy_absorption_coefficient, mass_attenuation_coefficient diff --git a/openmc/data/effective_dose/__init__.py b/openmc/data/dose/__init__.py similarity index 100% rename from openmc/data/effective_dose/__init__.py rename to openmc/data/dose/__init__.py diff --git a/openmc/data/effective_dose/dose.py b/openmc/data/dose/dose.py similarity index 100% rename from openmc/data/effective_dose/dose.py rename to openmc/data/dose/dose.py diff --git a/openmc/data/effective_dose/icrp116/electrons.txt b/openmc/data/dose/icrp116/electrons.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/electrons.txt rename to openmc/data/dose/icrp116/electrons.txt diff --git a/openmc/data/effective_dose/icrp116/helium_ions.txt b/openmc/data/dose/icrp116/helium_ions.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/helium_ions.txt rename to openmc/data/dose/icrp116/helium_ions.txt diff --git a/openmc/data/effective_dose/icrp116/negative_muons.txt b/openmc/data/dose/icrp116/negative_muons.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/negative_muons.txt rename to openmc/data/dose/icrp116/negative_muons.txt diff --git a/openmc/data/effective_dose/icrp116/negative_pions.txt b/openmc/data/dose/icrp116/negative_pions.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/negative_pions.txt rename to openmc/data/dose/icrp116/negative_pions.txt diff --git a/openmc/data/effective_dose/icrp116/neutrons.txt b/openmc/data/dose/icrp116/neutrons.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/neutrons.txt rename to openmc/data/dose/icrp116/neutrons.txt diff --git a/openmc/data/effective_dose/icrp116/photons.txt b/openmc/data/dose/icrp116/photons.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/photons.txt rename to openmc/data/dose/icrp116/photons.txt diff --git a/openmc/data/effective_dose/icrp116/photons_kerma.txt b/openmc/data/dose/icrp116/photons_kerma.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/photons_kerma.txt rename to openmc/data/dose/icrp116/photons_kerma.txt diff --git a/openmc/data/effective_dose/icrp116/positive_muons.txt b/openmc/data/dose/icrp116/positive_muons.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/positive_muons.txt rename to openmc/data/dose/icrp116/positive_muons.txt diff --git a/openmc/data/effective_dose/icrp116/positive_pions.txt b/openmc/data/dose/icrp116/positive_pions.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/positive_pions.txt rename to openmc/data/dose/icrp116/positive_pions.txt diff --git a/openmc/data/effective_dose/icrp116/positrons.txt b/openmc/data/dose/icrp116/positrons.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/positrons.txt rename to openmc/data/dose/icrp116/positrons.txt diff --git a/openmc/data/effective_dose/icrp116/protons.txt b/openmc/data/dose/icrp116/protons.txt similarity index 100% rename from openmc/data/effective_dose/icrp116/protons.txt rename to openmc/data/dose/icrp116/protons.txt diff --git a/openmc/data/effective_dose/icrp74/generate_photon_effective_dose.py b/openmc/data/dose/icrp74/generate_photon_effective_dose.py similarity index 100% rename from openmc/data/effective_dose/icrp74/generate_photon_effective_dose.py rename to openmc/data/dose/icrp74/generate_photon_effective_dose.py diff --git a/openmc/data/effective_dose/icrp74/neutrons.txt b/openmc/data/dose/icrp74/neutrons.txt similarity index 100% rename from openmc/data/effective_dose/icrp74/neutrons.txt rename to openmc/data/dose/icrp74/neutrons.txt diff --git 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zsR-+#rb^6rHe3n*%l0eJ7yLjTyf}(^P%zE#;CbAiqrg4D=eS>8fQdN19OG6S_e8hR1QxQzwJ3s*Ps8%7#3ZxEVYiF`ehfL*APP zK2&jA^BcZ|-de&~T@Mt`X}lM_r%Cl0 z8Q>?l&;EgQ_K08l9C^dfX}OlZGUh5NBfF{$f0F7dsc^{5U&zu)CoeY2Eb( ndarray +# Table shape: (N, 2) with columns [Energy (MeV), μen/ρ (cm^2/g)] +_MUEN_TABLES = { + ("nist126", "air"): _NIST126_AIR, +} + + +def mass_energy_absorption_coefficient( + material: str, data_source: str = "nist126" +) -> Tabulated1D: + """Return the mass energy-absorption coefficient as a function of energy. + + The mass energy-absorption coefficient, :math:`\mu_\text{en}/\rho`, is + defined as the fraction of incident photon energy absorbed in a material per + unit mass less the energy carried away by scattered photons. It is obtained + from `NIST Standard Reference Database 126 + `_: X-Ray Mass Attenuation Coefficients. + + Parameters + ---------- + material : {'air'} + Material compound for which to load coefficients. + data_source : {'nist126'} + Source library. + + Returns + ------- + Tabulated1D + Mass energy-absorption coefficient [cm^2/g] as a function of photon + energy [eV], using log-log interpolation. + + """ + cv.check_value("material", material, {"air"}) + cv.check_value("data_source", data_source, {"nist126"}) + + key = (data_source, material) + if key not in _MUEN_TABLES: + available = sorted({m for (ds, m) in _MUEN_TABLES.keys() if ds == data_source}) + raise ValueError( + f"No mass energy-absorption data for '{material}' in data source " + f"'{data_source}'. Available materials: {available}" + ) + + data = _MUEN_TABLES[key] + energy = data[:, 0].copy() * EV_PER_MEV # MeV -> eV + mu_en_coeffs = data[:, 1].copy() + return Tabulated1D(energy, mu_en_coeffs, + breakpoints=[len(energy)], interpolation=[5]) + + +# Used in mass_attenuation_coefficient function as a cache. +# Maps atomic number Z (int) -> Tabulated1D of (mu/rho) [cm^2/g] vs E [eV] +_MASS_ATTENUATION: dict[int, object] = {} + + +def mass_attenuation_coefficient(element): + """Return the photon mass attenuation coefficient as a function of energy. + + The mass energy-absorption coefficient, :math:`\mu_\text{en}/\rho`, is + defined as the fraction of incident photon energy absorbed in a material per + unit mass. Values for each element are obtained from `NIST Standard + Reference Database 8 `_: XCOM Photon Cross + Sections Database. + + Parameters + ---------- + element : str or int + Element symbol (e.g., 'Fe') or atomic number (e.g., 26). + + Returns + ------- + Tabulated1D + Mass attenuation coefficient [cm^2/g] as a function of photon energy + [eV], using log-log interpolation. + + """ + if not _MASS_ATTENUATION: + data_file = Path(__file__).with_name('mass_attenuation.h5') + with h5py.File(data_file, 'r') as f: + for key, dataset in f.items(): + energies, mu_rho = dataset[()] # shape (2, N) + _MASS_ATTENUATION[int(key)] = Tabulated1D( + energies, mu_rho, + breakpoints=[len(energies)], + interpolation=[5] # log-log + ) + + # Resolve element argument to atomic number + if isinstance(element, str): + if element not in ATOMIC_NUMBER: + raise ValueError(f"'{element}' is not a recognized element symbol") + Z = ATOMIC_NUMBER[element] + else: + Z = int(element) + + if Z not in _MASS_ATTENUATION: + raise ValueError(f"No mass attenuation data available for Z={Z}") + + return _MASS_ATTENUATION[Z] diff --git a/openmc/material.py b/openmc/material.py index 735a05743..239bc01f7 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -2,6 +2,7 @@ from __future__ import annotations from collections import defaultdict, namedtuple, Counter from collections.abc import Iterable from copy import deepcopy +from functools import reduce from numbers import Real from pathlib import Path import re @@ -22,8 +23,10 @@ from .mixin import IDManagerMixin from .utility_funcs import input_path from . import waste from openmc.checkvalue import PathLike -from openmc.stats import Univariate, Discrete, Mixture -from openmc.data.data import _get_element_symbol +from openmc.stats import Univariate, Discrete, Mixture, Tabular +from openmc.data.data import _get_element_symbol, JOULE_PER_EV +from openmc.data.function import Tabulated1D +from openmc.data import mass_energy_absorption_coefficient, dose_coefficients # Units for density supported by OpenMC @@ -409,6 +412,190 @@ class Material(IDManagerMixin): return combined + def get_photon_contact_dose_rate( + self, + dose_quantity: str = "absorbed-air", + build_up: float = 2.0, + by_nuclide: bool = False + ) -> float | dict[str, float]: + """Compute the photon contact dose rate (CDR) produced by radioactive decay + of the material. + + The contact dose rate is calculated from decay photon energy spectra for + each nuclide in the material, combined with photon mass attenuation data + for the material and the appropriate response function for the dose quantity. + A slab-geometry approximation and a photon build-up factor are used. + + Absorbed-air dose: + The approach follows the FISPACT-II manual (UKAEA-CCFE-RE(21)02 - May 2021). + Appendix C.7.1. + This method integrates over the photon energy: + + (B/2) * (mu_en_air(E) / mu_material(E)) * E * S(E) + + Effective dose: + The approach uses ICRP-116 effective dose coefficients to convert the photon + fluence due to decay photons to effective dose. + This method integrates over the photon energy: + + (B/2) * (h_e(E) / mu_material(E)) * S(E) + + where: + - mu_en_air(E) is the air mass energy-absorption coefficient, + - mu_material(E) is the photon mass attenuation coefficient of the material, + - S(E) is the photon emission spectrum per atom, + - h_e(E) is the ICRP-116 effective dose coefficient, + - B is the build-up factor, + - E is the photon energy. + + Parameters + ---------- + dose_quantity : {'absorbed-air', 'effective'}, optional + Specifies the dose quantity to be calculated. + The only supported options are 'absorbed-air' which implements the methodology + from FISPACT-II, and 'effective' which uses ICRP-116 effective dose coefficients. + build_up : float, optional. The default value is 2.0 as suggested in the FISPACT-II + manual. + by_nuclide : bool, optional + Specifies if the cdr should be returned for the material as a + whole or per nuclide. Default is False. + + Limitations + ---------- + This method does not implement correction from Bremsstrahlung particles which can be + relevant at close distances. + In addition, it computes the gamma contact dose rate only for the unstable nuclides + for which the radiation source specification is present in the chain file. + + Returns + ------- + cdr : float or dict[str, float] + Contact Dose Rate due to decay photons. + 'absorbed-air': returns the absorbed dose in air [Gy/hr]. + 'effective': returns the effective dose [Sv/hr]. + """ + + cv.check_type("by_nuclide", by_nuclide, bool) + cv.check_type("dose_quantity", dose_quantity, str) + cv.check_value("dose_quantity", dose_quantity, {'absorbed-air', 'effective'}) + cv.check_type("build_up", build_up, Real) + cv.check_greater_than("build_up", build_up, 0.0) + + nuc_densities = self.get_nuclide_atom_densities() + if not nuc_densities: + raise ValueError("Material has no nuclides; cannot compute mass attenuation") + + # Collect partial mass densities ρ_i [g/cm³] and elemental mass + # attenuation coefficients µ_i/ρ_i [cm²/g] per nuclide + nuc_attenuation = [] + for nuc, atom_density_bcm in nuc_densities.items(): + Z = openmc.data.zam(nuc)[0] + mu_over_rho = openmc.data.mass_attenuation_coefficient(Z) + rho_i = ( + atom_density_bcm * 1.0e24 + * openmc.data.atomic_mass(nuc) / openmc.data.AVOGADRO + ) + nuc_attenuation.append((rho_i, mu_over_rho)) + + # Build union energy grid across all nuclides + mu_e_vals = reduce(np.union1d, [t.x for _, t in nuc_attenuation]) + + # Build the material linear attenuation coefficient µ_material(E) [cm⁻¹] + # as the sum of ρ_i * (µ_i/ρ_i)(E) over all nuclides + mu_material_vals = np.zeros(len(mu_e_vals)) + for rho_i, mu_over_rho in nuc_attenuation: + mu_material_vals += rho_i * mu_over_rho(mu_e_vals) + mu_material = Tabulated1D( + mu_e_vals, mu_material_vals, breakpoints=[len(mu_e_vals)], interpolation=[5]) + + # CDR computation + cdr = {} + + geometry_factor_slab = 0.5 + + # ancillary conversion factors for clarity + seconds_per_hour = 3600.0 + grams_per_kg = 1000.0 + sv_per_psv = 1e-12 + + if dose_quantity == 'absorbed-air': + # mu_en/rho for air [cm²/g] as a function of energy [eV] + response_f = mass_energy_absorption_coefficient("air", data_source="nist126") + + # Factor to convert [eV cm²/(b g s)] to [Gy/h] + multiplier = (build_up * geometry_factor_slab * seconds_per_hour + * grams_per_kg * 1e24 * JOULE_PER_EV) + + elif dose_quantity == 'effective': + # effective dose as a function of photon fluence [pSv cm²] + response_f_x, response_f_y = dose_coefficients( + "photon", geometry='AP', data_source='icrp116') + response_f = Tabulated1D(response_f_x, response_f_y, breakpoints=[ + len(response_f_x)], interpolation=[5]) + + # Convert [pSv cm²/(b-s)] to [Sv/h] + multiplier = (build_up * geometry_factor_slab * seconds_per_hour + * sv_per_psv * 1e24) + + for nuc, nuc_atoms_per_bcm in self.get_nuclide_atom_densities().items(): + photon_source_per_atom = openmc.data.decay_photon_energy(nuc) + + # nuclides with no contribution + if photon_source_per_atom is None or nuc_atoms_per_bcm <= 0.0: + cdr[nuc] = 0.0 + continue + + if not isinstance(photon_source_per_atom, (Discrete, Tabular)): + raise ValueError( + f"Unknown decay photon energy data type for nuclide {nuc}" + f"value returned: {type(photon_source_per_atom)}" + ) + + e_vals = photon_source_per_atom.x + p_vals = photon_source_per_atom.p + + # Construct list of energies from (photon source, response function, + # mu_en_air) for clipping to common energy range + e_lists = [e_vals, response_f.x, mu_e_vals] + + # clip distributions for values outside the tabulated values + left_bound = max(a.min() for a in e_lists) + right_bound = min(a.max() for a in e_lists) + + mask = (e_vals >= left_bound) & (e_vals <= right_bound) + e_vals = e_vals[mask] + p_vals = p_vals[mask] + + if isinstance(photon_source_per_atom, Tabular): + # limit the computation to the tabulated mu_en_air range + e_union = reduce(np.union1d, e_lists) + e_union = e_union[(e_union >= left_bound) & (e_union <= right_bound)] + if len(e_union) < 2: + raise ValueError("Not enough overlapping energy points to compute CDR") + + # Histogram interpolation: each new point inherits the value of + # the nearest original point to its left + p_vals = p_vals[np.searchsorted(e_vals, e_union, side='right') - 1] + e_vals = e_union + + mu_vals = mu_material(e_vals) + if dose_quantity == 'absorbed-air': + # Compute (µ_en_air(E) / µ_material(E)) * E * S(E) + integrand = (response_f(e_vals) / mu_vals) * p_vals * e_vals + elif dose_quantity == 'effective': + # Compute (h_e(E) / µ_material(E)) * S(E) + integrand = (response_f(e_vals) / mu_vals) * p_vals + + if isinstance(photon_source_per_atom, Discrete): + cdr_nuc = np.sum(integrand) + elif isinstance(photon_source_per_atom, Tabular): + cdr_nuc = np.trapezoid(integrand, e_vals) + + # Compute air-absorbed dose [Gy/h] or effective dose [Sv/h] + cdr[nuc] = float(cdr_nuc * nuc_atoms_per_bcm * multiplier) + + return cdr if by_nuclide else sum(cdr.values()) + @classmethod def from_hdf5(cls, group: h5py.Group) -> Material: """Create material from HDF5 group diff --git a/pyproject.toml b/pyproject.toml index b2b5ff5e4..bf4011344 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -69,7 +69,7 @@ include = ['openmc*'] exclude = ['tests*'] [tool.setuptools.package-data] -"openmc.data.effective_dose" = ["**/*.txt"] +"openmc.data.dose" = ["**/*.txt"] "openmc.data" = ["*.txt", "*.DAT", "*.json", "*.h5"] "openmc.lib" = ["libopenmc.dylib", "libopenmc.so"] diff --git a/tests/unit_tests/test_data_mass_attenuation.py b/tests/unit_tests/test_data_mass_attenuation.py new file mode 100644 index 000000000..0fe12a7db --- /dev/null +++ b/tests/unit_tests/test_data_mass_attenuation.py @@ -0,0 +1,53 @@ +from pytest import approx, raises + +from openmc.data import mass_energy_absorption_coefficient, mass_attenuation_coefficient +from openmc.data.function import Tabulated1D + + +def test_mass_attenuation_type(): + mu = mass_attenuation_coefficient(26) # Fe + assert isinstance(mu, Tabulated1D) + + +def test_mass_attenuation_spot_values(): + # Spot checks for Fe (Z=26) against NIST data: first/last tabulated points + # and a mid-range value at 1 MeV + mu = mass_attenuation_coefficient(26) + assert mu(1e3) == approx(9085.0) + assert mu(1e6) == approx(0.05995) + assert mu(2e7) == approx(0.03224) + + +def test_mass_attenuation_caching(): + # Repeated calls with the same Z should return the identical object + mu1 = mass_attenuation_coefficient(26) + mu2 = mass_attenuation_coefficient('Fe') + assert mu1 is mu2 + + +def test_mass_attenuation_invalid_z(): + with raises(ValueError, match="Z=0"): + mass_attenuation_coefficient(0) + with raises(ValueError, match="Z=200"): + mass_attenuation_coefficient(200) + + +def test_mass_energy_absorption_type(): + # Spot checks on values from NIST tables + mu_en = mass_energy_absorption_coefficient("air") + assert isinstance(mu_en, Tabulated1D) + + +def test_mass_energy_absorption_spot_values(): + mu_en = mass_energy_absorption_coefficient("air") + assert mu_en(1e3) == approx(3.599e3) + assert mu_en(10.e3) == approx(4.742) + assert mu_en(2e7) == approx(1.311e-2) + + +def test_mass_energy_absorption_invalid(): + # Invalid material/data_source should raise an exception + with raises(ValueError): + mass_energy_absorption_coefficient("pasta") + with raises(ValueError): + mass_energy_absorption_coefficient("air", data_source="nist000") diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index 0b1b5fce2..58cd4d563 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -826,3 +826,58 @@ def test_material_from_constructor(): assert mat2.density == 1e-7 assert mat2.density_units == "g/cm3" assert mat2.nuclides == [] + + +def test_get_photon_contact_dose_rate(): + # Set chain file for testing + openmc.config['chain_file'] = Path(__file__).parents[1] / 'chain_simple.xml' + + # A purely stable material (Fe) should give zero dose + m_stable = openmc.Material() + m_stable.add_element('Fe', 1.0) + m_stable.set_density('g/cm3', 7.87) + assert m_stable.get_photon_contact_dose_rate('absorbed-air') == 0.0 + assert m_stable.get_photon_contact_dose_rate('effective') == 0.0 + + # I135 has a Discrete photon source (lines) + m_i135 = openmc.Material() + m_i135.add_nuclide('I135', 1.0) + m_i135.set_density('atom/b-cm', 1.0) + + cdr_abs = m_i135.get_photon_contact_dose_rate('absorbed-air') + cdr_eff = m_i135.get_photon_contact_dose_rate('effective') + assert cdr_abs == pytest.approx(6.091547e10, rel=1e-4) # [Gy/h] + assert cdr_eff == pytest.approx(6.102167e10, rel=1e-4) # [Sv/h] + + # Xe135 has a Tabular photon source (continuous distribution) + m_xe135 = openmc.Material() + m_xe135.add_nuclide('Xe135', 1.0) + m_xe135.set_density('atom/b-cm', 1.0) + + cdr_xe_abs = m_xe135.get_photon_contact_dose_rate('absorbed-air') + cdr_xe_eff = m_xe135.get_photon_contact_dose_rate('effective') + assert cdr_xe_abs == pytest.approx(7.886077e8, rel=1e-4) # [Gy/h] + assert cdr_xe_eff == pytest.approx(9.488298e8, rel=1e-4) # [Sv/h] + + # by_nuclide=True should return a dict whose values sum to the total + cdr_by_nuc = m_i135.get_photon_contact_dose_rate('absorbed-air', by_nuclide=True) + assert isinstance(cdr_by_nuc, dict) + assert 'I135' in cdr_by_nuc + assert sum(cdr_by_nuc.values()) == pytest.approx(cdr_abs) + + # For a mixed material the sum over nuclides must equal the total + m_mix = openmc.Material() + m_mix.add_nuclide('I135', 0.5) + m_mix.add_nuclide('Xe135', 0.5) + m_mix.set_density('atom/b-cm', 1.0) + cdr_mix_total = m_mix.get_photon_contact_dose_rate('absorbed-air') + cdr_mix_nuc = m_mix.get_photon_contact_dose_rate('absorbed-air', by_nuclide=True) + assert sum(cdr_mix_nuc.values()) == pytest.approx(cdr_mix_total) + + # Input validation + with pytest.raises(ValueError): + m_i135.get_photon_contact_dose_rate('invalid-quantity') + with pytest.raises(TypeError): + m_i135.get_photon_contact_dose_rate('absorbed-air', build_up='two') + with pytest.raises(ValueError): + m_i135.get_photon_contact_dose_rate('absorbed-air', build_up=-1.0) diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index 9d07eda0d..aa8bcae5f 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -612,6 +612,7 @@ def test_mesh_get_homogenized_materials(): @pytest.fixture def sphere_model(): + openmc.reset_auto_ids() # Model with three materials separated by planes x=0 and z=0 mats = [] for i in range(3): From b796afb5911860d6c22844108ee435fd93d7b5a9 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 4 Mar 2026 06:10:54 -0600 Subject: [PATCH 279/373] Correction to surface normal determination in SolidRayTrace plots (#3846) --- src/plot.cpp | 21 +++++++++++++++++---- 1 file changed, 17 insertions(+), 4 deletions(-) diff --git a/src/plot.cpp b/src/plot.cpp index 5e3342dd6..b03c51e7e 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -1847,7 +1847,10 @@ void PhongRay::on_intersection() // the normal or the diffuse lighting contribution reflected_ = true; result_color_ = plot_.colors_[hit_id]; - Direction to_light = plot_.light_location_ - r(); + // The ray has been advanced slightly past the boundary. Use an + // approximation to the actual hit point for stable normal/lighting. + Position r_hit = r() - TINY_BIT * u(); + Direction to_light = plot_.light_location_ - r_hit; to_light /= to_light.norm(); // TODO @@ -1868,12 +1871,22 @@ void PhongRay::on_intersection() // Get surface pointer const auto& surf = model::surfaces.at(surface_index()); - Direction normal = surf->normal(r_local()); + // The crossed surface may be on a higher coordinate level than the + // innermost local coordinates, so we check the surface's coordinate level + // to find the appropriate coordinate level to use for the normal + // calculation + int surf_level = boundary().coord_level() - 1; + // ensure surface level is within bounds of current coordinate stack + surf_level = std::max(0, std::min(surf_level, n_coord() - 1)); + + Position r_hit_level = + coord(surf_level).r() - TINY_BIT * coord(surf_level).u(); + Direction normal = surf->normal(r_hit_level); normal /= normal.norm(); - // Need to apply translations to find the normal vector in + // Need to apply rotations to find the normal vector in // the base level universe's coordinate system. - for (int lev = n_coord() - 2; lev >= 0; --lev) { + for (int lev = surf_level - 1; lev >= 0; --lev) { if (coord(lev + 1).rotated()) { const Cell& c {*model::cells[coord(lev).cell()]}; normal = normal.inverse_rotate(c.rotation_); From 70be6500038174a313d2245ae9825ddb375444c5 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 4 Mar 2026 14:17:48 +0200 Subject: [PATCH 280/373] Implement surface flux tallies (#3742) Co-authored-by: Paul Romano --- docs/source/io_formats/settings.rst | 17 +++ docs/source/methods/tallies.rst | 66 +++++++++- docs/source/usersguide/tallies.rst | 13 +- include/openmc/settings.h | 2 + include/openmc/tallies/tally_scoring.h | 12 +- openmc/settings.py | 55 ++++++++ src/finalize.cpp | 2 + src/particle.cpp | 25 ++-- src/settings.cpp | 10 ++ src/tallies/filter_surface.cpp | 6 +- src/tallies/tally.cpp | 48 +++++-- src/tallies/tally_scoring.cpp | 66 +++++++++- .../filter_musurface/inputs_true.dat | 2 +- .../filter_musurface/results_true.dat | 8 ++ .../regression_tests/filter_musurface/test.py | 5 +- .../surface_tally/results_true.dat | 16 +-- tests/regression_tests/surface_tally/test.py | 1 - tests/unit_tests/test_settings.py | 4 + tests/unit_tests/test_surface_flux.py | 120 ++++++++++++++++++ 19 files changed, 424 insertions(+), 54 deletions(-) create mode 100644 tests/unit_tests/test_surface_flux.py diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index db72984a6..e4ab0e169 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -1234,6 +1234,23 @@ attributes/sub-elements: are not eligible to store any particles when using ``cell``, ``cellfrom`` or ``cellto`` attributes. It is recommended to use surface IDs instead. +------------------------------------ +```` Element +------------------------------------ + +The ```` element specifies the surface flux cosine cutoff. + + *Default*: 0.001 + +----------------------------------- +```` Element +----------------------------------- + +The ```` element specifies the surface flux cosine +substitution ratio. + + *Default*: 0.5 + ------------------------------ ```` Element ------------------------------ diff --git a/docs/source/methods/tallies.rst b/docs/source/methods/tallies.rst index 27a3f873a..f2c22ab22 100644 --- a/docs/source/methods/tallies.rst +++ b/docs/source/methods/tallies.rst @@ -205,7 +205,71 @@ had a collision at every event. Thus, for tallies with outgoing-energy filters or for tallies of scattering moments (which require the scattering cosine of the change-in-angle), we must use an analog estimator. -.. TODO: Add description of surface current tallies +----------------------------------- +Surface-Integrated Flux and Current +----------------------------------- + +Surface tallies allow you to measure particle behavior as they cross specific +boundaries in your geometry. Unlike volume tallies, which integrate over a +volumetric region, surface tallies capture the current or flux passing through a +surface. Surface tallies are estimated using an analog estimator. + +Current Score +------------- + +When tallying the current across a surface, we simply count the weight of +particles that cross the surface of interest: + + +.. math:: + :label: analog-current-estimator + + J = \frac{1}{W} \sum_{i \in S} w_i. + +where :math:`J` is the area-integrated current passing through surface +:math:`S`, :math:`W` is the total starting weight of the particles, and +:math:`w_i` is the weight of the particle as it crosses the surface :math:`S`. + +Flux Score +---------- + +When tallying flux over a surface, we use the relationship between current and +flux: + + +.. math:: + :label: surface-flux-estimator + + \phi_S = \frac{1}{W} \sum_{i \in S} \frac{w_i}{|\mu|}. + +where :math:`\phi_S` is the area-integrated flux over surface :math:`S`, +:math:`W` is the total starting weight of the particles, :math:`w_i` is the +weight of the particle as it crosses the surface :math:`S` and :math:`\mu` is +the cosine of angle between the particle direction and the surface normal. + +This equation diverges when the particle crossing the surface is nearly parallel +to it (that is, as :math:`\mu` approaches zero). To remove this divergence, +OpenMC scores: + +.. math:: + :label: modified-surface-flux-estimator + + \phi_S = \frac{1}{W} \sum_{i \in S} w_i f(\mu). + +and the function :math:`f` is defined by: + +.. math:: + f(\mu) = \begin{cases} + \frac{1}{|\mu|} & |\mu| > \mu_\text{cut} \\ + \frac{1}{c\mu_\text{cut}} & |\mu| \le \mu_\text{cut} + \end{cases} + +where :math:`\mu_\text{cut}` is the grazing cosine cutoff and :math:`c` is the +cosine substitution ratio. The parameters :math:`\mu_\text{cut}` and :math:`c` +can be set by the user via the :attr:`openmc.Settings.surface_grazing_cutoff` +and :attr:`openmc.Settings.surface_grazing_ratio` attributes, respectively. The +default values for these parameters are 0.001 and 0.5 as recommended by +`Favorite, Thomas, and Booth `_. .. _tallies_statistics: diff --git a/docs/source/usersguide/tallies.rst b/docs/source/usersguide/tallies.rst index 5b5630556..20a89cea7 100644 --- a/docs/source/usersguide/tallies.rst +++ b/docs/source/usersguide/tallies.rst @@ -261,18 +261,21 @@ The following tables show all valid scores: +----------------------+---------------------------------------------------+ |Score | Description | +======================+===================================================+ - |current |Used in combination with a meshsurface filter: | + |current |It may not be used in conjunction with any other | + | |score except flux. | + | | | + | |When used in combination with a meshsurface filter:| | |Partial currents on the boundaries of each cell in | - | |a mesh. It may not be used in conjunction with any | - | |other score. Only energy and mesh filters may be | - | |used. | - | |Used in combination with a surface filter: | + | |a mesh. | + | | | + | |When used in combination with a surface filter: | | |Net currents on any surface previously defined in | | |the geometry. It may be used along with any other | | |filter, except meshsurface filters. | | |Surfaces can alternatively be defined with cell | | |from and cell filters thereby resulting in tallying| | |partial currents. | + | | | | |Units are particles per source particle. | +----------------------+---------------------------------------------------+ |events |Number of scoring events. Units are events per | diff --git a/include/openmc/settings.h b/include/openmc/settings.h index b369c99fe..19ef6e5d2 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -181,6 +181,8 @@ extern int64_t ssw_cell_id; //!< Cell id for the surface source //!< write setting extern SSWCellType ssw_cell_type; //!< Type of option for the cell //!< argument of surface source write +extern double surface_grazing_cutoff; //!< surface flux cosine cutoff +extern double surface_grazing_ratio; //!< surface flux substitution ratio extern TemperatureMethod temperature_method; //!< method for choosing temperatures extern double diff --git a/include/openmc/tallies/tally_scoring.h b/include/openmc/tallies/tally_scoring.h index c3ab779e6..29b3ec6e5 100644 --- a/include/openmc/tallies/tally_scoring.h +++ b/include/openmc/tallies/tally_scoring.h @@ -101,11 +101,19 @@ void score_tracklength_tally(Particle& p, double distance); //! \param total_distance The distance in [cm] traveled by the particle void score_timed_tracklength_tally(Particle& p, double total_distance); -//! Score surface or mesh-surface tallies for particle currents. +//! Score mesh-surface tallies for particle currents. // //! \param p The particle being tracked //! \param tallies A vector of the indices of the tallies to score to -void score_surface_tally(Particle& p, const vector& tallies); +void score_meshsurface_tally(Particle& p, const vector& tallies); + +//! Score surface tallies for particle currents. +// +//! \param p The particle being tracked +//! \param tallies A vector of the indices of the tallies to score to +//! \param surf The surface being crossed +void score_surface_tally( + Particle& p, const vector& tallies, const Surface& surf); //! Score the pulse-height tally //! This is triggered at the end of every particle history diff --git a/openmc/settings.py b/openmc/settings.py index 2ad1d06e7..342fd5e53 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -289,6 +289,14 @@ class Settings: :cellto: Cell ID used to determine if particles crossing identified surfaces are to be banked. Particles going to this declared cell will be banked (int) + surface_grazing_cutoff : float + Surface flux cosine cutoff. If not specified, the default value is + 0.001. For more information, see the surface tally section in the theory + manual. + surface_grazing_ratio : float + Surface flux cosine substitution ratio. If not specified, the default + value is 0.5. For more information, see the surface tally section in the + theory manual. survival_biasing : bool Indicate whether survival biasing is to be used tabular_legendre : dict @@ -399,6 +407,8 @@ class Settings: self._uniform_source_sampling = None self._seed = None self._stride = None + self._surface_grazing_cutoff = None + self._surface_grazing_ratio = None self._survival_biasing = None self._free_gas_threshold = None @@ -710,6 +720,27 @@ class Settings: cv.check_greater_than('random number generator stride', stride, 0) self._stride = stride + @property + def surface_grazing_cutoff(self) -> float: + return self._surface_grazing_cutoff + + @surface_grazing_cutoff.setter + def surface_grazing_cutoff(self, surface_grazing_cutoff: float): + cv.check_type('surface grazing cutoff', surface_grazing_cutoff, float) + cv.check_greater_than('surface grazing cutoff', surface_grazing_cutoff, 0.0) + cv.check_less_than('surface grazing cutoff', surface_grazing_cutoff, 1.0) + self._surface_grazing_cutoff = surface_grazing_cutoff + + @property + def surface_grazing_ratio(self) -> float: + return self._surface_grazing_ratio + + @surface_grazing_ratio.setter + def surface_grazing_ratio(self, surface_grazing_ratio: float): + cv.check_type('surface grazing ratio', surface_grazing_ratio, float) + cv.check_greater_than('surface grazing ratio', surface_grazing_ratio, 0.0) + self._surface_grazing_ratio = surface_grazing_ratio + @property def survival_biasing(self) -> bool: return self._survival_biasing @@ -1625,6 +1656,16 @@ class Settings: element = ET.SubElement(root, "stride") element.text = str(self._stride) + def _create_surface_grazing_cutoff_subelement(self, root): + if self._surface_grazing_cutoff is not None: + element = ET.SubElement(root, "surface_grazing_cutoff") + element.text = str(self._surface_grazing_cutoff) + + def _create_surface_grazing_ratio_subelement(self, root): + if self._surface_grazing_ratio is not None: + element = ET.SubElement(root, "surface_grazing_ratio") + element.text = str(self._surface_grazing_ratio) + def _create_survival_biasing_subelement(self, root): if self._survival_biasing is not None: element = ET.SubElement(root, "survival_biasing") @@ -2128,6 +2169,16 @@ class Settings: if text is not None: self.stride = int(text) + def _surface_grazing_cutoff_from_xml_element(self, root): + text = get_text(root, 'surface_grazing_cutoff') + if text is not None: + self.surface_grazing_cutoff = float(text) + + def _surface_grazing_ratio_from_xml_element(self, root): + text = get_text(root, 'surface_grazing_ratio') + if text is not None: + self.surface_grazing_ratio = float(text) + def _survival_biasing_from_xml_element(self, root): text = get_text(root, 'survival_biasing') if text is not None: @@ -2435,6 +2486,8 @@ class Settings: self._create_ptables_subelement(element) self._create_seed_subelement(element) self._create_stride_subelement(element) + self._create_surface_grazing_cutoff_subelement(element) + self._create_surface_grazing_ratio_subelement(element) self._create_survival_biasing_subelement(element) self._create_cutoff_subelement(element) self._create_entropy_mesh_subelement(element, mesh_memo) @@ -2549,6 +2602,8 @@ class Settings: settings._ptables_from_xml_element(elem) settings._seed_from_xml_element(elem) settings._stride_from_xml_element(elem) + settings._surface_grazing_cutoff_from_xml_element(elem) + settings._surface_grazing_ratio_from_xml_element(elem) settings._survival_biasing_from_xml_element(elem) settings._cutoff_from_xml_element(elem) settings._entropy_mesh_from_xml_element(elem, meshes) diff --git a/src/finalize.cpp b/src/finalize.cpp index 4ac6d09f3..e82e00b4c 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -123,6 +123,8 @@ int openmc_finalize() settings::restart_run = false; settings::run_CE = true; settings::run_mode = RunMode::UNSET; + settings::surface_grazing_cutoff = 0.001; + settings::surface_grazing_ratio = 0.5; settings::solver_type = SolverType::MONTE_CARLO; settings::source_latest = false; settings::source_rejection_fraction = 0.05; diff --git a/src/particle.cpp b/src/particle.cpp index 8d0e5b3f0..0a0635598 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -302,6 +302,8 @@ void Particle::event_cross_surface() surface() = boundary().surface(); n_coord() = boundary().coord_level(); + const auto& surf {*model::surfaces[surface_index()].get()}; + if (boundary().lattice_translation()[0] != 0 || boundary().lattice_translation()[1] != 0 || boundary().lattice_translation()[2] != 0) { @@ -312,15 +314,14 @@ void Particle::event_cross_surface() event() = TallyEvent::LATTICE; } else { // Particle crosses surface - const auto& surf {model::surfaces[surface_index()].get()}; // If BC, add particle to surface source before crossing surface - if (surf->surf_source_ && surf->bc_) { - add_surf_source_to_bank(*this, *surf); + if (surf.surf_source_ && surf.bc_) { + add_surf_source_to_bank(*this, surf); } - this->cross_surface(*surf); + this->cross_surface(surf); // If no BC, add particle to surface source after crossing surface - if (surf->surf_source_ && !surf->bc_) { - add_surf_source_to_bank(*this, *surf); + if (surf.surf_source_ && !surf.bc_) { + add_surf_source_to_bank(*this, surf); } if (settings::weight_window_checkpoint_surface) { apply_weight_windows(*this); @@ -329,7 +330,7 @@ void Particle::event_cross_surface() } // Score cell to cell partial currents if (!model::active_surface_tallies.empty()) { - score_surface_tally(*this, model::active_surface_tallies); + score_surface_tally(*this, model::active_surface_tallies, surf); } } @@ -346,7 +347,7 @@ void Particle::event_collide() // pre-collision direction to figure out what mesh surfaces were crossed if (!model::active_meshsurf_tallies.empty()) - score_surface_tally(*this, model::active_meshsurf_tallies); + score_meshsurface_tally(*this, model::active_meshsurf_tallies); // Clear surface component surface() = SURFACE_NONE; @@ -648,7 +649,7 @@ void Particle::cross_vacuum_bc(const Surface& surf) // physically moving the particle forward slightly r() += TINY_BIT * u(); - score_surface_tally(*this, model::active_meshsurf_tallies); + score_meshsurface_tally(*this, model::active_meshsurf_tallies); } // Score to global leakage tally @@ -680,13 +681,13 @@ void Particle::cross_reflective_bc(const Surface& surf, Direction new_u) // with a mesh boundary if (!model::active_surface_tallies.empty()) { - score_surface_tally(*this, model::active_surface_tallies); + score_surface_tally(*this, model::active_surface_tallies, surf); } if (!model::active_meshsurf_tallies.empty()) { Position r {this->r()}; this->r() -= TINY_BIT * u(); - score_surface_tally(*this, model::active_meshsurf_tallies); + score_meshsurface_tally(*this, model::active_meshsurf_tallies); this->r() = r; } @@ -736,7 +737,7 @@ void Particle::cross_periodic_bc( if (!model::active_meshsurf_tallies.empty()) { Position r {this->r()}; this->r() -= TINY_BIT * u(); - score_surface_tally(*this, model::active_meshsurf_tallies); + score_meshsurface_tally(*this, model::active_meshsurf_tallies); this->r() = r; } diff --git a/src/settings.cpp b/src/settings.cpp index ee8edd4a5..6b159f6e9 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -136,6 +136,8 @@ int64_t ssw_max_particles; int64_t ssw_max_files; int64_t ssw_cell_id {C_NONE}; SSWCellType ssw_cell_type {SSWCellType::None}; +double surface_grazing_cutoff {0.001}; +double surface_grazing_ratio {0.5}; TemperatureMethod temperature_method {TemperatureMethod::NEAREST}; double temperature_tolerance {10.0}; double temperature_default {293.6}; @@ -678,6 +680,14 @@ void read_settings_xml(pugi::xml_node root) free_gas_threshold = std::stod(get_node_value(root, "free_gas_threshold")); } + // Surface grazing + if (check_for_node(root, "surface_grazing_cutoff")) + surface_grazing_cutoff = + std::stod(get_node_value(root, "surface_grazing_cutoff")); + if (check_for_node(root, "surface_grazing_ratio")) + surface_grazing_ratio = + std::stod(get_node_value(root, "surface_grazing_ratio")); + // Survival biasing if (check_for_node(root, "survival_biasing")) { survival_biasing = get_node_value_bool(root, "survival_biasing"); diff --git a/src/tallies/filter_surface.cpp b/src/tallies/filter_surface.cpp index 82f3d7178..4a636f1aa 100644 --- a/src/tallies/filter_surface.cpp +++ b/src/tallies/filter_surface.cpp @@ -52,11 +52,7 @@ void SurfaceFilter::get_all_bins( auto search = map_.find(p.surface_index()); if (search != map_.end()) { match.bins_.push_back(search->second); - if (p.surface() < 0) { - match.weights_.push_back(-1.0); - } else { - match.weights_.push_back(1.0); - } + match.weights_.push_back(1.0); } } diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 13225adca..3fe48c1b0 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -540,6 +540,8 @@ void Tally::set_scores(const vector& scores) bool legendre_present = false; bool cell_present = false; bool cellfrom_present = false; + bool material_present = false; + bool materialfrom_present = false; bool surface_present = false; bool meshsurface_present = false; bool non_cell_energy_present = false; @@ -556,12 +558,21 @@ void Tally::set_scores(const vector& scores) cellfrom_present = true; } else if (filt->type() == FilterType::CELL) { cell_present = true; + } else if (filt->type() == FilterType::MATERIALFROM) { + materialfrom_present = true; + } else if (filt->type() == FilterType::MATERIAL) { + material_present = true; } else if (filt->type() == FilterType::SURFACE) { surface_present = true; } else if (filt->type() == FilterType::MESH_SURFACE) { meshsurface_present = true; } } + bool surface_types_present = + (surface_present || cellfrom_present || materialfrom_present); + bool non_meshsurface_types_present = + (surface_present || cell_present || cellfrom_present || material_present || + materialfrom_present); // Iterate over the given scores. for (auto score_str : scores) { @@ -583,6 +594,12 @@ void Tally::set_scores(const vector& scores) fatal_error("Cannot tally flux for an individual nuclide."); if (energyout_present) fatal_error("Cannot tally flux with an outgoing energy filter."); + if (surface_types_present) { + if (meshsurface_present) + fatal_error("OpenMC does not support mesh surface fluxes yet"); + type_ = TallyType::SURFACE; + estimator_ = TallyEstimator::ANALOG; + } break; case SCORE_TOTAL: @@ -615,16 +632,14 @@ void Tally::set_scores(const vector& scores) case SCORE_CURRENT: // Check which type of current is desired: mesh or surface currents. - if (surface_present || cell_present || cellfrom_present) { - if (meshsurface_present) + if (meshsurface_present) { + if (non_meshsurface_types_present) fatal_error("Cannot tally mesh surface currents in the same tally as " "normal surface currents"); - type_ = TallyType::SURFACE; - estimator_ = TallyEstimator::ANALOG; - } else if (meshsurface_present) { type_ = TallyType::MESH_SURFACE; } else { - fatal_error("Cannot tally currents without surface type filters"); + type_ = TallyType::SURFACE; + estimator_ = TallyEstimator::ANALOG; } break; @@ -681,15 +696,20 @@ void Tally::set_scores(const vector& scores) "in multi-group mode"); } - // Make sure current scores are not mixed in with volumetric scores. - if (type_ == TallyType::SURFACE || type_ == TallyType::MESH_SURFACE) { - if (scores_.size() != 1) - fatal_error("Cannot tally other scores in the same tally as surface " - "currents."); + // Make sure mesh surface tallies contain only current score. + if (meshsurface_present) { + if ((scores_[0] != SCORE_CURRENT) || (scores_.size() > 1)) + fatal_error("Cannot tally score other than 'current' when using a " + "mesh-surface filter."); + } + + // Make sure surface tallies contain only surface type scores score. + if (type_ == TallyType::SURFACE) { + for (auto sc : scores_) + if ((sc != SCORE_CURRENT) && (sc != SCORE_FLUX)) + fatal_error("Cannot tally scores other than 'current' or 'flux' " + "when using surface filters."); } - if ((surface_present || meshsurface_present) && scores_[0] != SCORE_CURRENT) - fatal_error("Cannot tally score other than 'current' when using a surface " - "or mesh-surface filter."); } void Tally::set_nuclides(pugi::xml_node node) diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index cc7b16f44..4210b034a 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -14,6 +14,7 @@ #include "openmc/settings.h" #include "openmc/simulation.h" #include "openmc/string_utils.h" +#include "openmc/surface.h" #include "openmc/tallies/derivative.h" #include "openmc/tallies/filter.h" #include "openmc/tallies/filter_cell.h" @@ -2610,7 +2611,7 @@ void score_collision_tally(Particle& p) match.bins_present_ = false; } -void score_surface_tally(Particle& p, const vector& tallies) +void score_meshsurface_tally(Particle& p, const vector& tallies) { double current = p.wgt_last(); @@ -2654,6 +2655,69 @@ void score_surface_tally(Particle& p, const vector& tallies) match.bins_present_ = false; } +void score_surface_tally( + Particle& p, const vector& tallies, const Surface& surf) +{ + double wgt = p.wgt_last(); + + // Sign for net current: +1 if crossing outward (in direction of normal), + // -1 if crossing inward + double current_sign = (p.surface() > 0) ? 1.0 : -1.0; + + // Determine absolute cosine of angle between particle direction and surface + // normal, needed for the surface-crossing flux estimator. + auto n = surf.normal(p.r()); + n /= n.norm(); + double abs_mu = std::min(std::abs(p.u().dot(n)), 1.0); + if (abs_mu < settings::surface_grazing_cutoff) + abs_mu = settings::surface_grazing_ratio * settings::surface_grazing_cutoff; + + for (auto i_tally : tallies) { + auto& tally {*model::tallies[i_tally]}; + + // Initialize an iterator over valid filter bin combinations. If there are + // no valid combinations, use a continue statement to ensure we skip the + // assume_separate break below. + auto filter_iter = FilterBinIter(tally, p); + auto end = FilterBinIter(tally, true, &p.filter_matches()); + if (filter_iter == end) + continue; + + // Loop over filter bins. + for (; filter_iter != end; ++filter_iter) { + auto filter_index = filter_iter.index_; + auto filter_weight = filter_iter.weight_; + + // Loop over scores. + for (auto score_index = 0; score_index < tally.scores_.size(); + ++score_index) { + auto score_bin = tally.scores_[score_index]; + double score; + if (score_bin == SCORE_CURRENT) { + // Net current: weight carries the sign of the crossing direction. + score = wgt * current_sign; + } else { + // SCORE_FLUX: surface-crossing estimator phi_S = sum(w / |mu|). + score = wgt / abs_mu; + } +#pragma omp atomic + tally.results_(filter_index, score_index, TallyResult::VALUE) += + score * filter_weight; + } + } + // If the user has specified that we can assume all tallies are spatially + // separate, this implies that once a tally has been scored to, we needn't + // check the others. This cuts down on overhead when there are many + // tallies specified + if (settings::assume_separate) + break; + } + + // Reset all the filter matches for the next tally event. + for (auto& match : p.filter_matches()) + match.bins_present_ = false; +} + void score_pulse_height_tally(Particle& p, const vector& tallies) { // The pulse height tally in OpenMC hijacks the logic of CellFilter and diff --git a/tests/regression_tests/filter_musurface/inputs_true.dat b/tests/regression_tests/filter_musurface/inputs_true.dat index 6db8543c2..b457f5028 100644 --- a/tests/regression_tests/filter_musurface/inputs_true.dat +++ b/tests/regression_tests/filter_musurface/inputs_true.dat @@ -31,7 +31,7 @@ 1 2 - current + current flux diff --git a/tests/regression_tests/filter_musurface/results_true.dat b/tests/regression_tests/filter_musurface/results_true.dat index 4cdd7dbf5..657c141a0 100644 --- a/tests/regression_tests/filter_musurface/results_true.dat +++ b/tests/regression_tests/filter_musurface/results_true.dat @@ -5,7 +5,15 @@ tally 1: 0.000000E+00 0.000000E+00 0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 9.230000E-01 1.791510E-01 +3.294304E+00 +2.314403E+00 3.869000E+00 3.002523E+00 +5.154125E+00 +5.314334E+00 diff --git a/tests/regression_tests/filter_musurface/test.py b/tests/regression_tests/filter_musurface/test.py index f2ec96b49..bfc12a47c 100644 --- a/tests/regression_tests/filter_musurface/test.py +++ b/tests/regression_tests/filter_musurface/test.py @@ -1,6 +1,3 @@ -import numpy as np -from math import pi - import openmc import pytest @@ -32,7 +29,7 @@ def model(): mu_filter = openmc.MuSurfaceFilter([-1.0, -0.5, 0.0, 0.5, 1.0]) tally = openmc.Tally() tally.filters = [surf_filter, mu_filter] - tally.scores = ['current'] + tally.scores = ['current', 'flux'] model.tallies.append(tally) return model diff --git a/tests/regression_tests/surface_tally/results_true.dat b/tests/regression_tests/surface_tally/results_true.dat index 70d5cad2c..e50102a88 100644 --- a/tests/regression_tests/surface_tally/results_true.dat +++ b/tests/regression_tests/surface_tally/results_true.dat @@ -15,14 +15,14 @@ mean,std. dev. 5.5000000e-03,1.0979779e-03 1.2500000e-02,1.5438048e-03 4.4700000e-02,1.9035055e-03 -7.3000000e-03,9.8938814e-04 -3.6600000e-02,2.5086517e-03 -4.1600000e-02,2.4864075e-03 -4.2380000e-01,9.6087923e-03 -1.0000000e-04,1.0000000e-04 -1.5000000e-03,4.5338235e-04 -3.0000000e-04,1.5275252e-04 -1.7300000e-02,1.4609738e-03 +-7.3000000e-03,9.8938814e-04 +-3.6600000e-02,2.5086517e-03 +-4.1600000e-02,2.4864075e-03 +-4.2380000e-01,9.6087923e-03 +-1.0000000e-04,1.0000000e-04 +-1.5000000e-03,4.5338235e-04 +-3.0000000e-04,1.5275252e-04 +-1.7300000e-02,1.4609738e-03 -7.3000000e-03,9.8938814e-04 -3.6600000e-02,2.5086517e-03 -4.1600000e-02,2.4864075e-03 diff --git a/tests/regression_tests/surface_tally/test.py b/tests/regression_tests/surface_tally/test.py index e496ac0f6..aa03a8aa2 100644 --- a/tests/regression_tests/surface_tally/test.py +++ b/tests/regression_tests/surface_tally/test.py @@ -169,7 +169,6 @@ class SurfaceTallyTestHarness(PyAPITestHarness): # Extract the relevant data as a CSV string. cols = ('mean', 'std. dev.') return df.to_csv(None, columns=cols, index=False, float_format='%.7e') - return outstr def test_surface_tally(): diff --git a/tests/unit_tests/test_settings.py b/tests/unit_tests/test_settings.py index fe618fd2d..9f693802c 100644 --- a/tests/unit_tests/test_settings.py +++ b/tests/unit_tests/test_settings.py @@ -21,6 +21,8 @@ def test_export_to_xml(run_in_tmpdir): s.statepoint = {'batches': [50, 150, 500, 1000]} s.surf_source_read = {'path': 'surface_source_1.h5'} s.surf_source_write = {'surface_ids': [2], 'max_particles': 200} + s.surface_grazing_ratio = 0.7 + s.surface_grazing_cutoff = 0.1 s.confidence_intervals = True s.ptables = True s.plot_seed = 100 @@ -107,6 +109,8 @@ def test_export_to_xml(run_in_tmpdir): assert s.statepoint == {'batches': [50, 150, 500, 1000]} assert s.surf_source_read['path'].name == 'surface_source_1.h5' assert s.surf_source_write == {'surface_ids': [2], 'max_particles': 200} + assert s.surface_grazing_ratio == 0.7 + assert s.surface_grazing_cutoff == 0.1 assert s.confidence_intervals assert s.ptables assert s.plot_seed == 100 diff --git a/tests/unit_tests/test_surface_flux.py b/tests/unit_tests/test_surface_flux.py new file mode 100644 index 000000000..4e067ffe2 --- /dev/null +++ b/tests/unit_tests/test_surface_flux.py @@ -0,0 +1,120 @@ +"""Tests for surface flux tallying via flux score + SurfaceFilter.""" + +import math +import pytest + +import openmc + + +@pytest.fixture +def two_cell_model(): + """Simple two-cell slab model with a monodirectional fixed source. + + Cell1 occupies x in [-10, 0], cell2 x in [0, 10]. The source fires all + particles from (-5, 0, 0) in the +x direction with weight 1. Every + particle therefore crosses the surface at x=0 from cell1 into cell2 at + mu = 1 (normal incidence). + """ + openmc.reset_auto_ids() + model = openmc.Model() + + xmin = openmc.XPlane(-10.0, boundary_type="vacuum") + xmid = openmc.XPlane(0.0) + xmax = openmc.XPlane(10.0, boundary_type="vacuum") + ymin = openmc.YPlane(-10.0, boundary_type="vacuum") + ymax = openmc.YPlane(10.0, boundary_type="vacuum") + zmin = openmc.ZPlane(-10.0, boundary_type="vacuum") + zmax = openmc.ZPlane(10.0, boundary_type="vacuum") + + cell1 = openmc.Cell(region=+xmin & -xmid & +ymin & -ymax & +zmin & -zmax) + cell2 = openmc.Cell(region=+xmid & -xmax & +ymin & -ymax & +zmin & -zmax) + model.geometry = openmc.Geometry([cell1, cell2]) + + src = openmc.IndependentSource() + src.space = openmc.stats.Point((-5.0, 0.0, 0.0)) + src.angle = openmc.stats.Monodirectional((1.0, 0.0, 0.0)) + + model.settings.run_mode = 'fixed source' + model.settings.batches = 1 + model.settings.particles = 100 + model.settings.source = src + + return model, xmid, cell1, cell2 + + +def test_surface_filter_flux_normal_incidence(two_cell_model, run_in_tmpdir): + """SurfaceFilter + flux at mu=1 gives w/|mu| = 1.0 per source particle.""" + model, xmid, *_ = two_cell_model + + surf_filter = openmc.SurfaceFilter([xmid]) + flux_tally = openmc.Tally() + flux_tally.filters = [surf_filter] + flux_tally.scores = ['flux'] + model.tallies = [flux_tally] + + model.run(apply_tally_results=True) + flux_mean = flux_tally.mean.flat[0] + + # Every particle crosses at mu=1 with weight 1, so flux = 1.0 + assert flux_mean == pytest.approx(1.0, rel=1e-8) + + +def test_surface_filter_current_outward(two_cell_model, run_in_tmpdir): + """SurfaceFilter + current gives +1.0 for purely outward crossings.""" + model, xmid, *_ = two_cell_model + + surf_filter = openmc.SurfaceFilter([xmid]) + current_tally = openmc.Tally() + current_tally.filters = [surf_filter] + current_tally.scores = ['current'] + model.tallies = [current_tally] + + model.run(apply_tally_results=True) + current_mean = current_tally.mean.flat[0] + + # All crossings are outward → net current = +1.0 + assert current_mean == pytest.approx(1.0) + + +def test_surface_filter_flux_angled(two_cell_model, run_in_tmpdir): + """Surface flux at 60-degree incidence gives w/|mu| = 2.0.""" + model, xmid, *_ = two_cell_model + + # Modify source to use 60-degree angle from normal: mu = cos(60°) = 0.5 + mu = ux = 0.5 + uy = math.sqrt(1.0 - ux**2) + model.settings.source[0].angle = openmc.stats.Monodirectional((ux, uy, 0.0)) + + surf_filter = openmc.SurfaceFilter([xmid]) + flux_tally = openmc.Tally() + flux_tally.filters = [surf_filter] + flux_tally.scores = ['flux'] + model.tallies = [flux_tally] + + model.run(apply_tally_results=True) + flux_mean = flux_tally.mean.flat[0] + + # flux = w/|mu| = 1/0.5 = 2.0 + assert flux_mean == pytest.approx(1.0 / mu) + + +def test_cellfrom_filter_flux_directional(two_cell_model, run_in_tmpdir): + """SurfaceFilter + CellFromFilter + flux scores only the correct direction.""" + model, xmid, cell1, cell2 = two_cell_model + + surf_filter = openmc.SurfaceFilter([xmid]) + cellfrom_filter = openmc.CellFromFilter([cell1, cell2]) + + tally = openmc.Tally() + tally.filters = [surf_filter, cellfrom_filter] + tally.scores = ['flux'] + + model.tallies = [tally] + model.run(apply_tally_results=True) + mean_from1 = tally.mean.flat[0] + mean_from2 = tally.mean.flat[1] + + # All particles cross xmid from cell1 at mu=1 → flux = 1.0 + assert mean_from1 == pytest.approx(1.0) + # No particles cross xmid from cell2 → flux = 0 + assert mean_from2 == pytest.approx(0.0) From 0ab46dfa350eeb728125446e6b33af7bf497a9be Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Wed, 4 Mar 2026 14:56:49 +0200 Subject: [PATCH 281/373] Fix cell data parsing (#3848) --- openmc/cell.py | 11 ++--------- tests/unit_tests/test_model.py | 8 ++++---- 2 files changed, 6 insertions(+), 13 deletions(-) diff --git a/openmc/cell.py b/openmc/cell.py index 945dff0db..499cf9504 100644 --- a/openmc/cell.py +++ b/openmc/cell.py @@ -747,15 +747,6 @@ class Cell(IDManagerMixin): c.region = Region.from_expression(region, surfaces) # Check for other attributes - temperature = get_elem_list(elem, 'temperature', float) - if temperature is not None: - if len(temperature) > 1: - c.temperature = temperature - else: - c.temperature = temperature[0] - density = get_elem_list(elem, 'density', float) - if density is not None: - c.density = density if len(density) > 1 else density[0] v = get_text(elem, 'volume') if v is not None: c.volume = float(v) @@ -764,6 +755,8 @@ class Cell(IDManagerMixin): if values is not None: if key == 'rotation' and len(values) == 9: values = np.array(values).reshape(3, 3) + elif len(values) == 1: + values = values[0] setattr(c, key, values) # Add this cell to appropriate universe diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index 3846ba4fb..9234b2d27 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -265,8 +265,8 @@ def test_import_properties(run_in_tmpdir, mpi_intracomm): # Check to see that values are assigned to the C and python representations # First python cell = model.geometry.get_all_cells()[1] - assert cell.temperature == [600.0] - assert cell.density == [pytest.approx(10.0, 1e-5)] + assert cell.temperature == 600.0 + assert cell.density == pytest.approx(10.0, 1e-5) assert cell.fill.get_mass_density() == pytest.approx(5.0) # Now C assert openmc.lib.cells[1].get_temperature() == 600. @@ -286,8 +286,8 @@ def test_import_properties(run_in_tmpdir, mpi_intracomm): 'with_properties/settings.xml' ) cell = model_with_properties.geometry.get_all_cells()[1] - assert cell.temperature == [600.0] - assert cell.density == [pytest.approx(10.0, 1e-5)] + assert cell.temperature == 600.0 + assert cell.density == pytest.approx(10.0, 1e-5) assert cell.fill.get_mass_density() == pytest.approx(5.0) From 2bd06660c570bbebdff2fa57e77a135753e86aa9 Mon Sep 17 00:00:00 2001 From: Ethan Peterson Date: Wed, 4 Mar 2026 15:36:43 -0500 Subject: [PATCH 282/373] Parallelize sampling external sources and threadsafe rejection counters (#3830) Co-authored-by: Paul Romano --- include/openmc/source.h | 12 +++++++ openmc/lib/core.py | 47 +++++++++++++++++-------- openmc/model/model.py | 15 +++++--- src/simulation.cpp | 1 + src/source.cpp | 68 ++++++++++++++++++++++++++---------- tests/unit_tests/test_lib.py | 8 +++++ 6 files changed, 114 insertions(+), 37 deletions(-) diff --git a/include/openmc/source.h b/include/openmc/source.h index 2f32aa2a0..1ef7eba2b 100644 --- a/include/openmc/source.h +++ b/include/openmc/source.h @@ -4,6 +4,7 @@ #ifndef OPENMC_SOURCE_H #define OPENMC_SOURCE_H +#include #include #include @@ -25,10 +26,18 @@ namespace openmc { // source_rejection_fraction constexpr int EXTSRC_REJECT_THRESHOLD {10000}; +// Maximum number of source rejections allowed while sampling a single site +constexpr int64_t MAX_SOURCE_REJECTIONS_PER_SAMPLE {1'000'000}; + //============================================================================== // Global variables //============================================================================== +// Cumulative counters for source rejection diagnostics. These are atomic to +// allow thread-safe concurrent sampling of external sources. +extern std::atomic source_n_accept; +extern std::atomic source_n_reject; + class Source; namespace model { @@ -265,6 +274,9 @@ SourceSite sample_external_source(uint64_t* seed); void free_memory_source(); +//! Reset cumulative source rejection counters +void reset_source_rejection_counters(); + } // namespace openmc #endif // OPENMC_SOURCE_H diff --git a/openmc/lib/core.py b/openmc/lib/core.py index 2764ddff1..8e5cb56dc 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -33,7 +33,6 @@ class _SourceSite(Structure): ('parent_id', c_int64), ('progeny_id', c_int64)] - # Define input type for numpy arrays that will be passed into C++ functions # Must be an int or double array, with single dimension that is contiguous _array_1d_int = np.ctypeslib.ndpointer(dtype=np.int32, ndim=1, @@ -494,8 +493,9 @@ def run_random_ray(output=True): def sample_external_source( n_samples: int = 1000, - prn_seed: int | None = None -) -> openmc.ParticleList: + prn_seed: int | None = None, + as_array: bool = False +) -> openmc.ParticleList | np.ndarray: """Sample external source and return source particles. .. versionadded:: 0.13.1 @@ -507,11 +507,20 @@ def sample_external_source( prn_seed : int Pseudorandom number generator (PRNG) seed; if None, one will be generated randomly. + as_array : bool + If True, return a numpy structured array instead of a + :class:`~openmc.ParticleList`. The array has fields ``'r'`` (float64, + shape 3), ``'u'`` (float64, shape 3), ``'E'`` (float64), ``'time'`` + (float64), ``'wgt'`` (float64), ``'delayed_group'`` (int32), + ``'surf_id'`` (int32), and ``'particle'`` (int32). This avoids the + overhead of constructing individual :class:`~openmc.SourceParticle` + objects and is substantially faster for large sample counts. Returns ------- - openmc.ParticleList - List of sampled source particles + openmc.ParticleList or numpy.ndarray + List of sampled source particles, or a structured array when + *as_array* is True. """ if n_samples <= 0: @@ -519,18 +528,28 @@ def sample_external_source( if prn_seed is None: prn_seed = getrandbits(63) - # Call into C API to sample source - sites_array = (_SourceSite * n_samples)() - _dll.openmc_sample_external_source(c_size_t(n_samples), c_uint64(prn_seed), sites_array) + # Pre-allocate output array and sample all particles in a single C call + result = np.empty(n_samples, dtype=_SourceSite) + sites_array = (_SourceSite * n_samples).from_buffer(result) + _dll.openmc_sample_external_source( + c_size_t(n_samples), + c_uint64(prn_seed), + sites_array, + ) - # Convert to list of SourceParticle and return - return openmc.ParticleList([openmc.SourceParticle( - r=site.r, u=site.u, E=site.E, time=site.time, wgt=site.wgt, - delayed_group=site.delayed_group, surf_id=site.surf_id, - particle=openmc.ParticleType(site.particle) + if as_array: + return result + + particles = [ + openmc.SourceParticle( + r=site.r, u=site.u, E=site.E, time=site.time, + wgt=site.wgt, delayed_group=site.delayed_group, + surf_id=site.surf_id, + particle=openmc.ParticleType(site.particle), ) for site in sites_array - ]) + ] + return openmc.ParticleList(particles) def simulation_init(): diff --git a/openmc/model/model.py b/openmc/model/model.py index 0920b79e4..67a8495ee 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -1294,8 +1294,9 @@ class Model: self, n_samples: int = 1000, prn_seed: int | None = None, + as_array: bool = False, **init_kwargs - ) -> openmc.ParticleList: + ) -> openmc.ParticleList | np.ndarray: """Sample external source and return source particles. .. versionadded:: 0.15.1 @@ -1307,13 +1308,17 @@ class Model: prn_seed : int Pseudorandom number generator (PRNG) seed; if None, one will be generated randomly. + as_array : bool + If True, return a numpy structured array instead of a + :class:`~openmc.ParticleList`. **init_kwargs Keyword arguments passed to :func:`openmc.lib.init` Returns ------- - openmc.ParticleList - List of samples source particles + openmc.ParticleList or numpy.ndarray + List of sampled source particles, or a structured array when + *as_array* is True. """ import openmc.lib @@ -1324,7 +1329,7 @@ class Model: with openmc.lib.TemporarySession(self, **init_kwargs): return openmc.lib.sample_external_source( - n_samples=n_samples, prn_seed=prn_seed + n_samples=n_samples, prn_seed=prn_seed, as_array=as_array ) def apply_tally_results(self, statepoint: PathLike | openmc.StatePoint): @@ -2588,7 +2593,7 @@ class Model: # This mode doesn't require # valid transport settings like particles/batches original_run_mode = self.settings.run_mode - self.settings.run_mode = 'volume' + self.settings.run_mode = 'volume' self.init_lib(directory=tmpdir) self.sync_dagmc_universes() self.finalize_lib() diff --git a/src/simulation.cpp b/src/simulation.cpp index d0d6f037f..4fad196a6 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -122,6 +122,7 @@ int openmc_simulation_init() simulation::ssw_current_file = 1; simulation::k_generation.clear(); simulation::entropy.clear(); + reset_source_rejection_counters(); openmc_reset(); // If this is a restart run, load the state point data and binary source diff --git a/src/source.cpp b/src/source.cpp index 5300a685f..f0b8f48ed 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -37,6 +37,9 @@ namespace openmc { +std::atomic source_n_accept {0}; +std::atomic source_n_reject {0}; + namespace { void validate_particle_type(ParticleType type, const std::string& context) @@ -191,9 +194,8 @@ void check_rejection_fraction(int64_t n_reject, int64_t n_accept) SourceSite Source::sample_with_constraints(uint64_t* seed) const { bool accepted = false; - static int64_t n_reject = 0; - static int64_t n_accept = 0; - SourceSite site; + int64_t n_local_reject = 0; + SourceSite site {}; while (!accepted) { // Sample a source site without considering constraints yet @@ -207,9 +209,13 @@ SourceSite Source::sample_with_constraints(uint64_t* seed) const satisfies_energy_constraints(site.E) && satisfies_time_constraints(site.time); if (!accepted) { - // Increment number of rejections and check against minimum fraction - ++n_reject; - check_rejection_fraction(n_reject, n_accept); + ++n_local_reject; + + // Check per-particle rejection limit + if (n_local_reject >= MAX_SOURCE_REJECTIONS_PER_SAMPLE) { + fatal_error("Exceeded maximum number of source rejections per " + "sample. Please check your source definition."); + } // For the "kill" strategy, accept particle but set weight to 0 so that // it is terminated immediately @@ -221,8 +227,13 @@ SourceSite Source::sample_with_constraints(uint64_t* seed) const } } - // Increment number of accepted samples - ++n_accept; + // Flush local rejection count, update accept counter, and check overall + // rejection fraction + if (n_local_reject > 0) { + source_n_reject += n_local_reject; + } + ++source_n_accept; + check_rejection_fraction(source_n_reject, source_n_accept); return site; } @@ -361,15 +372,14 @@ IndependentSource::IndependentSource(pugi::xml_node node) : Source(node) SourceSite IndependentSource::sample(uint64_t* seed) const { - SourceSite site; + SourceSite site {}; site.particle = particle_; double r_wgt = 1.0; double E_wgt = 1.0; // Repeat sampling source location until a good site has been accepted bool accepted = false; - static int64_t n_reject = 0; - static int64_t n_accept = 0; + int64_t n_local_reject = 0; while (!accepted) { @@ -383,8 +393,11 @@ SourceSite IndependentSource::sample(uint64_t* seed) const // Check for rejection if (!accepted) { - ++n_reject; - check_rejection_fraction(n_reject, n_accept); + ++n_local_reject; + if (n_local_reject >= MAX_SOURCE_REJECTIONS_PER_SAMPLE) { + fatal_error("Exceeded maximum number of source rejections per " + "sample. Please check your source definition."); + } } } @@ -419,8 +432,11 @@ SourceSite IndependentSource::sample(uint64_t* seed) const (satisfies_energy_constraints(site.E))) break; - n_reject++; - check_rejection_fraction(n_reject, n_accept); + ++n_local_reject; + if (n_local_reject >= MAX_SOURCE_REJECTIONS_PER_SAMPLE) { + fatal_error("Exceeded maximum number of source rejections per " + "sample. Please check your source definition."); + } } // Sample particle creation time @@ -430,8 +446,10 @@ SourceSite IndependentSource::sample(uint64_t* seed) const site.wgt *= (E_wgt * time_wgt); } - // Increment number of accepted samples - ++n_accept; + // Flush local rejection count into global counter + if (n_local_reject > 0) { + source_n_reject += n_local_reject; + } return site; } @@ -692,6 +710,13 @@ SourceSite sample_external_source(uint64_t* seed) void free_memory_source() { model::external_sources.clear(); + reset_source_rejection_counters(); +} + +void reset_source_rejection_counters() +{ + source_n_accept = 0; + source_n_reject = 0; } //============================================================================== @@ -712,8 +737,15 @@ extern "C" int openmc_sample_external_source( } auto sites_array = static_cast(sites); + + // Derive independent per-particle seeds from the base seed so that + // each iteration has its own RNG state for thread-safe parallel sampling. + uint64_t base_seed = *seed; + +#pragma omp parallel for schedule(static) for (size_t i = 0; i < n; ++i) { - sites_array[i] = sample_external_source(seed); + uint64_t particle_seed = init_seed(base_seed + i, STREAM_SOURCE); + sites_array[i] = sample_external_source(&particle_seed); } return 0; } diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index 8ef8d5927..51e648dcf 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -1114,6 +1114,14 @@ def test_sample_external_source(run_in_tmpdir, mpi_intracomm): assert p1.time == p2.time assert p1.wgt == p2.wgt + # as_array should return a numpy structured array with matching values + arr = openmc.lib.sample_external_source(10, prn_seed=3, as_array=True) + assert isinstance(arr, np.ndarray) + assert len(arr) == 10 + for p, row in zip(particles, arr): + assert p.r == pytest.approx(row['r']) + assert p.E == pytest.approx(row['E']) + openmc.lib.finalize() # Make sure sampling works in volume calculation mode From dbfd6387b29d248bbfa6b812d00d27333940a7d5 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Wed, 4 Mar 2026 23:37:47 -0600 Subject: [PATCH 283/373] Fix two docstrings that should have r prefix (#3851) --- openmc/data/dose/mass_attenuation.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openmc/data/dose/mass_attenuation.py b/openmc/data/dose/mass_attenuation.py index a6cbbee2b..c4260480b 100644 --- a/openmc/data/dose/mass_attenuation.py +++ b/openmc/data/dose/mass_attenuation.py @@ -62,7 +62,7 @@ _MUEN_TABLES = { def mass_energy_absorption_coefficient( material: str, data_source: str = "nist126" ) -> Tabulated1D: - """Return the mass energy-absorption coefficient as a function of energy. + r"""Return the mass energy-absorption coefficient as a function of energy. The mass energy-absorption coefficient, :math:`\mu_\text{en}/\rho`, is defined as the fraction of incident photon energy absorbed in a material per @@ -108,7 +108,7 @@ _MASS_ATTENUATION: dict[int, object] = {} def mass_attenuation_coefficient(element): - """Return the photon mass attenuation coefficient as a function of energy. + r"""Return the photon mass attenuation coefficient as a function of energy. The mass energy-absorption coefficient, :math:`\mu_\text{en}/\rho`, is defined as the fraction of incident photon energy absorbed in a material per From 533f09defd87c8e14d2d328d7edd90c47b10eec6 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Thu, 5 Mar 2026 17:20:54 -0600 Subject: [PATCH 284/373] Enable CMake "compile_commands.json" Output (#3854) Co-authored-by: John Tramm Co-authored-by: Claude Opus 4.6 Co-authored-by: Paul Romano --- CMakeLists.txt | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/CMakeLists.txt b/CMakeLists.txt index 10867384b..9b0e40d5a 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -20,6 +20,11 @@ set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib) set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib) set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin) +# Generate compile_commands.json for clangd and other tools +if("${CMAKE_EXPORT_COMPILE_COMMANDS}" STREQUAL "") + set(CMAKE_EXPORT_COMPILE_COMMANDS ON) +endif() + # Enable correct usage of CXX_EXTENSIONS if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.22) cmake_policy(SET CMP0128 NEW) From 6f72619729e7f2d0aa0f42f553ba2d24314ab7c1 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 5 Mar 2026 17:29:36 -0600 Subject: [PATCH 285/373] Fix include guard in output.h (#3856) --- include/openmc/output.h | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/include/openmc/output.h b/include/openmc/output.h index 7fcaa81ba..0ad8b2fe5 100644 --- a/include/openmc/output.h +++ b/include/openmc/output.h @@ -62,7 +62,6 @@ void write_tallies(); void show_time(const char* label, double secs, int indent_level = 0); } // namespace openmc -#endif // OPENMC_OUTPUT_H ////////////////////////////////////// // Custom formatters @@ -89,3 +88,5 @@ struct formatter> { }; // namespace fmt } // namespace fmt + +#endif // OPENMC_OUTPUT_H From be4148ad0d9b54f1476117ed055b89e54a03fc9e Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 6 Mar 2026 03:07:42 +0200 Subject: [PATCH 286/373] Refactor Ray class into its own file (#3845) Co-authored-by: Paul Romano --- CMakeLists.txt | 1 + include/openmc/plot.h | 42 +---------- include/openmc/ray.h | 50 +++++++++++++ src/plot.cpp | 159 --------------------------------------- src/ray.cpp | 168 ++++++++++++++++++++++++++++++++++++++++++ 5 files changed, 220 insertions(+), 200 deletions(-) create mode 100644 include/openmc/ray.h create mode 100644 src/ray.cpp diff --git a/CMakeLists.txt b/CMakeLists.txt index 9b0e40d5a..9fe133a22 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -412,6 +412,7 @@ list(APPEND libopenmc_SOURCES src/random_ray/linear_source_domain.cpp src/random_ray/moment_matrix.cpp src/random_ray/source_region.cpp + src/ray.cpp src/reaction.cpp src/reaction_product.cpp src/scattdata.cpp diff --git a/include/openmc/plot.h b/include/openmc/plot.h index aa3739453..6c00fc2f6 100644 --- a/include/openmc/plot.h +++ b/include/openmc/plot.h @@ -17,6 +17,7 @@ #include "openmc/particle.h" #include "openmc/position.h" #include "openmc/random_lcg.h" +#include "openmc/ray.h" #include "openmc/xml_interface.h" namespace openmc { @@ -497,47 +498,6 @@ private: Position light_location_; }; -// Base class that implements ray tracing logic, not necessarily through -// defined regions of the geometry but also outside of it. -class Ray : public GeometryState { - -public: - // Initialize from location and direction - Ray(Position r, Direction u) { init_from_r_u(r, u); } - - // Initialize from known geometry state - Ray(const GeometryState& p) : GeometryState(p) {} - - // Called at every surface intersection within the model - virtual void on_intersection() = 0; - - /* - * Traces the ray through the geometry, calling on_intersection - * at every surface boundary. - */ - void trace(); - - // Stops the ray and exits tracing when called from on_intersection - void stop() { stop_ = true; } - - // Sets the dist_ variable - void compute_distance(); - -protected: - // Records how far the ray has traveled - double traversal_distance_ {0.0}; - -private: - // Max intersections before we assume ray tracing is caught in an infinite - // loop: - static const int MAX_INTERSECTIONS = 1000000; - - bool hit_something_ {false}; - bool stop_ {false}; - - unsigned event_counter_ {0}; -}; - class ProjectionRay : public Ray { public: ProjectionRay(Position r, Direction u, const WireframeRayTracePlot& plot, diff --git a/include/openmc/ray.h b/include/openmc/ray.h new file mode 100644 index 000000000..62e86b0d9 --- /dev/null +++ b/include/openmc/ray.h @@ -0,0 +1,50 @@ +#ifndef OPENMC_RAY_H +#define OPENMC_RAY_H + +#include "openmc/particle_data.h" +#include "openmc/position.h" + +namespace openmc { + +// Base class that implements ray tracing logic, not necessarily through +// defined regions of the geometry but also outside of it. +class Ray : public GeometryState { + +public: + // Initialize from location and direction + Ray(Position r, Direction u) { init_from_r_u(r, u); } + + // Initialize from known geometry state + Ray(const GeometryState& p) : GeometryState(p) {} + + // Called at every surface intersection within the model + virtual void on_intersection() = 0; + + /* + * Traces the ray through the geometry, calling on_intersection + * at every surface boundary. + */ + void trace(); + + // Stops the ray and exits tracing when called from on_intersection + void stop() { stop_ = true; } + + // Sets the dist_ variable + void compute_distance(); + +protected: + // Records how far the ray has traveled + double traversal_distance_ {0.0}; + +private: + // Max intersections before we assume ray tracing is caught in an infinite + // loop: + static const int MAX_INTERSECTIONS = 1000000; + + bool stop_ {false}; + + unsigned event_counter_ {0}; +}; + +} // namespace openmc +#endif // OPENMC_RAY_H diff --git a/src/plot.cpp b/src/plot.cpp index b03c51e7e..707d53dc2 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -1649,165 +1649,6 @@ void SolidRayTracePlot::set_diffuse_fraction(pugi::xml_node node) } } -void Ray::compute_distance() -{ - boundary() = distance_to_boundary(*this); -} - -void Ray::trace() -{ - // To trace the ray from its origin all the way through the model, we have - // to proceed in two phases. In the first, the ray may or may not be found - // inside the model. If the ray is already in the model, phase one can be - // skipped. Otherwise, the ray has to be advanced to the boundary of the - // model where all the cells are defined. Importantly, this is assuming that - // the model is convex, which is a very reasonable assumption for any - // radiation transport model. - // - // After phase one is done, we can starting tracing from cell to cell within - // the model. This step can use neighbor lists to accelerate the ray tracing. - - bool inside_cell; - // Check for location if the particle is already known - if (lowest_coord().cell() == C_NONE) { - // The geometry position of the particle is either unknown or outside of the - // edge of the model. - if (lowest_coord().universe() == C_NONE) { - // Attempt to initialize the particle. We may have to - // enter a loop to move it up to the edge of the model. - inside_cell = exhaustive_find_cell(*this, settings::verbosity >= 10); - } else { - // It has been already calculated that the current position is outside of - // the edge of the model. - inside_cell = false; - } - } else { - // Availability of the cell means that the particle is located inside the - // edge. - inside_cell = true; - } - - // Advance to the boundary of the model - while (!inside_cell) { - advance_to_boundary_from_void(); - inside_cell = exhaustive_find_cell(*this, settings::verbosity >= 10); - - // If true this means no surface was intersected. See cell.cpp and search - // for numeric_limits to see where we return it. - if (surface() == std::numeric_limits::max()) { - warning(fmt::format("Lost a ray, r = {}, u = {}", r(), u())); - return; - } - - // Exit this loop and enter into cell-to-cell ray tracing (which uses - // neighbor lists) - if (inside_cell) - break; - - // if there is no intersection with the model, we're done - if (boundary().surface() == SURFACE_NONE) - return; - - event_counter_++; - if (event_counter_ > MAX_INTERSECTIONS) { - warning("Likely infinite loop in ray traced plot"); - return; - } - } - - // Call the specialized logic for this type of ray. This is for the - // intersection for the first intersection if we had one. - if (boundary().surface() != SURFACE_NONE) { - // set the geometry state's surface attribute to be used for - // surface normal computation - surface() = boundary().surface(); - on_intersection(); - if (stop_) - return; - } - - // reset surface attribute to zero after the first intersection so that it - // doesn't perturb surface crossing logic from here on out - surface() = 0; - - // This is the ray tracing loop within the model. It exits after exiting - // the model, which is equivalent to assuming that the model is convex. - // It would be nice to factor out the on_intersection at the end of this - // loop and then do "while (inside_cell)", but we can't guarantee it's - // on a surface in that case. There might be some other way to set it - // up that is perhaps a little more elegant, but this is what works just - // fine. - while (true) { - - compute_distance(); - - // There are no more intersections to process - // if we hit the edge of the model, so stop - // the particle in that case. Also, just exit - // if a negative distance was somehow computed. - if (boundary().distance() == INFTY || boundary().distance() == INFINITY || - boundary().distance() < 0) { - return; - } - - // See below comment where call_on_intersection is checked in an - // if statement for an explanation of this. - bool call_on_intersection {true}; - if (boundary().distance() < 10 * TINY_BIT) { - call_on_intersection = false; - } - - // DAGMC surfaces expect us to go a little bit further than the advance - // distance to properly check cell inclusion. - boundary().distance() += TINY_BIT; - - // Advance particle, prepare for next intersection - for (int lev = 0; lev < n_coord(); ++lev) { - coord(lev).r() += boundary().distance() * coord(lev).u(); - } - surface() = boundary().surface(); - // Initialize last cells from the current cell, because the cell() variable - // does not contain the data for the case of a single-segment ray - for (int j = 0; j < n_coord(); ++j) { - cell_last(j) = coord(j).cell(); - } - n_coord_last() = n_coord(); - n_coord() = boundary().coord_level(); - if (boundary().lattice_translation()[0] != 0 || - boundary().lattice_translation()[1] != 0 || - boundary().lattice_translation()[2] != 0) { - cross_lattice(*this, boundary(), settings::verbosity >= 10); - } - - // Record how far the ray has traveled - traversal_distance_ += boundary().distance(); - inside_cell = neighbor_list_find_cell(*this, settings::verbosity >= 10); - - // Call the specialized logic for this type of ray. Note that we do not - // call this if the advance distance is very small. Unfortunately, it seems - // darn near impossible to get the particle advanced to the model boundary - // and through it without sometimes accidentally calling on_intersection - // twice. This incorrectly shades the region as occluded when it might not - // actually be. By screening out intersection distances smaller than a - // threshold 10x larger than the scoot distance used to advance up to the - // model boundary, we can avoid that situation. - if (call_on_intersection) { - on_intersection(); - if (stop_) - return; - } - - if (!inside_cell) - return; - - event_counter_++; - if (event_counter_ > MAX_INTERSECTIONS) { - warning("Likely infinite loop in ray traced plot"); - return; - } - } -} - void ProjectionRay::on_intersection() { // This records a tuple with the following info diff --git a/src/ray.cpp b/src/ray.cpp new file mode 100644 index 000000000..3d848e3a3 --- /dev/null +++ b/src/ray.cpp @@ -0,0 +1,168 @@ +#include "openmc/ray.h" + +#include "openmc/error.h" +#include "openmc/geometry.h" +#include "openmc/settings.h" + +namespace openmc { + +void Ray::compute_distance() +{ + boundary() = distance_to_boundary(*this); +} + +void Ray::trace() +{ + // To trace the ray from its origin all the way through the model, we have + // to proceed in two phases. In the first, the ray may or may not be found + // inside the model. If the ray is already in the model, phase one can be + // skipped. Otherwise, the ray has to be advanced to the boundary of the + // model where all the cells are defined. Importantly, this is assuming that + // the model is convex, which is a very reasonable assumption for any + // radiation transport model. + // + // After phase one is done, we can starting tracing from cell to cell within + // the model. This step can use neighbor lists to accelerate the ray tracing. + + bool inside_cell; + // Check for location if the particle is already known + if (lowest_coord().cell() == C_NONE) { + // The geometry position of the particle is either unknown or outside of the + // edge of the model. + if (lowest_coord().universe() == C_NONE) { + // Attempt to initialize the particle. We may have to + // enter a loop to move it up to the edge of the model. + inside_cell = exhaustive_find_cell(*this, settings::verbosity >= 10); + } else { + // It has been already calculated that the current position is outside of + // the edge of the model. + inside_cell = false; + } + } else { + // Availability of the cell means that the particle is located inside the + // edge. + inside_cell = true; + } + + // Advance to the boundary of the model + while (!inside_cell) { + advance_to_boundary_from_void(); + inside_cell = exhaustive_find_cell(*this, settings::verbosity >= 10); + + // If true this means no surface was intersected. See cell.cpp and search + // for numeric_limits to see where we return it. + if (surface() == std::numeric_limits::max()) { + warning(fmt::format("Lost a ray, r = {}, u = {}", r(), u())); + return; + } + + // Exit this loop and enter into cell-to-cell ray tracing (which uses + // neighbor lists) + if (inside_cell) + break; + + // if there is no intersection with the model, we're done + if (boundary().surface() == SURFACE_NONE) + return; + + event_counter_++; + if (event_counter_ > MAX_INTERSECTIONS) { + warning("Likely infinite loop in ray traced plot"); + return; + } + } + + // Call the specialized logic for this type of ray. This is for the + // intersection for the first intersection if we had one. + if (boundary().surface() != SURFACE_NONE) { + // set the geometry state's surface attribute to be used for + // surface normal computation + surface() = boundary().surface(); + on_intersection(); + if (stop_) + return; + } + + // reset surface attribute to zero after the first intersection so that it + // doesn't perturb surface crossing logic from here on out + surface() = 0; + + // This is the ray tracing loop within the model. It exits after exiting + // the model, which is equivalent to assuming that the model is convex. + // It would be nice to factor out the on_intersection at the end of this + // loop and then do "while (inside_cell)", but we can't guarantee it's + // on a surface in that case. There might be some other way to set it + // up that is perhaps a little more elegant, but this is what works just + // fine. + while (true) { + + compute_distance(); + + // There are no more intersections to process + // if we hit the edge of the model, so stop + // the particle in that case. Also, just exit + // if a negative distance was somehow computed. + if (boundary().distance() == INFTY || boundary().distance() == INFINITY || + boundary().distance() < 0) { + return; + } + + // See below comment where call_on_intersection is checked in an + // if statement for an explanation of this. + bool call_on_intersection {true}; + if (boundary().distance() < 10 * TINY_BIT) { + call_on_intersection = false; + } + + // DAGMC surfaces expect us to go a little bit further than the advance + // distance to properly check cell inclusion. + boundary().distance() += TINY_BIT; + + // Advance particle, prepare for next intersection + for (int lev = 0; lev < n_coord(); ++lev) { + coord(lev).r() += boundary().distance() * coord(lev).u(); + } + surface() = boundary().surface(); + // Initialize last cells from the current cell, because the cell() variable + // does not contain the data for the case of a single-segment ray + for (int j = 0; j < n_coord(); ++j) { + cell_last(j) = coord(j).cell(); + } + n_coord_last() = n_coord(); + n_coord() = boundary().coord_level(); + if (boundary().lattice_translation()[0] != 0 || + boundary().lattice_translation()[1] != 0 || + boundary().lattice_translation()[2] != 0) { + cross_lattice(*this, boundary(), settings::verbosity >= 10); + } + + // Record how far the ray has traveled + traversal_distance_ += boundary().distance(); + inside_cell = neighbor_list_find_cell(*this, settings::verbosity >= 10); + + // Call the specialized logic for this type of ray. Note that we do not + // call this if the advance distance is very small. Unfortunately, it seems + // darn near impossible to get the particle advanced to the model boundary + // and through it without sometimes accidentally calling on_intersection + // twice. This incorrectly shades the region as occluded when it might not + // actually be. By screening out intersection distances smaller than a + // threshold 10x larger than the scoot distance used to advance up to the + // model boundary, we can avoid that situation. + if (call_on_intersection) { + on_intersection(); + if (stop_) + return; + } + + if (!inside_cell) + return; + + event_counter_++; + if (event_counter_ > MAX_INTERSECTIONS) { + warning("Likely infinite loop in ray traced plot"); + return; + } + } +} + +} // namespace openmc From 908e63115a88596c0f15f9be63b8016513589fa4 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 5 Mar 2026 21:40:36 -0600 Subject: [PATCH 287/373] Add reusable `reviewing-openmc-code` skill and Copilot Review agent (#3842) Co-authored-by: John Tramm --- .claude/skills/reviewing-openmc-code/SKILL.md | 77 +++++++++++++++++++ .github/agents/Review.agent.md | 8 ++ .github/copilot-instructions.md | 1 + AGENTS.md | 2 +- 4 files changed, 87 insertions(+), 1 deletion(-) create mode 100644 .claude/skills/reviewing-openmc-code/SKILL.md create mode 100644 .github/agents/Review.agent.md create mode 100644 .github/copilot-instructions.md diff --git a/.claude/skills/reviewing-openmc-code/SKILL.md b/.claude/skills/reviewing-openmc-code/SKILL.md new file mode 100644 index 000000000..d92a22d81 --- /dev/null +++ b/.claude/skills/reviewing-openmc-code/SKILL.md @@ -0,0 +1,77 @@ +--- +name: reviewing-openmc-code +description: Reviews code changes in the OpenMC codebase against OpenMC's contribution criteria (correctness, testing, physics soundness, style, design, performance, docs, dependencies). Use when asked to review a PR, branch, patch, or set of code changes in OpenMC. +--- + +Apply repository-wide guidance from `AGENTS.md` (architecture, build/test workflow, branch conventions, style, and OpenMC-specific expectations). + +## Determine Review Context + +1. **Identify what to review.** Determine the review context based on what the user provides or what can be inferred: + - **Default (no explicit context):** Compare the current branch against `develop` using `git diff develop...HEAD` to see only commits unique to the current branch. + - **User specifies a base branch or commit range:** Use that instead. + - **PR context provided by tooling:** Use the base/head refs supplied by the tool. +2. **Read changed files in context** — look at surrounding code, related modules, and existing codebase style to judge consistency. +3. **Explore repository** Given the context of the current changes, explore OpenMC to determine if there are any additional files you'll need to analyze given the multiple ways OpenMC can be run. + +## Review Criteria + +Assess each of the following areas, noting any issues found. If an area looks good, briefly confirm it passes. + +### Purpose and Scope +- Do the changes have a clear, well-defined purpose? +- Are the changes of **general enough interest** to warrant inclusion in the main OpenMC codebase, or would they be better suited as a downstream extension? + +### Correctness and Testing +- Do the changes compile and can you confirm all logic to be functionally correct? +- Are appropriate **unit tests** added in `tests/unit_tests/` for new Python API features? +- Are appropriate **regression tests** added in `tests/regression_tests/` for new simulation capabilities? +- Are edge cases and error conditions handled and tested? +- Are all changes sound when considering that OpenMC runs in parallel with MPI and OpenMP? + +### Physics Soundness (when applicable) +- When the changes implement new physics, are the **equations, methods, and approaches physically sound**? +- Are the algorithms consistent with established references? Are those references cited in comments or documentation? +- Are there numerical stability or accuracy concerns with the implementation? + +### Code Quality and Style +- Does the C++ code conform to the OpenMC style guide: `CamelCase` classes, `snake_case` functions/variables, trailing underscores for class members, C++17 idioms, `openmc::vector` instead of `std::vector`? +- Does the Python code conform to PEP 8, use numpydoc docstrings, `pathlib.Path` for filesystem operations, and `openmc.checkvalue` for input validation? +- Are the changes (API design, naming, abstractions, file organization) **consistent with the rest of the codebase**? + +### Design +- Is the design as simple as it could be while still meeting the requirements? +- Are there **alternative designs** that would achieve the same purpose with greater simplicity or better integration with existing infrastructure? +- Does the API feel natural and follow the conventions established elsewhere in OpenMC? + +### Memory and Performance +- Are there obvious memory leaks or unsafe memory management patterns in C++ code? +- Do the changes introduce unnecessary performance regressions or greatly increased memory usage? +- Do the changes introduce dynamic memory allocation (e.g., `new`/`delete`, heap-allocating containers, `std::make_shared`, `std::make_unique`) inside the main particle transport loop (`transport_history_based` and `transport_event_based`)? This is undesirable for two reasons: it degrades thread scalability due to contention on the global allocator, and it precludes future GPU execution where dynamic allocation is not available. + +### Documentation +- Are new features, input parameters, and Python API additions **documented** (docstrings, `docs/source/`)? +- Are new XML input attributes described in the input reference? +- Are any deprecations or breaking changes clearly noted? + +### Dependencies +- Do the changes introduce any new external software dependencies? +- If so, are they justified, optional where possible, and consistent with OpenMC's existing dependency policy? + +## Output Format + +Produce your review as a structured report with the following sections: + +**Context**: State what is being compared (e.g., "current branch vs. `develop`", or the specific commit range/PR). + +**Summary**: A short paragraph describing what the changes do and your overall assessment. + +**Detailed Findings**: For each criterion above, provide a brief assessment. Use `✓` for items that pass and flag issues with severity: +- `[Minor]` — Style nits, small improvements, non-blocking suggestions +- `[Moderate]` — Issues worth addressing but not strictly blocking +- `[Major]` — Problems that should be resolved before merging + +Group findings into: +1. **Blocking issues** — Would justify requesting changes before merge +2. **Non-blocking suggestions** — Improvements that could be addressed now or later +3. **Questions for the author** — Ambiguities or design choices worth clarifying. Do not include questions that you are capable of answering yourself diff --git a/.github/agents/Review.agent.md b/.github/agents/Review.agent.md new file mode 100644 index 000000000..39b2085f4 --- /dev/null +++ b/.github/agents/Review.agent.md @@ -0,0 +1,8 @@ +--- +name: Review +description: Reviews code changes on the current branch, evaluating them against OpenMC's contribution criteria and providing structured feedback. +argument-hint: Optionally provide a focus area (e.g., "focus on physics correctness", "check Python API design"). If omitted, a full review is performed. +--- +You are an expert code reviewer for OpenMC. Use the `reviewing-openmc-code` skill to perform a structured review of the code changes on the current branch. + +If the user provides a focus area, prioritize that section of the review. diff --git a/.github/copilot-instructions.md b/.github/copilot-instructions.md new file mode 100644 index 000000000..e1f71b83f --- /dev/null +++ b/.github/copilot-instructions.md @@ -0,0 +1 @@ +When reviewing code changes in this repository, use the `reviewing-openmc-code` skill. diff --git a/AGENTS.md b/AGENTS.md index 0ff2abbdc..dce32d0e4 100644 --- a/AGENTS.md +++ b/AGENTS.md @@ -40,7 +40,7 @@ OpenMC uses a git flow branching model with two primary branches: ### Instructions for Code Review -When analyzing code changes on a feature or bugfix branch (e.g., when a user asks "what do you think of these changes?"), **compare the branch changes against `develop`, not `master`**. Pull requests are submitted to merge into `develop`, so differences relative to `develop` represent the actual proposed changes. Comparing against `master` will include unrelated changes from other features that have already been merged to `develop`. +When reviewing code changes in this repository, use the `reviewing-openmc-code` skill. ### Workflow for contributors From 1dc4aa98829ed122e0162d2ffe15dbdd7f31cf61 Mon Sep 17 00:00:00 2001 From: Amanda Lund Date: Mon, 9 Mar 2026 23:00:10 -0500 Subject: [PATCH 288/373] Add setting to optionally disable atomic relaxation (#3855) Co-authored-by: Paul Romano --- docs/source/io_formats/settings.rst | 13 ++++++ docs/source/usersguide/settings.rst | 7 ++++ include/openmc/settings.h | 1 + openmc/settings.py | 26 ++++++++++++ src/photon.cpp | 12 +++--- src/physics.cpp | 7 +++- src/settings.cpp | 6 +++ .../atomic_relaxation/__init__.py | 0 .../atomic_relaxation/inputs_true.dat | 35 ++++++++++++++++ .../atomic_relaxation/results_true.dat | 9 ++++ .../atomic_relaxation/test.py | 41 +++++++++++++++++++ tests/unit_tests/test_settings.py | 2 + 12 files changed, 150 insertions(+), 9 deletions(-) create mode 100644 tests/regression_tests/atomic_relaxation/__init__.py create mode 100644 tests/regression_tests/atomic_relaxation/inputs_true.dat create mode 100644 tests/regression_tests/atomic_relaxation/results_true.dat create mode 100644 tests/regression_tests/atomic_relaxation/test.py diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index e4ab0e169..d1174e531 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -7,6 +7,19 @@ Settings Specification -- settings.xml All simulation parameters and miscellaneous options are specified in the settings.xml file. +------------------------------- +```` Element +------------------------------- + +The ```` element determines whether the atomic relaxation +cascade, the X-ray fluorescence photons and Auger electrons emitted when an +inner-shell vacancy is filled, is simulated following photoelectric and +incoherent (Compton) scattering interactions. Disabling this can speed up +photon transport calculations where the detailed secondary particle cascade is +not of interest. + + *Default*: true + --------------------- ```` Element --------------------- diff --git a/docs/source/usersguide/settings.rst b/docs/source/usersguide/settings.rst index 5a04fedd7..8ac07f3c8 100644 --- a/docs/source/usersguide/settings.rst +++ b/docs/source/usersguide/settings.rst @@ -604,6 +604,13 @@ transport:: settings.photon_transport = True +Atomic relaxation (the cascade of fluorescence photons and Auger electrons +emitted when an inner-shell vacancy is filled) is enabled by default whenever +photon transport is on. It can be disabled using the +:attr:`Settings.atomic_relaxation` attribute:: + + settings.atomic_relaxation = False + The way in which OpenMC handles secondary charged particles can be specified with the :attr:`Settings.electron_treatment` attribute. By default, the :ref:`thick-target bremsstrahlung ` (TTB) approximation is used to generate diff --git a/include/openmc/settings.h b/include/openmc/settings.h index 19ef6e5d2..7f8a28986 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -77,6 +77,7 @@ extern "C" bool output_summary; //!< write summary.h5? extern bool output_tallies; //!< write tallies.out? extern bool particle_restart_run; //!< particle restart run? extern "C" bool photon_transport; //!< photon transport turned on? +extern bool atomic_relaxation; //!< atomic relaxation enabled? extern "C" bool reduce_tallies; //!< reduce tallies at end of batch? extern bool res_scat_on; //!< use resonance upscattering method? extern "C" bool restart_run; //!< restart run? diff --git a/openmc/settings.py b/openmc/settings.py index 342fd5e53..7961f7974 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -41,6 +41,10 @@ class Settings: Attributes ---------- + atomic_relaxation : bool + Whether to simulate the atomic relaxation cascade (fluorescence photons + and Auger electrons) following photoelectric and incoherent scattering + interactions. batches : int Number of batches to simulate confidence_intervals : bool @@ -402,6 +406,7 @@ class Settings: self._confidence_intervals = None self._electron_treatment = None self._photon_transport = None + self._atomic_relaxation = None self._plot_seed = None self._ptables = None self._uniform_source_sampling = None @@ -663,6 +668,15 @@ class Settings: electron_treatment, ['led', 'ttb']) self._electron_treatment = electron_treatment + @property + def atomic_relaxation(self) -> bool: + return self._atomic_relaxation + + @atomic_relaxation.setter + def atomic_relaxation(self, atomic_relaxation: bool): + cv.check_type('atomic relaxation', atomic_relaxation, bool) + self._atomic_relaxation = atomic_relaxation + @property def ptables(self) -> bool: return self._ptables @@ -1631,6 +1645,11 @@ class Settings: element = ET.SubElement(root, "electron_treatment") element.text = str(self._electron_treatment) + def _create_atomic_relaxation_subelement(self, root): + if self._atomic_relaxation is not None: + element = ET.SubElement(root, "atomic_relaxation") + element.text = str(self._atomic_relaxation).lower() + def _create_photon_transport_subelement(self, root): if self._photon_transport is not None: element = ET.SubElement(root, "photon_transport") @@ -2129,6 +2148,11 @@ class Settings: if text is not None: self.electron_treatment = text + def _atomic_relaxation_from_xml_element(self, root): + text = get_text(root, 'atomic_relaxation') + if text is not None: + self.atomic_relaxation = text in ('true', '1') + def _energy_mode_from_xml_element(self, root): text = get_text(root, 'energy_mode') if text is not None: @@ -2478,6 +2502,7 @@ class Settings: self._create_collision_track_subelement(element) self._create_confidence_intervals(element) self._create_electron_treatment_subelement(element) + self._create_atomic_relaxation_subelement(element) self._create_energy_mode_subelement(element) self._create_max_order_subelement(element) self._create_photon_transport_subelement(element) @@ -2594,6 +2619,7 @@ class Settings: settings._collision_track_from_xml_element(elem) settings._confidence_intervals_from_xml_element(elem) settings._electron_treatment_from_xml_element(elem) + settings._atomic_relaxation_from_xml_element(elem) settings._energy_mode_from_xml_element(elem) settings._max_order_from_xml_element(elem) settings._photon_transport_from_xml_element(elem) diff --git a/src/photon.cpp b/src/photon.cpp index 5e2ba6884..6bbdc928f 100644 --- a/src/photon.cpp +++ b/src/photon.cpp @@ -154,8 +154,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) hid_t tgroup = open_group(rgroup, designator.c_str()); - // Read binding energy energy and number of electrons if atomic relaxation - // data is present + // Read binding energy if atomic relaxation data is present if (attribute_exists(tgroup, "binding_energy")) { has_atomic_relaxation_ = true; read_attribute(tgroup, "binding_energy", shell.binding_energy); @@ -174,7 +173,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) i); cross_section = tensor::where(xs > 0, tensor::log(xs), 0); - if (object_exists(tgroup, "transitions")) { + if (settings::atomic_relaxation && object_exists(tgroup, "transitions")) { // Determine dimensions of transitions dset = open_dataset(tgroup, "transitions"); auto dims = object_shape(dset); @@ -206,9 +205,8 @@ PhotonInteraction::PhotonInteraction(hid_t group) // Check the maximum size of the atomic relaxation stack auto max_size = this->calc_max_stack_size(); if (max_size > MAX_STACK_SIZE && mpi::master) { - warning(fmt::format( - "The subshell vacancy stack in atomic relaxation can grow up to {}, but " - "the stack size limit is set to {}.", + warning(fmt::format("The subshell vacancy stack in atomic relaxation can " + "grow up to {}, but the stack size limit is set to {}.", max_size, MAX_STACK_SIZE)); } @@ -231,7 +229,7 @@ PhotonInteraction::PhotonInteraction(hid_t group) // Map Compton subshell data to atomic relaxation data by finding the // subshell with the equivalent binding energy - if (has_atomic_relaxation_) { + if (settings::atomic_relaxation && has_atomic_relaxation_) { auto is_close = [](double a, double b) { return std::abs(a - b) / a < FP_REL_PRECISION; }; diff --git a/src/physics.cpp b/src/physics.cpp index 72b4a6611..106bd1aa2 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -355,7 +355,8 @@ void sample_photon_reaction(Particle& p) // Allow electrons to fill orbital and produce Auger electrons and // fluorescent photons. Since Compton subshell data does not match atomic // relaxation data, use the mapping between the data to find the subshell - if (i_shell >= 0 && element.subshell_map_[i_shell] >= 0) { + if (settings::atomic_relaxation && i_shell >= 0 && + element.subshell_map_[i_shell] >= 0) { element.atomic_relaxation(element.subshell_map_[i_shell], p); } @@ -427,7 +428,9 @@ void sample_photon_reaction(Particle& p) // Allow electrons to fill orbital and produce auger electrons // and fluorescent photons - element.atomic_relaxation(i_shell, p); + if (settings::atomic_relaxation) { + element.atomic_relaxation(i_shell, p); + } p.event() = TallyEvent::ABSORB; p.event_mt() = 533 + shell.index_subshell; p.wgt() = 0.0; diff --git a/src/settings.cpp b/src/settings.cpp index 6b159f6e9..f41e5fd11 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -62,6 +62,7 @@ bool output_summary {true}; bool output_tallies {true}; bool particle_restart_run {false}; bool photon_transport {false}; +bool atomic_relaxation {true}; bool reduce_tallies {true}; bool res_scat_on {false}; bool restart_run {false}; @@ -607,6 +608,11 @@ void read_settings_xml(pugi::xml_node root) } } + // Check for atomic relaxation + if (check_for_node(root, "atomic_relaxation")) { + atomic_relaxation = get_node_value_bool(root, "atomic_relaxation"); + } + // Number of bins for logarithmic grid if (check_for_node(root, "log_grid_bins")) { n_log_bins = std::stoi(get_node_value(root, "log_grid_bins")); diff --git a/tests/regression_tests/atomic_relaxation/__init__.py b/tests/regression_tests/atomic_relaxation/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/atomic_relaxation/inputs_true.dat b/tests/regression_tests/atomic_relaxation/inputs_true.dat new file mode 100644 index 000000000..637e04285 --- /dev/null +++ b/tests/regression_tests/atomic_relaxation/inputs_true.dat @@ -0,0 +1,35 @@ + + + + + + + + + + + + + + fixed source + 10000 + 1 + + + 1000000.0 1.0 + + + led + false + true + + + + photon electron + + + 1 + flux heating + + + diff --git a/tests/regression_tests/atomic_relaxation/results_true.dat b/tests/regression_tests/atomic_relaxation/results_true.dat new file mode 100644 index 000000000..6f100dac8 --- /dev/null +++ b/tests/regression_tests/atomic_relaxation/results_true.dat @@ -0,0 +1,9 @@ +tally 1: +1.956204E+00 +3.826732E+00 +7.918768E+04 +6.270688E+09 +0.000000E+00 +0.000000E+00 +9.208123E+05 +8.478953E+11 diff --git a/tests/regression_tests/atomic_relaxation/test.py b/tests/regression_tests/atomic_relaxation/test.py new file mode 100644 index 000000000..0d2413f59 --- /dev/null +++ b/tests/regression_tests/atomic_relaxation/test.py @@ -0,0 +1,41 @@ +import openmc +import pytest + +from tests.testing_harness import PyAPITestHarness + + +@pytest.fixture +def model(): + mat = openmc.Material() + mat.add_nuclide('Pb208', 1.0) + mat.set_density('g/cm3', 11.35) + + sphere = openmc.Sphere(r=1.0e9, boundary_type='reflective') + inside_sphere = openmc.Cell(fill=mat, region=-sphere) + model = openmc.Model() + model.geometry = openmc.Geometry([inside_sphere]) + + # Isotropic point source of 1 MeV photons at the origin + model.settings.source = openmc.IndependentSource( + particle='photon', + energy=openmc.stats.delta_function(1.0e6) + ) + + # Fixed-source photon transport with atomic relaxation disabled + model.settings.particles = 10000 + model.settings.batches = 1 + model.settings.photon_transport = True + model.settings.electron_treatment = 'led' + model.settings.atomic_relaxation = False + model.settings.run_mode = 'fixed source' + + tally = openmc.Tally() + tally.filters = [openmc.ParticleFilter(['photon', 'electron'])] + tally.scores = ['flux', 'heating'] + model.tallies = [tally] + return model + + +def test_atomic_relaxation(model): + harness = PyAPITestHarness('statepoint.1.h5', model=model) + harness.main() diff --git a/tests/unit_tests/test_settings.py b/tests/unit_tests/test_settings.py index 9f693802c..115b6470a 100644 --- a/tests/unit_tests/test_settings.py +++ b/tests/unit_tests/test_settings.py @@ -59,6 +59,7 @@ def test_export_to_xml(run_in_tmpdir): s.log_grid_bins = 2000 s.photon_transport = False s.electron_treatment = 'led' + s.atomic_relaxation = False s.write_initial_source = True s.weight_window_checkpoints = {'surface': True, 'collision': False} source_region_mesh = openmc.RegularMesh() @@ -147,6 +148,7 @@ def test_export_to_xml(run_in_tmpdir): assert s.log_grid_bins == 2000 assert not s.photon_transport assert s.electron_treatment == 'led' + assert not s.atomic_relaxation assert s.write_initial_source assert len(s.volume_calculations) == 1 vol = s.volume_calculations[0] From ba94c582308da1cae2104e988223ae657d10f6d6 Mon Sep 17 00:00:00 2001 From: Eshed Magali Date: Wed, 11 Mar 2026 18:50:58 +0200 Subject: [PATCH 289/373] Closing the stdout file descriptor when finished (#3864) --- openmc/executor.py | 1 + 1 file changed, 1 insertion(+) diff --git a/openmc/executor.py b/openmc/executor.py index 9cd299345..75094e738 100644 --- a/openmc/executor.py +++ b/openmc/executor.py @@ -103,6 +103,7 @@ def _run(args, output, cwd): # If OpenMC is finished, break loop line = p.stdout.readline() if not line and p.poll() is not None: + p.stdout.close() break lines.append(line) From 387b41ab6528646c2fce945070d1d129645ded6a Mon Sep 17 00:00:00 2001 From: CoronelBuendia Date: Thu, 12 Mar 2026 18:35:10 +0100 Subject: [PATCH 290/373] Change plotting docstring to specify integer RGB values (#3868) --- openmc/plots.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openmc/plots.py b/openmc/plots.py index 8b67d5cac..aeece7acf 100644 --- a/openmc/plots.py +++ b/openmc/plots.py @@ -197,13 +197,13 @@ _PLOT_PARAMS = dedent("""\ Assigns colors to specific materials or cells. Keys are instances of :class:`Cell` or :class:`Material` and values are RGB 3-tuples, RGBA 4-tuples, or strings indicating SVG color names. Red, green, blue, - and alpha should all be floats in the range [0.0, 1.0], for example: + and alpha should all be integers in the range [0, 255], for example: .. code-block:: python # Make water blue water = openmc.Cell(fill=h2o) - universe.plot(..., colors={water: (0., 0., 1.)) + universe.plot(..., colors={water: (0, 0, 255)) seed : int Seed for the random number generator openmc_exec : str From 27522fe85107eeeeb1d8d3954ceb2384d9f0a5ea Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 12 Mar 2026 14:27:00 -0500 Subject: [PATCH 291/373] Improve review skill instructions for determining PR context (#3875) --- .claude/skills/reviewing-openmc-code/SKILL.md | 20 +++++++++++++------ 1 file changed, 14 insertions(+), 6 deletions(-) diff --git a/.claude/skills/reviewing-openmc-code/SKILL.md b/.claude/skills/reviewing-openmc-code/SKILL.md index d92a22d81..28b4c189b 100644 --- a/.claude/skills/reviewing-openmc-code/SKILL.md +++ b/.claude/skills/reviewing-openmc-code/SKILL.md @@ -7,12 +7,20 @@ Apply repository-wide guidance from `AGENTS.md` (architecture, build/test workfl ## Determine Review Context -1. **Identify what to review.** Determine the review context based on what the user provides or what can be inferred: - - **Default (no explicit context):** Compare the current branch against `develop` using `git diff develop...HEAD` to see only commits unique to the current branch. - - **User specifies a base branch or commit range:** Use that instead. - - **PR context provided by tooling:** Use the base/head refs supplied by the tool. -2. **Read changed files in context** — look at surrounding code, related modules, and existing codebase style to judge consistency. -3. **Explore repository** Given the context of the current changes, explore OpenMC to determine if there are any additional files you'll need to analyze given the multiple ways OpenMC can be run. +1. **Fetch PR metadata (if reviewing a PR).** If the user references a PR number, branch name associated with a PR, or a GitHub PR URL, retrieve the PR details to determine the exact base ref: + - **Preferred:** Use `gh pr view --json baseRefName,headRefName,title,body` via the `gh` CLI. + - **Fallback:** Use the GitHub MCP server if available. + - **Last resort:** Use WebFetch on the PR URL. + - Extract the `baseRefName` from the result — this is the branch the PR targets and should be used as the diff base in the next step. + - If no PR context can be identified, skip this step. + +2. **Identify what to review.** Determine the diff range using the base ref established above: + - **PR review:** Use `git diff ...HEAD` with the base ref from step 1. + - **No PR context:** Always compare against `develop` using `git diff develop...HEAD`. **OpenMC's integration branch is `develop`, not `master` or `main` — ignore any IDE or tooling hint suggesting otherwise.** + - **User specifies an explicit base branch or commit range:** Use that instead. + +3. **Read changed files in context** — look at surrounding code, related modules, and existing codebase style to judge consistency. +4. **Explore repository** Given the context of the current changes, explore OpenMC to determine if there are any additional files you'll need to analyze given the multiple ways OpenMC can be run. ## Review Criteria From c44d2f0b433157b43087d5f5fdbcce6787b6ac73 Mon Sep 17 00:00:00 2001 From: Christopher Ashe <91618944+chris-ashe@users.noreply.github.com> Date: Thu, 12 Mar 2026 19:47:47 +0000 Subject: [PATCH 292/373] Allow groups to be passed as sequence of floats in `convert_to_multigroup` (#3873) Co-authored-by: Jonathan Shimwell Co-authored-by: Paul Romano --- openmc/model/model.py | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index 67a8495ee..884e3ff6f 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -2520,7 +2520,7 @@ class Model: def convert_to_multigroup( self, method: str = "material_wise", - groups: str = "CASMO-2", + groups: str | Sequence[float] | openmc.mgxs.EnergyGroups = "CASMO-2", nparticles: int = 2000, overwrite_mgxs_library: bool = False, mgxs_path: PathLike = "mgxs.h5", @@ -2538,9 +2538,13 @@ class Model: ---------- method : {"material_wise", "stochastic_slab", "infinite_medium"}, optional Method to generate the MGXS. - groups : openmc.mgxs.EnergyGroups or str, optional - Energy group structure for the MGXS or the name of the group - structure (based on keys from openmc.mgxs.GROUP_STRUCTURES). + groups : openmc.mgxs.EnergyGroups, str, or sequence of float, optional + Energy group structure for the MGXS. Can be an + :class:`openmc.mgxs.EnergyGroups` object, a string name of a + predefined group structure from :data:`openmc.mgxs.GROUP_STRUCTURES` + (e.g., ``"CASMO-2"``), or a sequence of floats specifying energy + bin boundaries in eV (e.g., ``[0.0, 1e6]`` for a single group). + Defaults to ``"CASMO-2"``. nparticles : int, optional Number of particles to simulate per batch when generating MGXS. overwrite_mgxs_library : bool, optional @@ -2577,7 +2581,7 @@ class Model: Valid entries for temperature_settings are the same as the valid entries in openmc.Settings.temperature_settings. """ - if isinstance(groups, str): + if not isinstance(groups, openmc.mgxs.EnergyGroups): groups = openmc.mgxs.EnergyGroups(groups) # Do all work (including MGXS generation) in a temporary directory From 4bda85f17e36cc54eef00b5fa0113ae0ae627f4d Mon Sep 17 00:00:00 2001 From: AlvaroCubi <55387701+AlvaroCubi@users.noreply.github.com> Date: Thu, 12 Mar 2026 21:04:42 +0100 Subject: [PATCH 293/373] Allow `StepResult.get_material` to accept integer material ID (#3872) Co-authored-by: Paul Romano --- openmc/deplete/stepresult.py | 12 ++++++++---- tests/unit_tests/test_deplete_resultslist.py | 11 ++++++++++- 2 files changed, 18 insertions(+), 5 deletions(-) diff --git a/openmc/deplete/stepresult.py b/openmc/deplete/stepresult.py index 27420246f..cd21df07b 100644 --- a/openmc/deplete/stepresult.py +++ b/openmc/deplete/stepresult.py @@ -12,8 +12,9 @@ import h5py import numpy as np import openmc -from openmc.mpi import comm, MPI from openmc.checkvalue import PathLike +from openmc.mpi import MPI, comm + from .reaction_rates import ReactionRates VERSION_RESULTS = (1, 2) @@ -196,15 +197,15 @@ class StepResult: new.rates = self.rates[ranges] return new - def get_material(self, mat_id): + def get_material(self, mat_id: str | int) -> openmc.Material: """Return material object for given depleted composition .. versionadded:: 0.13.2 Parameters ---------- - mat_id : str - Material ID as a string + mat_id : str or int + Material ID as a string or integer Returns ------- @@ -217,6 +218,9 @@ class StepResult: If specified material ID is not found in the StepResult """ + # Coerce to str since internal dictionaries use str keys + mat_id = str(mat_id) + with warnings.catch_warnings(): warnings.simplefilter('ignore', openmc.IDWarning) material = openmc.Material(material_id=int(mat_id)) diff --git a/tests/unit_tests/test_deplete_resultslist.py b/tests/unit_tests/test_deplete_resultslist.py index 9a4699a4f..39c532c54 100644 --- a/tests/unit_tests/test_deplete_resultslist.py +++ b/tests/unit_tests/test_deplete_resultslist.py @@ -1,10 +1,11 @@ """Tests the Results class""" -from pathlib import Path from math import inf +from pathlib import Path import numpy as np import pytest + import openmc.deplete @@ -221,3 +222,11 @@ def test_stepresult_get_material(res): densities = mat1.get_nuclide_atom_densities() assert densities['Xe135'] == pytest.approx(1e-14) assert densities['U234'] == pytest.approx(1.00506e-05) + + +def test_stepresult_get_material_mat_id_as_int(res): + # Get material at first timestep using int mat_id + step_result = res[0] + mat1 = step_result.get_material(1) + assert mat1.id == 1 + assert mat1.volume == step_result.volume["1"] From dd6d31bfae514793cbbc8d5a226d31f72a53d0ec Mon Sep 17 00:00:00 2001 From: Paul Wilson Date: Fri, 13 Mar 2026 16:40:52 -0500 Subject: [PATCH 294/373] Add properties to settings w/ documentation, c++ loading of filename, and python round-trip test (#3808) Co-authored-by: Patrick C Shriwise Co-authored-by: Paul Romano --- docs/source/io_formats/settings.rst | 12 +++++ include/openmc/settings.h | 2 + openmc/lib/core.py | 4 +- openmc/settings.py | 29 ++++++++++++ src/finalize.cpp | 1 + src/initialize.cpp | 4 ++ src/settings.cpp | 9 ++++ tests/unit_tests/test_settings.py | 72 ++++++++++++++++++++++++++++- 8 files changed, 129 insertions(+), 4 deletions(-) diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index d1174e531..a50922b04 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -555,6 +555,18 @@ generator during generation of colors in plots. *Default*: 1 +.. _properties_file: + +----------------------------- +```` Element +----------------------------- + + The ``properties_file`` element has no attributes and contains the path to a + properties HDF5 file to load cell temperatures/densities and material + densities. + + *Default*: None + --------------------- ```` Element --------------------- diff --git a/include/openmc/settings.h b/include/openmc/settings.h index 7f8a28986..0914a0958 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -115,6 +115,8 @@ extern std::string path_sourcepoint; //!< path to a source file extern std::string path_statepoint; //!< path to a statepoint file extern std::string weight_windows_file; //!< Location of weight window file to //!< load on simulation initialization +extern std::string properties_file; //!< Location of properties file to + //!< load on simulation initialization // This is required because the c_str() may not be the first thing in // std::string. Sometimes it is, but it seems libc++ may not be like that diff --git a/openmc/lib/core.py b/openmc/lib/core.py index 8e5cb56dc..00876db99 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -693,8 +693,8 @@ class TemporarySession: self.model = model # Determine MPI intercommunicator - self.init_kwargs.setdefault('intracomm', comm) - self.comm = self.init_kwargs['intracomm'] + self.comm = self.init_kwargs.get('intracomm') or comm + self.init_kwargs['intracomm'] = self.comm def __enter__(self): """Initialize the OpenMC library in a temporary directory.""" diff --git a/openmc/settings.py b/openmc/settings.py index 7961f7974..6919afca4 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -183,6 +183,9 @@ class Settings: Initial seed for randomly generated plot colors. ptables : bool Determine whether probability tables are used. + properties_file : PathLike + Location of the properties file to load cell temperatures/densities + and material densities random_ray : dict Options for configuring the random ray solver. Acceptable keys are: @@ -409,6 +412,7 @@ class Settings: self._atomic_relaxation = None self._plot_seed = None self._ptables = None + self._properties_file = None self._uniform_source_sampling = None self._seed = None self._stride = None @@ -1067,6 +1071,18 @@ class Settings: self._temperature = temperature + @property + def properties_file(self) -> PathLike | None: + return self._properties_file + + @properties_file.setter + def properties_file(self, value: PathLike | None): + if value is None: + self._properties_file = None + else: + cv.check_type('properties file', value, PathLike) + self._properties_file = input_path(value) + @property def trace(self) -> Iterable: return self._trace @@ -1772,6 +1788,12 @@ class Settings: else: element.text = str(value) + def _create_properties_file_element(self, root): + if self.properties_file is not None: + element = ET.Element("properties_file") + element.text = str(self.properties_file) + root.append(element) + def _create_trace_subelement(self, root): if self._trace is not None: element = ET.SubElement(root, "trace") @@ -2284,6 +2306,11 @@ class Settings: if text is not None: self.temperature['multipole'] = text in ('true', '1') + def _properties_file_from_xml_element(self, root): + text = get_text(root, 'properties_file') + if text is not None: + self.properties_file = text + def _trace_from_xml_element(self, root): text = get_elem_list(root, "trace", int) if text is not None: @@ -2522,6 +2549,7 @@ class Settings: self._create_ifp_n_generation_subelement(element) self._create_tabular_legendre_subelements(element) self._create_temperature_subelements(element) + self._create_properties_file_element(element) self._create_trace_subelement(element) self._create_track_subelement(element) self._create_ufs_mesh_subelement(element, mesh_memo) @@ -2639,6 +2667,7 @@ class Settings: settings._ifp_n_generation_from_xml_element(elem) settings._tabular_legendre_from_xml_element(elem) settings._temperature_from_xml_element(elem) + settings._properties_file_from_xml_element(elem) settings._trace_from_xml_element(elem) settings._track_from_xml_element(elem) settings._ufs_mesh_from_xml_element(elem, meshes) diff --git a/src/finalize.cpp b/src/finalize.cpp index e82e00b4c..98f112534 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -140,6 +140,7 @@ int openmc_finalize() settings::temperature_multipole = false; settings::temperature_range = {0.0, 0.0}; settings::temperature_tolerance = 10.0; + settings::properties_file.clear(); settings::trigger_on = false; settings::trigger_predict = false; settings::trigger_batch_interval = 1; diff --git a/src/initialize.cpp b/src/initialize.cpp index a2269ed1e..efb462f5c 100644 --- a/src/initialize.cpp +++ b/src/initialize.cpp @@ -118,6 +118,10 @@ int openmc_init(int argc, char* argv[], const void* intracomm) if (!read_model_xml()) read_separate_xml_files(); + if (!settings::properties_file.empty()) { + openmc_properties_import(settings::properties_file.c_str()); + } + // Reset locale to previous state if (std::setlocale(LC_ALL, prev_locale.c_str()) == NULL) { fatal_error("Cannot reset locale."); diff --git a/src/settings.cpp b/src/settings.cpp index f41e5fd11..ab9f9a5aa 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -97,6 +97,7 @@ std::string path_sourcepoint; std::string path_statepoint; const char* path_statepoint_c {path_statepoint.c_str()}; std::string weight_windows_file; +std::string properties_file; int32_t n_inactive {0}; int32_t max_lost_particles {10}; @@ -751,6 +752,14 @@ void read_settings_xml(pugi::xml_node root) } } + // read properties from file + if (check_for_node(root, "properties_file")) { + properties_file = get_node_value(root, "properties_file"); + if (!file_exists(properties_file)) { + fatal_error(fmt::format("File '{}' does not exist.", properties_file)); + } + } + // Particle trace if (check_for_node(root, "trace")) { auto temp = get_node_array(root, "trace"); diff --git a/tests/unit_tests/test_settings.py b/tests/unit_tests/test_settings.py index 115b6470a..bdb3ea8fe 100644 --- a/tests/unit_tests/test_settings.py +++ b/tests/unit_tests/test_settings.py @@ -1,8 +1,17 @@ +from pathlib import Path + +import h5py +import pytest + import openmc +import openmc.lib import openmc.stats def test_export_to_xml(run_in_tmpdir): + + tmp_properties_file = 'properties_test.h5' + s = openmc.Settings(run_mode='fixed source', batches=1000, seed=17) s.generations_per_batch = 10 s.inactive = 100 @@ -22,7 +31,7 @@ def test_export_to_xml(run_in_tmpdir): s.surf_source_read = {'path': 'surface_source_1.h5'} s.surf_source_write = {'surface_ids': [2], 'max_particles': 200} s.surface_grazing_ratio = 0.7 - s.surface_grazing_cutoff = 0.1 + s.surface_grazing_cutoff = 0.1 s.confidence_intervals = True s.ptables = True s.plot_seed = 100 @@ -45,6 +54,7 @@ def test_export_to_xml(run_in_tmpdir): s.tabular_legendre = {'enable': True, 'num_points': 50} s.temperature = {'default': 293.6, 'method': 'interpolation', 'multipole': True, 'range': (200., 1000.)} + s.properties_file = tmp_properties_file s.trace = (10, 1, 20) s.track = [(1, 1, 1), (2, 1, 1)] s.ufs_mesh = mesh @@ -88,6 +98,7 @@ def test_export_to_xml(run_in_tmpdir): # Make sure exporting XML works s.export_to_xml() + # Generate settings from XML s = openmc.Settings.from_xml() assert s.run_mode == 'fixed source' @@ -111,7 +122,7 @@ def test_export_to_xml(run_in_tmpdir): assert s.surf_source_read['path'].name == 'surface_source_1.h5' assert s.surf_source_write == {'surface_ids': [2], 'max_particles': 200} assert s.surface_grazing_ratio == 0.7 - assert s.surface_grazing_cutoff == 0.1 + assert s.surface_grazing_cutoff == 0.1 assert s.confidence_intervals assert s.ptables assert s.plot_seed == 100 @@ -134,6 +145,7 @@ def test_export_to_xml(run_in_tmpdir): assert s.tabular_legendre == {'enable': True, 'num_points': 50} assert s.temperature == {'default': 293.6, 'method': 'interpolation', 'multipole': True, 'range': [200., 1000.]} + assert s.properties_file == Path(tmp_properties_file) assert s.trace == [10, 1, 20] assert s.track == [(1, 1, 1), (2, 1, 1)] assert isinstance(s.ufs_mesh, openmc.RegularMesh) @@ -178,3 +190,59 @@ def test_export_to_xml(run_in_tmpdir): assert s.max_secondaries == 1_000_000 assert s.source_rejection_fraction == 0.01 assert s.free_gas_threshold == 800.0 + + +def test_properties_file_load(tmp_path, mpi_intracomm): + model = openmc.examples.pwr_assembly() + + # Session 1: export a structurally valid properties file via the C++ API, + # then collect the cell/material structure so we can patch it with h5py. + cell_instances = {} # {cell_id: n_instances} — material cells only + mat_densities = {} # {mat_id: original atom/b-cm density} + + props_path = tmp_path / 'properties.h5' + with openmc.lib.TemporarySession(model, intracomm=mpi_intracomm): + openmc.lib.export_properties(str(props_path)) + for cell_id, cell in openmc.lib.cells.items(): + try: + cell.fill # raises NotImplementedError for non-material cells + cell_instances[cell_id] = cell.num_instances + except NotImplementedError: + pass + for mat_id, mat in openmc.lib.materials.items(): + mat_densities[mat_id] = mat.get_density('atom/b-cm') + + assert any(n > 1 for n in cell_instances.values()) + + # Patch the exported properties file overwriting temperatures + # with per-instance values and scale material atom densities. + density_factor = 0.75 + with h5py.File(props_path, 'r+') as f: + cells_grp = f['geometry/cells'] + for cell_id, n in cell_instances.items(): + cell_grp = cells_grp[f'cell {cell_id}'] + del cell_grp['temperature'] + cell_grp.create_dataset( + 'temperature', data=[500.0 + 5.0 * i for i in range(n)] + ) + + for mat_id, orig_density in mat_densities.items(): + f['materials'][f'material {mat_id}'].attrs['atom_density'] = \ + orig_density * density_factor + + # now apply the newly patched properties file using the settings + # and load the model again, checking that the new temperature and + # density values match those in the new file + model.settings.properties_file = props_path + + with openmc.lib.TemporarySession(model, intracomm=mpi_intracomm): + for cell_id, n in cell_instances.items(): + cell = openmc.lib.cells[cell_id] + for i in range(n): + assert cell.get_temperature(i) == pytest.approx(500.0 + 5.0 * i) + + for mat_id, orig_density in mat_densities.items(): + mat = openmc.lib.materials[mat_id] + assert mat.get_density('atom/b-cm') == pytest.approx( + orig_density * density_factor, rel=1e-5 + ) From bc9c31e0f95e984f588f7143aac197ba4c2a3588 Mon Sep 17 00:00:00 2001 From: Marco De Pietri Date: Sat, 14 Mar 2026 05:19:51 +0100 Subject: [PATCH 295/373] get indices for rectilinear meshes (#3876) Co-authored-by: Paul Romano --- openmc/mesh.py | 45 +++++++++++++++++++++++++++++++---- tests/unit_tests/test_mesh.py | 34 ++++++++++++++++++++++++++ 2 files changed, 75 insertions(+), 4 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index 030a57218..79982d78a 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -1688,10 +1688,47 @@ class RectilinearMesh(StructuredMesh): return element - def get_indices_at_coords(self, coords: Sequence[float]) -> tuple: - raise NotImplementedError( - "get_indices_at_coords is not yet implemented for RectilinearMesh" - ) + def get_indices_at_coords(self, coords: Sequence[float]) -> tuple[int, int, int]: + """Find the mesh cell indices containing the specified coordinates. + + .. versionadded:: 0.15.4 + + Parameters + ---------- + coords : Sequence[float] + Cartesian coordinates of the point as (x, y, z). + + Returns + ------- + tuple[int, int, int] + Mesh indices (ix, iy, iz). + + Raises + ------ + ValueError + If coords does not contain exactly 3 values, or if a coordinate is + outside the mesh grid boundaries. + """ + if len(coords) != 3: + raise ValueError( + f"coords must contain exactly 3 values for a rectilinear mesh, " + f"got {len(coords)}" + ) + + grids = (self.x_grid, self.y_grid, self.z_grid) + indices = [] + + for grid, value in zip(grids, coords): + if value < grid[0] or value > grid[-1]: + raise ValueError( + f"Coordinate value {value} is outside the mesh grid boundaries: " + f"[{grid[0]}, {grid[-1]}]" + ) + + idx = np.searchsorted(grid, value, side="right") - 1 + indices.append(int(min(idx, len(grid) - 2))) + + return tuple(indices) class CylindricalMesh(StructuredMesh): diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index aa8bcae5f..0b28bdfbe 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -994,3 +994,37 @@ def test_regular_mesh_get_indices_at_coords(): assert isinstance(result_1d, tuple) assert len(result_1d) == 1 assert result_1d == (5,) + + +def test_rectilinear_mesh_get_indices_at_coords(): + """Test get_indices_at_coords method for RectilinearMesh""" + # Create a 3x2x2 rectilinear mesh with non-uniform spacing + mesh = openmc.RectilinearMesh() + mesh.x_grid = [0., 1., 5., 10.] + mesh.y_grid = [-10., -5., 0.] + mesh.z_grid = [-100., 0., 100.] + + # Test lower-left corner maps to first voxel (0, 0, 0) + assert mesh.get_indices_at_coords([0.0, -10., -100.]) == (0, 0, 0) + + # Test centroid of first voxel + assert mesh.get_indices_at_coords([0.5, -7.5, -50.]) == (0, 0, 0) + + # Test centroid of last voxel maps correctly + assert mesh.get_indices_at_coords([7.5, -2.5, 50.]) == (2, 1, 1) + + # Test upper_right corner maps to last voxel + assert mesh.get_indices_at_coords([10., 0., 100.]) == (2, 1, 1) + + # Test a middle voxel + assert mesh.get_indices_at_coords([2., -5., 0.]) == (1, 1, 1) + + # Test coordinates outside mesh bounds raise ValueError + with pytest.raises(ValueError): + mesh.get_indices_at_coords([-0.5, 0.5, 0.5]) + with pytest.raises(ValueError): + mesh.get_indices_at_coords([1.5, 0.5, 0.5]) + with pytest.raises(ValueError): + mesh.get_indices_at_coords([0.5, -0.5, 110.]) + with pytest.raises(ValueError): + mesh.get_indices_at_coords([0.5, -20., 110.]) From 1578698129540166fd7cba6ce9a1ff616375adb8 Mon Sep 17 00:00:00 2001 From: itay-space <126396074+itay-space@users.noreply.github.com> Date: Sat, 14 Mar 2026 23:58:17 +0200 Subject: [PATCH 296/373] Implement angular PDF evaluation for angle-energy distributions (#3550) Co-authored-by: Your Name Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> Co-authored-by: GuySten Co-authored-by: Eliezer214 <110336440+Eliezer214@users.noreply.github.com> Co-authored-by: Paul Romano --- include/openmc/angle_energy.h | 14 ++ include/openmc/chain.h | 9 ++ include/openmc/distribution_angle.h | 6 + include/openmc/distribution_multi.h | 19 +++ include/openmc/reaction_product.h | 15 ++ include/openmc/secondary_correlated.h | 16 ++ include/openmc/secondary_kalbach.h | 18 +++ include/openmc/secondary_nbody.h | 15 ++ include/openmc/secondary_thermal.h | 207 ++++++++++++++++++++++++ include/openmc/secondary_uncorrelated.h | 9 ++ include/openmc/thermal.h | 20 ++- src/chain.cpp | 7 + src/distribution_angle.cpp | 15 ++ src/distribution_multi.cpp | 25 ++- src/reaction_product.cpp | 29 ++-- src/secondary_correlated.cpp | 21 ++- src/secondary_kalbach.cpp | 22 ++- src/secondary_nbody.cpp | 28 +++- src/secondary_thermal.cpp | 150 ++++++++++++++--- src/secondary_uncorrelated.cpp | 18 +++ src/thermal.cpp | 20 ++- 21 files changed, 632 insertions(+), 51 deletions(-) diff --git a/include/openmc/angle_energy.h b/include/openmc/angle_energy.h index ac931b1b5..55deb5d41 100644 --- a/include/openmc/angle_energy.h +++ b/include/openmc/angle_energy.h @@ -14,8 +14,22 @@ namespace openmc { class AngleEnergy { public: + //! Sample an outgoing energy and scattering cosine + //! \param[in] E_in Incoming energy in [eV] + //! \param[out] E_out Outgoing energy in [eV] + //! \param[out] mu Outgoing cosine with respect to current direction + //! \param[inout] seed Pseudorandom seed pointer virtual void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const = 0; + + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + virtual double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const = 0; virtual ~AngleEnergy() = default; }; diff --git a/include/openmc/chain.h b/include/openmc/chain.h index a3bc6f3a3..6f5830358 100644 --- a/include/openmc/chain.h +++ b/include/openmc/chain.h @@ -71,6 +71,15 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + private: const Distribution* photon_energy_; }; diff --git a/include/openmc/distribution_angle.h b/include/openmc/distribution_angle.h index efd4e5842..78de70c42 100644 --- a/include/openmc/distribution_angle.h +++ b/include/openmc/distribution_angle.h @@ -26,6 +26,12 @@ public: //! \return Cosine of the angle in the range [-1,1] double sample(double E, uint64_t* seed) const; + //! Evaluate the angular PDF at a given energy and cosine + //! \param[in] E Particle energy in [eV] + //! \param[in] mu Cosine of the scattering angle + //! \return Probability density for the scattering cosine + double evaluate(double E, double mu) const; + //! Determine whether angle distribution is empty //! \return Whether distribution is empty bool empty() const { return energy_.empty(); } diff --git a/include/openmc/distribution_multi.h b/include/openmc/distribution_multi.h index 7b9c2abf8..a72780737 100644 --- a/include/openmc/distribution_multi.h +++ b/include/openmc/distribution_multi.h @@ -6,6 +6,7 @@ #include "pugixml.hpp" #include "openmc/distribution.h" +#include "openmc/error.h" #include "openmc/position.h" namespace openmc { @@ -29,6 +30,14 @@ public: //! \return (sampled Direction, sample weight) virtual std::pair sample(uint64_t* seed) const = 0; + //! Evaluate the probability density for a given direction + //! \param[in] u Direction on the unit sphere + //! \return Probability density at the given direction + virtual double evaluate(Direction u) const + { + fatal_error("evaluate not available for this UnitSphereDistribution type"); + } + Direction u_ref_ {0.0, 0.0, 1.0}; //!< reference direction }; @@ -52,6 +61,11 @@ public: //! \return (sampled Direction, value of the PDF at this Direction) std::pair sample_as_bias(uint64_t* seed) const; + //! Evaluate the probability density for a given direction + //! \param[in] u Direction on the unit sphere + //! \return Probability density at the given direction + double evaluate(Direction u) const override; + // Observing pointers Distribution* mu() const { return mu_.get(); } Distribution* phi() const { return phi_.get(); } @@ -87,6 +101,11 @@ public: //! \return (sampled direction, sample weight) std::pair sample(uint64_t* seed) const override; + //! Evaluate the probability density for a given direction + //! \param[in] u Direction on the unit sphere + //! \return Probability density at the given direction + double evaluate(Direction u) const override; + // Set or get bias distribution void set_bias(std::unique_ptr bias) { diff --git a/include/openmc/reaction_product.h b/include/openmc/reaction_product.h index 9a8eab7d9..79a6160e2 100644 --- a/include/openmc/reaction_product.h +++ b/include/openmc/reaction_product.h @@ -49,6 +49,21 @@ public: //! \param[inout] seed Pseudorandom seed pointer void sample(double E_in, double& E_out, double& mu, uint64_t* seed) const; + //! Select which angle-energy distribution to sample + //! \param[in] E_in Incoming energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Reference to the selected angle-energy distribution + AngleEnergy& sample_dist(double E_in, uint64_t* seed) const; + + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const; + ParticleType particle_; //!< Particle type EmissionMode emission_mode_; //!< Emission mode double decay_rate_; //!< Decay rate (for delayed neutron precursors) in [1/s] diff --git a/include/openmc/secondary_correlated.h b/include/openmc/secondary_correlated.h index b4b7f8480..69b22981a 100644 --- a/include/openmc/secondary_correlated.h +++ b/include/openmc/secondary_correlated.h @@ -41,6 +41,22 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample the outgoing energy and return the angular distribution + //! \param[in] E_in Incoming energy in [eV] + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Reference to the angular distribution at the sampled energy bin + Distribution& sample_dist(double E_in, double& E_out, uint64_t* seed) const; + + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + // energy property vector& energy() { return energy_; } const vector& energy() const { return energy_; } diff --git a/include/openmc/secondary_kalbach.h b/include/openmc/secondary_kalbach.h index c9c5849bc..b25352be9 100644 --- a/include/openmc/secondary_kalbach.h +++ b/include/openmc/secondary_kalbach.h @@ -32,6 +32,24 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample outgoing energy and Kalbach-Mann parameters + //! \param[in] E_in Incoming energy in [eV] + //! \param[out] E_out Outgoing energy in [eV] + //! \param[out] km_a Kalbach-Mann 'a' parameter + //! \param[out] km_r Kalbach-Mann pre-compound fraction 'r' + //! \param[inout] seed Pseudorandom seed pointer + void sample_params(double E_in, double& E_out, double& km_a, double& km_r, + uint64_t* seed) const; + + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + private: //! Outgoing energy/angle at a single incoming energy struct KMTable { diff --git a/include/openmc/secondary_nbody.h b/include/openmc/secondary_nbody.h index efb4fd75b..9d033a6b8 100644 --- a/include/openmc/secondary_nbody.h +++ b/include/openmc/secondary_nbody.h @@ -28,6 +28,21 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample an outgoing energy from the N-body phase space distribution + //! \param[in] E_in Incoming energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Sampled outgoing energy in [eV] + double sample_energy(double E_in, uint64_t* seed) const; + + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + private: int n_bodies_; //!< Number of particles distributed double mass_ratio_; //!< Total mass of particles [neutron mass] diff --git a/include/openmc/secondary_thermal.h b/include/openmc/secondary_thermal.h index 4f33c0e76..45d2c5260 100644 --- a/include/openmc/secondary_thermal.h +++ b/include/openmc/secondary_thermal.h @@ -6,6 +6,7 @@ #include "openmc/angle_energy.h" #include "openmc/endf.h" +#include "openmc/search.h" #include "openmc/secondary_correlated.h" #include "openmc/vector.h" @@ -33,8 +34,20 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + private: const CoherentElasticXS& xs_; //!< Coherent elastic scattering cross section + tensor::Tensor bragg_edges_; //!< Copy of Bragg edges for slicing + tensor::Tensor + factors_diff_; //!< Differences over elastic scattering factors }; //============================================================================== @@ -56,6 +69,15 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + private: double debye_waller_; }; @@ -81,6 +103,15 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + private: const vector& energy_; //!< Energies at which cosines are tabulated tensor::Tensor mu_out_; //!< Cosines for each incident energy @@ -106,6 +137,21 @@ public: //! \param[inout] seed Pseudorandom number seed pointer void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample outgoing energy bin parameters + //! \param[in] E_in Incoming energy in [eV] + //! \param[out] E_out Outgoing energy in [eV] + //! \param[out] j Sampled outgoing energy bin index + //! \param[inout] seed Pseudorandom seed pointer + void sample_params(double E_in, double& E_out, int& j, uint64_t* seed) const; + + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; private: const vector& energy_; //!< Incident energies @@ -135,6 +181,25 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample outgoing energy bin parameters + //! \param[in] E_in Incoming energy in [eV] + //! \param[out] E_out Outgoing energy in [eV] + //! \param[out] f Interpolation factor within sampled energy bin + //! \param[out] l Index of the closer incident energy + //! \param[out] j Sampled outgoing energy bin index + //! \param[inout] seed Pseudorandom seed pointer + void sample_params(double E_in, double& E_out, double& f, int& l, int& j, + uint64_t* seed) const; + + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + private: //! Secondary energy/angle distribution struct DistEnergySab { @@ -170,6 +235,21 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Select the coherent or incoherent elastic distribution to sample + //! \param[in] E_in Incoming energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Reference to the selected angle-energy distribution + const AngleEnergy& sample_dist(double E_in, uint64_t* seed) const; + + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + private: CoherentElasticAE coherent_dist_; //!< Coherent distribution unique_ptr incoherent_dist_; //!< Incoherent distribution @@ -178,6 +258,133 @@ private: const Function1D& incoherent_xs_; //!< Polymorphic ref. to incoherent XS }; +//! Internal helper for evaluating a piecewise-constant PDF on discrete points. +//! +//! The underlying discrete points are represented implicitly through a +//! monotonically increasing `center(i)` function and corresponding per-point +//! `weight(i)` values. Each point contributes a rectangular bin whose +//! half-width is half the distance to its nearest neighboring center. +//! +//! \tparam CenterFn Callable returning the location of the i-th discrete value +//! \tparam WeightFn Callable returning the weight of the i-th discrete value +//! \param[in] n Number of discrete values +//! \param[in] mu_0 Point at which to evaluate the PDF +//! \param[in] a Lower bound of the domain (default: -1) +//! \param[in] b Upper bound of the domain (default: 1) +//! \return Probability density at mu_0 +template +double get_pdf_discrete_impl(std::size_t n, double mu_0, double a, double b, + CenterFn center, WeightFn weight) +{ + if (n == 0 || mu_0 < a || mu_0 > b) + return 0.0; + + auto evaluate_bin = [&](std::size_t i) { + double x = center(i); + double left_span = (i == 0) ? 2.0 * (x - a) : x - center(i - 1); + double right_span = (i + 1 == n) ? 2.0 * (b - x) : center(i + 1) - x; + double delta = 0.5 * std::min(left_span, right_span); + if (delta <= 0.0) + return 0.0; + + double left = x - delta; + double right = x + delta; + bool in_bin = + (mu_0 >= left) && ((i + 1 == n) ? (mu_0 <= right) : (mu_0 < right)); + return in_bin ? weight(i) / (2.0 * delta) : 0.0; + }; + + // This is effectively a lower_bound over the sequence center(i), but the + // sequence is implicit rather than stored in a container, so the STL + // algorithms can not be used. + std::size_t low = 0; + std::size_t high = n; + while (low < high) { + std::size_t mid = low + (high - low) / 2; + if (center(mid) < mu_0) { + low = mid + 1; + } else { + high = mid; + } + } + + if (low < n) { + double pdf = evaluate_bin(low); + if (pdf > 0.0) + return pdf; + } + if (low > 0) + return evaluate_bin(low - 1); + return 0.0; +} + +//! Evaluate the PDF of a weighted discrete distribution at a given point. +//! +//! Given a set of discrete values mu[i] with weights w[i], this function +//! computes the probability density at mu_0 by treating each discrete value +//! as a rectangular bin. The bin half-width around each discrete value is +//! half the distance to its nearest neighbor. +//! +//! \tparam T1 Container type for discrete cosine values (must support +//! operator[], size()) +//! \tparam T2 Container type for weights (must support operator[]) +//! \param[in] mu Sorted array of discrete cosine values +//! \param[in] w Weights for each discrete value (need not be normalized) +//! \param[in] mu_0 Point at which to evaluate the PDF +//! \param[in] a Lower bound of the domain (default: -1) +//! \param[in] b Upper bound of the domain (default: 1) +//! \return Probability density at mu_0 +template +double get_pdf_discrete( + const T1 mu, const T2& w, double mu_0, double a = -1.0, double b = 1.0) +{ + // Returns the location of the discrete value for a given index + auto center = [&](std::size_t i) { return mu[i]; }; + auto weight = [&](std::size_t i) { return w[i]; }; + return get_pdf_discrete_impl(mu.size(), mu_0, a, b, center, weight); +} + +//! Evaluate the PDF of a discrete distribution with uniform weights +//! +//! \tparam T1 Container type for discrete cosine values +//! \param[in] mu Sorted array of discrete cosine values +//! \param[in] mu_0 Point at which to evaluate the PDF +//! \param[in] a Lower bound of the domain (default: -1) +//! \param[in] b Upper bound of the domain (default: 1) +//! \return Probability density at mu_0 +template +double get_pdf_discrete( + const T1 mu, double mu_0, double a = -1.0, double b = 1.0) +{ + auto center = [&](std::size_t i) { return mu[i]; }; + auto weight = [&](std::size_t i) { return 1.0 / mu.size(); }; + return get_pdf_discrete_impl(mu.size(), mu_0, a, b, center, weight); +} + +//! Evaluate the PDF of a uniformly weighted distribution on interpolated points +//! +//! \tparam T1 Container type for the lower tabulated cosine values +//! \tparam T2 Container type for the upper tabulated cosine values +//! \param[in] mu0 Sorted array of discrete cosine values at the lower grid +//! \param[in] mu1 Sorted array of discrete cosine values at the upper grid +//! \param[in] f Interpolation factor between mu0 and mu1 +//! \param[in] mu_0 Point at which to evaluate the PDF +//! \param[in] a Lower bound of the domain (default: -1) +//! \param[in] b Upper bound of the domain (default: 1) +//! \return Probability density at mu_0 +template +double get_pdf_discrete_interpolated(const T1 mu0, const T2 mu1, double f, + double mu_0, double a = -1.0, double b = 1.0) +{ + if (mu0.size() != mu1.size()) + return 0.0; + + // Returns interpolated discrete value for a given index + auto center = [&](std::size_t i) { return mu0[i] + f * (mu1[i] - mu0[i]); }; + auto weight = [&](std::size_t i) { return 1.0 / mu0.size(); }; + return get_pdf_discrete_impl(mu0.size(), mu_0, a, b, center, weight); +} + } // namespace openmc #endif // OPENMC_SECONDARY_THERMAL_H diff --git a/include/openmc/secondary_uncorrelated.h b/include/openmc/secondary_uncorrelated.h index 3afa3d9ce..f895ae77f 100644 --- a/include/openmc/secondary_uncorrelated.h +++ b/include/openmc/secondary_uncorrelated.h @@ -32,6 +32,15 @@ public: void sample( double E_in, double& E_out, double& mu, uint64_t* seed) const override; + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const override; + // Accessors AngleDistribution& angle() { return angle_; } diff --git a/include/openmc/thermal.h b/include/openmc/thermal.h index 86254b923..c06a2ee0d 100644 --- a/include/openmc/thermal.h +++ b/include/openmc/thermal.h @@ -51,7 +51,25 @@ public: //! \param[out] mu Outgoing scattering angle cosine //! \param[inout] seed Pseudorandom seed pointer void sample(const NuclideMicroXS& micro_xs, double E_in, double* E_out, - double* mu, uint64_t* seed); + double* mu, uint64_t* seed) const; + + //! Select the elastic or inelastic distribution to sample + //! \param[in] micro_xs Microscopic cross sections + //! \param[in] E Incident neutron energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Reference to the selected angle-energy distribution + AngleEnergy& sample_dist( + const NuclideMicroXS& micro_xs, double E, uint64_t* seed) const; + + //! Sample an outgoing energy and evaluate the angular PDF + //! \param[in] micro_xs Microscopic cross sections + //! \param[in] E_in Incoming energy in [eV] + //! \param[in] mu Scattering cosine with respect to current direction + //! \param[out] E_out Outgoing energy in [eV] + //! \param[inout] seed Pseudorandom seed pointer + //! \return Probability density for the scattering cosine + double sample_energy_and_pdf(const NuclideMicroXS& micro_xs, double E_in, + double mu, double& E_out, uint64_t* seed) const; private: struct Reaction { diff --git a/src/chain.cpp b/src/chain.cpp index 4214bc473..e4d0324d3 100644 --- a/src/chain.cpp +++ b/src/chain.cpp @@ -74,6 +74,13 @@ void DecayPhotonAngleEnergy::sample( mu = Uniform(-1., 1.).sample(seed).first; } +double DecayPhotonAngleEnergy::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + E_out = photon_energy_->sample(seed).first; + return 0.5; +} + //============================================================================== // Global variables //============================================================================== diff --git a/src/distribution_angle.cpp b/src/distribution_angle.cpp index 3433f269e..ecb5961f6 100644 --- a/src/distribution_angle.cpp +++ b/src/distribution_angle.cpp @@ -82,4 +82,19 @@ double AngleDistribution::sample(double E, uint64_t* seed) const return mu; } +double AngleDistribution::evaluate(double E, double mu) const +{ + // Find energy bin and calculate interpolation factor + int i; + double r; + get_energy_index(energy_, E, i, r); + + double pdf = 0.0; + if (r > 0.0) + pdf += r * distribution_[i + 1]->evaluate(mu); + if (r < 1.0) + pdf += (1.0 - r) * distribution_[i]->evaluate(mu); + return pdf; +} + } // namespace openmc diff --git a/src/distribution_multi.cpp b/src/distribution_multi.cpp index 857e1c30b..47785649b 100644 --- a/src/distribution_multi.cpp +++ b/src/distribution_multi.cpp @@ -1,6 +1,6 @@ #include "openmc/distribution_multi.h" -#include // for move +#include // for move, clamp #include // for sqrt, sin, cos, max #include "openmc/constants.h" @@ -44,6 +44,7 @@ UnitSphereDistribution::UnitSphereDistribution(pugi::xml_node node) fatal_error("Angular distribution reference direction must have " "three parameters specified."); u_ref_ = Direction(u_ref.data()); + u_ref_ /= u_ref_.norm(); } } @@ -65,6 +66,7 @@ PolarAzimuthal::PolarAzimuthal(pugi::xml_node node) fatal_error("Angular distribution reference v direction must have " "three parameters specified."); v_ref_ = Direction(v_ref.data()); + v_ref_ /= v_ref_.norm(); } w_ref_ = u_ref_.cross(v_ref_); if (check_for_node(node, "mu")) { @@ -116,6 +118,22 @@ std::pair PolarAzimuthal::sample_impl( weight}; } +double PolarAzimuthal::evaluate(Direction u) const +{ + double mu = std::clamp(u.dot(u_ref_), -1.0, 1.0); + double phi = 0.0; + double sin_theta_sq = std::max(0.0, 1.0 - mu * mu); + if (sin_theta_sq > 0.0) { + double sin_theta = std::sqrt(sin_theta_sq); + double cos_phi = u.dot(v_ref_) / sin_theta; + double sin_phi = u.dot(w_ref_) / sin_theta; + phi = std::atan2(sin_phi, cos_phi); + if (phi < 0.0) + phi += 2.0 * PI; + } + return mu_->evaluate(mu) * phi_->evaluate(phi); +} + //============================================================================== // Isotropic implementation //============================================================================== @@ -157,6 +175,11 @@ std::pair Isotropic::sample(uint64_t* seed) const } } +double Isotropic::evaluate(Direction u) const +{ + return 1.0 / (4.0 * PI); +} + //============================================================================== // Monodirectional implementation //============================================================================== diff --git a/src/reaction_product.cpp b/src/reaction_product.cpp index ee560d607..a1c937861 100644 --- a/src/reaction_product.cpp +++ b/src/reaction_product.cpp @@ -1,5 +1,6 @@ #include "openmc/reaction_product.h" +#include #include // for string #include @@ -106,9 +107,10 @@ ReactionProduct::ReactionProduct(const ChainNuclide::Product& product) make_unique(chain_nuc->photon_energy())); } -void ReactionProduct::sample( - double E_in, double& E_out, double& mu, uint64_t* seed) const +AngleEnergy& ReactionProduct::sample_dist(double E_in, uint64_t* seed) const { + assert(!distribution_.empty()); + auto n = applicability_.size(); if (n > 1) { double prob = 0.0; @@ -118,15 +120,24 @@ void ReactionProduct::sample( prob += applicability_[i](E_in); // If i-th distribution is sampled, sample energy from the distribution - if (c <= prob) { - distribution_[i]->sample(E_in, E_out, mu, seed); - break; - } + if (c <= prob) + return *distribution_[i]; } - } else { - // If only one distribution is present, go ahead and sample it - distribution_[0]->sample(E_in, E_out, mu, seed); } + + return *distribution_.back(); +} + +void ReactionProduct::sample( + double E_in, double& E_out, double& mu, uint64_t* seed) const +{ + sample_dist(E_in, seed).sample(E_in, E_out, mu, seed); +} + +double ReactionProduct::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + return sample_dist(E_in, seed).sample_energy_and_pdf(E_in, mu, E_out, seed); } } // namespace openmc diff --git a/src/secondary_correlated.cpp b/src/secondary_correlated.cpp index cc0ab8af1..32701791a 100644 --- a/src/secondary_correlated.cpp +++ b/src/secondary_correlated.cpp @@ -155,9 +155,8 @@ CorrelatedAngleEnergy::CorrelatedAngleEnergy(hid_t group) distribution_.push_back(std::move(d)); } // incoming energies } - -void CorrelatedAngleEnergy::sample( - double E_in, double& E_out, double& mu, uint64_t* seed) const +Distribution& CorrelatedAngleEnergy::sample_dist( + double E_in, double& E_out, uint64_t* seed) const { // Find energy bin and calculate interpolation factor int i; @@ -249,10 +248,22 @@ void CorrelatedAngleEnergy::sample( // Find correlated angular distribution for closest outgoing energy bin if (r1 - c_k < c_k1 - r1 || distribution_[l].interpolation == Interpolation::histogram) { - mu = distribution_[l].angle[k]->sample(seed).first; + return *distribution_[l].angle[k]; } else { - mu = distribution_[l].angle[k + 1]->sample(seed).first; + return *distribution_[l].angle[k + 1]; } } +void CorrelatedAngleEnergy::sample( + double E_in, double& E_out, double& mu, uint64_t* seed) const +{ + mu = sample_dist(E_in, E_out, seed).sample(seed).first; +} + +double CorrelatedAngleEnergy::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + return sample_dist(E_in, E_out, seed).evaluate(mu); +} + } // namespace openmc diff --git a/src/secondary_kalbach.cpp b/src/secondary_kalbach.cpp index 8470c8c18..018ce1c8a 100644 --- a/src/secondary_kalbach.cpp +++ b/src/secondary_kalbach.cpp @@ -114,8 +114,8 @@ KalbachMann::KalbachMann(hid_t group) } // incoming energies } -void KalbachMann::sample( - double E_in, double& E_out, double& mu, uint64_t* seed) const +void KalbachMann::sample_params( + double E_in, double& E_out, double& km_a, double& km_r, uint64_t* seed) const { // Find energy bin and calculate interpolation factor int i; @@ -170,7 +170,6 @@ void KalbachMann::sample( double E_l_k = distribution_[l].e_out[k]; double p_l_k = distribution_[l].p[k]; - double km_r, km_a; if (distribution_[l].interpolation == Interpolation::histogram) { // Histogram interpolation if (p_l_k > 0.0 && k >= n_discrete) { @@ -216,6 +215,13 @@ void KalbachMann::sample( E_out = E_1 + (E_out - E_i1_1) * (E_K - E_1) / (E_i1_K - E_i1_1); } } +} + +void KalbachMann::sample( + double E_in, double& E_out, double& mu, uint64_t* seed) const +{ + double km_r, km_a; + sample_params(E_in, E_out, km_a, km_r, seed); // Sampled correlated angle from Kalbach-Mann parameters if (prn(seed) > km_r) { @@ -226,5 +232,15 @@ void KalbachMann::sample( mu = std::log(r1 * std::exp(km_a) + (1.0 - r1) * std::exp(-km_a)) / km_a; } } +double KalbachMann::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + double km_r, km_a; + sample_params(E_in, E_out, km_a, km_r, seed); + + // https://docs.openmc.org/en/latest/methods/neutron_physics.html#equation-KM-pdf-angle + return km_a / (2 * std::sinh(km_a)) * + (std::cosh(km_a * mu) + km_r * std::sinh(km_a * mu)); +} } // namespace openmc diff --git a/src/secondary_nbody.cpp b/src/secondary_nbody.cpp index da0bb81c4..72f0b0b92 100644 --- a/src/secondary_nbody.cpp +++ b/src/secondary_nbody.cpp @@ -22,13 +22,8 @@ NBodyPhaseSpace::NBodyPhaseSpace(hid_t group) read_attribute(group, "q_value", Q_); } -void NBodyPhaseSpace::sample( - double E_in, double& E_out, double& mu, uint64_t* seed) const +double NBodyPhaseSpace::sample_energy(double E_in, uint64_t* seed) const { - // By definition, the distribution of the angle is isotropic for an N-body - // phase space distribution - mu = uniform_distribution(-1., 1., seed); - // Determine E_max parameter double Ap = mass_ratio_; double E_max = (Ap - 1.0) / Ap * (A_ / (A_ + 1.0) * E_in + Q_); @@ -59,12 +54,29 @@ void NBodyPhaseSpace::sample( std::log(r5) * std::pow(std::cos(PI / 2.0 * r6), 2); break; default: - throw std::runtime_error {"N-body phase space with >5 bodies."}; + fatal_error("N-body phase space with >5 bodies."); } // Now determine v and E_out double v = x / (x + y); - E_out = E_max * v; + return E_max * v; +} + +void NBodyPhaseSpace::sample( + double E_in, double& E_out, double& mu, uint64_t* seed) const +{ + // By definition, the distribution of the angle is isotropic for an N-body + // phase space distribution + mu = uniform_distribution(-1., 1., seed); + + E_out = sample_energy(E_in, seed); +} + +double NBodyPhaseSpace::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + E_out = sample_energy(E_in, seed); + return 0.5; } } // namespace openmc diff --git a/src/secondary_thermal.cpp b/src/secondary_thermal.cpp index 2ab7d8a63..b0f601809 100644 --- a/src/secondary_thermal.cpp +++ b/src/secondary_thermal.cpp @@ -4,6 +4,7 @@ #include "openmc/math_functions.h" #include "openmc/random_lcg.h" #include "openmc/search.h" +#include "openmc/vector.h" #include "openmc/tensor.h" @@ -16,16 +17,26 @@ namespace openmc { // CoherentElasticAE implementation //============================================================================== -CoherentElasticAE::CoherentElasticAE(const CoherentElasticXS& xs) : xs_ {xs} {} +CoherentElasticAE::CoherentElasticAE(const CoherentElasticXS& xs) : xs_ {xs} +{ + const auto& bragg = xs_.bragg_edges(); + auto n = bragg.size(); + bragg_edges_ = tensor::Tensor(bragg.data(), n); + + const auto& factors = xs_.factors(); + factors_diff_ = tensor::zeros({n}); + factors_diff_.slice(0) = factors[0]; + for (int i = 1; i < n; ++i) { + factors_diff_.slice(i) = factors[i] - factors[i - 1]; + } +} void CoherentElasticAE::sample( double E_in, double& E_out, double& mu, uint64_t* seed) const { // Energy doesn't change in elastic scattering (ENDF-102, Eq. 7-1) E_out = E_in; - const auto& energies {xs_.bragg_edges()}; - assert(E_in >= energies.front()); const int i = lower_bound_index(energies.begin(), energies.end(), E_in); @@ -42,6 +53,25 @@ void CoherentElasticAE::sample( mu = 1.0 - 2.0 * energies[k] / E_in; } +double CoherentElasticAE::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + // Energy doesn't change in elastic scattering (ENDF-102, Eq. 7-1) + E_out = E_in; + const auto& factors = xs_.factors(); + + if (E_in < bragg_edges_.front()) + return 0.0; + + const int i = + lower_bound_index(bragg_edges_.begin(), bragg_edges_.end(), E_in); + double E = 0.5 * (1 - mu) * E_in; + double C = 0.5 * E_in / factors[i]; + + return C * get_pdf_discrete(bragg_edges_.slice(tensor::range(i + 1)), + factors_diff_.slice(tensor::range(i + 1)), E, 0.0, E_in); +} + //============================================================================== // IncoherentElasticAE implementation //============================================================================== @@ -54,12 +84,21 @@ IncoherentElasticAE::IncoherentElasticAE(hid_t group) void IncoherentElasticAE::sample( double E_in, double& E_out, double& mu, uint64_t* seed) const { + E_out = E_in; + // Sample angle by inverting the distribution in ENDF-102, Eq. 7.4 double c = 2 * E_in * debye_waller_; mu = std::log(1.0 + prn(seed) * (std::exp(2.0 * c) - 1)) / c - 1.0; - - // Energy doesn't change in elastic scattering (ENDF-102, Eq. 7.4) +} +double IncoherentElasticAE::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ E_out = E_in; + + // Sample angle by inverting the distribution in ENDF-102, Eq. 7.4 + double c = 2 * E_in * debye_waller_; + double A = c / (1 - std::exp(-2.0 * c)); // normalization factor + return A * std::exp(-c * (1 - mu)); } //============================================================================== @@ -116,6 +155,20 @@ void IncoherentElasticAEDiscrete::sample( E_out = E_in; } +double IncoherentElasticAEDiscrete::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + // Get index and interpolation factor for elastic grid + int i; + double f; + get_energy_index(energy_, E_in, i, f); + // Energy doesn't change in elastic scattering + E_out = E_in; + + return get_pdf_discrete_interpolated( + mu_out_.slice(i, tensor::all), mu_out_.slice(i + 1, tensor::all), f, mu); +} + //============================================================================== // IncoherentInelasticAEDiscrete implementation //============================================================================== @@ -129,8 +182,8 @@ IncoherentInelasticAEDiscrete::IncoherentInelasticAEDiscrete( read_dataset(group, "skewed", skewed_); } -void IncoherentInelasticAEDiscrete::sample( - double E_in, double& E_out, double& mu, uint64_t* seed) const +void IncoherentInelasticAEDiscrete::sample_params( + double E_in, double& E_out, int& j, uint64_t* seed) const { // Get index and interpolation factor for inelastic grid int i; @@ -144,7 +197,6 @@ void IncoherentInelasticAEDiscrete::sample( // for the second and second to last bins, relative to a normal bin // probability of 1). Otherwise, each bin is equally probable. - int j; int n = energy_out_.shape(1); if (!skewed_) { // All bins equally likely @@ -176,6 +228,18 @@ void IncoherentInelasticAEDiscrete::sample( // Outgoing energy E_out = (1 - f) * E_ij + f * E_i1j; +} + +void IncoherentInelasticAEDiscrete::sample( + double E_in, double& E_out, double& mu, uint64_t* seed) const +{ + // Get index and interpolation factor for inelastic grid + int i; + double f; + get_energy_index(energy_, E_in, i, f); + + int j; + sample_params(E_in, E_out, j, seed); // Sample outgoing cosine bin int m = mu_out_.shape(2); @@ -189,6 +253,20 @@ void IncoherentInelasticAEDiscrete::sample( mu = (1 - f) * mu_ijk + f * mu_i1jk; } +double IncoherentInelasticAEDiscrete::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + // Get index and interpolation factor for inelastic grid + int i; + double f; + get_energy_index(energy_, E_in, i, f); + int j; + sample_params(E_in, E_out, j, seed); + + return get_pdf_discrete_interpolated(mu_out_.slice(i, j, tensor::all), + mu_out_.slice(i + 1, j, tensor::all), f, mu); +} + //============================================================================== // IncoherentInelasticAE implementation //============================================================================== @@ -231,24 +309,23 @@ IncoherentInelasticAE::IncoherentInelasticAE(hid_t group) } } -void IncoherentInelasticAE::sample( - double E_in, double& E_out, double& mu, uint64_t* seed) const +void IncoherentInelasticAE::sample_params( + double E_in, double& E_out, double& f, int& l, int& j, uint64_t* seed) const { // Get index and interpolation factor for inelastic grid int i; - double f; - get_energy_index(energy_, E_in, i, f); + double f0; + get_energy_index(energy_, E_in, i, f0); // Pick closer energy based on interpolation factor - int l = f > 0.5 ? i + 1 : i; + l = f0 > 0.5 ? i + 1 : i; // Determine outgoing energy bin // (First reset n_energy_out to the right value) - auto n = distribution_[l].n_e_out; + int n = distribution_[l].n_e_out; double r1 = prn(seed); double c_j = distribution_[l].e_out_cdf[0]; double c_j1; - std::size_t j; for (j = 0; j < n - 1; ++j) { c_j1 = distribution_[l].e_out_cdf[j + 1]; if (r1 < c_j1) @@ -286,6 +363,15 @@ void IncoherentInelasticAE::sample( E_out += E_in - E_l; } + f = (r1 - c_j) / (c_j1 - c_j); +} +void IncoherentInelasticAE::sample( + double E_in, double& E_out, double& mu, uint64_t* seed) const +{ + double f; + int l, j; + sample_params(E_in, E_out, f, l, j, seed); + // Sample outgoing cosine bin int n_mu = distribution_[l].mu.shape(1); std::size_t k = prn(seed) * n_mu; @@ -294,7 +380,6 @@ void IncoherentInelasticAE::sample( // a bin of width 0.5*min(mu[k] - mu[k-1], mu[k+1] - mu[k]) centered on the // discrete mu value itself. const auto& mu_l = distribution_[l].mu; - f = (r1 - c_j) / (c_j1 - c_j); // Interpolate kth mu value between distributions at energies j and j+1 mu = mu_l(j, k) + f * (mu_l(j + 1, k) - mu_l(j, k)); @@ -318,6 +403,19 @@ void IncoherentInelasticAE::sample( mu += std::min(mu - mu_left, mu_right - mu) * (prn(seed) - 0.5); } +double IncoherentInelasticAE::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + double f; + int l, j; + sample_params(E_in, E_out, f, l, j, seed); + + const auto& mu_l = distribution_[l].mu; + + return get_pdf_discrete_interpolated( + mu_l.slice(j, tensor::all), mu_l.slice(j + 1, tensor::all), f, mu); +} + //============================================================================== // MixedElasticAE implementation //============================================================================== @@ -340,18 +438,30 @@ MixedElasticAE::MixedElasticAE( close_group(incoherent_group); } -void MixedElasticAE::sample( - double E_in, double& E_out, double& mu, uint64_t* seed) const +const AngleEnergy& MixedElasticAE::sample_dist( + double E_in, uint64_t* seed) const { // Evaluate coherent and incoherent elastic cross sections double xs_coh = coherent_xs_(E_in); double xs_incoh = incoherent_xs_(E_in); if (prn(seed) * (xs_coh + xs_incoh) < xs_coh) { - coherent_dist_.sample(E_in, E_out, mu, seed); + return coherent_dist_; } else { - incoherent_dist_->sample(E_in, E_out, mu, seed); + return *incoherent_dist_; } } +void MixedElasticAE::sample( + double E_in, double& E_out, double& mu, uint64_t* seed) const +{ + sample_dist(E_in, seed).sample(E_in, E_out, mu, seed); +} + +double MixedElasticAE::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + return sample_dist(E_in, seed).sample_energy_and_pdf(E_in, mu, E_out, seed); +} + } // namespace openmc diff --git a/src/secondary_uncorrelated.cpp b/src/secondary_uncorrelated.cpp index 5cbb76fb9..ec2af7102 100644 --- a/src/secondary_uncorrelated.cpp +++ b/src/secondary_uncorrelated.cpp @@ -65,4 +65,22 @@ void UncorrelatedAngleEnergy::sample( E_out = energy_->sample(E_in, seed); } +double UncorrelatedAngleEnergy::sample_energy_and_pdf( + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + // Sample outgoing energy + if (energy_ != nullptr) { + E_out = energy_->sample(E_in, seed); + } else { + E_out = E_in; + } + + if (!angle_.empty()) { + return angle_.evaluate(E_in, mu); + } else { + // no angle distribution given => assume isotropic for all energies + return 0.5; + } +} + } // namespace openmc diff --git a/src/thermal.cpp b/src/thermal.cpp index 6ed59f686..edfbddf23 100644 --- a/src/thermal.cpp +++ b/src/thermal.cpp @@ -291,16 +291,21 @@ void ThermalData::calculate_xs( *inelastic = (*inelastic_.xs)(E); } -void ThermalData::sample(const NuclideMicroXS& micro_xs, double E, - double* E_out, double* mu, uint64_t* seed) +AngleEnergy& ThermalData::sample_dist( + const NuclideMicroXS& micro_xs, double E, uint64_t* seed) const { // Determine whether inelastic or elastic scattering will occur if (prn(seed) < micro_xs.thermal_elastic / micro_xs.thermal) { - elastic_.distribution->sample(E, *E_out, *mu, seed); + return *elastic_.distribution; } else { - inelastic_.distribution->sample(E, *E_out, *mu, seed); + return *inelastic_.distribution; } +} +void ThermalData::sample(const NuclideMicroXS& micro_xs, double E, + double* E_out, double* mu, uint64_t* seed) const +{ + sample_dist(micro_xs, E, seed).sample(E, *E_out, *mu, seed); // Because of floating-point roundoff, it may be possible for mu to be // outside of the range [-1,1). In these cases, we just set mu to exactly // -1 or 1 @@ -308,6 +313,13 @@ void ThermalData::sample(const NuclideMicroXS& micro_xs, double E, *mu = std::copysign(1.0, *mu); } +double ThermalData::sample_energy_and_pdf(const NuclideMicroXS& micro_xs, + double E_in, double mu, double& E_out, uint64_t* seed) const +{ + return sample_dist(micro_xs, E_in, seed) + .sample_energy_and_pdf(E_in, mu, E_out, seed); +} + void free_memory_thermal() { data::thermal_scatt.clear(); From 3ce6cbfddae13c522e31ca56711b772a7dc769a1 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 17 Mar 2026 16:10:18 -0500 Subject: [PATCH 297/373] Add `fusion_neutron_spectrum` to openmc.stats module (#3862) --- docs/source/pythonapi/stats.rst | 1 + openmc/stats/univariate.py | 136 +++++++++++++++++++++++++++++++- tests/unit_tests/test_stats.py | 83 +++++++++++++++++++ 3 files changed, 218 insertions(+), 2 deletions(-) diff --git a/docs/source/pythonapi/stats.rst b/docs/source/pythonapi/stats.rst index e0ae74e39..203d4fea4 100644 --- a/docs/source/pythonapi/stats.rst +++ b/docs/source/pythonapi/stats.rst @@ -29,6 +29,7 @@ Univariate Probability Distributions :template: myfunction.rst openmc.stats.delta_function + openmc.stats.fusion_neutron_spectrum openmc.stats.muir Angular Distributions diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index a70737a34..1cf9a1ad5 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -2,8 +2,7 @@ from __future__ import annotations from abc import ABC, abstractmethod from collections import defaultdict from collections.abc import Iterable, Sequence -from copy import deepcopy -from math import sqrt, pi, exp +from math import sqrt, pi, exp, log from numbers import Real from warnings import warn @@ -14,6 +13,7 @@ from scipy.special import exprel, hyp1f1, lambertw import scipy import openmc.checkvalue as cv +from openmc.data import atomic_mass, NEUTRON_MASS from .._xml import get_elem_list, get_text from ..mixin import EqualityMixin @@ -1277,6 +1277,138 @@ def Muir(*args, **kwargs): return muir(*args, **kwargs) +def fusion_neutron_spectrum( + ion_temp: float, + reactants: str = 'DD', + bias: Univariate | None = None +) -> Normal: + r"""Return a Gaussian energy distribution for fusion neutron emission. + + Computes the mean energy and spectral width of the neutron energy spectrum + from thermonuclear fusion reactions in a plasma with Maxwellian ion velocity + distributions. The mean neutron energy is calculated as + + .. math:: + + \langle E_n \rangle = E_0 + \Delta E_\text{th} + + where :math:`E_0` is the neutron energy at zero ion temperature and + :math:`\Delta E_\text{th}` is the thermal peak shift due to the motion of + the reacting ions. The spectral width is characterized by the FWHM: + + .. math:: + + W_{1/2} = \omega_0 (1 + \delta_\omega) \sqrt{T_i} + + where :math:`\omega_0` is the width at the :math:`T_i \to 0` limit and + :math:`\delta_\omega` is a temperature-dependent correction term. Both + :math:`\Delta E_\text{th}` and :math:`\delta_\omega` are evaluated using + interpolation formulas from `Ballabio et al. + `_: Table III for :math:`0 < + T_i \le 40` keV and Table IV for :math:`40 < T_i < 100` keV. The returned + distribution is a normal (Gaussian) approximation to the spectrum. + + .. versionadded:: 0.15.4 + + Parameters + ---------- + ion_temp : float + Ion temperature of the plasma in [eV]. + reactants : {'DD', 'DT'} + Fusion reactants. 'DD' corresponds to the D(d,n)\ :sup:`3`\ He reaction + and 'DT' to the T(d,n)\ :math:`\alpha` reaction. + bias : openmc.stats.Univariate, optional + Distribution for biased sampling. + + Returns + ------- + openmc.stats.Normal + Normal distribution with mean and standard deviation corresponding to + the first and second moments of the fusion neutron energy spectrum. Both + the mean and standard deviation are in [eV]. + + """ + if ion_temp < 0.0 or ion_temp > 100e3: + raise ValueError("Ion temperature must be between 0 and 100 keV.") + + # Formulas from doi:10.1088/0029-5515/38/11/310 + mn = NEUTRON_MASS + md = atomic_mass('H2') + ev_per_c2 = 931.49410372*1e6 + if reactants == 'DD': + mhe3 = atomic_mass('He3') + Q = (md + md - mhe3 - mn)*ev_per_c2 + E_n = mhe3/(mhe3 + mn)*Q + w0 = 82.542 + + # Low-T constants for peak shift (Table III) + a1 = 4.69515 + a2 = -0.040729 + a3 = 0.47 + a4 = 0.81844 + + # Low-T constants for width correction (Table III) + b1 = 1.7013e-3 + b2 = 0.16888 + b3 = 0.49 + b4 = 7.9460e-4 + + # High-T constants for peak shift (Table IV) + a5 = 18.225 + a6 = 2.1525 + + # High-T constants for width correction (Table IV) + b5 = 8.4619e-3 + b6 = 8.3241e-4 + + elif reactants == 'DT': + mt = atomic_mass('H3') + ma = atomic_mass('He4') + Q = (md + mt - ma - mn)*ev_per_c2 + E_n = ma/(ma + mn)*Q + w0 = 177.259 + + # Low-T constants for peak shift (Table III) + a1 = 5.30509 + a2 = 2.4736e-3 + a3 = 1.84 + a4 = 1.3818 + + # Low-T constants for width correction (Table III) + b1 = 5.1068e-4 + b2 = 7.6223e-3 + b3 = 1.78 + b4 = 8.7691e-5 + + # High-T constants for peak shift (Table IV) + a5 = 37.771 + a6 = 0.92181 + + # High-T constants for width correction (Table IV) + b5 = 2.0199e-3 + b6 = 5.9501e-5 + else: + raise ValueError("Invalid reactants specified. Must be 'DD' or 'DT'.") + + # Ion temperature in keV + T = ion_temp * 1e-3 + + if T <= 40.0: + # Low-temperature interpolation (Table III, 0 < T_i <= 40 keV) + Delta_E = a1/(1 + a2*T**a3)*T**(2/3) + a4*T + delta_w = b1/(1 + b2*T**b3)*T**(2/3) + b4*T + else: + # High-temperature interpolation (Table IV, 40 < T_i < 100 keV) + Delta_E = a5 + a6*T + delta_w = b5 + b6*T + + # Calculate FWHM + fwhm = (w0*(1 + delta_w) * sqrt(T))*1e3 + + sigma = fwhm / (2*sqrt(2*log(2))) + return Normal(E_n + Delta_E * 1e3, sigma, bias=bias) + + class Tabular(Univariate): """Piecewise continuous probability distribution. diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index 669d5b74c..ca961c8b0 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -930,3 +930,86 @@ def test_reference_vwu_normalization(): # reference_v should be unit length assert np.isclose(np.linalg.norm(reference_v), 1.0, atol=1e-12) + + +def test_fusion_spectrum_dd(): + d = openmc.stats.fusion_neutron_spectrum(10e3, 'DD') + assert isinstance(d, openmc.stats.Normal) + + # E_0 for D(d,n)3He is ~2.45 MeV; thermal shift at 10 keV should be + # several tens of keV, so mean should be noticeably above E_0 + assert d.mean_value > 2.45e6 + assert d.mean_value < 2.6e6 + + # Standard deviation should be positive and on order of ~50-100 keV + assert d.std_dev > 30e3 + assert d.std_dev < 200e3 + + +def test_fusion_spectrum_dt(): + d = openmc.stats.fusion_neutron_spectrum(10e3, 'DT') + assert isinstance(d, openmc.stats.Normal) + + # E_0 for T(d,n)alpha is ~14.02 MeV; with thermal shift mean should be + # above E_0 by several tens of keV + assert d.mean_value > 14.02e6 + assert d.mean_value < 14.2e6 + + # Standard deviation should be on order of ~200-400 keV + assert d.std_dev > 100e3 + assert d.std_dev < 500e3 + + +def test_fusion_spectrum_temp_continuity(): + # Verify the low-T and high-T formulas produce nearly identical results + # at the 40 keV switchover point + d_lo = openmc.stats.fusion_neutron_spectrum(39.99e3, 'DT') + d_hi = openmc.stats.fusion_neutron_spectrum(40.01e3, 'DT') + + assert d_lo.mean_value == pytest.approx(d_hi.mean_value, rel=1e-3) + assert d_lo.std_dev == pytest.approx(d_hi.std_dev, rel=1e-3) + + # Same check for DD + d_lo = openmc.stats.fusion_neutron_spectrum(39.99e3, 'DD') + d_hi = openmc.stats.fusion_neutron_spectrum(40.01e3, 'DD') + + assert d_lo.mean_value == pytest.approx(d_hi.mean_value, rel=1e-3) + assert d_lo.std_dev == pytest.approx(d_hi.std_dev, rel=1e-3) + + +def test_fusion_spectrum_high_temp(): + # At T_i = 80 keV (high-T regime), ensure the function still produces + # reasonable results using Table IV formulas + for reactants in ('DD', 'DT'): + d = openmc.stats.fusion_neutron_spectrum(80e3, reactants) + assert isinstance(d, openmc.stats.Normal) + assert d.mean_value > 0 + assert d.std_dev > 0 + + # DT mean at 80 keV should be higher than at 10 keV + d_10 = openmc.stats.fusion_neutron_spectrum(10e3, 'DT') + d_80 = openmc.stats.fusion_neutron_spectrum(80e3, 'DT') + assert d_80.mean_value > d_10.mean_value + assert d_80.std_dev > d_10.std_dev + + +def test_fusion_spectrum_zero_temp(): + # At very low temperature, mean should approach E_0 and width should + # approach zero + d = openmc.stats.fusion_neutron_spectrum(1.0, 'DT') + assert d.mean_value == pytest.approx(14.049e6, rel=1e-3) + assert d.std_dev < 5e3 # width approaches zero at low temperature + + +def test_fusion_spectrum_invalid(): + # Invalid reactant string should raise an error + with pytest.raises(ValueError): + openmc.stats.fusion_neutron_spectrum(10e3, '🐔🧇') + + # Negative temperature should raise an error + with pytest.raises(ValueError): + openmc.stats.fusion_neutron_spectrum(-10e3, 'DT') + + # Temperature above 100 keV should raise an error + with pytest.raises(ValueError): + openmc.stats.fusion_neutron_spectrum(101e3, 'DT') From 6cd39073b3523768748138f90be9e31d19cfdb52 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Mon, 23 Mar 2026 17:16:59 +0200 Subject: [PATCH 298/373] Fix surface tally when crossing lattice (#3895) --- include/openmc/lattice.h | 14 ++++ include/openmc/tallies/tally_scoring.h | 4 +- src/lattice.cpp | 105 +++++++++++++++++++++++++ src/particle.cpp | 34 ++++++-- src/tallies/tally_scoring.cpp | 10 +-- 5 files changed, 153 insertions(+), 14 deletions(-) diff --git a/include/openmc/lattice.h b/include/openmc/lattice.h index f87d28b21..ca40bbc2a 100644 --- a/include/openmc/lattice.h +++ b/include/openmc/lattice.h @@ -113,6 +113,14 @@ public: virtual Position get_local_position( Position r, const array& i_xyz) const = 0; + //! \brief get the normal of the lattice surface crossing + //! \param[in] i_xyz The indices for the lattice translation. + //! \param[out] is_valid is the lattice translation correspond to a valid + //! surface. \return The surface normal corresponding to the lattice + //! translation. + virtual Direction get_normal( + const array& i_xyz, bool& is_valid) const = 0; + //! \brief Check flattened lattice index. //! \param indx The index for a lattice tile. //! \return true if the given index fit within the lattice bounds. False @@ -223,6 +231,9 @@ public: Position get_local_position( Position r, const array& i_xyz) const override; + Direction get_normal( + const array& i_xyz, bool& is_valid) const override; + int32_t& offset(int map, const array& i_xyz) override; int32_t offset(int map, int indx) const override; @@ -268,6 +279,9 @@ public: Position get_local_position( Position r, const array& i_xyz) const override; + Direction get_normal( + const array& i_xyz, bool& is_valid) const override; + bool is_valid_index(int indx) const override; int32_t& offset(int map, const array& i_xyz) override; diff --git a/include/openmc/tallies/tally_scoring.h b/include/openmc/tallies/tally_scoring.h index 29b3ec6e5..d1aed2831 100644 --- a/include/openmc/tallies/tally_scoring.h +++ b/include/openmc/tallies/tally_scoring.h @@ -111,9 +111,9 @@ void score_meshsurface_tally(Particle& p, const vector& tallies); // //! \param p The particle being tracked //! \param tallies A vector of the indices of the tallies to score to -//! \param surf The surface being crossed +//! \param normal The normal of the surface being crossed void score_surface_tally( - Particle& p, const vector& tallies, const Surface& surf); + Particle& p, const vector& tallies, const Direction& normal); //! Score the pulse-height tally //! This is triggered at the end of every particle history diff --git a/src/lattice.cpp b/src/lattice.cpp index 92d451f61..e799a340e 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -340,6 +340,26 @@ Position RectLattice::get_local_position( //============================================================================== +Direction RectLattice::get_normal( + const array& i_xyz, bool& is_valid) const +{ + is_valid = false; + Direction dir = {0.0, 0.0, 0.0}; + if ((std::abs(i_xyz[0]) == 1) && (i_xyz[1] == 0) && (i_xyz[2] == 0)) { + is_valid = true; + dir[0] = std::copysign(1.0, i_xyz[0]); + } else if ((i_xyz[0] == 0) && (std::abs(i_xyz[1]) == 1) && (i_xyz[2] == 0)) { + is_valid = true; + dir[1] = std::copysign(1.0, i_xyz[1]); + } else if ((i_xyz[0] == 0) && (i_xyz[1] == 0) && (std::abs(i_xyz[2]) == 1)) { + is_valid = true; + dir[2] = std::copysign(1.0, i_xyz[2]); + } + return dir; +} + +//============================================================================== + int32_t& RectLattice::offset(int map, const array& i_xyz) { return offsets_[n_cells_[0] * n_cells_[1] * n_cells_[2] * map + @@ -986,6 +1006,91 @@ Position HexLattice::get_local_position( //============================================================================== +Direction HexLattice::get_normal( + const array& i_xyz, bool& is_valid) const +{ + // Short description of the direction vectors used here. The beta, gamma, and + // delta vectors point towards the flat sides of each hexagonal tile. + // Y - orientation: + // basis0 = (1, 0) + // basis1 = (-1/sqrt(3), 1) = +120 degrees from basis0 + // beta = (sqrt(3)/2, 1/2) = +30 degrees from basis0 + // gamma = (sqrt(3)/2, -1/2) = -60 degrees from beta + // delta = (0, 1) = +60 degrees from beta + // X - orientation: + // basis0 = (1/sqrt(3), -1) + // basis1 = (0, 1) = +120 degrees from basis0 + // beta = (1, 0) = +30 degrees from basis0 + // gamma = (1/2, -sqrt(3)/2) = -60 degrees from beta + // delta = (1/2, sqrt(3)/2) = +60 degrees from beta + + is_valid = false; + Direction dir = {0.0, 0.0, 0.0}; + if ((i_xyz[0] == 0) && (i_xyz[1] == 0) && (std::abs(i_xyz[2]) == 1)) { + is_valid = true; + dir[2] = std::copysign(1.0, i_xyz[2]); + } else if ((i_xyz[2] == 0) && + std::max({std::abs(i_xyz[0]), std::abs(i_xyz[1]), + std::abs(i_xyz[0] + i_xyz[1])}) == 1) { + is_valid = true; + // beta direction + if ((i_xyz[0] == 1) && (i_xyz[1] == 0)) { + if (orientation_ == Orientation::y) { + dir[0] = 0.5 * std::sqrt(3.0); + dir[1] = 0.5; + } else { + dir[0] = 1.0; + dir[1] = 0.0; + } + } else if ((i_xyz[0] == -1) && (i_xyz[1] == 0)) { + if (orientation_ == Orientation::y) { + dir[0] = -0.5 * std::sqrt(3.0); + dir[1] = -0.5; + } else { + dir[0] = -1.0; + dir[1] = 0.0; + } + // gamma direction + } else if ((i_xyz[0] == 1) && (i_xyz[1] == -1)) { + if (orientation_ == Orientation::y) { + dir[0] = 0.5 * std::sqrt(3.0); + dir[1] = -0.5; + } else { + dir[0] = 0.5; + dir[1] = -0.5 * std::sqrt(3.0); + } + } else if ((i_xyz[0] == -1) && (i_xyz[1] == 1)) { + if (orientation_ == Orientation::y) { + dir[0] = -0.5 * std::sqrt(3.0); + dir[1] = 0.5; + } else { + dir[0] = -0.5; + dir[1] = 0.5 * std::sqrt(3.0); + } + // delta direction + } else if ((i_xyz[0] == 0) && (i_xyz[1] == 1)) { + if (orientation_ == Orientation::y) { + dir[0] = 0.0; + dir[1] = 1.0; + } else { + dir[0] = 0.5; + dir[1] = 0.5 * std::sqrt(3.0); + } + } else if ((i_xyz[0] == 0) && (i_xyz[1] == -1)) { + if (orientation_ == Orientation::y) { + dir[0] = 0.0; + dir[1] = -1.0; + } else { + dir[0] = -0.5; + dir[1] = -0.5 * std::sqrt(3.0); + } + } + } + return dir; +} + +//============================================================================== + bool HexLattice::is_valid_index(int indx) const { int nx {2 * n_rings_ - 1}; diff --git a/src/particle.cpp b/src/particle.cpp index 0a0635598..11747e0cc 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -14,6 +14,7 @@ #include "openmc/error.h" #include "openmc/geometry.h" #include "openmc/hdf5_interface.h" +#include "openmc/lattice.h" #include "openmc/material.h" #include "openmc/message_passing.h" #include "openmc/mgxs_interface.h" @@ -302,8 +303,6 @@ void Particle::event_cross_surface() surface() = boundary().surface(); n_coord() = boundary().coord_level(); - const auto& surf {*model::surfaces[surface_index()].get()}; - if (boundary().lattice_translation()[0] != 0 || boundary().lattice_translation()[1] != 0 || boundary().lattice_translation()[2] != 0) { @@ -312,7 +311,23 @@ void Particle::event_cross_surface() bool verbose = settings::verbosity >= 10 || trace(); cross_lattice(*this, boundary(), verbose); event() = TallyEvent::LATTICE; + + // Score cell to cell partial currents + if (!model::active_surface_tallies.empty()) { + auto& lat {*model::lattices[lowest_coord().lattice()]}; + bool is_valid; + Direction normal = + lat.get_normal(boundary().lattice_translation(), is_valid); + if (is_valid) { + normal /= normal.norm(); + score_surface_tally(*this, model::active_surface_tallies, normal); + } + } + } else { + + const auto& surf {*model::surfaces[surface_index()].get()}; + // Particle crosses surface // If BC, add particle to surface source before crossing surface if (surf.surf_source_ && surf.bc_) { @@ -327,10 +342,13 @@ void Particle::event_cross_surface() apply_weight_windows(*this); } event() = TallyEvent::SURFACE; - } - // Score cell to cell partial currents - if (!model::active_surface_tallies.empty()) { - score_surface_tally(*this, model::active_surface_tallies, surf); + + // Score cell to cell partial currents + if (!model::active_surface_tallies.empty()) { + Direction normal = surf.normal(r()); + normal /= normal.norm(); + score_surface_tally(*this, model::active_surface_tallies, normal); + } } } @@ -681,7 +699,9 @@ void Particle::cross_reflective_bc(const Surface& surf, Direction new_u) // with a mesh boundary if (!model::active_surface_tallies.empty()) { - score_surface_tally(*this, model::active_surface_tallies, surf); + Direction normal = surf.normal(r()); + normal /= normal.norm(); + score_surface_tally(*this, model::active_surface_tallies, normal); } if (!model::active_meshsurf_tallies.empty()) { diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 4210b034a..d5af99382 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -2656,19 +2656,19 @@ void score_meshsurface_tally(Particle& p, const vector& tallies) } void score_surface_tally( - Particle& p, const vector& tallies, const Surface& surf) + Particle& p, const vector& tallies, const Direction& normal) { double wgt = p.wgt_last(); + double mu = std::clamp(p.u().dot(normal), -1.0, 1.0); + // Sign for net current: +1 if crossing outward (in direction of normal), // -1 if crossing inward - double current_sign = (p.surface() > 0) ? 1.0 : -1.0; + double current_sign = std::copysign(1.0, mu); // Determine absolute cosine of angle between particle direction and surface // normal, needed for the surface-crossing flux estimator. - auto n = surf.normal(p.r()); - n /= n.norm(); - double abs_mu = std::min(std::abs(p.u().dot(n)), 1.0); + double abs_mu = std::abs(mu); if (abs_mu < settings::surface_grazing_cutoff) abs_mu = settings::surface_grazing_ratio * settings::surface_grazing_cutoff; From 8223099ed95ead5ab0efa97d4114e819524821f9 Mon Sep 17 00:00:00 2001 From: April Novak Date: Thu, 26 Mar 2026 18:35:12 +0100 Subject: [PATCH 299/373] All reduce to print correct number of surface source particles (#3901) --- src/state_point.cpp | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/src/state_point.cpp b/src/state_point.cpp index c0d8ab5b2..da1c141a2 100644 --- a/src/state_point.cpp +++ b/src/state_point.cpp @@ -592,8 +592,16 @@ void write_source_point(std::string filename, span source_bank, const vector& bank_index, bool use_mcpl) { std::string ext = use_mcpl ? "mcpl" : "h5"; + + int total_surf_particles = source_bank.size(); +#ifdef OPENMC_MPI + int num_particles = source_bank.size(); + MPI_Allreduce( + &num_particles, &total_surf_particles, 1, MPI_INT, MPI_SUM, mpi::intracomm); +#endif + write_message("Creating source file {}.{} with {} particles ...", filename, - ext, source_bank.size(), 5); + ext, total_surf_particles, 5); // Dispatch to appropriate function based on file type if (use_mcpl) { From 97d9a839c281e81785837000f3f021b4cfa4adbb Mon Sep 17 00:00:00 2001 From: "Md. Ariful Islam" <49443884+AI-Pranto@users.noreply.github.com> Date: Thu, 2 Apr 2026 12:30:09 -0400 Subject: [PATCH 300/373] Fix MPI depletion hang (#3910) --- openmc/deplete/abc.py | 4 ++-- openmc/deplete/stepresult.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index 056f7c273..7736b8c13 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -201,7 +201,7 @@ class TransportOperator(ABC): Returns ------- volume : dict of str to float - Volumes corresponding to materials in burn_list + Volumes corresponding to materials in full_burn_list nuc_list : list of str A list of all nuclide names. Used for sorting the simulation. burn_list : list of int @@ -210,7 +210,7 @@ class TransportOperator(ABC): full_burn_list : list of int All burnable materials in the geometry. name_list : list of str - Material names corresponding to materials in burn_list + Material names corresponding to materials in full_burn_list """ def finalize(self): diff --git a/openmc/deplete/stepresult.py b/openmc/deplete/stepresult.py index cd21df07b..6da7f7adc 100644 --- a/openmc/deplete/stepresult.py +++ b/openmc/deplete/stepresult.py @@ -154,14 +154,14 @@ class StepResult: full_burn_list : list of str List of all burnable material IDs name_list : list of str, optional - Material names corresponding to materials in burn_list + Material names corresponding to materials in full_burn_list """ self.volume = copy.deepcopy(volume) self.index_nuc = {nuc: i for i, nuc in enumerate(nuc_list)} self.index_mat = {mat: i for i, mat in enumerate(burn_list)} self.mat_to_hdf5_ind = {mat: i for i, mat in enumerate(full_burn_list)} - self.mat_to_name = dict(zip(burn_list, name_list)) if name_list is not None else {} + self.mat_to_name = dict(zip(full_burn_list, name_list)) if name_list is not None else {} # Create storage array self.data = np.zeros((self.n_mat, self.n_nuc)) From d9b30bbbd51ace80d6a5babf96c056106ae69e82 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 2 Apr 2026 19:59:02 +0300 Subject: [PATCH 301/373] Approximate multigroup velocity (#3766) Co-authored-by: Adam Nelson <1037107+nelsonag@users.noreply.github.com> Co-authored-by: Paul Romano --- docs/source/io_formats/mgxs_library.rst | 4 ++ docs/source/methods/cross_sections.rst | 42 ++++++++++++++ include/openmc/mgxs_interface.h | 2 + include/openmc/particle.h | 2 + openmc/mgxs/groups.py | 1 + src/mgxs.cpp | 2 + src/mgxs_interface.cpp | 13 +++++ src/particle.cpp | 33 ++++++----- tests/unit_tests/test_mg_inverse_velocity.py | 59 ++++++++++++++++++++ 9 files changed, 145 insertions(+), 13 deletions(-) create mode 100644 tests/unit_tests/test_mg_inverse_velocity.py diff --git a/docs/source/io_formats/mgxs_library.rst b/docs/source/io_formats/mgxs_library.rst index f7f5387a4..8a26311d1 100644 --- a/docs/source/io_formats/mgxs_library.rst +++ b/docs/source/io_formats/mgxs_library.rst @@ -133,6 +133,10 @@ Temperature-dependent data, provided for temperature K. This dataset is optional. This is a 1-D vector if `representation` is "isotropic", or a 3-D vector if `representation` is "angle" with dimensions of [polar][azimuthal][groups]. + When this data is not available, an approximation using the + group energy boundaries is used. For more information see + the particle speed subsection in the multigroup-data section + of the theory manual. **//K/scatter_data/** diff --git a/docs/source/methods/cross_sections.rst b/docs/source/methods/cross_sections.rst index a66abb3ed..764c4c628 100644 --- a/docs/source/methods/cross_sections.rst +++ b/docs/source/methods/cross_sections.rst @@ -289,6 +289,48 @@ sections. This allows flexibility for the model to use highly anisotropic scattering information in the water while the fuel can be simulated with linear or even isotropic scattering. +Particle Speed +-------------- + +When using a multigroup representation of cross sections, the particle speed has +meaning only in an average sense. The particle speed is important when modeling +dynamic behavior. OpenMC calculates the particle speed using the inverse +velocity multigroup data if it is available. If such data is not available, +OpenMC uses an approximate velocity using the group energy bounds in the +following way: + +.. math:: + + \frac{1}{v_g} = \int_{E_{\text{min}}^g}^{E_{\text{max}}^g} \frac{1}{v(E)} \frac{\alpha}{E} dE + +Where :math:`E_{\text{min}}^g` and :math:`E_{\text{max}}^g` are the group energy +boundaries for group :math:`g`. :math:`v(E)` is the neutron velocity calculated +using relativistic kinematics, :math:`\alpha` is a normalization constant for the +:math:`\frac{1}{E}` spectrum. + +This equation is valid when inside the group boundaries the neutron spectrum +follows a typical :math:`\frac{1}{E}` slowing down spectrum. This assumption is +widely used when generating fine group neutron cross section data libraries from +continuous energy data. + +The solution to this equation is: + +.. math:: + + \frac{1}{v_g} = \frac{1}{c \log\left(\frac{E_{\text{max}}^g}{E_{\text{min}}^g}\right)} + \left[ 2(\operatorname{arctanh}(k_{\text{max}}^{-1}) - \operatorname{arctanh}(k_{\text{min}}^{-1})) + - (k_{\text{max}}-k_{\text{min}}) \right] + +where :math:`c` is the speed of light and :math:`k_{\text{max}}`, +:math:`k_{\text{min}}` are defined by a change of variables: + +.. math:: + + k = \sqrt{1+\frac{2 m_n c^2}{E}} + +where :math:`E` is the particle kinetic energy and :math:`m_n` is the neutron +rest mass. + .. _logarithmic mapping technique: https://mcnp.lanl.gov/pdf_files/TechReport_2014_LANL_LA-UR-14-24530_Brown.pdf .. _Hwang: https://doi.org/10.13182/NSE87-A16381 diff --git a/include/openmc/mgxs_interface.h b/include/openmc/mgxs_interface.h index da074f825..117ac503d 100644 --- a/include/openmc/mgxs_interface.h +++ b/include/openmc/mgxs_interface.h @@ -61,6 +61,8 @@ public: vector energy_bin_avg_; vector rev_energy_bins_; vector> nuc_temps_; // all available temperatures + vector + default_inverse_velocity_; // approximate default inverse-velocity data }; namespace data { diff --git a/include/openmc/particle.h b/include/openmc/particle.h index 2f6e6196b..e75f3785a 100644 --- a/include/openmc/particle.h +++ b/include/openmc/particle.h @@ -39,6 +39,8 @@ public: double speed() const; + double mass() const; + //! create a secondary particle // //! stores the current phase space attributes of the particle in the diff --git a/openmc/mgxs/groups.py b/openmc/mgxs/groups.py index 8910c7d42..aea7a6d29 100644 --- a/openmc/mgxs/groups.py +++ b/openmc/mgxs/groups.py @@ -78,6 +78,7 @@ class EnergyGroups: @group_edges.setter def group_edges(self, edges): cv.check_type('group edges', edges, Iterable, Real) + cv.check_increasing('group edges', edges) cv.check_greater_than('number of group edges', len(edges), 1) self._group_edges = np.array(edges) diff --git a/src/mgxs.cpp b/src/mgxs.cpp index a0fe4060d..1dc090ab9 100644 --- a/src/mgxs.cpp +++ b/src/mgxs.cpp @@ -510,6 +510,8 @@ double Mgxs::get_xs(MgxsType xstype, int gin, const int* gout, const double* mu, break; case MgxsType::INVERSE_VELOCITY: val = xs_t->inverse_velocity(a, gin); + if (!(val > 0)) + val = data::mg.default_inverse_velocity_[gin]; break; case MgxsType::DECAY_RATE: if (dg != nullptr) { diff --git a/src/mgxs_interface.cpp b/src/mgxs_interface.cpp index 08c64413a..865c56580 100644 --- a/src/mgxs_interface.cpp +++ b/src/mgxs_interface.cpp @@ -237,6 +237,19 @@ void MgxsInterface::read_header(const std::string& path_cross_sections) "library file!"); } + // Calculate approximate default inverse velocity data + for (int i = 0; i < energy_bins_.size() - 1; ++i) { + double e_min = std::max(energy_bins_[i + 1], 1e-5); + double e_max = energy_bins_[i]; + double alpha = 1.0 / (C_LIGHT * std::log(e_max / e_min)); + double k_max = std::sqrt(1 + 2.0 * MASS_NEUTRON_EV / e_max); + double k_min = std::sqrt(1 + 2.0 * MASS_NEUTRON_EV / e_min); + double inv_v = + alpha * (2.0 * (std::atanh(1.0 / k_max) - std::atanh(1.0 / k_min)) - + (k_max - k_min)); + default_inverse_velocity_.push_back(inv_v); + } + // Close MGXS HDF5 file file_close(file_id); } diff --git a/src/particle.cpp b/src/particle.cpp index 11747e0cc..46df63cd1 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -48,26 +48,33 @@ double Particle::speed() const { if (settings::run_CE) { // Determine mass in eV/c^2 - double mass; - switch (type().pdg_number()) { - case PDG_NEUTRON: - mass = MASS_NEUTRON_EV; - case PDG_ELECTRON: - case PDG_POSITRON: - mass = MASS_ELECTRON_EV; - default: - mass = this->type().mass() * AMU_EV; - } + double mass = this->mass(); // Equivalent to C * sqrt(1-(m/(m+E))^2) without problem at E<E() * (this->E() + 2 * mass)) / (this->E() + mass); } else { - auto& macro_xs = data::mg.macro_xs_[this->material()]; + auto mat = this->material(); + if (mat == MATERIAL_VOID) + return 1.0 / data::mg.default_inverse_velocity_[this->g()]; + auto& macro_xs = data::mg.macro_xs_[mat]; int macro_t = this->mg_xs_cache().t; int macro_a = macro_xs.get_angle_index(this->u()); - return 1.0 / macro_xs.get_xs(MgxsType::INVERSE_VELOCITY, this->g(), nullptr, - nullptr, nullptr, macro_t, macro_a); + return 1.0 / macro_xs.get_xs( + MgxsType::INVERSE_VELOCITY, this->g(), macro_t, macro_a); + } +} + +double Particle::mass() const +{ + switch (type().pdg_number()) { + case PDG_NEUTRON: + return MASS_NEUTRON_EV; + case PDG_ELECTRON: + case PDG_POSITRON: + return MASS_ELECTRON_EV; + default: + return this->type().mass() * AMU_EV; } } diff --git a/tests/unit_tests/test_mg_inverse_velocity.py b/tests/unit_tests/test_mg_inverse_velocity.py new file mode 100644 index 000000000..b520e48d1 --- /dev/null +++ b/tests/unit_tests/test_mg_inverse_velocity.py @@ -0,0 +1,59 @@ +import openmc +import numpy as np +import pytest + +@pytest.fixture +def one_group_lib(): + groups = openmc.mgxs.EnergyGroups([0.0, 20.0e6]) + xsdata = openmc.XSdata('slab_mat', groups) + xsdata.order = 0 + xsdata.set_total([0.0]) + xsdata.set_absorption([0.0]) + xsdata.set_scatter_matrix([[[0.0]]]) + + mg_library = openmc.MGXSLibrary(groups) + mg_library.add_xsdata(xsdata) + name = 'mgxs.h5' + mg_library.export_to_hdf5(name) + yield name + +@pytest.fixture +def slab_model(one_group_lib): + model = openmc.Model() + mat = openmc.Material(name='slab_material') + mat.set_density('macro', 1.0) + mat.add_macroscopic('slab_mat') + + model.materials = openmc.Materials([mat]) + model.materials.cross_sections = one_group_lib + + x_min = openmc.XPlane(x0=0.0, boundary_type='vacuum') + x_max = openmc.XPlane(x0=10.0, boundary_type='vacuum') + + y_min = openmc.YPlane(y0=-10.0, boundary_type='vacuum') + y_max = openmc.YPlane(y0=10.0, boundary_type='vacuum') + z_min = openmc.ZPlane(z0=-10.0, boundary_type='vacuum') + z_max = openmc.ZPlane(z0=19.0, boundary_type='vacuum') + + cell = openmc.Cell(fill=mat, region=+z_min & -x_max & +y_min & -y_max & +z_min & -z_max) + model.geometry = openmc.Geometry([cell]) + + model.settings = openmc.Settings() + model.settings.energy_mode = 'multi-group' + model.settings.run_mode = 'fixed source' + model.settings.batches = 3 + model.settings.particles = 10 + + source = openmc.IndependentSource() + source.space = openmc.stats.Point((5.0, 0.0, 0.0)) + model.settings.source = source + return model + +def test_inverse_velocity(run_in_tmpdir, slab_model): + tally = openmc.Tally() + tally.scores = ['flux','inverse-velocity'] + slab_model.tallies = [tally] + slab_model.run(apply_tally_results=True) + inverse_velocity = tally.mean.squeeze()[1]/tally.mean.squeeze()[0] + + assert inverse_velocity == pytest.approx(1.6144e-5, rel=1e-4) From ca22a5174a56899fe2b88d650526a012a8c72170 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 3 Apr 2026 00:01:30 +0200 Subject: [PATCH 302/373] adding pdf to read the docs (#3893) --- .readthedocs.yaml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 3578144b2..61301bdb4 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -10,6 +10,9 @@ build: sphinx: configuration: docs/source/conf.py +formats: + - pdf + python: install: - method: pip From df985e10b340895298eb77209571f0cf9856307b Mon Sep 17 00:00:00 2001 From: bessemoa Date: Fri, 3 Apr 2026 00:51:33 +0200 Subject: [PATCH 303/373] Add from_bounding_box classmethod to structured mesh classes (#3903) Co-authored-by: Paul Romano --- openmc/mesh.py | 271 ++++++++++++++-------- tests/unit_tests/test_mesh_from_domain.py | 14 ++ 2 files changed, 189 insertions(+), 96 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index 79982d78a..3c3c0a1ac 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -936,6 +936,87 @@ class StructuredMesh(MeshBase): f"with dimensions {self.dimension}" ) + @classmethod + def from_domain( + cls, + domain: HasBoundingBox | BoundingBox, + dimension: Sequence[int] | int | None = None, + mesh_id: int | None = None, + name: str = '', + **kwargs + ) -> StructuredMesh: + """Create a structured mesh from a domain using its bounding box. + + Parameters + ---------- + domain : HasBoundingBox | openmc.BoundingBox + Object used as a template for the mesh extents. If ``domain`` has a + ``bounding_box`` attribute, that bounding box is used directly. + dimension : Iterable of int or int, optional + Number of mesh cells. When omitted, the subclass-specific default is + used. If provided as a single integer, subclasses that support it + interpret it as a target total number of mesh cells. + mesh_id : int, optional + Unique identifier for the mesh. + name : str, optional + Name of the mesh. + **kwargs + Additional keyword arguments forwarded to + :meth:`from_bounding_box`. + + Returns + ------- + openmc.StructuredMesh + Structured mesh instance. + """ + if isinstance(domain, BoundingBox): + bbox = domain + elif hasattr(domain, 'bounding_box'): + bbox = domain.bounding_box + else: + raise TypeError("Domain must be a BoundingBox or have a " + "bounding_box property") + + if dimension is None: + return cls.from_bounding_box( + bbox, mesh_id=mesh_id, name=name, **kwargs) + + return cls.from_bounding_box( + bbox, dimension=dimension, mesh_id=mesh_id, name=name, **kwargs) + + @classmethod + @abstractmethod + def from_bounding_box( + cls, + bbox: openmc.BoundingBox, + dimension: Sequence[int] | int, + mesh_id: int | None = None, + name: str = '', + **kwargs + ) -> StructuredMesh: + """Create a structured mesh from a bounding box. + + Parameters + ---------- + bbox : openmc.BoundingBox + Bounding box used to define the mesh extents. + dimension : Iterable of int or int + Number of mesh cells. The interpretation and any default value are + defined by the concrete mesh type. + mesh_id : int, optional + Unique identifier for the mesh. + name : str, optional + Name of the mesh. + **kwargs + Additional keyword arguments accepted by specific subclasses. + + Returns + ------- + openmc.StructuredMesh + Structured mesh instance. + """ + pass + class HasBoundingBox(Protocol): """Object that has a ``bounding_box`` attribute.""" @@ -1190,62 +1271,47 @@ class RegularMesh(StructuredMesh): return mesh @classmethod - def from_domain( + def from_bounding_box( cls, - domain: HasBoundingBox | BoundingBox, + bbox: openmc.BoundingBox, dimension: Sequence[int] | int = 1000, mesh_id: int | None = None, - name: str = '' - ): - """Create RegularMesh from a domain using its bounding box. + name: str = '', + ) -> RegularMesh: + """Create a RegularMesh from a bounding box. Parameters ---------- - domain : HasBoundingBox | openmc.BoundingBox - The object passed in will be used as a template for this mesh. The - bounding box of the property of the object passed will be used to - set the lower_left and upper_right and of the mesh instance. - Alternatively, a :class:`openmc.BoundingBox` can be passed - directly. - dimension : Iterable of int | int - The number of mesh cells in total or number of mesh cells in each - direction (x, y, z). If a single integer is provided, the domain - will will be divided into that many mesh cells with roughly equal - lengths in each direction (cubes). - mesh_id : int - Unique identifier for the mesh - name : str - Name of the mesh + bbox : openmc.BoundingBox + Bounding box used to set the mesh extents. + dimension : Iterable of int or int, optional + The number of mesh cells in each direction (x, y, z). If a single + integer is provided, the total number of cells is distributed + across directions to produce cells with roughly equal widths. + mesh_id : int, optional + Unique identifier for the mesh. + name : str, optional + Name of the mesh. Returns ------- openmc.RegularMesh - RegularMesh instance - + RegularMesh instance. """ - if isinstance(domain, BoundingBox): - bb = domain - elif hasattr(domain, 'bounding_box'): - bb = domain.bounding_box - else: - raise TypeError("Domain must be a BoundingBox or have a " - "bounding_box property") - mesh = cls(mesh_id=mesh_id, name=name) - mesh.lower_left = bb[0] - mesh.upper_right = bb[1] + mesh.lower_left = bbox[0] + mesh.upper_right = bbox[1] if isinstance(dimension, int): cv.check_greater_than("dimension", dimension, 1, equality=True) # If a single integer is provided, divide the domain into that many # mesh cells with roughly equal lengths in each direction - ideal_cube_volume = bb.volume / dimension + ideal_cube_volume = bbox.volume / dimension ideal_cube_size = ideal_cube_volume ** (1 / 3) dimension = [ max(1, int(round(side / ideal_cube_size))) - for side in bb.width + for side in bbox.width ] mesh.dimension = dimension - return mesh def to_xml_element(self): @@ -1730,6 +1796,48 @@ class RectilinearMesh(StructuredMesh): return tuple(indices) + @classmethod + def from_bounding_box( + cls, + bbox: openmc.BoundingBox, + dimension: Sequence[int] | int = 1000, + mesh_id: int | None = None, + name: str = '', + ) -> RectilinearMesh: + """Create a RectilinearMesh from a bounding box with uniform grids. + + Parameters + ---------- + bbox : openmc.BoundingBox + Bounding box used to set the mesh extents. + dimension : Iterable of int or int, optional + The number of mesh cells in each direction (x, y, z). If a single + integer is provided, the total number of cells is distributed across + the three directions proportionally to the side lengths. + mesh_id : int, optional + Unique identifier for the mesh. + name : str, optional + Name of the mesh. + + Returns + ------- + openmc.RectilinearMesh + RectilinearMesh instance with uniform grids along each axis. + """ + if isinstance(dimension, int): + cv.check_greater_than("dimension", dimension, 1, equality=True) + ideal_cube_volume = bbox.volume / dimension + ideal_cube_size = ideal_cube_volume ** (1 / 3) + dimension = [ + max(1, int(round(side / ideal_cube_size))) + for side in bbox.width + ] + mesh = cls(mesh_id=mesh_id, name=name) + mesh.x_grid = np.linspace(bbox[0][0], bbox[1][0], num=dimension[0] + 1) + mesh.y_grid = np.linspace(bbox[0][1], bbox[1][1], num=dimension[1] + 1) + mesh.z_grid = np.linspace(bbox[0][2], bbox[1][2], num=dimension[2] + 1) + return mesh + class CylindricalMesh(StructuredMesh): """A 3D cylindrical mesh @@ -1996,34 +2104,31 @@ class CylindricalMesh(StructuredMesh): return mesh @classmethod - def from_domain( + def from_bounding_box( cls, - domain: HasBoundingBox | BoundingBox, + bbox: openmc.BoundingBox, dimension: Sequence[int] = (10, 10, 10), mesh_id: int | None = None, - phi_grid_bounds: Sequence[float] = (0.0, 2*pi), name: str = '', - enclose_domain: bool = False - ): - """Create CylindricalMesh from a domain using its bounding box. + phi_grid_bounds: Sequence[float] = (0.0, 2*pi), + enclose_domain: bool = False, + ) -> CylindricalMesh: + """Create CylindricalMesh from a bounding box. Parameters ---------- - domain : HasBoundingBox | openmc.BoundingBox - The object passed in will be used as a template for this mesh. The - bounding box of the property of the object passed will be used to - set the r_grid, z_grid ranges. Alternatively, a - :class:`openmc.BoundingBox` can be passed directly. + bbox : openmc.BoundingBox + Bounding box used to set the r_grid and z_grid ranges. dimension : Iterable of int The number of equally spaced mesh cells in each direction (r_grid, phi_grid, z_grid) - mesh_id : int + mesh_id : int, optional Unique identifier for the mesh + name : str, optional + Name of the mesh phi_grid_bounds : numpy.ndarray Mesh bounds points along the phi-axis in radians. The default value is (0, 2π), i.e., the full phi range. - name : str - Name of the mesh enclose_domain : bool If True, the mesh will encompass the bounding box of the domain. If False, the mesh will be inscribed within the domain's bounding box. @@ -2034,40 +2139,28 @@ class CylindricalMesh(StructuredMesh): CylindricalMesh instance """ - if isinstance(domain, BoundingBox): - cached_bb = domain - elif hasattr(domain, 'bounding_box'): - cached_bb = domain.bounding_box - else: - raise TypeError("Domain must be a BoundingBox or have a " - "bounding_box property") - if enclose_domain: - outer_radius = 0.5 * np.linalg.norm(cached_bb.width[:2]) + outer_radius = 0.5 * np.linalg.norm(bbox.width[:2]) else: - outer_radius = 0.5 * min(cached_bb.width[:2]) + outer_radius = 0.5 * min(bbox.width[:2]) - r_grid = np.linspace( - 0, - outer_radius, - num=dimension[0]+1 - ) + r_grid = np.linspace(0, outer_radius, num=dimension[0]+1) phi_grid = np.linspace( phi_grid_bounds[0], phi_grid_bounds[1], num=dimension[1]+1 ) z_grid = np.linspace( - cached_bb[0][2], - cached_bb[1][2], + bbox[0][2], + bbox[1][2], num=dimension[2]+1 ) - origin = (cached_bb.center[0], cached_bb.center[1], z_grid[0]) + origin = (bbox.center[0], bbox.center[1], z_grid[0]) # make z-grid relative to the origin z_grid -= origin[2] - mesh = cls( + return cls( r_grid=r_grid, z_grid=z_grid, phi_grid=phi_grid, @@ -2076,8 +2169,6 @@ class CylindricalMesh(StructuredMesh): origin=origin ) - return mesh - def to_xml_element(self): """Return XML representation of the mesh @@ -2385,39 +2476,36 @@ class SphericalMesh(StructuredMesh): return mesh @classmethod - def from_domain( + def from_bounding_box( cls, - domain: HasBoundingBox | BoundingBox, + bbox: openmc.BoundingBox, dimension: Sequence[int] = (10, 10, 10), mesh_id: int | None = None, + name: str = '', phi_grid_bounds: Sequence[float] = (0.0, 2*pi), theta_grid_bounds: Sequence[float] = (0.0, pi), - name: str = '', - enclose_domain: bool = False - ): - """Create SphericalMesh from a domain using its bounding box. + enclose_domain: bool = False, + ) -> SphericalMesh: + """Create SphericalMesh from a bounding box. Parameters ---------- - domain : HasBoundingBox | openmc.BoundingBox - The object passed in will be used as a template for this mesh. The - bounding box of the property of the object passed will be used to - set the r_grid, phi_grid, and theta_grid ranges. Alternatively, a - :class:`openmc.BoundingBox` can be passed directly. + bbox : openmc.BoundingBox + Bounding box used to set the r_grid, phi_grid, and theta_grid ranges. dimension : Iterable of int The number of equally spaced mesh cells in each direction (r_grid, phi_grid, theta_grid). Spacing is in angular space (radians) for phi and theta, and in absolute space for r. - mesh_id : int + mesh_id : int, optional Unique identifier for the mesh + name : str, optional + Name of the mesh phi_grid_bounds : numpy.ndarray Mesh bounds points along the phi-axis in radians. The default value is (0, 2π), i.e., the full phi range. theta_grid_bounds : numpy.ndarray Mesh bounds points along the theta-axis in radians. The default value is (0, π), i.e., the full theta range. - name : str - Name of the mesh enclose_domain : bool If True, the mesh will encompass the bounding box of the domain. If False, the mesh will be inscribed within the domain's bounding box. @@ -2428,18 +2516,10 @@ class SphericalMesh(StructuredMesh): SphericalMesh instance """ - if isinstance(domain, BoundingBox): - cached_bb = domain - elif hasattr(domain, 'bounding_box'): - cached_bb = domain.bounding_box - else: - raise TypeError("Domain must be a BoundingBox or have a " - "bounding_box property") - if enclose_domain: - outer_radius = 0.5 * np.linalg.norm(cached_bb.width) + outer_radius = 0.5 * np.linalg.norm(bbox.width) else: - outer_radius = 0.5 * min(cached_bb.width) + outer_radius = 0.5 * min(bbox.width) r_grid = np.linspace(0, outer_radius, num=dimension[0] + 1) theta_grid = np.linspace( @@ -2452,8 +2532,7 @@ class SphericalMesh(StructuredMesh): phi_grid_bounds[1], num=dimension[2]+1 ) - origin = np.array([ - cached_bb.center[0], cached_bb.center[1], cached_bb.center[2]]) + origin = np.array([bbox.center[0], bbox.center[1], bbox.center[2]]) return cls(r_grid=r_grid, phi_grid=phi_grid, theta_grid=theta_grid, origin=origin, mesh_id=mesh_id, name=name) diff --git a/tests/unit_tests/test_mesh_from_domain.py b/tests/unit_tests/test_mesh_from_domain.py index 2b02921b5..46d22f0d2 100644 --- a/tests/unit_tests/test_mesh_from_domain.py +++ b/tests/unit_tests/test_mesh_from_domain.py @@ -27,6 +27,20 @@ def test_reg_mesh_from_bounding_box(): assert np.array_equal(mesh.upper_right, bb[1]) +def test_rectilinear_mesh_from_bounding_box(): + """Tests a RectilinearMesh can be made from a BoundingBox directly.""" + bb = openmc.BoundingBox([-8, -7, -5], [12, 13, 15]) + + mesh = openmc.RectilinearMesh.from_bounding_box(bb, dimension=[2, 4, 5]) + assert isinstance(mesh, openmc.RectilinearMesh) + assert np.array_equal(mesh.dimension, (2, 4, 5)) + assert np.array_equal(mesh.lower_left, bb[0]) + assert np.array_equal(mesh.upper_right, bb[1]) + assert np.array_equal(mesh.x_grid, [-8., 2., 12.]) + assert np.array_equal(mesh.y_grid, [-7., -2., 3., 8., 13.]) + assert np.array_equal(mesh.z_grid, [-5., -1., 3., 7., 11., 15.]) + + def test_cylindrical_mesh_from_cell(): """Tests a CylindricalMesh can be made from a Cell and the specified dimensions are propagated through.""" From 9ff50499e133e1b977391dd1ff284b9eccb08958 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 3 Apr 2026 02:00:02 +0200 Subject: [PATCH 304/373] Adding per m3 to material functions (#3912) Co-authored-by: Jon Shimwell Co-authored-by: Paul Romano --- openmc/deplete/results.py | 4 ++-- openmc/material.py | 27 ++++++++++++++++----------- tests/unit_tests/test_material.py | 6 ++++++ 3 files changed, 24 insertions(+), 13 deletions(-) diff --git a/openmc/deplete/results.py b/openmc/deplete/results.py index e1fcb26b6..adb0d3dbc 100644 --- a/openmc/deplete/results.py +++ b/openmc/deplete/results.py @@ -113,7 +113,7 @@ class Results(list): ---------- mat : openmc.Material, str Material object or material id to evaluate - units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3'} + units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Bq/m3'} Specifies the type of activity to return, options include total activity [Bq], specific [Bq/g, Bq/kg] or volumetric activity [Bq/cm3]. by_nuclide : bool @@ -231,7 +231,7 @@ class Results(list): ---------- mat : openmc.Material, str Material object or material id to evaluate. - units : {'W', 'W/g', 'W/kg', 'W/cm3'} + units : {'W', 'W/g', 'W/kg', 'W/cm3', 'W/m3'} Specifies the units of decay heat to return. Options include total heat [W], specific [W/g, W/kg] or volumetric heat [W/cm3]. by_nuclide : bool diff --git a/openmc/material.py b/openmc/material.py index 239bc01f7..2dbe691f5 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -349,7 +349,7 @@ class Material(IDManagerMixin): clip_tolerance : float Maximum fraction of :math:`\sum_i x_i p_i` for discrete distributions that will be discarded. - units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3'} + units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Bq/m3'} Specifies the units on the integral of the distribution. volume : float, optional Volume of the material. If not passed, defaults to using the @@ -367,7 +367,7 @@ class Material(IDManagerMixin): the total intensity of the photon source in the requested units. """ - cv.check_value('units', units, {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3'}) + cv.check_value('units', units, {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Bq/m3'}) if exclude_nuclides is not None and include_nuclides is not None: raise ValueError("Cannot specify both exclude_nuclides and include_nuclides") @@ -378,6 +378,8 @@ class Material(IDManagerMixin): raise ValueError("volume must be specified if units='Bq'") elif units == 'Bq/cm3': multiplier = 1 + elif units == 'Bq/m3': + multiplier = 1e6 elif units == 'Bq/g': multiplier = 1.0 / self.get_mass_density() elif units == 'Bq/kg': @@ -1383,16 +1385,16 @@ class Material(IDManagerMixin): def get_activity(self, units: str = 'Bq/cm3', by_nuclide: bool = False, volume: float | None = None) -> dict[str, float] | float: - """Returns the activity of the material or of each nuclide within. + """Return the activity of the material or each nuclide within. .. versionadded:: 0.13.1 Parameters ---------- - units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Ci', 'Ci/m3'} + units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Bq/m3', 'Ci', 'Ci/m3'} Specifies the type of activity to return, options include total activity [Bq,Ci], specific [Bq/g, Bq/kg] or volumetric activity - [Bq/cm3,Ci/m3]. Default is volumetric activity [Bq/cm3]. + [Bq/cm3, Bq/m3, Ci/m3]. Default is volumetric activity [Bq/cm3]. by_nuclide : bool Specifies if the activity should be returned for the material as a whole or per nuclide. Default is False. @@ -1410,7 +1412,7 @@ class Material(IDManagerMixin): of the material is returned as a float. """ - cv.check_value('units', units, {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Ci', 'Ci/m3'}) + cv.check_value('units', units, {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Bq/m3', 'Ci', 'Ci/m3'}) cv.check_type('by_nuclide', by_nuclide, bool) if volume is None: @@ -1420,6 +1422,8 @@ class Material(IDManagerMixin): multiplier = volume elif units == 'Bq/cm3': multiplier = 1 + elif units == 'Bq/m3': + multiplier = 1e6 elif units == 'Bq/g': multiplier = 1.0 / self.get_mass_density() elif units == 'Bq/kg': @@ -1438,16 +1442,15 @@ class Material(IDManagerMixin): def get_decay_heat(self, units: str = 'W', by_nuclide: bool = False, volume: float | None = None) -> dict[str, float] | float: - """Returns the decay heat of the material or for each nuclide in the - material in units of [W], [W/g], [W/kg] or [W/cm3]. + """Return the decay heat of the material or each nuclide within. .. versionadded:: 0.13.3 Parameters ---------- - units : {'W', 'W/g', 'W/kg', 'W/cm3'} + units : {'W', 'W/g', 'W/kg', 'W/cm3', 'W/m3'} Specifies the units of decay heat to return. Options include total - heat [W], specific [W/g, W/kg] or volumetric heat [W/cm3]. + heat [W], specific [W/g, W/kg] or volumetric heat [W/cm3, W/m3]. Default is total heat [W]. by_nuclide : bool Specifies if the decay heat should be returned for the material as a @@ -1466,13 +1469,15 @@ class Material(IDManagerMixin): of the material is returned as a float. """ - cv.check_value('units', units, {'W', 'W/g', 'W/kg', 'W/cm3'}) + cv.check_value('units', units, {'W', 'W/g', 'W/kg', 'W/cm3', 'W/m3'}) cv.check_type('by_nuclide', by_nuclide, bool) if units == 'W': multiplier = volume if volume is not None else self.volume elif units == 'W/cm3': multiplier = 1 + elif units == 'W/m3': + multiplier = 1e6 elif units == 'W/g': multiplier = 1.0 / self.get_mass_density() elif units == 'W/kg': diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index 58cd4d563..911b8867f 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -594,6 +594,8 @@ def test_get_activity(): assert pytest.approx(m4.get_activity(units='Bq/g', by_nuclide=True)["H3"]) == 355978108155965.94 # [Bq/g] assert pytest.approx(m4.get_activity(units='Bq/cm3')) == 355978108155965.94*3/2 # [Bq/cc] assert pytest.approx(m4.get_activity(units='Bq/cm3', by_nuclide=True)["H3"]) == 355978108155965.94*3/2 # [Bq/cc] + assert pytest.approx(m4.get_activity(units='Bq/m3')) == 355978108155965.94*3/2*1e6 # [Bq/m3] + assert pytest.approx(m4.get_activity(units='Bq/m3', by_nuclide=True)["H3"]) == 355978108155965.94*3/2*1e6 # [Bq/m3] # volume is required to calculate total activity m4.volume = 10. assert pytest.approx(m4.get_activity(units='Bq')) == 355978108155965.94*3/2*10 # [Bq] @@ -650,6 +652,8 @@ def test_get_decay_heat(): assert pytest.approx(m4.get_decay_heat(units='W/g', by_nuclide=True)["I135"]) == 40175.15720273193 # [W/g] assert pytest.approx(m4.get_decay_heat(units='W/cm3')) == 40175.15720273193*3/2 # [W/cc] assert pytest.approx(m4.get_decay_heat(units='W/cm3', by_nuclide=True)["I135"]) == 40175.15720273193*3/2 #[W/cc] + assert pytest.approx(m4.get_decay_heat(units='W/m3')) == 40175.15720273193*3/2*1e6 # [W/m3] + assert pytest.approx(m4.get_decay_heat(units='W/m3', by_nuclide=True)["I135"]) == 40175.15720273193*3/2*1e6 # [W/m3] # volume is required to calculate total decay heat m4.volume = 10. assert pytest.approx(m4.get_decay_heat(units='W')) == 40175.15720273193*3/2*10 # [W] @@ -680,6 +684,8 @@ def test_decay_photon_energy(): src_per_bqg = m.get_decay_photon_energy(units='Bq/g') src_per_bqkg = m.get_decay_photon_energy(units='Bq/kg') assert pytest.approx(src_per_bqg.integral()) == src_per_bqkg.integral() / 1000. + src_per_bqm3 = m.get_decay_photon_energy(units='Bq/m3') + assert pytest.approx(src_per_bqm3.integral()) == src_per_cm3.integral() * 1e6 # If we add Xe135 (which has a tabular distribution), the photon source # should be a mixture distribution From b215f132180e85791334bcf10dcfa4d5af3e08b1 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Fri, 3 Apr 2026 16:18:19 -0500 Subject: [PATCH 305/373] RAG search tool for agents (#3861) Co-authored-by: John Tramm Co-authored-by: Claude Opus 4.6 --- .claude/tools/openmc_mcp_server.py | 250 +++++++++++++++++++++++++ .claude/tools/rag/chunker.py | 105 +++++++++++ .claude/tools/rag/embeddings.py | 120 ++++++++++++ .claude/tools/rag/indexer.py | 136 ++++++++++++++ .claude/tools/rag/openmc_search.py | 202 ++++++++++++++++++++ .claude/tools/requirements.txt | 8 + .claude/tools/start_server.sh | 34 ++++ .gitignore | 3 + .mcp.json | 9 + AGENTS.md | 50 +++++ CLAUDE.md | 14 ++ docs/source/devguide/agentic-tools.rst | 104 ++++++++++ docs/source/devguide/index.rst | 1 + 13 files changed, 1036 insertions(+) create mode 100644 .claude/tools/openmc_mcp_server.py create mode 100644 .claude/tools/rag/chunker.py create mode 100644 .claude/tools/rag/embeddings.py create mode 100644 .claude/tools/rag/indexer.py create mode 100644 .claude/tools/rag/openmc_search.py create mode 100644 .claude/tools/requirements.txt create mode 100755 .claude/tools/start_server.sh create mode 100644 .mcp.json create mode 100644 CLAUDE.md create mode 100644 docs/source/devguide/agentic-tools.rst diff --git a/.claude/tools/openmc_mcp_server.py b/.claude/tools/openmc_mcp_server.py new file mode 100644 index 000000000..37917abc1 --- /dev/null +++ b/.claude/tools/openmc_mcp_server.py @@ -0,0 +1,250 @@ +#!/usr/bin/env python3 +"""MCP server that exposes OpenMC's RAG semantic search to AI coding agents. + +This is the entry point for the MCP (Model Context Protocol) server registered +in .mcp.json at the repo root. When an MCP-capable agent (e.g. Claude Code) +opens a session in this repository, it launches this server as a subprocess +(via start_server.sh) and the tools defined here appear in the agent's tool +list automatically. + +The server is long-lived — it stays running for the duration of the agent +session. This matters for session state: the first RAG search call returns +an index status message instead of results, prompting the agent to ask the +user whether to rebuild the index. That first-call flag resets each session. + +Tools exposed: + openmc_rag_search — semantic search across the codebase and docs + openmc_rag_rebuild — rebuild the RAG vector index + +The actual search/indexing logic lives in the rag/ subdirectory (openmc_search.py, +indexer.py, chunker.py, embeddings.py). This file is just the MCP interface +layer and session state management. +""" + +from mcp.server.fastmcp import FastMCP +import json +import logging +import subprocess +import sys +from datetime import datetime +from pathlib import Path + +# MCP communicates over stdin/stdout with JSON-RPC framing. Several libraries +# (httpx, huggingface_hub, sentence_transformers) emit log messages and +# progress bars to stderr by default. While stderr isn't part of the MCP +# transport, noisy output there can confuse agent tooling, so we silence it. +logging.getLogger("httpx").setLevel(logging.WARNING) +logging.getLogger("huggingface_hub").setLevel(logging.ERROR) +logging.getLogger("sentence_transformers").setLevel(logging.WARNING) + +# Path constants. This file lives at .claude/tools/openmc_mcp_server.py, +# so parents[2] is the OpenMC repo root. +OPENMC_ROOT = Path(__file__).resolve().parents[2] +CACHE_DIR = OPENMC_ROOT / ".claude" / "cache" +INDEX_DIR = CACHE_DIR / "rag_index" +METADATA_FILE = INDEX_DIR / "metadata.json" + +# The RAG modules (openmc_search, indexer, etc.) live in .claude/tools/rag/. +# We add that directory to sys.path so we can import them directly. +TOOLS_DIR = Path(__file__).resolve().parent +sys.path.insert(0, str(TOOLS_DIR / "rag")) + +mcp = FastMCP("openmc-code-tools") + +# First-call flag: the first openmc_rag_search call of each session returns +# index status info instead of search results, so the agent can ask the user +# whether to rebuild. This resets when the server process restarts (i.e. each +# new agent session). +_rag_first_call = True + + +# --------------------------------------------------------------------------- +# Helpers +# --------------------------------------------------------------------------- + +def _get_current_branch(): + """Get the current git branch name.""" + try: + result = subprocess.run( + ["git", "rev-parse", "--abbrev-ref", "HEAD"], + capture_output=True, text=True, cwd=str(OPENMC_ROOT), + ) + if result.returncode != 0 or not result.stdout.strip(): + return "unknown" + return result.stdout.strip() + except Exception: + return "unknown" + + +def _get_index_metadata(): + """Read index build metadata, or None if unavailable.""" + if not METADATA_FILE.exists(): + return None + try: + return json.loads(METADATA_FILE.read_text()) + except Exception: + return None + + +def _save_index_metadata(): + """Save index build metadata alongside the index.""" + metadata = { + "built_at": datetime.now().strftime("%Y-%m-%d %H:%M"), + "branch": _get_current_branch(), + } + METADATA_FILE.write_text(json.dumps(metadata, indent=2)) + + +def _check_index_first_call(): + """On the first RAG call of the session, return a status message for the + agent to relay to the user. Returns None if no prompt is needed (should + not happen — we always prompt on first call).""" + current_branch = _get_current_branch() + + if not INDEX_DIR.exists(): + return ( + "No RAG index found. Building one takes ~5 minutes but greatly " + "improves code navigation by enabling semantic search across the " + "entire OpenMC codebase (C++, Python, and docs).\n\n" + "IMPORTANT: Use the AskUserQuestion tool to ask the user whether " + "to build the index now (you would then call openmc_rag_rebuild) " + "or proceed without it." + ) + + meta = _get_index_metadata() + if meta: + built_at = meta.get("built_at", "unknown time") + built_branch = meta.get("branch", "unknown") + return ( + f"Existing RAG index found — built at {built_at} on branch " + f"'{built_branch}'. Current branch is '{current_branch}'.\n\n" + f"REQUIRED: You must use the AskUserQuestion tool now to ask the " + f"user whether to rebuild the index (you would then call " + f"openmc_rag_rebuild) or use the existing one. Do not skip this " + f"step — the user may have uncommitted changes. Do not decide " + f"on their behalf." + ) + + return ( + f"RAG index found but has no build metadata. " + f"Current branch is '{current_branch}'.\n\n" + f"REQUIRED: You must use the AskUserQuestion tool now to ask the " + f"user whether to rebuild the index (you would then call " + f"openmc_rag_rebuild) or use the existing one. Do not skip this " + f"step. Do not decide on their behalf." + ) + + +# --------------------------------------------------------------------------- +# Tools +# --------------------------------------------------------------------------- + +@mcp.tool() +def openmc_rag_search( + query: str = "", + related_file: str = "", + scope: str = "code", + top_k: int = 10, +) -> str: + """Semantic search across the OpenMC codebase and documentation. + + Finds code by meaning, not just text match — surfaces related code across + subsystems even when naming differs. Use for discovery and exploration + before reaching for grep. Covers C++, Python, and RST docs. + + Args: + query: Search query (e.g. "particle weight adjustment variance reduction") + related_file: Instead of a text query, find code related to this file + scope: "code" (default), "docs", or "all" + top_k: Number of results to return (default 10) + """ + global _rag_first_call + + # First call of the session — prompt the agent to check with the user + if _rag_first_call: + _rag_first_call = False + status = _check_index_first_call() + if status: + return status + + # No index available + if not INDEX_DIR.exists(): + return ( + "No RAG index available. Call openmc_rag_rebuild() to build one " + "(takes ~5 minutes)." + ) + + if not query and not related_file: + return "Error: provide either 'query' or 'related_file'." + + if query and related_file: + return "Error: provide 'query' or 'related_file', not both." + + if scope not in ("code", "docs", "all"): + return f"Error: scope must be 'code', 'docs', or 'all' (got '{scope}')." + + if top_k < 1: + return f"Error: top_k must be at least 1 (got {top_k})." + + try: + from openmc_search import ( + get_db_and_embedder, search_table, format_results, search_related, + ) + + db, embedder = get_db_and_embedder() + + if related_file: + results = search_related(db, embedder, related_file, top_k) + return format_results(results, f"Code related to {related_file}") + elif scope == "all": + code_results = search_table(db, embedder, "code", query, top_k) + doc_results = search_table(db, embedder, "docs", query, top_k) + return (format_results(code_results, "Code") + "\n" + + format_results(doc_results, "Documentation")) + elif scope == "docs": + results = search_table(db, embedder, "docs", query, top_k) + return format_results(results, "Documentation") + else: + results = search_table(db, embedder, "code", query, top_k) + return format_results(results, "Code") + except Exception as e: + return f"Error during search: {e}" + + +@mcp.tool() +def openmc_rag_rebuild() -> str: + """Rebuild the RAG semantic search index from the current codebase. + + Chunks all C++, Python, and RST files, embeds them with a local + sentence-transformers model, and stores in a LanceDB vector index. + Takes ~5 minutes on 10 CPU cores. Call this after pulling new code + or switching branches. + """ + global _rag_first_call + _rag_first_call = False # no need to prompt after an explicit rebuild + + try: + import io + from indexer import build_index + + old_stdout = sys.stdout + sys.stdout = captured = io.StringIO() + try: + build_index() + finally: + sys.stdout = old_stdout + + _save_index_metadata() + + branch = _get_current_branch() + build_output = captured.getvalue() + return ( + f"Index rebuilt successfully on branch '{branch}'.\n\n" + f"{build_output}" + ) + except Exception as e: + return f"Error rebuilding index: {e}" + + +if __name__ == "__main__": + mcp.run() diff --git a/.claude/tools/rag/chunker.py b/.claude/tools/rag/chunker.py new file mode 100644 index 000000000..b28ddb0f8 --- /dev/null +++ b/.claude/tools/rag/chunker.py @@ -0,0 +1,105 @@ +"""Split source files into overlapping text chunks for vector embedding. + +The indexer (indexer.py) calls chunk_file() on every C++, Python, and RST file +in the repo. Each file is split into fixed-size windows of ~1000 characters +with 25% overlap (stride of 750 chars). This means every line of code appears +in at least one chunk, and most lines appear in two — so there's no "dead zone" +where a line falls between chunks and becomes unsearchable. + +The window size is tuned to the MiniLM embedding model's 256-token context. +Code averages ~4 characters per token, so 1000 chars ≈ 250 tokens — just +under the model's limit. Chunks are snapped to line boundaries to avoid +splitting mid-line. + +Each chunk is returned as a dict with the text, file path, line range, and +file type (cpp/py/doc). These dicts are later enriched with embedding vectors +by the indexer and stored in LanceDB. +""" + +from pathlib import Path + +# ~256 tokens for MiniLM. 1 token ≈ 4 chars for code. +WINDOW_CHARS = 1000 +# 25% overlap — most lines appear in at least 2 chunks +STRIDE_CHARS = 750 +MIN_CHUNK_CHARS = 50 + +SUPPORTED_EXTENSIONS = {".cpp", ".h", ".py", ".rst"} + + +def chunk_file(filepath, openmc_root): + """Chunk a single file into overlapping fixed-size windows.""" + filepath = Path(filepath) + if filepath.suffix not in SUPPORTED_EXTENSIONS: + return [] + + rel = str(filepath.relative_to(openmc_root)) + try: + content = filepath.read_text(errors="replace") + except Exception: + return [] + + if len(content) < MIN_CHUNK_CHARS: + return [] + + kind = _file_kind(filepath) + + # Build a char-offset → line-number map + line_starts = [] + offset = 0 + for line in content.split("\n"): + line_starts.append(offset) + offset += len(line) + 1 # +1 for newline + + chunks = [] + start = 0 + while start < len(content): + end = min(start + WINDOW_CHARS, len(content)) + + # Snap end to a line boundary to avoid splitting mid-line + if end < len(content): + newline_pos = content.rfind("\n", start, end) + if newline_pos > start: + end = newline_pos + 1 + + text = content[start:end].strip() + if len(text) >= MIN_CHUNK_CHARS: + start_line = _offset_to_line(line_starts, start) + end_line = _offset_to_line(line_starts, end - 1) + chunks.append({ + "text": text, + "filepath": rel, + "kind": kind, + "symbol": "", + "start_line": start_line, + "end_line": end_line, + }) + + start += STRIDE_CHARS + + return chunks + + +def _file_kind(filepath): + """Map file extension to a kind label.""" + ext = filepath.suffix + if ext in (".cpp", ".h"): + return "cpp" + elif ext == ".py": + return "py" + elif ext == ".rst": + return "doc" + return "other" + + +def _offset_to_line(line_starts, offset): + """Convert a character offset to a 1-based line number.""" + # Binary search for the line containing this offset + lo, hi = 0, len(line_starts) - 1 + while lo < hi: + mid = (lo + hi + 1) // 2 + if line_starts[mid] <= offset: + lo = mid + else: + hi = mid - 1 + return lo + 1 # 1-based diff --git a/.claude/tools/rag/embeddings.py b/.claude/tools/rag/embeddings.py new file mode 100644 index 000000000..1fe85b50d --- /dev/null +++ b/.claude/tools/rag/embeddings.py @@ -0,0 +1,120 @@ +"""Thin wrapper around sentence-transformers for embedding text into vectors. + +Uses the all-MiniLM-L6-v2 model — a small (22M param, 384-dim) model that +runs on CPU with no GPU or API key required. + +Network behavior and privacy +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +No user code, queries, or file contents are EVER sent to HuggingFace or any +external service. All embedding computation happens locally. The only network +activity is the one-time model download on first use: + + First run (model not yet cached, ~80MB download): + - Downloads model weight files from huggingface.co. This is a standard + HTTP file download, similar to pip installing a package. + - The only metadata sent in these requests is an HTTP user-agent header + containing library version numbers (e.g. "hf_hub/1.6.0; + python/3.12.3; torch/2.10.0"). No filenames, file contents, queries, + or any user-identifiable information is sent. + - The huggingface_hub library has an optional feature where it can report + anonymous library usage statistics (just version numbers, not user + data) back to HuggingFace. We disable this by setting + HF_HUB_DISABLE_TELEMETRY=1. + + Subsequent runs (model already cached): + - We set HF_HUB_OFFLINE=1 automatically (see _set_offline_if_cached() + below), which prevents ALL network calls. The model loads entirely + from the local cache at ~/.cache/huggingface/hub/. Zero bytes leave + the machine. + +How the model is downloaded +~~~~~~~~~~~~~~~~~~~~~~~~~~~ +The SentenceTransformer() constructor (called in __init__ below) handles +the download automatically on first use. It calls into the huggingface_hub +library, which downloads the model files from: + + https://huggingface.co/sentence-transformers/all-MiniLM-L6-v2 + +The files are saved to ~/.cache/huggingface/hub/ and reused on subsequent +runs. We pass token=False to ensure no authentication token is sent. + +This module is imported by both the MCP server (for search queries) and the +indexer (for bulk embedding of code chunks). The bulk embed() call shows a +progress bar; the single-query embed_query() does not. + +The env vars below must be set before importing transformers or +sentence_transformers. They suppress warnings and progress bars that these +libraries emit by default. Stray stderr output would interfere with the MCP +server's JSON-RPC transport. +""" + +import os +from pathlib import Path + +MODEL_NAME = "all-MiniLM-L6-v2" + +# These env vars control logging behavior in the HuggingFace libraries. +# They must be set before the libraries are imported. +os.environ.setdefault("TRANSFORMERS_VERBOSITY", "error") # suppress warnings +os.environ.setdefault("HF_HUB_VERBOSITY", "error") # suppress warnings +os.environ.setdefault("HF_HUB_DISABLE_PROGRESS_BARS", "1") +os.environ.setdefault("TOKENIZERS_PARALLELISM", "false") # suppress threading warning +# Disable anonymous library usage statistics (version numbers only, not user +# data — but we disable it anyway as a matter of policy). +os.environ.setdefault("HF_HUB_DISABLE_TELEMETRY", "1") + + +def _set_offline_if_cached(): + """If the model has already been downloaded, tell huggingface_hub to + skip all network calls by setting HF_HUB_OFFLINE=1. + + Without this, huggingface_hub makes an HTTP request to huggingface.co + on every load to check if the cached model is still up to date — even + though the model never changes. Setting HF_HUB_OFFLINE=1 prevents this. + + This must run before sentence_transformers is imported, because the + library reads the env var at import time. + """ + # HuggingFace caches downloaded models under ~/.cache/huggingface/hub/ + # in directories named like "models--sentence-transformers--all-MiniLM-L6-v2". + # The HF_HOME env var can override the base cache location. + hf_home = os.environ.get("HF_HOME") + if hf_home: + cache_dir = Path(hf_home) / "hub" + else: + cache_dir = Path.home() / ".cache" / "huggingface" / "hub" + + model_dir = cache_dir / f"models--sentence-transformers--{MODEL_NAME}" + if model_dir.exists(): + os.environ.setdefault("HF_HUB_OFFLINE", "1") + + +_set_offline_if_cached() + +# This import must come after the env vars above are set, because the +# transformers library reads them at import time. +import transformers +transformers.logging.disable_progress_bar() + + +class EmbeddingProvider: + """Sentence-transformers embedder using all-MiniLM-L6-v2.""" + + def __init__(self, model_name: str = MODEL_NAME): + from sentence_transformers import SentenceTransformer + + # This constructor loads the model from the local cache. If the model + # has not been downloaded yet, it downloads it from huggingface.co + # (~80MB, one-time). token=False ensures no auth token is sent. + self.model = SentenceTransformer(model_name, token=False) + self.dim = self.model.get_sentence_embedding_dimension() + + def embed(self, texts: list[str]) -> list[list[float]]: + """Embed a list of texts into vectors.""" + embeddings = self.model.encode(texts, show_progress_bar=True, + batch_size=64) + return embeddings.tolist() + + def embed_query(self, text: str) -> list[float]: + """Embed a single query text.""" + return self.model.encode([text])[0].tolist() diff --git a/.claude/tools/rag/indexer.py b/.claude/tools/rag/indexer.py new file mode 100644 index 000000000..34613092b --- /dev/null +++ b/.claude/tools/rag/indexer.py @@ -0,0 +1,136 @@ +#!/usr/bin/env python3 +"""Build the RAG vector index for the OpenMC codebase. + +This is the index-building half of the RAG pipeline. All operations are local +once the embedding model has been downloaded and cached (see embeddings.py for +details on model download, caching, and network behavior). It walks the repo, +chunks every +C++/Python/RST file (via chunker.py), embeds all chunks into 384-dim vectors +(via embeddings.py), and stores them in a local LanceDB database on disk. The +result is a .claude/cache/rag_index/ directory containing two tables — "code" +and "docs" — that openmc_search.py queries at search time. + +Building the full index takes ~5 minutes on a 10-core machine. The bottleneck +is the embedding step (running all chunks through the MiniLM model on CPU). + +Can be run standalone: python indexer.py +Or called programmatically: from indexer import build_index; build_index() +The MCP server (openmc_mcp_server.py) uses the latter when the agent calls +openmc_rag_rebuild. +""" + +import lancedb +import sys +import time +from pathlib import Path + +# This file lives at .claude/tools/rag/indexer.py. The sys.path insert lets +# us import sibling modules (embeddings, chunker) when run as a standalone +# script. When imported from the MCP server, the server has already done this. +TOOLS_DIR = Path(__file__).resolve().parent.parent +sys.path.insert(0, str(TOOLS_DIR / "rag")) + +from embeddings import EmbeddingProvider +from chunker import chunk_file + + +OPENMC_ROOT = Path(__file__).resolve().parents[3] +CACHE_DIR = OPENMC_ROOT / ".claude" / "cache" +INDEX_DIR = CACHE_DIR / "rag_index" + +CODE_PATTERNS = [ + "src/**/*.cpp", + "include/openmc/**/*.h", + "openmc/**/*.py", + "tests/**/*.py", + "examples/**/*.py", +] + +DOC_PATTERNS = [ + "docs/**/*.rst", +] + + +def collect_chunks(patterns, openmc_root): + """Collect all chunks from files matching the given patterns.""" + chunks = [] + for pattern in patterns: + for filepath in sorted(openmc_root.glob(pattern)): + if "__pycache__" in str(filepath): + continue + file_chunks = chunk_file(filepath, openmc_root) + chunks.extend(file_chunks) + return chunks + + +def build_index(): + """Build or rebuild the complete vector index.""" + start = time.time() + + # Collect all chunks + print("Collecting code chunks...") + code_chunks = collect_chunks(CODE_PATTERNS, OPENMC_ROOT) + print(f" {len(code_chunks)} code chunks") + + print("Collecting doc chunks...") + doc_chunks = collect_chunks(DOC_PATTERNS, OPENMC_ROOT) + print(f" {len(doc_chunks)} doc chunks") + + all_chunks = code_chunks + doc_chunks + if not all_chunks: + print("ERROR: No chunks collected!", file=sys.stderr) + sys.exit(1) + + # Create embeddings + all_texts = [c["text"] for c in all_chunks] + print("Creating embedding provider...") + embedder = EmbeddingProvider() + print(f" dim={embedder.dim}") + + print("Embedding chunks...") + all_embeddings = embedder.embed(all_texts) + + # Build LanceDB tables + INDEX_DIR.mkdir(parents=True, exist_ok=True) + db = lancedb.connect(str(INDEX_DIR)) + + # Separate code vs doc records by index (code_chunks come first in all_chunks) + n_code = len(code_chunks) + code_records = [] + doc_records = [] + for i, (chunk, emb) in enumerate(zip(all_chunks, all_embeddings)): + record = { + "text": chunk["text"], + "filepath": chunk["filepath"], + "kind": chunk["kind"], + "symbol": chunk.get("symbol", ""), + "start_line": chunk.get("start_line", 0), + "end_line": chunk.get("end_line", 0), + "vector": emb, + } + if i < n_code: + code_records.append(record) + else: + doc_records.append(record) + + # Create tables (drop existing) + result = db.table_names() if hasattr(db, "table_names") else db.list_tables() + existing = result.tables if hasattr(result, "tables") else list(result) + for table_name in ("code", "docs"): + if table_name in existing: + db.drop_table(table_name) + + if code_records: + db.create_table("code", code_records) + print(f" Created 'code' table: {len(code_records)} rows") + + if doc_records: + db.create_table("docs", doc_records) + print(f" Created 'docs' table: {len(doc_records)} rows") + + elapsed = time.time() - start + print(f"Done in {elapsed:.1f}s") + + +if __name__ == "__main__": + build_index() diff --git a/.claude/tools/rag/openmc_search.py b/.claude/tools/rag/openmc_search.py new file mode 100644 index 000000000..4125ee966 --- /dev/null +++ b/.claude/tools/rag/openmc_search.py @@ -0,0 +1,202 @@ +#!/usr/bin/env python3 +"""Query the RAG vector index to find semantically related code and docs. + +This is the query-time half of the RAG pipeline (the counterpart to indexer.py, +which builds the index). All operations are local — no network calls are made +once the embedding model has been downloaded (see embeddings.py for details on +model download and caching). Given a natural-language query, it embeds the query +with the same MiniLM model +used at index time, then finds the closest chunks in the local LanceDB vector +database by cosine similarity. + +The core functions (get_db_and_embedder, search_table, format_results, +search_related) are imported by the MCP server for tool calls. The script +can also be run standalone from the command line. + +The "related file" mode works differently from a text query: it reads the +target file's chunks from the index, combines them into a synthetic query +vector, and searches for the nearest chunks from *other* files. This surfaces +files that are semantically similar to the target file. + +Usage: + openmc_search.py "query" # Search code (default) + openmc_search.py "query" --docs # Search documentation + openmc_search.py "query" --all # Search both code and docs + openmc_search.py --related src/particle.cpp # Find related code + openmc_search.py "query" --top-k 20 # Return more results +""" + +import argparse +import sys +from pathlib import Path + +# Same sys.path setup as indexer.py — needed for standalone CLI use. +TOOLS_DIR = Path(__file__).resolve().parent.parent +sys.path.insert(0, str(TOOLS_DIR / "rag")) + +OPENMC_ROOT = Path(__file__).resolve().parents[3] +CACHE_DIR = OPENMC_ROOT / ".claude" / "cache" +INDEX_DIR = CACHE_DIR / "rag_index" + + +def get_db_and_embedder(): + """Load the LanceDB database and embedding provider.""" + import lancedb + from embeddings import EmbeddingProvider + + if not INDEX_DIR.exists(): + raise FileNotFoundError( + "No RAG index found. Call openmc_rag_rebuild() to build one." + ) + + db = lancedb.connect(str(INDEX_DIR)) + + embedder = EmbeddingProvider() + return db, embedder + + +def _table_names(db): + """Return table names as a list, compatible with multiple LanceDB versions.""" + result = db.table_names() if hasattr(db, "table_names") else db.list_tables() + return result.tables if hasattr(result, "tables") else list(result) + + +def search_table(db, embedder, table_name, query, top_k): + """Search a LanceDB table with a text query.""" + if table_name not in _table_names(db): + print(f"Table '{table_name}' not found in index.", file=sys.stderr) + return [] + + table = db.open_table(table_name) + query_vec = embedder.embed_query(query) + results = table.search(query_vec).limit(top_k).to_list() + return results + + +def format_results(results, label=""): + """Format search results for display.""" + if not results: + return "No results found.\n" + + output = [] + if label: + output.append(f"=== {label} ===\n") + + for i, r in enumerate(results, 1): + filepath = r["filepath"] + start = r["start_line"] + end = r["end_line"] + kind = r["kind"] + dist = r.get("_distance", 0) + + header = f"[{i}] {filepath}:{start}-{end} ({kind}, dist={dist:.3f})" + output.append(header) + + # Show text preview (first 500 chars) + text = r["text"][:500] + if len(r["text"]) > 500: + text += "\n ..." + # Indent the text + for line in text.split("\n"): + output.append(f" {line}") + output.append("") + + return "\n".join(output) + + +def search_related(db, embedder, filepath, top_k): + """Find code related to a given file.""" + if "code" not in _table_names(db): + print("No 'code' table in index.", file=sys.stderr) + return [] + + table = db.open_table("code") + + # Normalize filepath + fp = filepath + if Path(filepath).is_absolute(): + try: + fp = str(Path(filepath).relative_to(OPENMC_ROOT)) + except ValueError: + pass + + # Get chunks from target file + try: + safe_fp = fp.replace("'", "''") + target_chunks = table.search().where( + f"filepath = '{safe_fp}'" + ).limit(50).to_list() + except Exception: + # LanceDB where clause might not work in all versions + # Fall back to fetching all and filtering + all_data = table.to_pandas() + target_rows = all_data[all_data["filepath"] == fp] + if target_rows.empty: + print(f"No chunks found for '{fp}'", file=sys.stderr) + return [] + target_chunks = target_rows.head(50).to_dict("records") + + if not target_chunks: + print(f"No chunks found for '{fp}'", file=sys.stderr) + return [] + + # Combine top chunks as the query + combined_text = " ".join(c["text"][:200] for c in target_chunks[:5]) + query_vec = embedder.embed_query(combined_text) + + # Search excluding the source file + results = table.search(query_vec).limit(top_k + 10).to_list() + # Filter out same file + results = [r for r in results if r["filepath"] != fp][:top_k] + return results + + +def main(): + parser = argparse.ArgumentParser( + description="Semantic search across OpenMC codebase and docs", + formatter_class=argparse.RawDescriptionHelpFormatter, + epilog="""examples: + %(prog)s "particle random number seed initialization" + %(prog)s "how to define tallies" --docs + %(prog)s "weight window variance reduction" --all + %(prog)s "where is cross section data loaded" --top-k 15 + %(prog)s --related src/simulation.cpp + %(prog)s --related src/particle_restart.cpp --top-k 5""", + ) + parser.add_argument("query", nargs="?", help="Search query") + parser.add_argument("--docs", action="store_true", + help="Search documentation instead of code") + parser.add_argument("--all", action="store_true", + help="Search both code and documentation") + parser.add_argument("--related", metavar="FILE", + help="Find code related to a given file") + parser.add_argument("--top-k", type=int, default=10, + help="Number of results (default: 10)") + args = parser.parse_args() + + if not args.query and not args.related: + parser.print_help() + sys.exit(1) + + db, embedder = get_db_and_embedder() + + if args.related: + results = search_related(db, embedder, args.related, args.top_k) + print(format_results(results, f"Code related to {args.related}")) + elif args.all: + code_results = search_table( + db, embedder, "code", args.query, args.top_k) + doc_results = search_table( + db, embedder, "docs", args.query, args.top_k) + print(format_results(code_results, "Code")) + print(format_results(doc_results, "Documentation")) + elif args.docs: + results = search_table(db, embedder, "docs", args.query, args.top_k) + print(format_results(results, "Documentation")) + else: + results = search_table(db, embedder, "code", args.query, args.top_k) + print(format_results(results, "Code")) + + +if __name__ == "__main__": + main() diff --git a/.claude/tools/requirements.txt b/.claude/tools/requirements.txt new file mode 100644 index 000000000..bd5d38d6c --- /dev/null +++ b/.claude/tools/requirements.txt @@ -0,0 +1,8 @@ +# MCP server +mcp>=1.0.0 + +# Vector database +lancedb>=0.15.0 + +# Embeddings (local, no API key) +sentence-transformers>=2.7.0 diff --git a/.claude/tools/start_server.sh b/.claude/tools/start_server.sh new file mode 100755 index 000000000..c111dd73e --- /dev/null +++ b/.claude/tools/start_server.sh @@ -0,0 +1,34 @@ +#!/bin/bash +# Bootstrap the Python venv (if needed) and start the OpenMC MCP server. +set -e + +SCRIPT_DIR="$(cd "$(dirname "$0")" && pwd)" +CACHE_DIR="$(dirname "$SCRIPT_DIR")/cache" +VENV_DIR="$CACHE_DIR/.venv" +SENTINEL="$VENV_DIR/.installed" + +if ! command -v python3 >/dev/null 2>&1; then + echo "Error: python3 not found on PATH." >&2 + exit 1 +fi + +if ! python3 -c 'import sys; assert sys.version_info >= (3,12)' 2>/dev/null; then + echo "Error: Python 3.12+ is required." >&2 + exit 1 +fi + +if [ ! -f "$SENTINEL" ]; then + rm -rf "$VENV_DIR" + mkdir -p "$CACHE_DIR" + python3 -m venv "$VENV_DIR" + + if ! "$VENV_DIR/bin/pip" install -q -r "$SCRIPT_DIR/requirements.txt"; then + echo "Error: pip install failed. Remove $VENV_DIR and retry." >&2 + rm -rf "$VENV_DIR" + exit 1 + fi + + touch "$SENTINEL" +fi + +exec "$VENV_DIR/bin/python" "$SCRIPT_DIR/openmc_mcp_server.py" diff --git a/.gitignore b/.gitignore index 780059f30..dd8dfb14a 100644 --- a/.gitignore +++ b/.gitignore @@ -104,5 +104,8 @@ CMakeSettings.json # Visual Studio Code configuration files .vscode/ +# Claude Code agent tools (cached/generated artifacts) +.claude/cache/ + # Python pickle files *.pkl diff --git a/.mcp.json b/.mcp.json new file mode 100644 index 000000000..bdfaa538e --- /dev/null +++ b/.mcp.json @@ -0,0 +1,9 @@ +{ + "mcpServers": { + "openmc-code-tools": { + "type": "stdio", + "command": "bash", + "args": [".claude/tools/start_server.sh"] + } + } +} diff --git a/AGENTS.md b/AGENTS.md index dce32d0e4..19abba7d9 100644 --- a/AGENTS.md +++ b/AGENTS.md @@ -42,6 +42,56 @@ OpenMC uses a git flow branching model with two primary branches: When reviewing code changes in this repository, use the `reviewing-openmc-code` skill. +## Codebase Navigation Tools + +Two MCP tools are registered in `.mcp.json` at the repo root and appear +automatically in any MCP-capable agent session. + +**`openmc_rag_search`** — Semantic search across the codebase (C++, Python, RST +docs). Finds code by meaning, not just text match. Surfaces related code across +subsystems even when naming differs (e.g., "particle RNG seeding" finds code +across transport, restart, and random ray modes — files you would never find +with `grep "particle seed"`). The index uses a small 22M-param embedding model +(384-dim). Phrase-level natural-language queries work much better than single +keywords or symbol names. + +**`openmc_rag_rebuild`** — Rebuild the RAG vector index. Call after pulling new +code or switching branches. The first RAG search of each session will report +the index status and ask whether to rebuild — you can also call this explicitly. + +### Why RAG matters + +OpenMC is large enough that changes in one subsystem can silently break +invariants that distant subsystems depend on — and those distant files often +use different naming, so grep won't find them. The RAG search finds code by +meaning, surfacing files you wouldn't have thought to open. + +An agent reviewed a large OpenMC PR without RAG. It found 1 of 11 serious +bugs. Its post-mortem: + +> **I treated the diff as a closed system.** I verified internal consistency of +> the changed code obsessively, but never built a global understanding of how +> the changed code fits into the wider codebase. The diff altered assumptions +> that code elsewhere silently relied on — but I couldn't see that because I +> never looked beyond the diff. I couldn't see the forest for the trees. +> +> **Why I resisted RAG:** Overconfidence. My internal model was "I can see the +> diff, I understand the data structures, I can trace the logic." The diff felt +> self-contained. RAG felt like it would return noisy results about tangentially +> related code. But in a codebase this large, changes in one subsystem can +> quietly break invariants that distant subsystems depend on — and you need +> global awareness to foresee that. +> +> **In the post-mortem**, I re-ran the RAG queries I should have run during the +> review. They directly surfaced the files containing the bugs I missed — files +> I never thought to open because they weren't in the diff. + +The takeaway: when reviewing or modifying code, ask yourself "what else in this +codebase might depend on the behavior I'm changing?" If you aren't sure, that's +a good time for a RAG query. It won't replace the grep-based investigation you +should already be doing — but it can surface files you wouldn't have thought to +open. + ### Workflow for contributors 1. Create a feature/bugfix branch off `develop` diff --git a/CLAUDE.md b/CLAUDE.md new file mode 100644 index 000000000..9538b5ddc --- /dev/null +++ b/CLAUDE.md @@ -0,0 +1,14 @@ +## OpenMC Codebase Tools + +Read the FULL `AGENTS.md` in this directory before starting work. It contains +project context, coding conventions, and documentation of the RAG search tools +registered in `.mcp.json`. + +### Claude Code-specific: first-call behavior + +The first `openmc_rag_search` call of each session returns an index status +message instead of search results. When this happens, you MUST use the +`AskUserQuestion` tool to present the rebuild/use-existing choice to the user. +Do not ask conversationally — always use the widget. Do not skip this step even +if the index looks current — the user may have uncommitted changes that warrant +a rebuild. diff --git a/docs/source/devguide/agentic-tools.rst b/docs/source/devguide/agentic-tools.rst new file mode 100644 index 000000000..fed377cc0 --- /dev/null +++ b/docs/source/devguide/agentic-tools.rst @@ -0,0 +1,104 @@ +.. _devguide_agentic_tools: + +=========================== +Agentic Development Tools +=========================== + +OpenMC ships a set of tools designed for AI coding agents (such as +`Claude Code`_) that agents can use to navigate and understand the codebase. + +.. _Claude Code: https://claude.ai/code + +Motivation +---------- + +Agentic tools like Claude Code are skilled at using grep to navigate and +understand large code bases. However, grep can only find exact text matches — +it cannot discover code that is *conceptually* related but uses different +naming. Without a "global view" of the codebase that a human developer will +build up over time, the agent is generally blind to any file it hasn't +tokenized fully. While it can grep to see who else calls a function, it +remains blind if other areas might be related but not share identical naming +conventions. + +This problem is mitigated somewhat by using a model with a longer context +window. OpenMC has somewhere around ~1 million tokens of C++ and ~1 million +tokens of python. While Claude Code in early 2026 only has a context window +of 200k tokens, beta versions have extended context windows of 1M tokens, +and it's not unreasonable to assume that models may be available in the near +future that greatly exceed these limits. + +However, even assuming the entire repository can be fit within a context +window, there are several downsides to doing this. +`Model performance degrades significantly as context size increases`_. +Benchmark results are +greatly improved if the model has less garbage to pick through. Additionally, API usage +is typically billed as tokens in/out per turn. As the context file +grows these costs become much larger. As such, there is still significant +motivation to solving the above problem, so as to ensure only relevant +information is drawn into context so as to maximize model performance and +minimize costs. + +Setup +----- + +The tools are registered as an `MCP (Model Context Protocol)`_ server in +``.mcp.json`` at the repository root. AI agents that support MCP (such as +Claude Code) discover them automatically on session start. The underlying +Python scripts can also be run directly from the command line. + +All tools run entirely locally — no API keys or external service accounts are +required. Python dependencies are installed automatically into an isolated +virtual environment at ``.claude/cache/.venv/`` on first use. + +.. _Model performance degrades significantly as context size increases: https://www.anthropic.com/news/claude-opus-4-6 +.. _MCP (Model Context Protocol): https://modelcontextprotocol.io + +RAG Semantic Search +------------------- + +The RAG (Retrieval-Augmented Generation) semantic search addresses this +problem — it finds code by meaning, not just text match, surfacing related code +across subsystems that ``grep`` would miss entirely. Two MCP tools are provided: + +- **openmc_rag_search** — Given a natural-language query, returns the most + relevant code chunks with file paths, line numbers, and a preview. Can search + code, documentation, or both. Can also find code related to a given file. +- **openmc_rag_rebuild** — Rebuilds the search index. Should be called after + pulling new code or switching branches. + +How it works +^^^^^^^^^^^^ + +The search pipeline runs entirely on your local CPU: + +1. **Chunking.** All C++, Python, and RST files are split into overlapping + fixed-size windows (~1000 characters, 25% overlap). This ensures every line + of code appears in at least one chunk and most lines appear in two. + +2. **Embedding.** Each chunk is embedded into a 384-dimensional vector using + the `all-MiniLM-L6-v2`_ sentence-transformer model (22 million parameters). + This model runs on CPU with no GPU required. No API key is needed — the + model weights are downloaded once from Hugging Face and cached locally. + +3. **Indexing.** The vectors are stored in a local LanceDB_ database on disk. + Building the full index takes approximately 5 minutes on a machine with + 10 CPU cores. The index is stored in ``.claude/cache/rag_index/`` and + persists across sessions. + +4. **Searching.** Your query is embedded using the same model, and the closest + chunks are retrieved by vector similarity. Results include the file path, + line range, file type, similarity distance, and a text preview. + +.. _all-MiniLM-L6-v2: https://huggingface.co/sentence-transformers/all-MiniLM-L6-v2 +.. _LanceDB: https://lancedb.com + +Requirements +^^^^^^^^^^^^ + +No system dependencies beyond **Python 3.12+** with ``pip``. An internet +connection is required on first use to download the Python packages and +embedding model weights; subsequent runs are fully offline. The Python packages +(``sentence-transformers``, ``lancedb``) and their dependencies (including +PyTorch, ~2GB) are installed automatically into an isolated virtual environment +on first use. diff --git a/docs/source/devguide/index.rst b/docs/source/devguide/index.rst index 2e131e094..53b9f5853 100644 --- a/docs/source/devguide/index.rst +++ b/docs/source/devguide/index.rst @@ -14,6 +14,7 @@ other related topics. contributing workflow + agentic-tools styleguide policies tests From 60d1dfba7f6e3faec2e985aec63de4a1b39bc253 Mon Sep 17 00:00:00 2001 From: Ethan Peterson Date: Fri, 3 Apr 2026 17:27:39 -0400 Subject: [PATCH 306/373] Refactor form_matrix method on depletion chain class (#3892) Co-authored-by: Paul Romano --- openmc/deplete/chain.py | 241 +++++++++++++++---------- tests/unit_tests/test_deplete_chain.py | 23 +++ 2 files changed, 171 insertions(+), 93 deletions(-) diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 689546b86..514f8ed22 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -269,6 +269,7 @@ class Chain: self.reactions = [] self.nuclide_dict = {} self._fission_yields = None + self._decay_matrix = None def __contains__(self, nuclide): return nuclide in self.nuclide_dict @@ -604,8 +605,147 @@ class Chain: out[nuc.name] = dict(yield_obj) return out + @property + def decay_matrix(self): + """Sparse CSC decay transmutation matrix. + + Contains only terms from radioactive decay: diagonal loss terms + and off-diagonal gain terms (branching ratios, alpha/proton + production). Independent of reaction rates, so computed once and + cached. + + See Also + -------- + :meth:`form_rxn_matrix`, :meth:`form_matrix` + """ + if self._decay_matrix is None: + n = len(self) + rows, cols, vals = [], [], [] + + def setval(i, j, val): + rows.append(i) + cols.append(j) + vals.append(val) + + for i, nuc in enumerate(self.nuclides): + # Loss from radioactive decay + if nuc.half_life is not None: + decay_constant = math.log(2) / nuc.half_life + if decay_constant != 0.0: + setval(i, i, -decay_constant) + + # Gain from radioactive decay + if nuc.n_decay_modes != 0: + for decay_type, target, branching_ratio in nuc.decay_modes: + branch_val = branching_ratio * decay_constant + + # Allow for total annihilation for debug purposes + if branch_val != 0.0: + if target is not None: + k = self.nuclide_dict[target] + setval(k, i, branch_val) + + # Produce alphas and protons from decay + if 'alpha' in decay_type: + k = self.nuclide_dict.get('He4') + if k is not None: + count = decay_type.count('alpha') + setval(k, i, count * branch_val) + elif 'p' in decay_type: + k = self.nuclide_dict.get('H1') + if k is not None: + count = decay_type.count('p') + setval(k, i, count * branch_val) + + self._decay_matrix = csc_array((vals, (rows, cols)), shape=(n, n)) + return self._decay_matrix + + def form_rxn_matrix(self, rates, fission_yields=None): + """Form the reaction-rate portion of the transmutation matrix. + + Builds only the terms that depend on reaction rates: transmutation + reactions and fission product yields. Does not include radioactive + decay terms (see :attr:`decay_matrix`). + + Parameters + ---------- + rates : numpy.ndarray + 2D array indexed by (nuclide, reaction) + fission_yields : dict, optional + Option to use a custom set of fission yields. Expected + to be of the form ``{parent : {product : f_yield}}`` + with string nuclide names for ``parent`` and ``product``, + and ``f_yield`` as the respective fission yield + + Returns + ------- + scipy.sparse.csc_array + Sparse matrix representing reaction-rate terms. + + See Also + -------- + :attr:`decay_matrix`, :meth:`form_matrix` + """ + reactions = set() + n = len(self) + + # Accumulate indices/values and then create the matrix at the end to + # avoid expensive index checks scipy otherwise does. + rows, cols, vals = [], [], [] + + def setval(i, j, val): + rows.append(i) + cols.append(j) + vals.append(val) + + if fission_yields is None: + fission_yields = self.get_default_fission_yields() + + for i, nuc in enumerate(self.nuclides): + if nuc.name not in rates.index_nuc: + continue + + nuc_ind = rates.index_nuc[nuc.name] + nuc_rates = rates[nuc_ind, :] + + for r_type, target, _, br in nuc.reactions: + r_id = rates.index_rx[r_type] + path_rate = nuc_rates[r_id] + + # Loss term -- make sure we only count loss once for + # reactions with branching ratios + if r_type not in reactions: + reactions.add(r_type) + if path_rate != 0.0: + setval(i, i, -path_rate) + + # Gain term; allow for total annihilation for debug purposes + if r_type != 'fission': + if target is not None and path_rate != 0.0: + k = self.nuclide_dict[target] + setval(k, i, path_rate * br) + + # Determine light nuclide production, e.g., (n,d) should + # produce H2 + light_nucs = REACTIONS[r_type].secondaries + for light_nuc in light_nucs: + k = self.nuclide_dict.get(light_nuc) + if k is not None: + setval(k, i, path_rate * br) + + else: + for product, y in fission_yields[nuc.name].items(): + yield_val = y * path_rate + if yield_val != 0.0: + k = self.nuclide_dict[product] + setval(k, i, yield_val) + + reactions.clear() + + return csc_array((vals, (rows, cols)), shape=(n, n)) + def form_matrix(self, rates, fission_yields=None): - """Forms depletion matrix. + """Form the full transmutation matrix (decay + reactions). Parameters ---------- @@ -624,96 +764,10 @@ class Chain: See Also -------- + :attr:`decay_matrix`, :meth:`form_rxn_matrix`, :meth:`get_default_fission_yields` """ - reactions = set() - - n = len(self) - - # we accumulate indices and value entries for everything and create the matrix - # in one step at the end to avoid expensive index checks scipy otherwise does. - rows, cols, vals = [], [], [] - def setval(i, j, val): - rows.append(i) - cols.append(j) - vals.append(val) - - if fission_yields is None: - fission_yields = self.get_default_fission_yields() - - for i, nuc in enumerate(self.nuclides): - # Loss from radioactive decay - if nuc.half_life is not None: - decay_constant = math.log(2) / nuc.half_life - if decay_constant != 0.0: - setval(i, i, -decay_constant) - - # Gain from radioactive decay - if nuc.n_decay_modes != 0: - for decay_type, target, branching_ratio in nuc.decay_modes: - branch_val = branching_ratio * decay_constant - - # Allow for total annihilation for debug purposes - if branch_val != 0.0: - if target is not None: - k = self.nuclide_dict[target] - setval(k, i, branch_val) - - # Produce alphas and protons from decay - if 'alpha' in decay_type: - k = self.nuclide_dict.get('He4') - if k is not None: - count = decay_type.count('alpha') - setval(k, i, count * branch_val) - elif 'p' in decay_type: - k = self.nuclide_dict.get('H1') - if k is not None: - count = decay_type.count('p') - setval(k, i, count * branch_val) - - if nuc.name in rates.index_nuc: - # Extract all reactions for this nuclide in this cell - nuc_ind = rates.index_nuc[nuc.name] - nuc_rates = rates[nuc_ind, :] - - for r_type, target, _, br in nuc.reactions: - # Extract reaction index, and then final reaction rate - r_id = rates.index_rx[r_type] - path_rate = nuc_rates[r_id] - - # Loss term -- make sure we only count loss once for - # reactions with branching ratios - if r_type not in reactions: - reactions.add(r_type) - if path_rate != 0.0: - setval(i, i, -path_rate) - - # Gain term; allow for total annihilation for debug purposes - if r_type != 'fission': - if target is not None and path_rate != 0.0: - k = self.nuclide_dict[target] - setval(k, i, path_rate * br) - - # Determine light nuclide production, e.g., (n,d) should - # produce H2 - light_nucs = REACTIONS[r_type].secondaries - for light_nuc in light_nucs: - k = self.nuclide_dict.get(light_nuc) - if k is not None: - setval(k, i, path_rate * br) - - else: - for product, y in fission_yields[nuc.name].items(): - yield_val = y * path_rate - if yield_val != 0.0: - k = self.nuclide_dict[product] - setval(k, i, yield_val) - - # Clear set of reactions - reactions.clear() - - # Return CSC representation instead of DOK - return csc_array((vals, (rows, cols)), shape=(n, n)) + return self.decay_matrix + self.form_rxn_matrix(rates, fission_yields) def add_redox_term(self, matrix, buffer, oxidation_states): r"""Adds a redox term to the depletion matrix from data contained in @@ -807,7 +861,7 @@ class Chain: # Use DOK as intermediate representation n = len(self) matrix = dok_array((n, n)) - + check_type("mats", mats, (tuple, str)) if not isinstance(mats, str): check_type("mats", mats, tuple, str) @@ -816,8 +870,8 @@ class Chain: else: mat = mats dest_mat = None - - # Build transfer term + + # Build transfer term components = tr_rates.get_components(mat, current_timestep, dest_mat) for i, nuc in enumerate(self.nuclides): @@ -829,7 +883,7 @@ class Chain: else: continue matrix[i, i] = sum(tr_rates.get_external_rate(mat, key, current_timestep, dest_mat)) - + # Return CSC instead of DOK return matrix.tocsc() @@ -1363,6 +1417,7 @@ def _get_chain( def _invalidate_chain_cache(chain): """Invalidate the cache for a specific Chain (when it is modifed).""" + chain._decay_matrix = None if hasattr(chain, '_xml_path'): # Remove all entries with the same path as self._xml_path for key in list(_CHAIN_CACHE.keys()): diff --git a/tests/unit_tests/test_deplete_chain.py b/tests/unit_tests/test_deplete_chain.py index e90b61022..ef8cb9ef2 100644 --- a/tests/unit_tests/test_deplete_chain.py +++ b/tests/unit_tests/test_deplete_chain.py @@ -246,6 +246,29 @@ def test_form_matrix(simple_chain): assert new_mat[r, c] == mat[r, c] +def test_decay_matrix(simple_chain): + """Test that decay_matrix contains only radioactive decay terms.""" + # Nuclide order: H1(0), A(1), B(2), C(3) + decay_A = log(2) / 2.36520E+04 + decay_B = log(2) / 3.29040E+04 + + expected = np.zeros((4, 4)) + expected[1, 1] = -decay_A # Loss: A decays + expected[2, 1] = decay_A * 0.6 # A -> B (branching ratio 0.6) + expected[3, 1] = decay_A * 0.4 # A -> C (branching ratio 0.4) + expected[1, 2] = decay_B # B -> A (branching ratio 1.0) + expected[2, 2] = -decay_B # Loss: B decays + + assert np.allclose(expected, simple_chain.decay_matrix.toarray()) + + +def test_decay_matrix_cached(simple_chain): + """Test that decay_matrix is lazily computed and returns the same object.""" + m1 = simple_chain.decay_matrix + m2 = simple_chain.decay_matrix + assert m1 is m2 + + def test_getitem(): """Test nuc_by_ind converter function.""" chain = Chain() From efc542825eae13738649e77496f042966cc963c8 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Sat, 4 Apr 2026 23:32:51 +0300 Subject: [PATCH 307/373] Add the ability to tally microscopic cross sections in void materials with tracklength estimator (#3771) Co-authored-by: Jonathan Shimwell Co-authored-by: Paul Romano --- src/tallies/tally_scoring.cpp | 56 +++++++++++++++++------------------ tests/unit_tests/test_void.py | 42 ++++++++++++++++++++++++++ 2 files changed, 69 insertions(+), 29 deletions(-) create mode 100644 tests/unit_tests/test_void.py diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index d5af99382..5dcd07331 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -2436,24 +2436,22 @@ void score_tracklength_tally_general( if (p.material() != MATERIAL_VOID) { const auto& mat = model::materials[p.material()]; auto j = mat->mat_nuclide_index_[i_nuclide]; - if (j == C_NONE) { - // Determine log union grid index - if (i_log_union == C_NONE) { - int neutron = ParticleType::neutron().transport_index(); - i_log_union = std::log(p.E() / data::energy_min[neutron]) / - simulation::log_spacing; - } - - // Update micro xs cache - if (!tally.multiply_density()) { - p.update_neutron_xs(i_nuclide, i_log_union); - atom_density = 1.0; - } - } else { - atom_density = tally.multiply_density() - ? mat->atom_density(j, p.density_mult()) - : 1.0; + if (j != C_NONE) + atom_density = mat->atom_density(j, p.density_mult()); + } + if (atom_density > 0) { + if (!tally.multiply_density()) + atom_density = 1.0; + } else if (!tally.multiply_density()) { + // Determine log union grid index + if (i_log_union == C_NONE) { + int neutron = ParticleType::neutron().transport_index(); + i_log_union = std::log(p.E() / data::energy_min[neutron]) / + simulation::log_spacing; } + // Update micro xs cache + p.update_neutron_xs(i_nuclide, i_log_union); + atom_density = 1.0; } } @@ -2565,25 +2563,25 @@ void score_collision_tally(Particle& p) double atom_density = 0.; if (i_nuclide >= 0) { - const auto& mat = model::materials[p.material()]; - auto j = mat->mat_nuclide_index_[i_nuclide]; - if (j == C_NONE) { + if (p.material() != MATERIAL_VOID) { + const auto& mat = model::materials[p.material()]; + auto j = mat->mat_nuclide_index_[i_nuclide]; + if (j != C_NONE) + atom_density = mat->atom_density(j, p.density_mult()); + } + if (atom_density > 0) { + if (!tally.multiply_density()) + atom_density = 1.0; + } else if (!tally.multiply_density()) { // Determine log union grid index if (i_log_union == C_NONE) { int neutron = ParticleType::neutron().transport_index(); i_log_union = std::log(p.E() / data::energy_min[neutron]) / simulation::log_spacing; } - // Update micro xs cache - if (!tally.multiply_density()) { - p.update_neutron_xs(i_nuclide, i_log_union); - atom_density = 1.0; - } - } else { - atom_density = tally.multiply_density() - ? mat->atom_density(j, p.density_mult()) - : 1.0; + p.update_neutron_xs(i_nuclide, i_log_union); + atom_density = 1.0; } } diff --git a/tests/unit_tests/test_void.py b/tests/unit_tests/test_void.py new file mode 100644 index 000000000..8713d4b0b --- /dev/null +++ b/tests/unit_tests/test_void.py @@ -0,0 +1,42 @@ +import numpy as np +import openmc +import pytest + + +@pytest.fixture +def empty_sphere(): + openmc.reset_auto_ids() + model = openmc.Model() + surf = openmc.Sphere(r=10, boundary_type='vacuum') + cell = openmc.Cell(region=-surf) + model.geometry = openmc.Geometry([cell]) + + model.settings.run_mode = 'fixed source' + model.settings.batches = 3 + model.settings.particles = 1000 + + tally = openmc.Tally() + tally.scores = ['total', 'elastic'] + tally.nuclides = ['U235'] + tally.multiply_density = False + model.tallies.append(tally) + + return model + + +def test_equivalent_microxs(empty_sphere, run_in_tmpdir): + sp_file = empty_sphere.run() + with openmc.StatePoint(sp_file) as sp: + tally1 = sp.tallies[1] + + mat = openmc.Material() + mat.add_nuclide('H1', 1e-16) + + empty_sphere.geometry.get_all_cells()[1].fill = mat + + sp_file = empty_sphere.run() + with openmc.StatePoint(sp_file) as sp: + tally2 = sp.tallies[1] + + assert np.isclose(tally1.mean.sum(), tally2.mean.sum(), rtol=1e-10, atol=0) + assert tally1.mean.sum() > 0 From 542f949fa0a76df81aa9de7beb6f084ad5815a02 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Sat, 4 Apr 2026 22:53:50 +0200 Subject: [PATCH 308/373] Use local variable to avoid attribute lookup in form_rxn_matrix loop (#3884) Co-authored-by: Perry Co-authored-by: Paul Romano --- openmc/deplete/chain.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 514f8ed22..97ec8d961 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -701,15 +701,19 @@ class Chain: if fission_yields is None: fission_yields = self.get_default_fission_yields() + # Save local variables to avoid attribute lookups in loop + index_nuc = rates.index_nuc + index_rx = rates.index_rx + for i, nuc in enumerate(self.nuclides): - if nuc.name not in rates.index_nuc: + if nuc.name not in index_nuc: continue - nuc_ind = rates.index_nuc[nuc.name] + nuc_ind = index_nuc[nuc.name] nuc_rates = rates[nuc_ind, :] for r_type, target, _, br in nuc.reactions: - r_id = rates.index_rx[r_type] + r_id = index_rx[r_type] path_rate = nuc_rates[r_id] # Loss term -- make sure we only count loss once for From 23e8a11102aca7f22a341fd41b57a2bce86f74d4 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Sun, 5 Apr 2026 14:04:34 -0500 Subject: [PATCH 309/373] Update versions of several GHA Actions (#3913) --- .github/workflows/ci.yml | 10 +++++----- .../dockerhub-publish-release-dagmc-libmesh.yml | 5 +++-- .github/workflows/dockerhub-publish-release-dagmc.yml | 7 ++++--- .../workflows/dockerhub-publish-release-libmesh.yml | 5 +++-- .github/workflows/dockerhub-publish-release.yml | 7 ++++--- .github/workflows/format-check.yml | 2 +- 6 files changed, 20 insertions(+), 16 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 3e232dce0..b8c14279b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -27,10 +27,10 @@ jobs: source_changed: ${{ steps.filter.outputs.source_changed }} steps: - name: Check out the repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 - name: Examine changed files id: filter - uses: dorny/paths-filter@668c092af3649c4b664c54e4b704aa46782f6f7c # latest master commit, not released yet + uses: dorny/paths-filter@v4 with: filters: | source_changed: @@ -102,12 +102,12 @@ jobs: cmake-version: '3.31' - name: Checkout repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: fetch-depth: 0 - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v5 + uses: actions/setup-python@v6 with: python-version: ${{ matrix.python-version }} @@ -158,7 +158,7 @@ jobs: openmc -v - name: cache-xs - uses: actions/cache@v4 + uses: actions/cache@v5 with: path: | ~/nndc_hdf5 diff --git a/.github/workflows/dockerhub-publish-release-dagmc-libmesh.yml b/.github/workflows/dockerhub-publish-release-dagmc-libmesh.yml index db62bb53e..26de24e59 100644 --- a/.github/workflows/dockerhub-publish-release-dagmc-libmesh.yml +++ b/.github/workflows/dockerhub-publish-release-dagmc-libmesh.yml @@ -2,13 +2,14 @@ name: dockerhub-publish-release-dagmc-libmesh on: push: - tags: 'v*.*.*' + tags: + - 'v*.*.*' jobs: main: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@v6 - name: Set env run: echo "RELEASE_VERSION=${GITHUB_REF#refs/*/}" >> $GITHUB_ENV - diff --git a/.github/workflows/dockerhub-publish-release-dagmc.yml b/.github/workflows/dockerhub-publish-release-dagmc.yml index de9593782..4a6c5ff26 100644 --- a/.github/workflows/dockerhub-publish-release-dagmc.yml +++ b/.github/workflows/dockerhub-publish-release-dagmc.yml @@ -2,13 +2,14 @@ name: dockerhub-publish-release-dagmc on: push: - tags: 'v*.*.*' + tags: + - 'v*.*.*' jobs: main: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@v6 - name: Set env run: echo "RELEASE_VERSION=${GITHUB_REF#refs/*/}" >> $GITHUB_ENV - @@ -19,7 +20,7 @@ jobs: uses: docker/setup-buildx-action@v3 - name: Login to DockerHub - uses: docker/login-action@v3 + uses: docker/login-action@v3 with: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} diff --git a/.github/workflows/dockerhub-publish-release-libmesh.yml b/.github/workflows/dockerhub-publish-release-libmesh.yml index e8ea98aeb..f3194833f 100644 --- a/.github/workflows/dockerhub-publish-release-libmesh.yml +++ b/.github/workflows/dockerhub-publish-release-libmesh.yml @@ -2,13 +2,14 @@ name: dockerhub-publish-release-libmesh on: push: - tags: 'v*.*.*' + tags: + - 'v*.*.*' jobs: main: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@v6 - name: Set env run: echo "RELEASE_VERSION=${GITHUB_REF#refs/*/}" >> $GITHUB_ENV - diff --git a/.github/workflows/dockerhub-publish-release.yml b/.github/workflows/dockerhub-publish-release.yml index fab030192..ef9faf00c 100644 --- a/.github/workflows/dockerhub-publish-release.yml +++ b/.github/workflows/dockerhub-publish-release.yml @@ -2,13 +2,14 @@ name: dockerhub-publish-release on: push: - tags: 'v*.*.*' + tags: + - 'v*.*.*' jobs: main: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@v6 - name: Set env run: echo "RELEASE_VERSION=${GITHUB_REF#refs/*/}" >> $GITHUB_ENV - @@ -19,7 +20,7 @@ jobs: uses: docker/setup-buildx-action@v3 - name: Login to DockerHub - uses: docker/login-action@v3 + uses: docker/login-action@v3 with: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} diff --git a/.github/workflows/format-check.yml b/.github/workflows/format-check.yml index ddb29be5a..7d7d46ed9 100644 --- a/.github/workflows/format-check.yml +++ b/.github/workflows/format-check.yml @@ -22,7 +22,7 @@ jobs: contents: read pull-requests: write steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@v6 - uses: cpp-linter/cpp-linter-action@v2 id: linter env: From 1eb368bbd229173b7e1d63e40ac31058c6f29ea2 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 9 Apr 2026 02:31:27 -0500 Subject: [PATCH 310/373] Pin NJOY version in CI to 2016.78 (#3917) --- tools/ci/gha-install-njoy.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/ci/gha-install-njoy.sh b/tools/ci/gha-install-njoy.sh index 8255ffea8..168fcd4a7 100755 --- a/tools/ci/gha-install-njoy.sh +++ b/tools/ci/gha-install-njoy.sh @@ -1,7 +1,7 @@ #!/bin/bash set -ex cd $HOME -git clone https://github.com/njoy/NJOY2016 +git clone -b 2016.78 https://github.com/njoy/NJOY2016 cd NJOY2016 mkdir build && cd build cmake -Dstatic=on .. && make 2>/dev/null && sudo make install From fd1bc26af0375f00a51cc5ca094471bb06f66006 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 9 Apr 2026 15:13:18 -0500 Subject: [PATCH 311/373] Pin NJOY version in Dockerfile (#3920) --- .github/workflows/dockerhub-publish-dagmc-libmesh.yml | 3 ++- .github/workflows/dockerhub-publish-dagmc.yml | 5 +++-- .github/workflows/dockerhub-publish-dev.yml | 5 +++-- .../workflows/dockerhub-publish-develop-dagmc-libmesh.yml | 5 +++-- .github/workflows/dockerhub-publish-develop-dagmc.yml | 5 +++-- .github/workflows/dockerhub-publish-develop-libmesh.yml | 5 +++-- .github/workflows/dockerhub-publish-libmesh.yml | 5 +++-- .github/workflows/dockerhub-publish.yml | 5 +++-- Dockerfile | 3 ++- 9 files changed, 25 insertions(+), 16 deletions(-) diff --git a/.github/workflows/dockerhub-publish-dagmc-libmesh.yml b/.github/workflows/dockerhub-publish-dagmc-libmesh.yml index 813596953..e3e476150 100644 --- a/.github/workflows/dockerhub-publish-dagmc-libmesh.yml +++ b/.github/workflows/dockerhub-publish-dagmc-libmesh.yml @@ -2,7 +2,8 @@ name: dockerhub-publish-latest-dagmc-libmesh on: push: - branches: master + branches: + - master jobs: main: diff --git a/.github/workflows/dockerhub-publish-dagmc.yml b/.github/workflows/dockerhub-publish-dagmc.yml index 6757f7727..317cfc0e8 100644 --- a/.github/workflows/dockerhub-publish-dagmc.yml +++ b/.github/workflows/dockerhub-publish-dagmc.yml @@ -2,7 +2,8 @@ name: dockerhub-publish-latest-dagmc on: push: - branches: master + branches: + - master jobs: main: @@ -16,7 +17,7 @@ jobs: uses: docker/setup-buildx-action@v3 - name: Login to DockerHub - uses: docker/login-action@v3 + uses: docker/login-action@v3 with: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} diff --git a/.github/workflows/dockerhub-publish-dev.yml b/.github/workflows/dockerhub-publish-dev.yml index 7a81363a7..7c78c6c99 100644 --- a/.github/workflows/dockerhub-publish-dev.yml +++ b/.github/workflows/dockerhub-publish-dev.yml @@ -2,7 +2,8 @@ name: dockerhub-publish-develop on: push: - branches: develop + branches: + - develop jobs: main: @@ -16,7 +17,7 @@ jobs: uses: docker/setup-buildx-action@v3 - name: Login to DockerHub - uses: docker/login-action@v3 + uses: docker/login-action@v3 with: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} diff --git a/.github/workflows/dockerhub-publish-develop-dagmc-libmesh.yml b/.github/workflows/dockerhub-publish-develop-dagmc-libmesh.yml index a219f2a91..33a3a3b06 100644 --- a/.github/workflows/dockerhub-publish-develop-dagmc-libmesh.yml +++ b/.github/workflows/dockerhub-publish-develop-dagmc-libmesh.yml @@ -2,7 +2,8 @@ name: dockerhub-publish-develop-dagmc-libmesh on: push: - branches: develop + branches: + - develop jobs: main: @@ -16,7 +17,7 @@ jobs: uses: docker/setup-buildx-action@v3 - name: Login to DockerHub - uses: docker/login-action@v3 + uses: docker/login-action@v3 with: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} diff --git a/.github/workflows/dockerhub-publish-develop-dagmc.yml b/.github/workflows/dockerhub-publish-develop-dagmc.yml index a901b8d3f..1d6051a70 100644 --- a/.github/workflows/dockerhub-publish-develop-dagmc.yml +++ b/.github/workflows/dockerhub-publish-develop-dagmc.yml @@ -2,7 +2,8 @@ name: dockerhub-publish-develop-dagmc on: push: - branches: develop + branches: + - develop jobs: main: @@ -16,7 +17,7 @@ jobs: uses: docker/setup-buildx-action@v3 - name: Login to DockerHub - uses: docker/login-action@v3 + uses: docker/login-action@v3 with: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} diff --git a/.github/workflows/dockerhub-publish-develop-libmesh.yml b/.github/workflows/dockerhub-publish-develop-libmesh.yml index 22e9aa68f..2c53636bd 100644 --- a/.github/workflows/dockerhub-publish-develop-libmesh.yml +++ b/.github/workflows/dockerhub-publish-develop-libmesh.yml @@ -2,7 +2,8 @@ name: dockerhub-publish-develop-libmesh on: push: - branches: develop + branches: + - develop jobs: main: @@ -16,7 +17,7 @@ jobs: uses: docker/setup-buildx-action@v3 - name: Login to DockerHub - uses: docker/login-action@v3 + uses: docker/login-action@v3 with: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} diff --git a/.github/workflows/dockerhub-publish-libmesh.yml b/.github/workflows/dockerhub-publish-libmesh.yml index 843ce0f6f..12fbfa579 100644 --- a/.github/workflows/dockerhub-publish-libmesh.yml +++ b/.github/workflows/dockerhub-publish-libmesh.yml @@ -2,7 +2,8 @@ name: dockerhub-publish-latest-libmesh on: push: - branches: master + branches: + - master jobs: main: @@ -16,7 +17,7 @@ jobs: uses: docker/setup-buildx-action@v3 - name: Login to DockerHub - uses: docker/login-action@v3 + uses: docker/login-action@v3 with: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} diff --git a/.github/workflows/dockerhub-publish.yml b/.github/workflows/dockerhub-publish.yml index fd51a9fa7..a5c8f711b 100644 --- a/.github/workflows/dockerhub-publish.yml +++ b/.github/workflows/dockerhub-publish.yml @@ -2,7 +2,8 @@ name: dockerhub-publish-latest on: push: - branches: master + branches: + - master jobs: main: @@ -16,7 +17,7 @@ jobs: uses: docker/setup-buildx-action@v3 - name: Login to DockerHub - uses: docker/login-action@v3 + uses: docker/login-action@v3 with: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} diff --git a/Dockerfile b/Dockerfile index 67cd37c59..688e5a370 100644 --- a/Dockerfile +++ b/Dockerfile @@ -53,6 +53,7 @@ ENV LIBMESH_REPO='https://github.com/libMesh/libmesh' ENV LIBMESH_INSTALL_DIR=$HOME/LIBMESH # NJOY variables +ENV NJOY_TAG='2016.78' ENV NJOY_REPO='https://github.com/njoy/NJOY2016' # Setup environment variables for Docker image @@ -78,7 +79,7 @@ RUN pip install --upgrade pip # Clone and install NJOY2016 RUN cd $HOME \ - && git clone --single-branch --depth 1 ${NJOY_REPO} \ + && git clone --single-branch -b ${NJOY_TAG} --depth 1 ${NJOY_REPO} \ && cd NJOY2016 \ && mkdir build \ && cd build \ From 36e70d8efcfb26e66301323739ac8a001fadc18e Mon Sep 17 00:00:00 2001 From: Luke Labrie-Cleary Date: Sat, 18 Apr 2026 18:01:09 +0200 Subject: [PATCH 312/373] Add Arch Linux User Repository (AUR) installation instructions to documentation (#3921) Co-authored-by: Paul Romano --- docs/source/usersguide/install.rst | 69 ++++++++++++++++++++++++++++++ 1 file changed, 69 insertions(+) diff --git a/docs/source/usersguide/install.rst b/docs/source/usersguide/install.rst index 1f9a07b80..1ef2f574b 100644 --- a/docs/source/usersguide/install.rst +++ b/docs/source/usersguide/install.rst @@ -158,6 +158,75 @@ feature can be used to access the installed packages. .. _Spack: https://spack.readthedocs.io/en/latest/ .. _setup guide: https://spack.readthedocs.io/en/latest/getting_started.html +.. _install_aur: + +------------------------------------ +Installing on Arch Linux via the AUR +------------------------------------ + +On Arch Linux and Arch-based distributions, OpenMC can be installed from the +`Arch User Repository (AUR) `_. An AUR package named +``openmc-git`` is available, which builds OpenMC directly from the latest +development sources. + +This package provides a full-featured OpenMC stack, including: + +* MPI and DAGMC-enabled OpenMC build +* User-selected nuclear data libraries +* The `CAD_to_OpenMC `_ meshing tool +* All required dependencies for the above components + +To install the package, you will need an AUR helper such as `yay`_ or `paru`_. +For example, using ``yay``:: + + yay -S openmc-git + + +Alternatively, you can manually clone and build the package:: + + git clone https://aur.archlinux.org/openmc-git.git + cd openmc-git + makepkg -si + +Note, ``makepkg`` uses ``pacman`` to resolve dependencies. Therefore, AUR-based +dependencies need to be installed separately with ``yay`` or ``paru`` before +running ``makepkg``. The PKGBUILD will automatically handle all required +dependencies and build OpenMC with MPI and DAGMC support enabled. + +.. tip:: + + If there are failing checks during the build process, you can bypass them + with the ``--nocheck`` flag:: + + yay -S openmc-git --mflags "--nocheck" + + Or:: + + git clone https://aur.archlinux.org/openmc-git.git + cd openmc-git + makepkg -si --nocheck + +.. note:: + + The ``openmc-git`` package tracks the latest development version from the + upstream repository. As such, it may include new features and bug fixes, but + could also introduce instability compared to official releases. + +.. tip:: + + OpenMC is installed under ``/opt``. If you are installing and using it in + the same terminal session, you may need to reload your environment + variables:: + + source /etc/profile + + Alternatively, start a new shell session. + +Once installed, the ``openmc`` executable, nuclear data libraries, and +associated tools will be available in your system :envvar:`PATH`. + +.. _yay: https://github.com/Jguer/yay +.. _paru: https://github.com/Morganamilo/paru .. _install_source: From e431d49bec3d326f255bbde73239d09cc4921ff9 Mon Sep 17 00:00:00 2001 From: Lorenzo Chierici Date: Mon, 20 Apr 2026 14:13:53 +0200 Subject: [PATCH 313/373] Add reactivity control to coupled transport-depletion analyses (#2693) Co-authored-by: Andrew Johnson Co-authored-by: Paul Romano --- docs/source/io_formats/depletion_results.rst | 4 +- openmc/deplete/abc.py | 143 +++++++++++++++++- openmc/deplete/coupled_operator.py | 2 +- openmc/deplete/independent_operator.py | 2 +- openmc/deplete/keff_search_control.py | 128 ++++++++++++++++ openmc/deplete/stepresult.py | 23 ++- .../__init__.py | 0 .../ref_depletion_with_refuel.h5 | Bin 0 -> 28640 bytes .../ref_depletion_with_rotation.h5 | Bin 0 -> 28640 bytes .../ref_depletion_with_translation.h5 | Bin 0 -> 28640 bytes .../deplete_with_keff_search_control/test.py | 140 +++++++++++++++++ .../test_deplete_keff_search_control.py | 116 ++++++++++++++ 12 files changed, 548 insertions(+), 10 deletions(-) create mode 100644 openmc/deplete/keff_search_control.py create mode 100644 tests/regression_tests/deplete_with_keff_search_control/__init__.py create mode 100644 tests/regression_tests/deplete_with_keff_search_control/ref_depletion_with_refuel.h5 create mode 100644 tests/regression_tests/deplete_with_keff_search_control/ref_depletion_with_rotation.h5 create mode 100644 tests/regression_tests/deplete_with_keff_search_control/ref_depletion_with_translation.h5 create mode 100644 tests/regression_tests/deplete_with_keff_search_control/test.py create mode 100644 tests/unit_tests/test_deplete_keff_search_control.py diff --git a/docs/source/io_formats/depletion_results.rst b/docs/source/io_formats/depletion_results.rst index 7fb088268..856993db6 100644 --- a/docs/source/io_formats/depletion_results.rst +++ b/docs/source/io_formats/depletion_results.rst @@ -4,7 +4,7 @@ Depletion Results File Format ============================= -The current version of the depletion results file format is 1.2. +The current version of the depletion results file format is 1.3. **/** @@ -29,6 +29,8 @@ The current version of the depletion results file format is 1.2. - **depletion time** (*double[]*) -- Average process time in [s] spent depleting a material across all burnable materials and, if applicable, MPI processes. + - **keff_search_root** (*double[]*) -- Root of the keff search at the + end of the timestep, if applicable. **/materials//** diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index 7736b8c13..80d8474ec 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -31,6 +31,7 @@ from .results import Results, _SECONDS_PER_MINUTE, _SECONDS_PER_HOUR, \ from .pool import deplete from .reaction_rates import ReactionRates from .transfer_rates import TransferRates, ExternalSourceRates +from .keff_search_control import _KeffSearchControl __all__ = [ @@ -159,7 +160,7 @@ class TransportOperator(ABC): self.prev_res = prev_results @abstractmethod - def __call__(self, vec, source_rate): + def __call__(self, vec, source_rate) -> OperatorResult: """Runs a simulation. Parameters @@ -686,6 +687,7 @@ class Integrator(ABC): self.transfer_rates = None self.external_source_rates = None + self._keff_search_control = None if isinstance(solver, str): # Delay importing of cram module, which requires this file @@ -839,6 +841,37 @@ class Integrator(ABC): return (self.operator.prev_res[-1].time[0], len(self.operator.prev_res) - 1) + def _restore_keff_search_control(self, res: StepResult): + """Restore keff search control from restart results.""" + keff_search_root = res.keff_search_root + if keff_search_root is None: + raise ValueError( + "Cannot restore keff search control from restart " + "results because no stored keff_search_root is " + "available." + ) + self._keff_search_control.function(keff_search_root) + return keff_search_root + + def _get_bos_data(self, step_index, source_rate, bos_conc): + """Get beginning-of-step concentrations, rates, and control state.""" + if step_index > 0 or self.operator.prev_res is None: + if self._keff_search_control is not None and source_rate != 0.0: + keff_search_root = self._keff_search_control.run(bos_conc) + else: + keff_search_root = None + bos_conc, res = self._get_bos_data_from_operator( + step_index, source_rate, bos_conc) + else: + bos_conc, res = self._get_bos_data_from_restart( + source_rate, bos_conc) + if self._keff_search_control is not None and source_rate != 0.0: + keff_search_root = self._restore_keff_search_control(self.operator.prev_res[-1]) + else: + keff_search_root = None + + return bos_conc, res, keff_search_root + def integrate( self, final_step: bool = True, @@ -877,11 +910,8 @@ class Integrator(ABC): if output and comm.rank == 0: print(f"[openmc.deplete] t={t} s, dt={dt} s, source={source_rate}") - # Solve transport equation (or obtain result from restart) - if i > 0 or self.operator.prev_res is None: - n, res = self._get_bos_data_from_operator(i, source_rate, n) - else: - n, res = self._get_bos_data_from_restart(source_rate, n) + # Get beginning-of-step data from operator or restart results + n, res, keff_search_root = self._get_bos_data(i, source_rate, n) # Solve Bateman equations over time interval proc_time, n_end = self(n, res.rates, dt, source_rate, i) @@ -895,6 +925,7 @@ class Integrator(ABC): self._i_res + i, proc_time, write_rates=write_rates, + keff_search_root=keff_search_root, path=path ) @@ -908,6 +939,10 @@ class Integrator(ABC): # solve) if output and final_step and comm.rank == 0: print(f"[openmc.deplete] t={t} (final operator evaluation)") + if self._keff_search_control is not None and source_rate != 0.0: + keff_search_root = self._keff_search_control.run(n) + else: + keff_search_root = None res_final = self.operator(n, source_rate if final_step else 0.0) StepResult.save( self.operator, @@ -918,6 +953,7 @@ class Integrator(ABC): self._i_res + len(self), proc_time, write_rates=write_rates, + keff_search_root=keff_search_root, path=path ) self.operator.write_bos_data(len(self) + self._i_res) @@ -1050,6 +1086,101 @@ class Integrator(ABC): self.transfer_rates.set_redox(material, buffer, oxidation_states, timesteps) + def add_keff_search_control( + self, + function: Callable, + x0: float, + x1: float, + bracket: Sequence[float], + **search_kwargs + ): + """Add keff search to the integrator scheme. + + This method causes OpenMC to perform a keff search during depletion to + maintain a target keff by adjusting a model parameter through the + provided function. + + .. important:: + The function **must** modify the model through ``openmc.lib`` (e.g., + ``openmc.lib.cells``, ``openmc.lib.materials``) and **NOT** through + ``openmc.Model``. The function is called within a + :class:`openmc.lib.TemporarySession` context where only the C API + (``openmc.lib``) is available for modifications. + + Parameters + ---------- + function : Callable + Function that takes a single float argument and modifies the model + through :mod:`openmc.lib`. + x0 : float + Initial lower bound for the keff search. + x1 : float + Initial upper bound for the keff search. + bracket : sequence of float + Bracket interval [x_min, x_max] that constrains the allowed parameter + values during the keff search. This is a required parameter + that defines the absolute bounds for the search. The bracket must contain + exactly 2 elements with bracket[0] < bracket[1]. These values are passed + directly to the ``x_min`` and ``x_max`` optional arguments in + :meth:`openmc.Model.keff_search`, which enforce hard limits on the + parameter range. If the keff search converges to a value outside this + bracket, it will be clamped to the nearest bracket bound with a warning. + **search_kwargs + Additional keyword arguments passed to + :meth:`openmc.Model.keff_search`. Common options include: + + * ``target`` : float, optional + Target keff value to search for. Defaults to 1.0. + * ``k_tol`` : float, optional + Stopping criterion on the function value. Defaults to 1e-4. + * ``sigma_final`` : float, optional + Maximum accepted k-effective uncertainty. Defaults to 3e-4. + * ``maxiter`` : int, optional + Maximum number of iterations. Defaults to 50. + + See :meth:`openmc.Model.keff_search` for a complete list of + available options. + + Examples + -------- + Add keff search that adjusts a control rod position: + + >>> def adjust_rod_position(position): + ... openmc.lib.cells[rod_cell.id].translation = [0, 0, position] + >>> integrator.add_keff_search_control( + ... adjust_rod_position, + ... x0=0.0, + ... x1=5.0, + ... bracket=[-10,10], + ... target=1.0, + ... k_tol=1e-4 + ... ) + + Add keff search that adjusts the U235 density: + + >>> def set_u235_density(u235_density): + ... # Get the material from openmc.lib + ... lib_mat = openmc.lib.materials[material_id] + ... # Get current nuclides and densities + ... nuclides = lib_mat.nuclides + ... densities = lib_mat.densities + ... u235_idx = nuclides.index('U235') + ... densities[u235_idx] = u235_density + ... lib_mat.set_densities(nuclides, densities) + >>> integrator.add_keff_search_control( + ... set_u235_density, + ... x0=5.0e-4, + ... x1=1.0e-3, + ... bracket=[1.0e-4, 2.0e-3], + ... target=1.0 + ... ) + + .. versionadded:: 0.15.4 + + """ + self._keff_search_control = _KeffSearchControl( + self.operator, function, x0, x1, bracket, **search_kwargs) + @add_params class SIIntegrator(Integrator): r"""Abstract class for the Stochastic Implicit Euler integrators diff --git a/openmc/deplete/coupled_operator.py b/openmc/deplete/coupled_operator.py index 34bb28b49..a21d57d46 100644 --- a/openmc/deplete/coupled_operator.py +++ b/openmc/deplete/coupled_operator.py @@ -399,7 +399,7 @@ class CoupledOperator(OpenMCOperator): self.materials.export_to_xml(nuclides_to_ignore=self._decay_nucs) - def __call__(self, vec, source_rate): + def __call__(self, vec, source_rate) -> OperatorResult: """Runs a simulation. Simulation will abort under the following circumstances: diff --git a/openmc/deplete/independent_operator.py b/openmc/deplete/independent_operator.py index c192907cf..c12863956 100644 --- a/openmc/deplete/independent_operator.py +++ b/openmc/deplete/independent_operator.py @@ -384,7 +384,7 @@ class IndependentOperator(OpenMCOperator): # Return number density vector return super().initial_condition(self.materials) - def __call__(self, vec, source_rate): + def __call__(self, vec, source_rate) -> OperatorResult: """Obtain the reaction rates Parameters diff --git a/openmc/deplete/keff_search_control.py b/openmc/deplete/keff_search_control.py new file mode 100644 index 000000000..49f7cc4df --- /dev/null +++ b/openmc/deplete/keff_search_control.py @@ -0,0 +1,128 @@ +from typing import Callable +from warnings import warn + +import openmc.lib + + +class _KeffSearchControl: + """Controller for keff search during depletion calculations. + + This class performs keff searches to maintain a target keff by adjusting a + model parameter through a provided function. + + Parameters + ---------- + operator : openmc.deplete.Operator + Depletion operator instance + function : Callable + Function that modifies the model based on a parameter value + x0 : float + Initial lower bound for the keff search + x1 : float + Initial upper bound for the keff search + bracket : list[float] + Absolute bracketing interval lower and upper. If the keff search + solution lies off these limits the closest limit will be set as new + result. + **search_kwargs : dict, optional + Additional keyword arguments to pass to :meth:`openmc.Model.keff_search` + + """ + def __init__(self, operator, function: Callable, x0: float, x1: float, bracket: list[float], **search_kwargs): + if len(bracket) != 2: + raise ValueError(f"bracket must have exactly 2 elements, got {len(bracket)}") + if bracket[0] >= bracket[1]: + raise ValueError(f"bracket[0] must be < bracket[1], got {bracket}") + self.x0 = x0 + self.x1 = x1 + self.operator = operator + self.function = function + self.search_kwargs = search_kwargs + self.search_kwargs['x_min'] = bracket[0] + self.search_kwargs['x_max'] = bracket[1] + + def run(self, x): + """Perform keff search and update the atom density vector. + + Parameters + ---------- + x : list of numpy.ndarray + Current atom density vector (atoms per material) + + Returns + ------- + root : float + Parameter value that achieves target keff + """ + root = self._search_for_keff() + self._update_vec(x) + return root + + def _search_for_keff(self) -> float: + """Perform the keff search using the model's keff_search method. + + Returns + ------- + float + Parameter value that achieves target keff + + Raises + ------ + ValueError + If the keff search fails to converge + """ + with openmc.lib.TemporarySession(self.operator.model): + # Only pass the first 3 required args plus explicitly provided kwargs + result = self.operator.model.keff_search( + self.function, self.x0, self.x1, **self.search_kwargs + ) + if not result.converged: + raise ValueError( + f"Search for keff failed to converge. " + f"Termination reason: {result.flag}" + ) + + root = result.root + + # Check if root is outside the bracket bounds and give a warning + if root < self.search_kwargs['x_min']: + warn(f"keff search result ({root:.6f}) is below the lower bracket " + f"bound ({self.search_kwargs['x_min']:.6f}).", UserWarning) + elif root > self.search_kwargs['x_max']: + warn(f"keff search result ({root:.6f}) is above the upper bracket " + f"bound ({self.search_kwargs['x_max']:.6f}).", UserWarning) + + # Restore the number of initial batches + openmc.lib.settings.set_batches(self.operator.model.settings.batches) + + return root + + def _update_vec(self, x): + """Update the atom density vector from openmc.lib.materials and AtomNumber object. + + The depletion vector ``x`` is rank-local, matching the materials owned + by ``self.operator.number`` on the current MPI rank. We therefore only + update entries for locally owned materials using the compositions + currently stored in ``openmc.lib.materials``. + + Parameters + ---------- + x : list of numpy.ndarray + Atom density vector to update (atoms per material) + + """ + number = self.operator.number + + for mat_idx, mat in enumerate(number.materials): + lib_material = openmc.lib.materials[int(mat)] + nuclides = lib_material.nuclides + densities = 1e24 * lib_material.densities + volume = number.get_mat_volume(mat) + + for nuc_idx, nuc in enumerate(number.burnable_nuclides): + if nuc in nuclides: + lib_nuc_idx = nuclides.index(nuc) + atom_density = densities[lib_nuc_idx] + else: + atom_density = number.get_atom_density(mat, nuc) + x[mat_idx][nuc_idx] = atom_density * volume diff --git a/openmc/deplete/stepresult.py b/openmc/deplete/stepresult.py index 6da7f7adc..9f638a058 100644 --- a/openmc/deplete/stepresult.py +++ b/openmc/deplete/stepresult.py @@ -17,7 +17,7 @@ from openmc.mpi import MPI, comm from .reaction_rates import ReactionRates -VERSION_RESULTS = (1, 2) +VERSION_RESULTS = (1, 3) __all__ = ["StepResult"] @@ -58,6 +58,8 @@ class StepResult: proc_time : int Average time spent depleting a material across all materials and processes + keff_search_root : float + The root returned by the keff search control. """ def __init__(self): @@ -74,6 +76,7 @@ class StepResult: self.name_list = None self.data = None + self.keff_search_root = None def __repr__(self): t = self.time[0] @@ -368,6 +371,10 @@ class StepResult: "depletion time", (1,), maxshape=(None,), dtype="float64") + handle.create_dataset( + "keff_search_root", (1,), maxshape=(None,), + dtype="float64") + def _to_hdf5(self, handle, index, parallel=False, write_rates: bool = False): """Converts results object into an hdf5 object. @@ -400,6 +407,7 @@ class StepResult: time_dset = handle["/time"] source_rate_dset = handle["/source_rate"] proc_time_dset = handle["/depletion time"] + keff_search_root_dset = handle["/keff_search_root"] # Get number of results stored number_shape = list(number_dset.shape) @@ -433,6 +441,10 @@ class StepResult: proc_shape[0] = new_shape proc_time_dset.resize(proc_shape) + keff_search_root_shape = list(keff_search_root_dset.shape) + keff_search_root_shape[0] = new_shape + keff_search_root_dset.resize(keff_search_root_shape) + # If nothing to write, just return if len(self.index_mat) == 0: return @@ -452,6 +464,7 @@ class StepResult: proc_time_dset[index] = ( self.proc_time / (comm.size * self.n_hdf5_mats) ) + keff_search_root_dset[index] = self.keff_search_root @classmethod def from_hdf5(cls, handle, step): @@ -500,6 +513,10 @@ class StepResult: if step < proc_time_dset.shape[0]: results.proc_time = proc_time_dset[step] + if "keff_search_root" in handle: + keff_search_root_dset = handle["/keff_search_root"] + results.keff_search_root = keff_search_root_dset[step] + if results.proc_time is None: results.proc_time = np.array([np.nan]) @@ -554,6 +571,7 @@ class StepResult: step_ind, proc_time=None, write_rates: bool = False, + keff_search_root=None, path: PathLike = "depletion_results.h5" ): """Creates and writes depletion results to disk @@ -578,6 +596,8 @@ class StepResult: processes. write_rates : bool, optional Whether reaction rates should be written to the results file. + keff_search_root : float + The root returned by the keff search control. path : PathLike Path to file to write. Defaults to 'depletion_results.h5'. @@ -605,6 +625,7 @@ class StepResult: results.proc_time = proc_time if results.proc_time is not None: results.proc_time = comm.reduce(proc_time, op=MPI.SUM) + results.keff_search_root = keff_search_root if not Path(path).is_file(): Path(path).parent.mkdir(parents=True, exist_ok=True) diff --git a/tests/regression_tests/deplete_with_keff_search_control/__init__.py b/tests/regression_tests/deplete_with_keff_search_control/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/deplete_with_keff_search_control/ref_depletion_with_refuel.h5 b/tests/regression_tests/deplete_with_keff_search_control/ref_depletion_with_refuel.h5 new file mode 100644 index 0000000000000000000000000000000000000000..a335e3b47800c98e4e001dfc2159f884a31c6bf0 GIT binary patch literal 28640 zcmeHOO-x)>6uxf;+Mz`St7b%vFB%O*(?X$icDzQYm}pDXwyeq<;bBLI88SZvyTX{5 zx-hb2iMuX|x?st|g-ezgO`M%BYGQ0mSXtkF=X`~E%ms(x(J7o+%z5|TbMLw5d-pr{ 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zVvqG))9tgoZMre0cAQBwo;KqnafX2qQ4;}OoKfH<_W}CeP zIIh^NC;VU_MASq;#}AX&5jus%kKq2;EI-jQ&!of8e59cxAf(;tj&r4Y+Q`62Zm~=wZM)W_}(N+ z72A5$;UxFN_u{|{^-=drSg%g^eM-CgOQ_c#iAMacF=hHAMk8%yf5Fny^xC{3V}7H5 zvbQfoyxNTitzd(ud+&Q<-~t>_Zrp$RB{v$0RxXoYp6}jp?E6xP-qs)bKH|~)8cnao z@u2%>1im}Ry4e4Eh>T5a`@e$+H|yWDL)6&4K0?D|`Pu`32cVzL%sa(wCWrqCCcCF|JG(`8r~FJc0GIfzu|^o@E0 zpBJj24~czs2VhVYDF_Gxf`A|(2nYg#fFK|U2m<#R0p0UMSDktF@pAz5kpBm}-O@ZS z;Qf<4Cj=3bvLGM`2m*qDARq_`0{JGY Date: Tue, 21 Apr 2026 12:47:40 -0400 Subject: [PATCH 314/373] Remove self loops from spontaneous fission decay mode (#3907) Co-authored-by: Paul Romano --- openmc/data/decay.py | 10 +++++----- openmc/deplete/chain.py | 15 +++++++++------ 2 files changed, 14 insertions(+), 11 deletions(-) diff --git a/openmc/data/decay.py b/openmc/data/decay.py index 7cd4bf43d..ce20a252c 100644 --- a/openmc/data/decay.py +++ b/openmc/data/decay.py @@ -2,7 +2,6 @@ from collections.abc import Iterable from functools import cached_property from io import StringIO from math import log -import re from warnings import warn import numpy as np @@ -13,7 +12,7 @@ import openmc.checkvalue as cv from openmc.exceptions import DataError from openmc.mixin import EqualityMixin from openmc.stats import Discrete, Tabular, Univariate, combine_distributions -from .data import ATOMIC_NUMBER, gnds_name +from .data import gnds_name, zam from .function import INTERPOLATION_SCHEME from .endf import Evaluation, get_head_record, get_list_record, get_tab1_record @@ -241,9 +240,7 @@ class DecayMode(EqualityMixin): @property def daughter(self): # Determine atomic number and mass number of parent - symbol, A = re.match(r'([A-Zn][a-z]*)(\d+)', self.parent).groups() - A = int(A) - Z = ATOMIC_NUMBER[symbol] + Z, A, _ = zam(self.parent) # Process changes for mode in self.modes: @@ -253,6 +250,9 @@ class DecayMode(EqualityMixin): delta_A, delta_Z = changes A += delta_A Z += delta_Z + break + else: + return None return gnds_name(Z, A, self._daughter_state) diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 97ec8d961..42d4ab07e 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -413,6 +413,8 @@ class Chain: type_ = ','.join(mode.modes) if mode.daughter in decay_data: target = mode.daughter + elif 'sf' in type_: + target = None else: print('missing {} {} {}'.format( parent, type_, mode.daughter)) @@ -641,7 +643,7 @@ class Chain: # Allow for total annihilation for debug purposes if branch_val != 0.0: - if target is not None: + if target is not None and 'sf' not in decay_type: k = self.nuclide_dict[target] setval(k, i, branch_val) @@ -731,11 +733,12 @@ class Chain: # Determine light nuclide production, e.g., (n,d) should # produce H2 - light_nucs = REACTIONS[r_type].secondaries - for light_nuc in light_nucs: - k = self.nuclide_dict.get(light_nuc) - if k is not None: - setval(k, i, path_rate * br) + if path_rate != 0.0: + light_nucs = REACTIONS[r_type].secondaries + for light_nuc in light_nucs: + k = self.nuclide_dict.get(light_nuc) + if k is not None: + setval(k, i, path_rate * br) else: for product, y in fission_yields[nuc.name].items(): From 1f7ac4215f45dc0c88a36240230cf16d7cb4cc5b Mon Sep 17 00:00:00 2001 From: Perry <100789850+yrrepy@users.noreply.github.com> Date: Tue, 21 Apr 2026 13:24:53 -0700 Subject: [PATCH 315/373] Clip negative atom densities that result from CRAM (#3879) Co-authored-by: Paul Romano --- openmc/deplete/abc.py | 5 +++++ tests/dummy_operator.py | 2 +- 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index 80d8474ec..d2926ba7e 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -738,6 +738,11 @@ class Integrator(ABC): results = deplete( self._solver, self.chain, n, rates, dt, i, matrix_func, self.transfer_rates, self.external_source_rates) + + # Clip unphysical negative number densities + for r in results: + r.clip(min=0.0, out=r) + return time.time() - start, results @abstractmethod diff --git a/tests/dummy_operator.py b/tests/dummy_operator.py index 9595765d7..873633525 100644 --- a/tests/dummy_operator.py +++ b/tests/dummy_operator.py @@ -24,7 +24,7 @@ DepletionSolutionTuple = namedtuple( predictor_solution = DepletionSolutionTuple( PredictorIntegrator, np.array([1.0, 2.46847546272295, 4.11525874568034]), - np.array([1.0, 0.986431226850467, -0.0581692232513460])) + np.array([1.0, 0.986431226850467, 0.0])) cecm_solution = DepletionSolutionTuple( From 2d5c50080cff21001ea88e61adeb4e2e916ab563 Mon Sep 17 00:00:00 2001 From: Perry <100789850+yrrepy@users.noreply.github.com> Date: Wed, 22 Apr 2026 16:24:34 -0700 Subject: [PATCH 316/373] Allow the use of substeps for CRAM (#3908) Co-authored-by: Paul Romano --- openmc/deplete/abc.py | 160 ++++++++++++-------- openmc/deplete/cram.py | 38 ++++- openmc/deplete/pool.py | 11 +- tests/unit_tests/test_deplete_cram.py | 69 ++++++++- tests/unit_tests/test_deplete_integrator.py | 92 ++++++++++- 5 files changed, 288 insertions(+), 82 deletions(-) diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index d2926ba7e..66bd7148d 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -541,17 +541,15 @@ class Integrator(ABC): iterable of float. Alternatively, units can be specified for each step by passing an iterable of (value, unit) tuples. power : float or iterable of float, optional - Power of the reactor in [W]. A single value indicates that - the power is constant over all timesteps. An iterable - indicates potentially different power levels for each timestep. - For a 2D problem, the power can be given in [W/cm] as long - as the "volume" assigned to a depletion material is actually - an area in [cm^2]. Either ``power``, ``power_density``, or + Power of the reactor in [W]. A single value indicates that the power is + constant over all timesteps. An iterable indicates potentially different + power levels for each timestep. For a 2D problem, the power can be given + in [W/cm] as long as the "volume" assigned to a depletion material is + actually an area in [cm^2]. Either ``power``, ``power_density``, or ``source_rates`` must be specified. power_density : float or iterable of float, optional - Power density of the reactor in [W/gHM]. It is multiplied by - initial heavy metal inventory to get total power if ``power`` - is not specified. + Power density of the reactor in [W/gHM]. It is multiplied by initial + heavy metal inventory to get total power if ``power`` is not specified. source_rates : float or iterable of float, optional Source rate in [neutron/sec] or neutron flux in [neutron/s-cm^2] for each interval in :attr:`timesteps` @@ -563,8 +561,8 @@ class Integrator(ABC): and 'MWd/kg' indicates that the values are given in burnup (MW-d of energy deposited per kilogram of initial heavy metal). solver : str or callable, optional - If a string, must be the name of the solver responsible for - solving the Bateman equations. Current options are: + If a string, must be the name of the solver responsible for solving the + Bateman equations. Current options are: * ``cram16`` - 16th order IPF CRAM * ``cram48`` - 48th order IPF CRAM [default] @@ -573,15 +571,22 @@ class Integrator(ABC): :attr:`solver`. .. versionadded:: 0.12 + substeps : int, optional + Number of substeps per depletion interval. When greater than 1, each + interval is subdivided into `substeps` identical sub-intervals and LU + factorizations may be reused across them, improving accuracy for + nuclides with large decay-constant × timestep products. + + .. versionadded:: 0.15.4 continue_timesteps : bool, optional Whether or not to treat the current solve as a continuation of a previous simulation. Defaults to `False`. When `False`, the depletion steps provided are appended to any previous steps. If `True`, the - timesteps provided to the `Integrator` must exacly match any that - exist in the `prev_results` passed to the `Operator`. The `power`, - `power_density`, or `source_rates` must match as well. The - method of specifying `power`, `power_density`, or - `source_rates` should be the same as the initial run. + timesteps provided to the `Integrator` must exacly match any that exist + in the `prev_results` passed to the `Operator`. The `power`, + `power_density`, or `source_rates` must match as well. The method of + specifying `power`, `power_density`, or `source_rates` should be the + same as the initial run. .. versionadded:: 0.15.1 @@ -601,15 +606,19 @@ class Integrator(ABC): :math:`\frac{\partial}{\partial t}\vec{n} = A_i\vec{n}_i` with a step size :math:`t_i`. Can be configured using the ``solver`` argument. User-supplied functions are expected to have the following signature: - ``solver(A, n0, t) -> n1`` where + ``solver(A, n0, t, substeps=1) -> n1``, where - * ``A`` is a :class:`scipy.sparse.csc_array` making up the - depletion matrix - * ``n0`` is a 1-D :class:`numpy.ndarray` of initial compositions - for a given material in atoms/cm3 - * ``t`` is a float of the time step size in seconds, and - * ``n1`` is a :class:`numpy.ndarray` of compositions at the - next time step. Expected to be of the same shape as ``n0`` + * ``A`` is a :class:`scipy.sparse.csc_array` making up the depletion + matrix + * ``n0`` is a 1-D :class:`numpy.ndarray` of initial compositions for + a given material in atoms/cm3 + * ``t`` is a float of the time step size in seconds + * ``substeps`` is an optional integer number of substeps, and + * ``n1`` is a :class:`numpy.ndarray` of compositions at the next + time step. Expected to be of the same shape as ``n0`` + + Solvers that do not support multiple substeps should raise an exception + when ``substeps > 1``. transfer_rates : openmc.deplete.TransferRates Transfer rates for the depletion system used to model continuous @@ -632,6 +641,7 @@ class Integrator(ABC): source_rates: Optional[Union[float, Sequence[float]]] = None, timestep_units: str = 's', solver: str = "cram48", + substeps: int = 1, continue_timesteps: bool = False, ): if continue_timesteps and operator.prev_res is None: @@ -653,6 +663,8 @@ class Integrator(ABC): # Normalize timesteps and source rates seconds, source_rates = _normalize_timesteps( timesteps, source_rates, timestep_units, operator) + check_type("substeps", substeps, Integral) + check_greater_than("substeps", substeps, 0) if continue_timesteps: # Get timesteps and source rates from previous results @@ -684,6 +696,7 @@ class Integrator(ABC): self.timesteps = np.asarray(seconds) self.source_rates = np.asarray(source_rates) + self.substeps = substeps self.transfer_rates = None self.external_source_rates = None @@ -721,23 +734,32 @@ class Integrator(ABC): self._solver = func return - # Inspect arguments - if len(sig.parameters) != 3: - raise ValueError("Function {} does not support three arguments: " - "{!s}".format(func, sig)) + params = list(sig.parameters.values()) - for ix, param in enumerate(sig.parameters.values()): - if param.kind in {param.KEYWORD_ONLY, param.VAR_KEYWORD}: + # Inspect arguments + if len(params) != 4: + raise ValueError( + "Function {} must support four arguments " + "(A, n0, t, substeps=1): {!s}" + .format(func, sig)) + + for ix, param in enumerate(params): + if param.kind in {param.KEYWORD_ONLY, param.VAR_KEYWORD, + param.VAR_POSITIONAL}: raise ValueError( f"Keyword arguments like {ix} at position {param} are not allowed") + if len(params) == 4 and params[3].default != 1: + raise ValueError( + f"Fourth solver argument must default to 1, not {params[3].default}") + self._solver = func def _timed_deplete(self, n, rates, dt, i=None, matrix_func=None): start = time.time() results = deplete( self._solver, self.chain, n, rates, dt, i, matrix_func, - self.transfer_rates, self.external_source_rates) + self.transfer_rates, self.external_source_rates, self.substeps) # Clip unphysical negative number densities for r in results: @@ -1205,17 +1227,15 @@ class SIIntegrator(Integrator): iterable of float. Alternatively, units can be specified for each step by passing an iterable of (value, unit) tuples. power : float or iterable of float, optional - Power of the reactor in [W]. A single value indicates that - the power is constant over all timesteps. An iterable - indicates potentially different power levels for each timestep. - For a 2D problem, the power can be given in [W/cm] as long - as the "volume" assigned to a depletion material is actually - an area in [cm^2]. Either ``power``, ``power_density``, or + Power of the reactor in [W]. A single value indicates that the power is + constant over all timesteps. An iterable indicates potentially different + power levels for each timestep. For a 2D problem, the power can be given + in [W/cm] as long as the "volume" assigned to a depletion material is + actually an area in [cm^2]. Either ``power``, ``power_density``, or ``source_rates`` must be specified. power_density : float or iterable of float, optional - Power density of the reactor in [W/gHM]. It is multiplied by - initial heavy metal inventory to get total power if ``power`` - is not specified. + Power density of the reactor in [W/gHM]. It is multiplied by initial + heavy metal inventory to get total power if ``power`` is not specified. source_rates : float or iterable of float, optional Source rate in [neutron/sec] or neutron flux in [neutron/s-cm^2] for each interval in :attr:`timesteps` @@ -1227,11 +1247,11 @@ class SIIntegrator(Integrator): that the values are given in burnup (MW-d of energy deposited per kilogram of initial heavy metal). n_steps : int, optional - Number of stochastic iterations per depletion interval. - Must be greater than zero. Default : 10 + Number of stochastic iterations per depletion interval. Must be greater + than zero. Default : 10 solver : str or callable, optional - If a string, must be the name of the solver responsible for - solving the Bateman equations. Current options are: + If a string, must be the name of the solver responsible for solving the + Bateman equations. Current options are: * ``cram16`` - 16th order IPF CRAM * ``cram48`` - 48th order IPF CRAM [default] @@ -1240,16 +1260,23 @@ class SIIntegrator(Integrator): :attr:`solver`. .. versionadded:: 0.12 + substeps : int, optional + Number of substeps per depletion interval. When greater than 1, each + interval is subdivided into `substeps` identical sub-intervals and LU + factorizations may be reused across them, improving accuracy for + nuclides with large decay-constant × timestep products. + + .. versionadded:: 0.15.4 continue_timesteps : bool, optional Whether or not to treat the current solve as a continuation of a - previous simulation. Defaults to `False`. If `False`, all time - steps and source rates will be run in an append fashion and will run - after whatever time steps exist, if any. If `True`, the timesteps - provided to the `Integrator` must match exactly those that exist - in the `prev_results` passed to the `Opereator`. The `power`, - `power_density`, or `source_rates` must match as well. The - method of specifying `power`, `power_density`, or - `source_rates` should be the same as the initial run. + previous simulation. Defaults to `False`. If `False`, all time steps and + source rates will be run in an append fashion and will run after + whatever time steps exist, if any. If `True`, the timesteps provided to + the `Integrator` must match exactly those that exist in the + `prev_results` passed to the `Opereator`. The `power`, `power_density`, + or `source_rates` must match as well. The method of specifying `power`, + `power_density`, or `source_rates` should be the same as the initial + run. .. versionadded:: 0.15.1 @@ -1270,15 +1297,19 @@ class SIIntegrator(Integrator): :math:`\frac{\partial}{\partial t}\vec{n} = A_i\vec{n}_i` with a step size :math:`t_i`. Can be configured using the ``solver`` argument. User-supplied functions are expected to have the following signature: - ``solver(A, n0, t) -> n1`` where + ``solver(A, n0, t, substeps=1) -> n1``, where - * ``A`` is a :class:`scipy.sparse.csc_array` making up the - depletion matrix - * ``n0`` is a 1-D :class:`numpy.ndarray` of initial compositions - for a given material in atoms/cm3 - * ``t`` is a float of the time step size in seconds, and - * ``n1`` is a :class:`numpy.ndarray` of compositions at the - next time step. Expected to be of the same shape as ``n0`` + * ``A`` is a :class:`scipy.sparse.csc_array` making up the depletion + matrix + * ``n0`` is a 1-D :class:`numpy.ndarray` of initial compositions for + a given material in atoms/cm3 + * ``t`` is a float of the time step size in seconds + * ``substeps`` is an optional integer number of substeps, and + * ``n1`` is a :class:`numpy.ndarray` of compositions at the next + time step. Expected to be of the same shape as ``n0`` + + Solvers that do not support multiple substeps should raise an exception + when ``substeps > 1``. .. versionadded:: 0.12 @@ -1294,13 +1325,16 @@ class SIIntegrator(Integrator): timestep_units: str = 's', n_steps: int = 10, solver: str = "cram48", + substeps: int = 1, continue_timesteps: bool = False, ): check_type("n_steps", n_steps, Integral) check_greater_than("n_steps", n_steps, 0) super().__init__( operator, timesteps, power, power_density, source_rates, - timestep_units=timestep_units, solver=solver, continue_timesteps=continue_timesteps) + timestep_units=timestep_units, solver=solver, + substeps=substeps, + continue_timesteps=continue_timesteps) self.n_steps = n_steps def _get_bos_data_from_operator(self, step_index, step_power, n_bos): @@ -1430,7 +1464,7 @@ class DepSystemSolver(ABC): """ @abstractmethod - def __call__(self, A, n0, dt): + def __call__(self, A, n0, dt, substeps=1): """Solve the linear system of equations for depletion Parameters @@ -1443,6 +1477,8 @@ class DepSystemSolver(ABC): material or an atom density dt : float Time [s] of the specific interval to be solved + substeps : int, optional + Number of substeps to use when the solver supports substepping. Returns ------- diff --git a/openmc/deplete/cram.py b/openmc/deplete/cram.py index cecc388f4..3594ffbe8 100644 --- a/openmc/deplete/cram.py +++ b/openmc/deplete/cram.py @@ -3,12 +3,13 @@ Implements two different forms of CRAM for use in openmc.deplete. """ +from functools import partial import numbers import numpy as np -import scipy.sparse.linalg as sla +from scipy.sparse.linalg import spsolve, splu -from openmc.checkvalue import check_type, check_length +from openmc.checkvalue import check_type, check_length, check_greater_than from .abc import DepSystemSolver from .._sparse_compat import csc_array, eye_array @@ -24,6 +25,12 @@ class IPFCramSolver(DepSystemSolver): Chebyshev Rational Approximation Method and Application to Burnup Equations `_," Nucl. Sci. Eng., 182:3, 297-318. + When `substeps` > 1, the time interval is split into `substeps` identical + sub-intervals and LU factorizations are reused across them, as described + in: A. Isotalo and M. Pusa, "`Improving the Accuracy of the Chebyshev + Rational Approximation Method Using Substeps + `_," Nucl. Sci. Eng., 183:1, 65-77. + Parameters ---------- alpha : numpy.ndarray @@ -55,7 +62,7 @@ class IPFCramSolver(DepSystemSolver): self.theta = theta self.alpha0 = alpha0 - def __call__(self, A, n0, dt): + def __call__(self, A, n0, dt, substeps=1): """Solve depletion equations using IPF CRAM Parameters @@ -68,6 +75,8 @@ class IPFCramSolver(DepSystemSolver): material or an atom density dt : float Time [s] of the specific interval to be solved + substeps : int, optional + Number of substeps per depletion interval. Returns ------- @@ -75,12 +84,25 @@ class IPFCramSolver(DepSystemSolver): Final compositions after ``dt`` """ - A = dt * csc_array(A, dtype=np.float64) - y = n0.copy() + check_type("substeps", substeps, numbers.Integral) + check_greater_than("substeps", substeps, 0) + + step_dt = dt if substeps == 1 else dt / substeps + A = step_dt * csc_array(A, dtype=np.float64) ident = eye_array(A.shape[0], format='csc') - for alpha, theta in zip(self.alpha, self.theta): - y += 2*np.real(alpha*sla.spsolve(A - theta*ident, y)) - return y * self.alpha0 + + if substeps == 1: + solvers = [partial(spsolve, A - theta * ident) for theta in self.theta] + else: + # Pre-compute LU factorizations and reuse them across substeps. + solvers = [splu(A - theta * ident).solve for theta in self.theta] + + y = n0.copy() + for _ in range(substeps): + for alpha, solve in zip(self.alpha, solvers): + y += 2 * np.real(alpha * solve(y)) + y *= self.alpha0 + return y # Coefficients for IPF Cram 16 diff --git a/openmc/deplete/pool.py b/openmc/deplete/pool.py index 58f90894b..19ad0ada5 100644 --- a/openmc/deplete/pool.py +++ b/openmc/deplete/pool.py @@ -42,14 +42,15 @@ def _distribute(items): j += chunk_size def deplete(func, chain, n, rates, dt, current_timestep=None, matrix_func=None, - transfer_rates=None, external_source_rates=None, *matrix_args): + transfer_rates=None, external_source_rates=None, substeps=1, + *matrix_args): """Deplete materials using given reaction rates for a specified time Parameters ---------- func : callable Function to use to get new compositions. Expected to have the signature - ``func(A, n0, t) -> n1`` + ``func(A, n0, t, substeps=1) -> n1``. chain : openmc.deplete.Chain Depletion chain n : list of numpy.ndarray @@ -74,6 +75,8 @@ def deplete(func, chain, n, rates, dt, current_timestep=None, matrix_func=None, External source rates for continuous removal/feed. .. versionadded:: 0.15.3 + substeps : int, optional + Number of substeps to pass to solvers that support substepping. matrix_args: Any, optional Additional arguments passed to matrix_func @@ -164,7 +167,7 @@ def deplete(func, chain, n, rates, dt, current_timestep=None, matrix_func=None, # Concatenate vectors of nuclides in one n_multi = np.concatenate(n) - n_result = func(matrix, n_multi, dt) + n_result = func(matrix, n_multi, dt, substeps) # Split back the nuclide vector result into the original form n_result = np.split(n_result, np.cumsum([len(i) for i in n])[:-1]) @@ -198,7 +201,7 @@ def deplete(func, chain, n, rates, dt, current_timestep=None, matrix_func=None, matrix.resize(matrix.shape[1], matrix.shape[1]) n[i] = np.append(n[i], 1.0) - inputs = zip(matrices, n, repeat(dt)) + inputs = zip(matrices, n, repeat(dt), repeat(substeps)) if USE_MULTIPROCESSING: with Pool(NUM_PROCESSES) as pool: diff --git a/tests/unit_tests/test_deplete_cram.py b/tests/unit_tests/test_deplete_cram.py index 8987fbd7a..64cff3a8b 100644 --- a/tests/unit_tests/test_deplete_cram.py +++ b/tests/unit_tests/test_deplete_cram.py @@ -1,12 +1,15 @@ -""" Tests for cram.py +"""Tests for cram.py. Compares a few Mathematica matrix exponentials to CRAM16/CRAM48. +Tests substep accuracy against self-converged reference solutions. """ -from pytest import approx import numpy as np +import pytest import scipy.sparse as sp -from openmc.deplete.cram import CRAM16, CRAM48 +from pytest import approx +from openmc.deplete.cram import (CRAM16, CRAM48, Cram16Solver, Cram48Solver, + IPFCramSolver) def test_CRAM16(): @@ -35,3 +38,63 @@ def test_CRAM48(): z0 = np.array((0.904837418035960, 0.576799023327476)) assert z == approx(z0) + + +def test_substeps1_matches_original(): + """substeps=1 must be bitwise identical to original spsolve path.""" + x = np.array([1.0, 1.0]) + mat = sp.csr_matrix([[-1.0, 0.0], [-2.0, -3.0]]) + dt = 0.1 + + z_orig = CRAM48(mat, x, dt) + z_sub1 = CRAM48(mat, x, dt, substeps=1) + + np.testing.assert_array_equal(z_sub1, z_orig) + + +def test_substeps2_matches_two_half_steps(): + """substeps=2 must match two independent CRAM calls with dt/2.""" + x = np.array([1.0, 1.0]) + mat = sp.csr_matrix([[-1.0, 0.0], [-2.0, -3.0]]) + dt = 1.0 + + # Two manual half-steps using original spsolve path + z_half = CRAM48(mat, x, dt / 2) + z_two = CRAM48(mat, z_half, dt / 2) + + # Single call with substeps=2 + z_sub2 = CRAM48(mat, x, dt, substeps=2) + + assert z_sub2 == approx(z_two, rel=1e-12) + + +@pytest.mark.parametrize("substeps", [0, -1]) +def test_invalid_substeps(substeps): + """substeps must be a positive integer at call time.""" + x = np.array([1.0, 1.0]) + mat = sp.csr_matrix([[-1.0, 0.0], [-2.0, -3.0]]) + + with pytest.raises(ValueError, match="substeps"): + CRAM48(mat, x, 0.1, substeps=substeps) + + +def test_substeps_self_convergence(): + """Increasing substeps converges toward reference solution. + + Uses CRAM16 (alpha0 ~ 2e-16) where substep convergence is visible. + CRAM48 (alpha0 ~ 2e-47) is already near machine precision for small + systems; its correctness is verified by the other substep tests. + """ + mat = sp.csr_matrix([[-1.0, 0.0], [-2.0, -3.0]]) + x = np.array([1.0, 1.0]) + dt = 50 # lambda*dt = 50 and 150, stresses CRAM16 + + n_ref = CRAM16(mat, x, dt, substeps=128) + + prev_err = np.inf + for s in [1, 2, 4, 8, 16]: + n_s = CRAM16(mat, x, dt, substeps=s) + err = np.linalg.norm(n_s - n_ref) / np.linalg.norm(n_ref) + assert err < prev_err, \ + f"substeps={s} error {err:.2e} not less than previous {prev_err:.2e}" + prev_err = err diff --git a/tests/unit_tests/test_deplete_integrator.py b/tests/unit_tests/test_deplete_integrator.py index 558cb434b..ec886e707 100644 --- a/tests/unit_tests/test_deplete_integrator.py +++ b/tests/unit_tests/test_deplete_integrator.py @@ -19,7 +19,7 @@ from openmc.mpi import comm from openmc.deplete import ( ReactionRates, StepResult, Results, OperatorResult, PredictorIntegrator, CECMIntegrator, CF4Integrator, CELIIntegrator, EPCRK4Integrator, - LEQIIntegrator, SICELIIntegrator, SILEQIIntegrator, cram) + LEQIIntegrator, SICELIIntegrator, SILEQIIntegrator, cram, pool) from tests import dummy_operator @@ -183,18 +183,42 @@ def test_bad_integrator_inputs(): with pytest.raises(TypeError, match=".*callable.*NoneType"): PredictorIntegrator(op, timesteps, power=1, solver=None) - with pytest.raises(ValueError, match=".*arguments"): + with pytest.raises(ValueError, match="four arguments"): PredictorIntegrator(op, timesteps, power=1, solver=mock_bad_solver_nargs) + with pytest.raises(ValueError, match="default to 1"): + PredictorIntegrator(op, timesteps, power=1, + solver=mock_bad_solver_fourth_required) -def mock_good_solver(A, n, t): - pass + with pytest.raises(ValueError, match="substeps"): + PredictorIntegrator(op, timesteps, power=1, substeps=0) + + with pytest.raises(ValueError, match="substeps"): + PredictorIntegrator(op, timesteps, power=1, substeps=-1) + + +def mock_good_solver(A, n, t, substeps=1): + return n.copy() + + +def mock_good_solver_substeps(A, n, t, substeps=1): + return n + substeps + + +def mock_unsupported_substeps_solver(A, n, t, substeps=1): + if substeps > 1: + raise NotImplementedError("substeps > 1 not supported") + return n.copy() def mock_bad_solver_nargs(A, n): pass +def mock_bad_solver_fourth_required(A, n, t, substeps): + pass + + @pytest.mark.parametrize("scheme", dummy_operator.SCHEMES) def test_integrator(run_in_tmpdir, scheme): """Test the integrators against their expected values""" @@ -226,13 +250,71 @@ def test_integrator(run_in_tmpdir, scheme): integrator = bundle.solver(operator, [0.75], 1, solver="cram16") assert integrator.solver is cram.CRAM16 + integrator = bundle.solver(operator, [0.75], 1, solver=cram.Cram48Solver, + substeps=2) + assert integrator.solver is cram.Cram48Solver + assert integrator.substeps == 2 + integrator.solver = mock_good_solver assert integrator.solver is mock_good_solver - lfunc = lambda A, n, t: mock_good_solver(A, n, t) + lfunc = lambda A, n, t, substeps=1: mock_good_solver(A, n, t, substeps) integrator.solver = lfunc assert integrator.solver is lfunc + integrator.solver = mock_good_solver_substeps + assert integrator.solver is mock_good_solver_substeps + + +def test_custom_solver_with_default_substeps(monkeypatch): + operator = dummy_operator.DummyOperator() + n = operator.initial_condition() + rates = operator(n, 1.0).rates + integrator = PredictorIntegrator( + operator, [0.75], power=1.0, solver=mock_good_solver) + monkeypatch.setattr(pool, "USE_MULTIPROCESSING", False) + + _, result = integrator._timed_deplete(n, rates, 0.75) + + np.testing.assert_array_equal(result[0], n[0]) + + +def test_substep_aware_custom_solver_receives_substeps(monkeypatch): + operator = dummy_operator.DummyOperator() + n = operator.initial_condition() + rates = operator(n, 1.0).rates + integrator = PredictorIntegrator( + operator, [0.75], power=1.0, solver=mock_good_solver_substeps, + substeps=3) + monkeypatch.setattr(pool, "USE_MULTIPROCESSING", False) + + _, result = integrator._timed_deplete(n, rates, 0.75) + + np.testing.assert_array_equal(result[0], n[0] + 3) + + +def test_custom_solver_propagates_substeps_error(monkeypatch): + operator = dummy_operator.DummyOperator() + n = operator.initial_condition() + rates = operator(n, 1.0).rates + integrator = PredictorIntegrator( + operator, [0.75], power=1.0, + solver=mock_unsupported_substeps_solver, substeps=2) + monkeypatch.setattr(pool, "USE_MULTIPROCESSING", False) + + with pytest.raises(NotImplementedError, match="not supported"): + integrator._timed_deplete(n, rates, 0.75) + + +def test_custom_solver_requires_four_args(): + op = MagicMock() + op.prev_res = None + op.chain = None + op.heavy_metal = 1.0 + + with pytest.raises(ValueError, match="four arguments"): + PredictorIntegrator(op, [1], power=1, solver=mock_bad_solver_nargs) + @pytest.mark.parametrize("integrator", INTEGRATORS) def test_timesteps(integrator): From 806fb4ce774dc4e0e4eb7b749b95e98e1ed3cbc3 Mon Sep 17 00:00:00 2001 From: "Travis L." Date: Mon, 27 Apr 2026 08:40:44 -0600 Subject: [PATCH 317/373] Clean up MCPL references (#3927) --- docs/source/usersguide/install.rst | 10 +++++----- src/output.cpp | 5 ----- 2 files changed, 5 insertions(+), 10 deletions(-) diff --git a/docs/source/usersguide/install.rst b/docs/source/usersguide/install.rst index 1ef2f574b..2a0d301d4 100644 --- a/docs/source/usersguide/install.rst +++ b/docs/source/usersguide/install.rst @@ -331,11 +331,11 @@ Prerequisites This option allows OpenMC to read and write MCPL (Monte Carlo Particle Lists) files instead of .h5 files for sources (external source - distribution, k-eigenvalue source distribution, and surface sources). To - turn this option on in the CMake configuration step, add the following - option:: - - cmake -DOPENMC_USE_MCPL=on .. + distribution, k-eigenvalue source distribution, and surface sources). + OpenMC does not need any particular build option to use this, but MCPL + must be installed on the system in order to do so. Refer to the + `MCPL documentation `_ + for instructions on how to accomplish this. * NCrystal_ library for defining materials with enhanced thermal neutron transport diff --git a/src/output.cpp b/src/output.cpp index c66c313dc..f8c0f2a97 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -321,7 +321,6 @@ void print_build_info() std::string png(n); std::string profiling(n); std::string coverage(n); - std::string mcpl(n); std::string uwuw(n); std::string strict_fp(n); @@ -337,9 +336,6 @@ void print_build_info() #ifdef OPENMC_LIBMESH_ENABLED libmesh = y; #endif -#ifdef OPENMC_MCPL - mcpl = y; -#endif #ifdef USE_LIBPNG png = y; #endif @@ -369,7 +365,6 @@ void print_build_info() fmt::print("PNG support: {}\n", png); fmt::print("DAGMC support: {}\n", dagmc); fmt::print("libMesh support: {}\n", libmesh); - fmt::print("MCPL support: {}\n", mcpl); fmt::print("Coverage testing: {}\n", coverage); fmt::print("Profiling flags: {}\n", profiling); fmt::print("UWUW support: {}\n", uwuw); From 1116c4bdc04e64dfe1dfb528376919de027b3134 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 28 Apr 2026 09:02:08 -0500 Subject: [PATCH 318/373] Support multiple meshes in R2S calculations (#3860) --- docs/source/usersguide/decay_sources.rst | 19 ++ openmc/deplete/microxs.py | 137 +++++++------ openmc/deplete/r2s.py | 234 +++++++++++++---------- tests/unit_tests/test_deplete_microxs.py | 6 +- tests/unit_tests/test_r2s.py | 75 +++++++- 5 files changed, 308 insertions(+), 163 deletions(-) diff --git a/docs/source/usersguide/decay_sources.rst b/docs/source/usersguide/decay_sources.rst index 398680e74..21981fdaa 100644 --- a/docs/source/usersguide/decay_sources.rst +++ b/docs/source/usersguide/decay_sources.rst @@ -190,6 +190,25 @@ we would run:: r2s.run(timesteps, source_rates, mat_vol_kwargs={'n_samples': 10_000_000}) +It is also possible to use multiple meshes by passing a list of meshes instead +of a single mesh. This can be useful, for example, when different regions of the +model require different mesh resolutions. The meshes are assumed to be +**non-overlapping**; each element--material combination across all meshes is +treated as an independent activation region, and all meshes are handled in a +single neutron transport solve. For example:: + + # Fine mesh near the activation target + mesh_fine = openmc.RegularMesh() + mesh_fine.dimension = (10, 10, 10) + ... + + # Coarse mesh for the surrounding region + mesh_coarse = openmc.RegularMesh() + mesh_coarse.dimension = (5, 5, 5) + ... + + r2s = openmc.deplete.R2SManager(model, [mesh_fine, mesh_coarse]) + Direct 1-Step (D1S) Calculations ================================ diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index e6e2dbce2..687cf646f 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -36,7 +36,8 @@ DomainTypes: TypeAlias = Union[ Sequence[openmc.Cell], Sequence[openmc.Universe], openmc.MeshBase, - openmc.Filter + openmc.Filter, + Sequence[openmc.Filter] ] @@ -69,8 +70,12 @@ def get_microxs_and_flux( ---------- model : openmc.Model OpenMC model object. Must contain geometry, materials, and settings. - domains : list of openmc.Material or openmc.Cell or openmc.Universe, or openmc.MeshBase, or openmc.Filter + domains : list of openmc.Material or openmc.Cell or openmc.Universe, or openmc.MeshBase, or openmc.Filter, or list of openmc.Filter Domains in which to tally reaction rates, or a spatial tally filter. + A list of filters can be provided to create one set of tallies per + filter (e.g., one :class:`~openmc.MeshMaterialFilter` per mesh) that + are all evaluated in a single transport solve. Results are + concatenated across all filters in order. nuclides : list of str Nuclides to get cross sections for. If not specified, all burnable nuclides from the depletion chain file are used. @@ -142,26 +147,24 @@ def get_microxs_and_flux( else: energy_filter = openmc.EnergyFilter(energies) + # Build list of domain filters if isinstance(domains, openmc.Filter): - domain_filter = domains + domain_filters = [domains] elif isinstance(domains, openmc.MeshBase): - domain_filter = openmc.MeshFilter(domains) + domain_filters = [openmc.MeshFilter(domains)] + elif isinstance(domains, Sequence) and len(domains) > 0 and \ + isinstance(domains[0], openmc.Filter): + domain_filters = list(domains) elif isinstance(domains[0], openmc.Material): - domain_filter = openmc.MaterialFilter(domains) + domain_filters = [openmc.MaterialFilter(domains)] elif isinstance(domains[0], openmc.Cell): - domain_filter = openmc.CellFilter(domains) + domain_filters = [openmc.CellFilter(domains)] elif isinstance(domains[0], openmc.Universe): - domain_filter = openmc.UniverseFilter(domains) + domain_filters = [openmc.UniverseFilter(domains)] else: raise ValueError(f"Unsupported domain type: {type(domains[0])}") - flux_tally = openmc.Tally(name='MicroXS flux') - flux_tally.filters = [domain_filter, energy_filter] - flux_tally.scores = ['flux'] - model.tallies = [flux_tally] - - # Prepare reaction-rate tally for 'direct' or subset for 'flux' with opts - rr_tally = None + # Prepare reaction-rate nuclides/reactions rr_nuclides: list[str] = [] rr_reactions: list[str] = [] if reaction_rate_mode == 'direct': @@ -177,20 +180,33 @@ def get_microxs_and_flux( if rr_reactions: rr_reactions = [r for r in rr_reactions if r in set(reactions)] - # Only construct tally if both lists are non-empty - if rr_nuclides and rr_reactions: - rr_tally = openmc.Tally(name='MicroXS RR') - # Use 1-group energy filter for RR in flux mode - if reaction_rate_mode == 'flux': - rr_energy_filter = openmc.EnergyFilter( - [energy_filter.values[0], energy_filter.values[-1]]) - else: - rr_energy_filter = energy_filter - rr_tally.filters = [domain_filter, rr_energy_filter] - rr_tally.nuclides = rr_nuclides - rr_tally.multiply_density = False - rr_tally.scores = rr_reactions - model.tallies.append(rr_tally) + # Use 1-group energy filter for RR in flux mode + has_rr = bool(rr_nuclides and rr_reactions) + if has_rr and reaction_rate_mode == 'flux': + rr_energy_filter = openmc.EnergyFilter( + [energy_filter.values[0], energy_filter.values[-1]]) + else: + rr_energy_filter = energy_filter + + # Create one flux tally (and optionally one RR tally) per domain filter. + flux_tallies = [] + rr_tallies = [] + model.tallies = [] + for i, domain_filter in enumerate(domain_filters): + flux_tally = openmc.Tally(name=f'MicroXS flux {i}') + flux_tally.filters = [domain_filter, energy_filter] + flux_tally.scores = ['flux'] + model.tallies.append(flux_tally) + flux_tallies.append(flux_tally) + + if has_rr: + rr_tally = openmc.Tally(name=f'MicroXS RR {i}') + rr_tally.filters = [domain_filter, rr_energy_filter] + rr_tally.nuclides = rr_nuclides + rr_tally.multiply_density = False + rr_tally.scores = rr_reactions + model.tallies.append(rr_tally) + rr_tallies.append(rr_tally) if openmc.lib.is_initialized: openmc.lib.finalize() @@ -227,40 +243,41 @@ def get_microxs_and_flux( # Read in tally results (on all ranks) with StatePoint(statepoint_path) as sp: - if rr_tally is not None: - rr_tally = sp.tallies[rr_tally.id] - rr_tally._read_results() - flux_tally = sp.tallies[flux_tally.id] - flux_tally._read_results() + for i in range(len(flux_tallies)): + flux_tallies[i] = sp.tallies[flux_tallies[i].id] + flux_tallies[i]._read_results() + if rr_tallies: + rr_tallies[i] = sp.tallies[rr_tallies[i].id] + rr_tallies[i]._read_results() - # Get flux values and make energy groups last dimension - flux = flux_tally.get_reshaped_data() # (domains, groups, 1, 1) - flux = np.moveaxis(flux, 1, -1) # (domains, 1, 1, groups) + # Concatenate results across all domain filters + fluxes = [] + all_flux_arrays = [] + for flux_tally in flux_tallies: + # Get flux values and make energy groups last dimension + flux = flux_tally.get_reshaped_data() # (domains, groups, 1, 1) + flux = np.moveaxis(flux, 1, -1) # (domains, 1, 1, groups) + all_flux_arrays.append(flux) + fluxes.extend(flux.squeeze((1, 2))) - # Create list where each item corresponds to one domain - fluxes = list(flux.squeeze((1, 2))) + # If we built reaction-rate tallies, compute microscopic cross sections + if rr_tallies: + direct_micros = [] + for flux_arr, rr_tally in zip(all_flux_arrays, rr_tallies): + flux = flux_arr + # Get reaction rates and make energy groups last dimension + reaction_rates = rr_tally.get_reshaped_data() # (domains, groups, nuclides, reactions) + reaction_rates = np.moveaxis(reaction_rates, 1, -1) # (domains, nuclides, reactions, groups) - # If we built a reaction-rate tally, compute microscopic cross sections - if rr_tally is not None: - # Get reaction rates - reaction_rates = rr_tally.get_reshaped_data() # (domains, groups, nuclides, reactions) + # If RR is 1-group, sum flux over groups + if reaction_rate_mode == "flux": + flux = flux.sum(axis=-1, keepdims=True) - # Make energy groups last dimension - reaction_rates = np.moveaxis(reaction_rates, 1, -1) # (domains, nuclides, reactions, groups) - - # If RR is 1-group, sum flux over groups - if reaction_rate_mode == "flux": - flux = flux.sum(axis=-1, keepdims=True) # (domains, 1, 1, 1) - - # Divide RR by flux to get microscopic cross sections. The indexing - # ensures that only non-zero flux values are used, and broadcasting is - # applied to align the shapes of reaction_rates and flux for division. - xs = np.zeros_like(reaction_rates) # (domains, nuclides, reactions, groups) - d, _, _, g = np.nonzero(flux) - xs[d, ..., g] = reaction_rates[d, ..., g] / flux[d, :, :, g] - - # Create lists where each item corresponds to one domain - direct_micros = [MicroXS(xs_i, rr_nuclides, rr_reactions) for xs_i in xs] + xs = np.zeros_like(reaction_rates) + d, _, _, g = np.nonzero(flux) + xs[d, ..., g] = reaction_rates[d, ..., g] / flux[d, :, :, g] + direct_micros.extend( + MicroXS(xs_i, rr_nuclides, rr_reactions) for xs_i in xs) # If using flux mode, compute flux-collapsed microscopic XS if reaction_rate_mode == 'flux': @@ -273,9 +290,9 @@ def get_microxs_and_flux( ) for flux_i in fluxes] # Decide which micros to use and merge if needed - if reaction_rate_mode == 'flux' and rr_tally is not None: + if reaction_rate_mode == 'flux' and rr_tallies: micros = [m1.merge(m2) for m1, m2 in zip(flux_micros, direct_micros)] - elif rr_tally is not None: + elif rr_tallies: micros = direct_micros else: micros = flux_micros diff --git a/openmc/deplete/r2s.py b/openmc/deplete/r2s.py index 57bbe437f..10d7fdd50 100644 --- a/openmc/deplete/r2s.py +++ b/openmc/deplete/r2s.py @@ -13,11 +13,11 @@ from .results import Results from ..checkvalue import PathLike from ..mpi import comm from openmc.lib import TemporarySession -from openmc.utility_funcs import change_directory def get_activation_materials( - model: openmc.Model, mmv: openmc.MeshMaterialVolumes + model: openmc.Model, + mmv_list: list[openmc.MeshMaterialVolumes] ) -> openmc.Materials: """Get a list of activation materials for each mesh element/material. @@ -31,35 +31,35 @@ def get_activation_materials( ---------- model : openmc.Model The full model containing the geometry and materials. - mmv : openmc.MeshMaterialVolumes - The mesh material volumes object containing the materials and their - volumes for each mesh element. + mmv_list : list of openmc.MeshMaterialVolumes + List of mesh material volumes objects, one per mesh, containing the + materials and their volumes for each mesh element. Returns ------- openmc.Materials A list of materials, each corresponding to a unique mesh element and - material combination. + material combination across all meshes. """ - # Get the material ID, volume, and element index for each element-material - # combination - mat_ids = mmv._materials[mmv._materials > -1] - volumes = mmv._volumes[mmv._materials > -1] - elems, _ = np.where(mmv._materials > -1) - # Get all materials in the model material_dict = model._get_all_materials() # Create a new activation material for each element-material combination + # across all meshes materials = openmc.Materials() - for elem, mat_id, vol in zip(elems, mat_ids, volumes): - mat = material_dict[mat_id] - new_mat = mat.clone() - new_mat.depletable = True - new_mat.name = f'Element {elem}, Material {mat_id}' - new_mat.volume = vol - materials.append(new_mat) + for mesh_idx, mmv in enumerate(mmv_list): + mat_ids = mmv._materials[mmv._materials > -1] + volumes = mmv._volumes[mmv._materials > -1] + elems, _ = np.where(mmv._materials > -1) + + for elem, mat_id, vol in zip(elems, mat_ids, volumes): + mat = material_dict[mat_id] + new_mat = mat.clone() + new_mat.depletable = True + new_mat.name = f'Mesh {mesh_idx}, Element {elem}, Material {mat_id}' + new_mat.volume = vol + materials.append(new_mat) return materials @@ -70,7 +70,9 @@ class R2SManager: This class is responsible for managing the materials and sources needed for mesh-based or cell-based R2S calculations. It provides methods to get activation materials and decay photon sources based on the mesh/cells and - materials in the OpenMC model. + materials in the OpenMC model. Multiple meshes can be specified as domains, + in which case each element--material combination of each mesh is treated as + an activation region (meshes are assumed to be non-overlapping). This class supports the use of a different models for the neutron and photon transport calculation. However, for cell-based calculations, it assumes that @@ -83,17 +85,20 @@ class R2SManager: ---------- neutron_model : openmc.Model The OpenMC model to use for neutron transport. - domains : openmc.MeshBase or Sequence[openmc.Cell] - The mesh or a sequence of cells that represent the spatial units over - which the R2S calculation will be performed. + domains : openmc.MeshBase or Sequence[openmc.MeshBase] or Sequence[openmc.Cell] + The mesh(es) or a sequence of cells that represent the spatial units + over which the R2S calculation will be performed. When a single + :class:`~openmc.MeshBase` or a sequence of meshes is given, each + element--material combination across all meshes is treated as an + activation region. photon_model : openmc.Model, optional The OpenMC model to use for photon transport calculations. If None, a shallow copy of the neutron_model will be created and used. Attributes ---------- - domains : openmc.MeshBase or Sequence[openmc.Cell] - The mesh or a sequence of cells that represent the spatial units over + domains : list of openmc.MeshBase or Sequence[openmc.Cell] + The meshes or a sequence of cells that represent the spatial units over which the R2S calculation will be performed. neutron_model : openmc.Model The OpenMC model used for neutron transport. @@ -101,7 +106,7 @@ class R2SManager: The OpenMC model used for photon transport calculations. method : {'mesh-based', 'cell-based'} Indicates whether the R2S calculation uses mesh elements ('mesh-based') - as the spatial discetization or a list of a cells ('cell-based'). + as the spatial discretization or a list of cells ('cell-based'). results : dict A dictionary that stores results from the R2S calculation. @@ -109,7 +114,7 @@ class R2SManager: def __init__( self, neutron_model: openmc.Model, - domains: openmc.MeshBase | Sequence[openmc.Cell], + domains: openmc.MeshBase | Sequence[openmc.MeshBase] | Sequence[openmc.Cell], photon_model: openmc.Model | None = None, ): self.neutron_model = neutron_model @@ -126,9 +131,14 @@ class R2SManager: self.photon_model = photon_model if isinstance(domains, openmc.MeshBase): self.method = 'mesh-based' + self.domains = [domains] + elif isinstance(domains, Sequence) and len(domains) > 0 and \ + isinstance(domains[0], openmc.MeshBase): + self.method = 'mesh-based' + self.domains = list(domains) else: self.method = 'cell-based' - self.domains = domains + self.domains = list(domains) self.results = {} def run( @@ -243,11 +253,13 @@ class R2SManager: ): """Run the neutron transport step. - This step computes the material volume fractions on the mesh, creates a - mesh-material filter, and retrieves the fluxes and microscopic cross - sections for each mesh/material combination. This step will populate the - 'fluxes' and 'micros' keys in the results dictionary. For a mesh-based - calculation, it will also populate the 'mesh_material_volumes' key. + This step computes the material volume fractions on each mesh, creates + mesh-material filters, and retrieves the fluxes and microscopic cross + sections for each mesh/material combination via a single transport + solve. This step will populate the 'fluxes' and 'micros' keys in the + results dictionary. For a mesh-based calculation, it will also populate + the 'mesh_material_volumes' key (a list of + :class:`~openmc.MeshMaterialVolumes`, one per mesh). Parameters ---------- @@ -266,19 +278,28 @@ class R2SManager: output_dir.mkdir(parents=True, exist_ok=True) if self.method == 'mesh-based': - # Compute material volume fractions on the mesh + # Compute material volume fractions on each mesh if mat_vol_kwargs is None: mat_vol_kwargs = {} mat_vol_kwargs.setdefault('bounding_boxes', True) - self.results['mesh_material_volumes'] = mmv = comm.bcast( - self.domains.material_volumes(self.neutron_model, **mat_vol_kwargs)) - # Save results to file - if comm.rank == 0: - mmv.save(output_dir / 'mesh_material_volumes.npz') + mmv_list = [] + domain_filters = [] + for i, mesh in enumerate(self.domains): + mmv = comm.bcast( + mesh.material_volumes(self.neutron_model, **mat_vol_kwargs)) + mmv_list.append(mmv) - # Create mesh-material filter based on what combos were found - domains = openmc.MeshMaterialFilter.from_volumes(self.domains, mmv) + # Save results to file + if comm.rank == 0: + mmv.save(output_dir / f'mesh_material_volumes_{i}.npz') + + # Create mesh-material filter for this mesh + domain_filters.append( + openmc.MeshMaterialFilter.from_volumes(mesh, mmv)) + + self.results['mesh_material_volumes'] = mmv_list + domains = domain_filters else: domains: Sequence[openmc.Cell] = self.domains @@ -357,8 +378,9 @@ class R2SManager: if self.method == 'mesh-based': # Get unique material for each (mesh, material) combination - mmv = self.results['mesh_material_volumes'] - self.results['activation_materials'] = get_activation_materials(self.neutron_model, mmv) + mmv_list = self.results['mesh_material_volumes'] + self.results['activation_materials'] = get_activation_materials( + self.neutron_model, mmv_list) else: # Create unique material for each cell activation_mats = openmc.Materials() @@ -468,12 +490,20 @@ class R2SManager: # photon model if it is different from the neutron model to account for # potential material changes if self.method == 'mesh-based' and different_photon_model: - self.results['mesh_material_volumes_photon'] = photon_mmv = comm.bcast( - self.domains.material_volumes(self.photon_model, **mat_vol_kwargs)) + if mat_vol_kwargs is None: + mat_vol_kwargs = {} + photon_mmv_list = [] + for i, mesh in enumerate(self.domains): + photon_mmv = comm.bcast( + mesh.material_volumes(self.photon_model, **mat_vol_kwargs)) + photon_mmv_list.append(photon_mmv) - # Save photon MMV results to file - if comm.rank == 0: - photon_mmv.save(output_dir / 'mesh_material_volumes.npz') + # Save photon MMV results to file + if comm.rank == 0: + photon_mmv.save( + output_dir / f'mesh_material_volumes_{i}.npz') + + self.results['mesh_material_volumes_photon'] = photon_mmv_list if comm.rank == 0: tally_ids = [tally.id for tally in self.photon_model.tallies] @@ -543,7 +573,7 @@ class R2SManager: ) -> list[openmc.IndependentSource]: """Create decay photon source for a mesh-based calculation. - For each mesh element-material combination, an + For each mesh element-material combination across all meshes, an :class:`~openmc.IndependentSource` is created with a :class:`~openmc.stats.Box` spatial distribution based on the bounding box of the material within the mesh element. A material constraint is @@ -575,52 +605,56 @@ class R2SManager: index_mat = 0 # Get various results from previous steps - mat_vols = self.results['mesh_material_volumes'] + mmv_list = self.results['mesh_material_volumes'] materials = self.results['activation_materials'] results = self.results['depletion_results'] - photon_mat_vols = self.results.get('mesh_material_volumes_photon') + photon_mmv_list = self.results.get('mesh_material_volumes_photon') - # Total number of mesh elements - n_elements = mat_vols.num_elements + for mesh_idx, mat_vols in enumerate(mmv_list): + photon_mat_vols = photon_mmv_list[mesh_idx] \ + if photon_mmv_list is not None else None - for index_elem in range(n_elements): - # Determine which materials exist in the photon model for this element - if photon_mat_vols is not None: - photon_materials = { - mat_id - for mat_id, _ in photon_mat_vols.by_element(index_elem) - if mat_id is not None - } + # Total number of mesh elements for this mesh + n_elements = mat_vols.num_elements - for mat_id, _, bbox in mat_vols.by_element(index_elem, include_bboxes=True): - # Skip void volume - if mat_id is None: - continue + for index_elem in range(n_elements): + # Determine which materials exist in the photon model for this element + if photon_mat_vols is not None: + photon_materials = { + mat_id + for mat_id, _ in photon_mat_vols.by_element(index_elem) + if mat_id is not None + } - # Skip if this material doesn't exist in photon model - if photon_mat_vols is not None and mat_id not in photon_materials: + for mat_id, _, bbox in mat_vols.by_element(index_elem, include_bboxes=True): + # Skip void volume + if mat_id is None: + continue + + # Skip if this material doesn't exist in photon model + if photon_mat_vols is not None and mat_id not in photon_materials: + index_mat += 1 + continue + + # Get activated material composition + original_mat = materials[index_mat] + activated_mat = results[time_index].get_material(str(original_mat.id)) + + # Create decay photon source + energy = activated_mat.get_decay_photon_energy() + if energy is not None: + strength = energy.integral() + space = openmc.stats.Box(*bbox) + sources.append(openmc.IndependentSource( + space=space, + energy=energy, + particle='photon', + strength=strength, + constraints={'domains': [mat_dict[mat_id]]} + )) + + # Increment index of activated material index_mat += 1 - continue - - # Get activated material composition - original_mat = materials[index_mat] - activated_mat = results[time_index].get_material(str(original_mat.id)) - - # Create decay photon source - energy = activated_mat.get_decay_photon_energy() - if energy is not None: - strength = energy.integral() - space = openmc.stats.Box(*bbox) - sources.append(openmc.IndependentSource( - space=space, - energy=energy, - particle='photon', - strength=strength, - constraints={'domains': [mat_dict[mat_id]]} - )) - - # Increment index of activated material - index_mat += 1 return sources @@ -638,10 +672,13 @@ class R2SManager: # Load neutron transport results neutron_dir = path / 'neutron_transport' if self.method == 'mesh-based': - mmv_file = neutron_dir / 'mesh_material_volumes.npz' - if mmv_file.exists(): - self.results['mesh_material_volumes'] = \ - openmc.MeshMaterialVolumes.from_npz(mmv_file) + mmv_files = sorted(neutron_dir.glob('mesh_material_volumes*.npz'), + key=lambda p: int(p.stem.split('_')[-1]) + if p.stem[-1].isdigit() else 0) + if mmv_files: + self.results['mesh_material_volumes'] = [ + openmc.MeshMaterialVolumes.from_npz(f) for f in mmv_files + ] fluxes_file = neutron_dir / 'fluxes.npy' if fluxes_file.exists(): self.results['fluxes'] = list(np.load(fluxes_file, allow_pickle=True)) @@ -665,10 +702,15 @@ class R2SManager: # Load photon mesh material volumes if they exist (for mesh-based calculations) if self.method == 'mesh-based': - photon_mmv_file = photon_dir / 'mesh_material_volumes.npz' - if photon_mmv_file.exists(): - self.results['mesh_material_volumes_photon'] = \ - openmc.MeshMaterialVolumes.from_npz(photon_mmv_file) + photon_mmv_files = sorted( + photon_dir.glob('mesh_material_volumes*.npz'), + key=lambda p: int(p.stem.split('_')[-1]) + if p.stem[-1].isdigit() else 0) + if photon_mmv_files: + self.results['mesh_material_volumes_photon'] = [ + openmc.MeshMaterialVolumes.from_npz(f) + for f in photon_mmv_files + ] # Load tally IDs from JSON file tally_ids_path = photon_dir / 'tally_ids.json' diff --git a/tests/unit_tests/test_deplete_microxs.py b/tests/unit_tests/test_deplete_microxs.py index 340ba6163..26529e6ce 100644 --- a/tests/unit_tests/test_deplete_microxs.py +++ b/tests/unit_tests/test_deplete_microxs.py @@ -165,11 +165,11 @@ def test_hybrid_tally_setup(): # Check that both tallies were created with the expected properties tally_names = [t.name for t in captured['tallies']] - assert 'MicroXS flux' in tally_names - assert 'MicroXS RR' in tally_names + assert 'MicroXS flux 0' in tally_names + assert 'MicroXS RR 0' in tally_names # Check that the RR tally has the expected nuclides and reactions - rr = next(t for t in captured['tallies'] if t.name == 'MicroXS RR') + rr = next(t for t in captured['tallies'] if t.name == 'MicroXS RR 0') assert rr.nuclides == ['U235'] assert rr.scores == ['fission'] diff --git a/tests/unit_tests/test_r2s.py b/tests/unit_tests/test_r2s.py index a94f85c8c..266bd4976 100644 --- a/tests/unit_tests/test_r2s.py +++ b/tests/unit_tests/test_r2s.py @@ -6,7 +6,7 @@ from openmc.deplete import Chain, R2SManager @pytest.fixture -def simple_model_and_mesh(tmp_path): +def simple_model_and_mesh(): # Define two materials: water and Ni h2o = openmc.Material() h2o.add_nuclide("H1", 2.0) @@ -68,7 +68,7 @@ def test_r2s_mesh_expected_output(simple_model_and_mesh, tmp_path): nt = Path(outdir) / 'neutron_transport' assert (nt / 'fluxes.npy').exists() assert (nt / 'micros.h5').exists() - assert (nt / 'mesh_material_volumes.npz').exists() + assert (nt / 'mesh_material_volumes_0.npz').exists() act = Path(outdir) / 'activation' assert (act / 'depletion_results.h5').exists() pt = Path(outdir) / 'photon_transport' @@ -78,7 +78,8 @@ def test_r2s_mesh_expected_output(simple_model_and_mesh, tmp_path): # Basic results structure checks assert len(r2s.results['fluxes']) == 2 assert len(r2s.results['micros']) == 2 - assert len(r2s.results['mesh_material_volumes']) == 2 + assert len(r2s.results['mesh_material_volumes']) == 1 + assert len(r2s.results['mesh_material_volumes'][0]) == 2 assert len(r2s.results['activation_materials']) == 2 assert len(r2s.results['depletion_results']) == 2 @@ -93,11 +94,77 @@ def test_r2s_mesh_expected_output(simple_model_and_mesh, tmp_path): r2s_loaded.load_results(outdir) assert len(r2s_loaded.results['fluxes']) == 2 assert len(r2s_loaded.results['micros']) == 2 - assert len(r2s_loaded.results['mesh_material_volumes']) == 2 + assert len(r2s_loaded.results['mesh_material_volumes']) == 1 + assert len(r2s_loaded.results['mesh_material_volumes'][0]) == 2 assert len(r2s_loaded.results['activation_materials']) == 2 assert len(r2s_loaded.results['depletion_results']) == 2 +def test_r2s_multi_mesh(simple_model_and_mesh, tmp_path): + model, _, _ = simple_model_and_mesh + + # Two 1x1x1 meshes that together cover the full domain, split along y. + # Each mesh element spans the full x range [-10, 10], crossing the x=0 + # material boundary, so both meshes contain both materials within their + # single element. + mesh1 = openmc.RegularMesh() + mesh1.lower_left = (-10.0, -10.0, -10.0) + mesh1.upper_right = (10.0, 0.0, 10.0) + mesh1.dimension = (1, 1, 1) + mesh2 = openmc.RegularMesh() + mesh2.lower_left = (-10.0, 0.0, -10.0) + mesh2.upper_right = (10.0, 10.0, 10.0) + mesh2.dimension = (1, 1, 1) + + r2s = R2SManager(model, [mesh1, mesh2]) + chain = Chain.from_xml(Path(__file__).parents[1] / "chain_ni.xml") + + outdir = r2s.run( + timesteps=[(1.0, 'd')], + source_rates=[1.0], + photon_time_indices=[1], + output_dir=tmp_path, + chain_file=chain, + ) + + # Check that per-mesh MMV files were written + nt = Path(outdir) / 'neutron_transport' + assert (nt / 'fluxes.npy').exists() + assert (nt / 'micros.h5').exists() + assert (nt / 'mesh_material_volumes_0.npz').exists() + assert (nt / 'mesh_material_volumes_1.npz').exists() + act = Path(outdir) / 'activation' + assert (act / 'depletion_results.h5').exists() + pt = Path(outdir) / 'photon_transport' + assert (pt / 'tally_ids.json').exists() + assert (pt / 'time_1' / 'statepoint.10.h5').exists() + + # Two meshes, each with 1 element containing both materials → + # 2 element-material combinations per mesh, 4 total + assert len(r2s.results['mesh_material_volumes']) == 2 + assert len(r2s.results['mesh_material_volumes'][0]) == 2 + assert len(r2s.results['mesh_material_volumes'][1]) == 2 + assert len(r2s.results['fluxes']) == 4 + assert len(r2s.results['micros']) == 4 + assert len(r2s.results['activation_materials']) == 4 + assert len(r2s.results['depletion_results']) == 2 + + # Activation material names encode mesh index + amats = r2s.results['activation_materials'] + assert all(m.depletable for m in amats) + assert any('Mesh 0' in m.name for m in amats) + assert any('Mesh 1' in m.name for m in amats) + + # Check loading results + r2s_loaded = R2SManager(model, [mesh1, mesh2]) + r2s_loaded.load_results(outdir) + assert len(r2s_loaded.results['mesh_material_volumes']) == 2 + assert len(r2s_loaded.results['mesh_material_volumes'][0]) == 2 + assert len(r2s_loaded.results['mesh_material_volumes'][1]) == 2 + assert len(r2s_loaded.results['activation_materials']) == 4 + assert len(r2s_loaded.results['depletion_results']) == 2 + + def test_r2s_cell_expected_output(simple_model_and_mesh, tmp_path): model, (c1, c2), _ = simple_model_and_mesh From 368ea069ca6ab1bdc6145855223d5c6b4dc6aa47 Mon Sep 17 00:00:00 2001 From: Jack Fletcher <115663563+j-fletcher@users.noreply.github.com> Date: Tue, 28 Apr 2026 17:10:03 -0400 Subject: [PATCH 319/373] Local adjoint source for Random Ray (#3717) --- docs/source/io_formats/settings.rst | 39 +- docs/source/methods/random_ray.rst | 46 +- docs/source/methods/variance_reduction.rst | 16 +- docs/source/usersguide/random_ray.rst | 55 +- docs/source/usersguide/variance_reduction.rst | 94 ++- .../openmc/random_ray/flat_source_domain.h | 8 +- .../openmc/random_ray/random_ray_simulation.h | 17 +- include/openmc/source.h | 1 + include/openmc/weight_windows.h | 3 + openmc/examples.py | 309 ++++++++ openmc/model/model.py | 44 ++ openmc/settings.py | 39 +- openmc/tallies.py | 91 ++- openmc/weight_windows.py | 57 +- src/random_ray/flat_source_domain.cpp | 101 ++- src/random_ray/random_ray_simulation.cpp | 217 +++--- src/settings.cpp | 22 +- src/source.cpp | 3 + src/weight_windows.cpp | 9 +- .../inputs_true.dat | 12 +- .../random_ray_adjoint_k_eff/inputs_true.dat | 12 +- .../random_ray_adjoint_local/__init__.py | 0 .../random_ray_adjoint_local/inputs_true.dat | 293 ++++++++ .../random_ray_adjoint_local/results_true.dat | 15 + .../random_ray_adjoint_local/test.py | 35 + .../infinite_medium/inputs_true.dat | 12 +- .../material_wise/inputs_true.dat | 12 +- .../stochastic_slab/inputs_true.dat | 12 +- .../infinite_medium/inputs_true.dat | 12 +- .../material_wise/inputs_true.dat | 12 +- .../stochastic_slab/inputs_true.dat | 12 +- .../infinite_medium/model/inputs_true.dat | 12 +- .../infinite_medium/user/inputs_true.dat | 12 +- .../stochastic_slab/model/inputs_true.dat | 12 +- .../stochastic_slab/user/inputs_true.dat | 12 +- .../infinite_medium/inputs_true.dat | 12 +- .../material_wise/inputs_true.dat | 12 +- .../stochastic_slab/inputs_true.dat | 12 +- .../eigen/inputs_true.dat | 12 +- .../fs/inputs_true.dat | 12 +- .../inputs_true.dat | 12 +- .../inputs_true.dat | 12 +- .../random_ray_entropy/settings.xml | 12 +- .../cell/inputs_true.dat | 12 +- .../material/inputs_true.dat | 12 +- .../universe/inputs_true.dat | 12 +- .../linear/inputs_true.dat | 12 +- .../linear_xy/inputs_true.dat | 12 +- .../flat/inputs_true.dat | 12 +- .../linear/inputs_true.dat | 12 +- .../False/inputs_true.dat | 12 +- .../True/inputs_true.dat | 12 +- .../flat/inputs_true.dat | 12 +- .../linear_xy/inputs_true.dat | 12 +- .../random_ray_halton_samples/inputs_true.dat | 12 +- .../random_ray_k_eff/inputs_true.dat | 12 +- .../random_ray_k_eff_mesh/inputs_true.dat | 12 +- .../random_ray_linear/linear/inputs_true.dat | 12 +- .../linear_xy/inputs_true.dat | 12 +- .../random_ray_low_density/inputs_true.dat | 12 +- .../inputs_true.dat | 12 +- .../random_ray_s2/inputs_true.dat | 12 +- .../random_ray_void/flat/inputs_true.dat | 12 +- .../random_ray_void/linear/inputs_true.dat | 12 +- .../hybrid/inputs_true.dat | 12 +- .../naive/inputs_true.dat | 12 +- .../simulation_averaged/inputs_true.dat | 12 +- .../hybrid/inputs_true.dat | 12 +- .../naive/inputs_true.dat | 12 +- .../simulation_averaged/inputs_true.dat | 12 +- .../weightwindows_fw_cadis/inputs_true.dat | 12 +- .../weightwindows_fw_cadis_local/__init__.py | 0 .../inputs_true.dat | 273 +++++++ .../results_true.dat | 696 ++++++++++++++++++ .../weightwindows_fw_cadis_local/test.py | 42 ++ .../flat/inputs_true.dat | 12 +- .../linear/inputs_true.dat | 12 +- 77 files changed, 2663 insertions(+), 462 deletions(-) create mode 100644 tests/regression_tests/random_ray_adjoint_local/__init__.py create mode 100644 tests/regression_tests/random_ray_adjoint_local/inputs_true.dat create mode 100644 tests/regression_tests/random_ray_adjoint_local/results_true.dat create mode 100644 tests/regression_tests/random_ray_adjoint_local/test.py create mode 100644 tests/regression_tests/weightwindows_fw_cadis_local/__init__.py create mode 100644 tests/regression_tests/weightwindows_fw_cadis_local/inputs_true.dat create mode 100644 tests/regression_tests/weightwindows_fw_cadis_local/results_true.dat create mode 100644 tests/regression_tests/weightwindows_fw_cadis_local/test.py diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index a50922b04..d63376e2b 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -597,7 +597,7 @@ found in the :ref:`random ray user guide `. *Default*: None - :source: + :ray_source: Specifies the starting ray distribution, and follows the format for :ref:`source_element`. It must be uniform in space and angle and cover the full domain. It does not represent a physical neutron or photon source -- it @@ -605,6 +605,35 @@ found in the :ref:`random ray user guide `. *Default*: None + :adjoint_source: + Specifies an adjoint fixed source for adjoint transport simulations, and + follows the format for :ref:`source_element`. The distributions which make + up the adjoint source are subject to the same restrictions as forward + fixed sources in Random Ray mode. + + *Default*: None + + :adjoint: + Specifies whether to perform adjoint transport. The default is 'False', + corresponding to forward transport. + + *Default*: None + + :volume_estimator: + Specifies choice of volume estimator for the random ray solver. Options + are 'naive', 'simulation_averaged', or 'hybrid'. The default is 'hybrid'. + + *Default*: None + + :volume_normalized_flux_tallies: + Specifies whether to normalize flux tallies by volume (bool). The + default is 'False'. When enabled, flux tallies will be reported in units + of cm/cm^3. When disabled, flux tallies will be reported in units of cm + (i.e., total distance traveled by neutrons in the spatial tally + region). + + *Default*: None + :sample_method: Specifies the method for sampling the starting ray distribution. This element can be set to "prng" or "halton". @@ -1696,6 +1725,14 @@ mesh-based weight windows. The ratio of the lower to upper weight window bounds. *Default*: 5.0 + + For FW-CADIS: + + :targets: + A sequence of IDs corresponding to the tallies which cover phase + space regions of interest for local variance reduction. + + *Default*: None --------------------------------------- ```` Element diff --git a/docs/source/methods/random_ray.rst b/docs/source/methods/random_ray.rst index 5e17316aa..8bc2a0a1b 100644 --- a/docs/source/methods/random_ray.rst +++ b/docs/source/methods/random_ray.rst @@ -1081,28 +1081,32 @@ lifetimes. In OpenMC, the random ray adjoint solver is implemented simply by transposing the scattering matrix, swapping :math:`\nu\Sigma_f` and :math:`\chi`, and then -running a normal transport solve. When no external fixed source is present, no -additional changes are needed in the transport process. However, if an external -fixed forward source is present in the simulation problem, then an additional -step is taken to compute the accompanying fixed adjoint source. In OpenMC, the -adjoint flux does *not* represent a response function for a particular detector -region. Rather, the adjoint flux is the global response, making it appropriate -for use with weight window generation schemes for global variance reduction. -Thus, if using a fixed source, the external source for the adjoint mode is -simply computed as being :math:`1 / \phi`, where :math:`\phi` is the forward -scalar flux that results from a normal forward solve (which OpenMC will run -first automatically when in adjoint mode). The adjoint external source will be -computed for each source region in the simulation mesh, independent of any -tallies. The adjoint external source is always flat, even when a linear -scattering and fission source shape is used. When in adjoint mode, all reported -results (e.g., tallies, eigenvalues, etc.) are derived from the adjoint flux, -even when the physical meaning is not necessarily obvious. These values are -still reported, though we emphasize that the primary use case for adjoint mode -is for producing adjoint flux tallies to support subsequent perturbation studies -and weight window generation. +running a normal transport solve. When no external fixed forward source is +present, or if an adjoint fixed source is specifically provided, no additional +changes are needed in the transport process. This adjoint source can +correspond, for example, to a detector response function in a particular +region. However, if an external fixed forward source is present in the +simulation problem without an adjoint fixed source, an additional step is taken +to compute the accompanying forward-weighted adjoint source. In this case, the +adjoint flux does *not* represent the importance of locations in phase space to +detector response; rather, the "response" in question is a uniform distribution +of Monte Carlo particle density, making the importance provided by the adjoint +flux appropriate for use with weight window generation schemes for global +variance reduction. Thus, if using a fixed source, the forward-weighted +external source for adjoint mode is simply computed as being :math:`1 / \phi`, +where :math:`\phi` is the forward scalar flux that results from a normal +forward solve (which OpenMC will run first automatically when in adjoint mode). +The adjoint external source will be computed for each source region in the +simulation mesh, independent of any tallies. The adjoint external source is +always flat, even when a linear scattering and fission source shape is used. -Note that the adjoint :math:`k_{eff}` is statistically the same as the forward -:math:`k_{eff}`, despite the flux distributions taking different shapes. +When in adjoint mode, all reported results (e.g., tallies, eigenvalues, etc.) +are derived from the adjoint flux, even when the physical meaning is not +necessarily obvious. These values are still reported, though we emphasize that +the primary use case for adjoint mode is for producing adjoint flux tallies to +support subsequent perturbation studies and weight window generation. Note +however that the adjoint :math:`k_{eff}` is statistically the same as the +forward :math:`k_{eff}`, despite the flux distributions taking different shapes. --------------------------- Fundamental Sources of Bias diff --git a/docs/source/methods/variance_reduction.rst b/docs/source/methods/variance_reduction.rst index cdda5ea92..7778e0714 100644 --- a/docs/source/methods/variance_reduction.rst +++ b/docs/source/methods/variance_reduction.rst @@ -82,8 +82,8 @@ where it was born from. The Forward-Weighted Consistent Adjoint Driven Importance Sampling method, or `FW-CADIS method `_, produces weight windows -for global variance reduction given adjoint flux information throughout the -entire domain. The weight window lower bound is defined in Equation +for global or local variance reduction given adjoint flux information throughout +the entire domain. The weight window lower bound is defined in Equation :eq:`fw_cadis`, and also involves a normalization step not shown here. .. math:: @@ -135,6 +135,18 @@ aware of this. \text{FOM} = \frac{1}{\text{Time} \times \sigma^2} +Finally, one unique capability of the FW-CADIS weight window generator is to +produce weight windows for local variance reduction, given a list of the +responses of interest. This is controlled by optionally specifying target +tallies from the :class:`openmc.model.Model` to the +:class:`openmc.WeightWindowGenerator`, as illustrated in the +:ref:`user guide`. If target tallies for local variance +reduction are supplied, then the adjoint sources are only populated after the +initial forward simulation in the source regions associated with those tallies. +In other regions, the adjoint source term is instead set to zero. The Random +Ray solver then determines the adjoint flux map used to generate FW-CADIS +weight windows following the usual technique. + .. _methods_source_biasing: -------------- diff --git a/docs/source/usersguide/random_ray.rst b/docs/source/usersguide/random_ray.rst index 0c9a04028..d35aff83b 100644 --- a/docs/source/usersguide/random_ray.rst +++ b/docs/source/usersguide/random_ray.rst @@ -944,6 +944,8 @@ as:: which will greatly improve the quality of the linear source term in 2D simulations. +.. _usersguide_random_ray_run_modes: + --------------------------------- Fixed Source and Eigenvalue Modes --------------------------------- @@ -1073,22 +1075,47 @@ The adjoint flux random ray solver mode can be enabled as:: settings.random_ray['adjoint'] = True -When enabled, OpenMC will first run a forward transport simulation followed by -an adjoint transport simulation. The purpose of the forward solve is to compute -the adjoint external source when an external source is present in the -simulation. Simulation settings (e.g., number of rays, batches, etc.) will be -identical for both simulations. At the conclusion of the run, all results (e.g., -tallies, plots, etc.) will be derived from the adjoint flux rather than the -forward flux but are not labeled any differently. The initial forward flux -solution will not be stored or available in the final statepoint file. Those -wishing to do analysis requiring both the forward and adjoint solutions will -need to run two separate simulations and load both statepoint files. +When enabled, OpenMC will first run a forward transport simulation if there are +no user-specified adjoint sources present, followed by an adjoint transport +simulation. Fixed adjoint sources can be specified on the +:attr:`openmc.Settings.random_ray` dictionary as follows:: + + # Geometry definition + ... + detector_cell = openmc.Cell(fill=detector_mat, name='cell where detector will be') + ... + # Define fixed adjoint neutron source + strengths = [1.0] + midpoints = [1.0e-4] + energy_distribution = openmc.stats.Discrete(x=midpoints, p=strengths) + + adj_source = openmc.IndependentSource( + energy=energy_distribution, + constraints={'domains': [detector_cell]} + ) + + # Add to random_ray dict + settings.random_ray['adjoint_source'] = adj_source + +The same constraints apply to the user-defined adjoint source as to the forward +source, described in the :ref:`Fixed Source and Eigenvalue section +`. If this source is not provided, a forward +solve must take place to compute the adjoint external source when a forward +external source is present in the problem. Simulation settings (e.g., number of +rays, batches, etc.) will be identical for both calculations. At the +conclusion of the run, all results (e.g., tallies, plots, etc.) will be +derived from the adjoint flux rather than the forward flux but are not labeled +any differently. The initial forward flux solution will not be stored or +available in the final statepoint file. Those wishing to do analysis requiring +both the forward and adjoint solutions will need to run two separate +simulations and load both statepoint files. .. note:: - When adjoint mode is selected, OpenMC will always perform a full forward - solve and then run a full adjoint solve immediately afterwards. Statepoint - and tally results will be derived from the adjoint flux, but will not be - labeled any differently. + Use of the automated + :ref:`FW-CADIS weight window generator` is not + currently compatible with user-defined adjoint sources. Instead, the + initial forward calculation is used to assign "forward-weighted" adjoint + sources to the tally regions of interest. --------------------------------------- Putting it All Together: Example Inputs diff --git a/docs/source/usersguide/variance_reduction.rst b/docs/source/usersguide/variance_reduction.rst index 8d41807e1..d551195f5 100644 --- a/docs/source/usersguide/variance_reduction.rst +++ b/docs/source/usersguide/variance_reduction.rst @@ -4,26 +4,27 @@ Variance Reduction ================== -Global variance reduction in OpenMC is accomplished by weight windowing -or source biasing techniques, the latter of which additionally provides a -local variance reduction capability. OpenMC is capable of generating weight -windows using either the MAGIC or FW-CADIS methods. Both techniques will -produce a ``weight_windows.h5`` file that can be loaded and used later on. In +Global and local variance reduction are possible in OpenMC through both weight +windowing and source biasing techniques. OpenMC is capable of generating weight +windows using either the MAGIC or FW-CADIS methods, the latter with an optional +capability for local variance reduction. Both techniques will produce a +``weight_windows.h5`` file that can be loaded and used later on. In this section, we first break down the steps required to generate and apply weight windows, then describe how source biasing may be applied. .. _ww_generator: ------------------------------------- -Generating Weight Windows with MAGIC ------------------------------------- +------------------------------------------- +Generating Global Weight Windows with MAGIC +------------------------------------------- As discussed in the :ref:`methods section `, MAGIC is an iterative method that uses flux tally information from a Monte Carlo -simulation to produce weight windows for a user-defined mesh. While generating -the weight windows, OpenMC is capable of applying the weight windows generated -from a previous batch while processing the next batch, allowing for progressive -improvement in the weight window quality across iterations. +simulation to produce weight windows for a user-defined mesh with the objective +of global variance reduction. While generating the weight windows, OpenMC is +capable of applying the weight windows generated from a previous batch while +processing the next batch, allowing for progressive improvement in the weight +window quality across iterations. The typical way of generating weight windows is to define a mesh and then add an :class:`openmc.WeightWindowGenerator` object to an :attr:`openmc.Settings` @@ -71,15 +72,20 @@ At the end of the simulation, a ``weight_windows.h5`` file will be saved to disk for later use. Loading it in another subsequent simulation will be discussed in the "Using Weight Windows" section below. ------------------------------------------------------- -Generating Weight Windows with FW-CADIS and Random Ray ------------------------------------------------------- +.. _usersguide_fw_cadis: + +---------------------------------------------------------------------- +Generating Global or Local Weight Windows with FW-CADIS and Random Ray +---------------------------------------------------------------------- Weight window generation with FW-CADIS and random ray in OpenMC uses the same -exact strategy as with MAGIC. An :class:`openmc.WeightWindowGenerator` object is -added to the :attr:`openmc.Settings` object, and a ``weight_windows.h5`` will be -generated at the end of the simulation. The only difference is that the code -must be run in random ray mode. A full description of how to enable and setup +exact strategy as with MAGIC. Using FW-CADIS, however, also enables +local variance reduction in fixed source problems through the :attr:`targets` +attribute, which is described later in this section. To enable FW-CADIS, an +:class:`openmc.WeightWindowGenerator` object is added to the +:attr:`openmc.Settings` object, and a ``weight_windows.h5`` will be generated +at the end of the simulation. The only procedural difference is that the code +must be run in random ray mode. A full description of how to enable and setup random ray mode can be found in the :ref:`Random Ray User Guide `. .. note:: @@ -90,7 +96,7 @@ random ray mode can be found in the :ref:`Random Ray User Guide `. ray solver. A high level overview of the current workflow for generation of weight windows with FW-CADIS using random ray is given below. -1. Begin by making a deepy copy of your continuous energy Python model and then +1. Begin by making a deep copy of your continuous energy Python model and then convert the copy to be multigroup and use the random ray transport solver. The conversion process can largely be automated as described in more detail in the :ref:`random ray quick start guide `, summarized below:: @@ -148,7 +154,53 @@ random ray mode can be found in the :ref:`Random Ray User Guide `. assigning to ``model.settings.random_ray['source_region_meshes']``) and for weight window generation. -3. When running your multigroup random ray input deck, OpenMC will automatically +3. (Optional) If local variance reduction is desired in a fixed-source problem, + populate the :attr:`targets` attribute with an :class:`openmc.Tallies` + instance or an iterable of tally IDs indicating the tallies of interest for + variance reduction:: + + # Build a new example and WWG for local variance reduction + from openmc.examples import random_ray_three_region_cube_with_detectors + new_model = random_ray_three_region_cube_with_detectors() + + ww_mesh = openmc.RegularMesh() + n = 7 + width = 35.0 + ww_mesh.dimension = (n, n, n) + ww_mesh.lower_left = (0.0, 0.0, 0.0) + ww_mesh.upper_right = (width, width, width) + + wwg = openmc.WeightWindowGenerator( + method="fw_cadis", + mesh=ww_mesh, + max_realizations=new_model.settings.batches + ) + new_model.settings.weight_window_generators = wwg + new_model.settings.random_ray['volume_estimator'] = 'naive' + + # Get the tallies of interest + target_tallies = openmc.Tallies() + + for tally in list(new_model.tallies): + if tally.name in {"Detector 1 Tally", "Detector 2 Tally"}: + target_tallies.append(tally) + + # Add to WeightWindowGenerator + wwg.targets = target_tallies + +.. warning:: + The tallies designated as FW-CADIS targets to the + :class:`~openmc.WeightWindowGenerator` must be present under the + :class:`~openmc.model.Model.tallies` attribute of the + :class:`~openmc.model.Model` as well in order to be recognized as valid + local variance reduction targets. This check is performed when the + :func:`openmc.model.Model.export_to_model_xml` or + :func:`openmc.model.Model.export_to_xml` functions are called, meaning + that the standalone :func:`openmc.Settings.export_to_xml` and + :func:`openmc.Tallies.export_to_xml` methods should not be used with + FW-CADIS local variance reduction. + +4. When running your multigroup random ray input deck, OpenMC will automatically run a forward solve followed by an adjoint solve, with a ``weight_windows.h5`` file generated at the end. The ``weight_windows.h5`` file will contain FW-CADIS generated weight windows. This file can be used in diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index c40982712..6f51af34d 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -40,9 +40,10 @@ public: void random_ray_tally(); virtual void accumulate_iteration_flux(); void output_to_vtk() const; - void convert_external_sources(); + void convert_external_sources(bool use_adjoint_sources); void count_external_source_regions(); - void set_adjoint_sources(); + void set_fw_adjoint_sources(); + void set_local_adjoint_sources(); void flux_swap(); virtual double evaluate_flux_at_point(Position r, int64_t sr, int g) const; double compute_fixed_source_normalization_factor() const; @@ -76,6 +77,7 @@ public: // Static Data members static bool volume_normalized_flux_tallies_; static bool adjoint_; // If the user wants outputs based on the adjoint flux + static bool fw_cadis_local_; static double diagonal_stabilization_rho_; // Adjusts strength of diagonal stabilization // for transport corrected MGXS data @@ -84,6 +86,8 @@ public: static std::unordered_map>> mesh_domain_map_; + static std::vector fw_cadis_local_targets_; + //---------------------------------------------------------------------------- // Static data members static RandomRayVolumeEstimator volume_estimator_; diff --git a/include/openmc/random_ray/random_ray_simulation.h b/include/openmc/random_ray/random_ray_simulation.h index 68c7779ed..ccd2cbe47 100644 --- a/include/openmc/random_ray/random_ray_simulation.h +++ b/include/openmc/random_ray/random_ray_simulation.h @@ -20,8 +20,9 @@ public: //---------------------------------------------------------------------------- // Methods void apply_fixed_sources_and_mesh_domains(); - void prepare_fixed_sources_adjoint(); - void prepare_adjoint_simulation(); + void prepare_fw_fixed_sources_adjoint(); + void prepare_local_fixed_sources_adjoint(); + void prepare_adjoint_simulation(bool fw_adjoint); void simulate(); void output_simulation_results() const; void instability_check( @@ -34,15 +35,9 @@ public: // Accessors FlatSourceDomain* domain() const { return domain_.get(); } - //---------------------------------------------------------------------------- - // Public data members - - // Flag for adjoint simulation; - bool adjoint_needed_; - private: //---------------------------------------------------------------------------- - // Private data members + // Data members // Contains all flat source region data unique_ptr domain_; @@ -57,9 +52,6 @@ private: // Number of energy groups int negroups_; - // Toggle for first simulation - bool is_first_simulation_; - }; // class RandomRaySimulation //============================================================================ @@ -67,7 +59,6 @@ private: //============================================================================ void validate_random_ray_inputs(); -void print_adjoint_header(); void openmc_finalize_random_ray(); } // namespace openmc diff --git a/include/openmc/source.h b/include/openmc/source.h index 1ef7eba2b..e307b1ed2 100644 --- a/include/openmc/source.h +++ b/include/openmc/source.h @@ -43,6 +43,7 @@ class Source; namespace model { extern vector> external_sources; +extern vector> adjoint_sources; // Probability distribution for selecting external sources extern DiscreteIndex external_sources_probability; diff --git a/include/openmc/weight_windows.h b/include/openmc/weight_windows.h index 42846f9d1..a5d404133 100644 --- a/include/openmc/weight_windows.h +++ b/include/openmc/weight_windows.h @@ -223,6 +223,9 @@ public: double threshold_ {1.0}; // targets_; }; //============================================================================== diff --git a/openmc/examples.py b/openmc/examples.py index f7f2bd48d..90a0bffe7 100644 --- a/openmc/examples.py +++ b/openmc/examples.py @@ -1310,3 +1310,312 @@ def random_ray_three_region_cube() -> openmc.Model: model.tallies = tallies return model + +def random_ray_three_region_cube_with_detectors() -> openmc.Model: + """Create a three region cube model with two external tally regions. + + This is an adaptation of the simple monoenergetic problem of a cube with + three concentric cubic regions. The innermost region is near void (with + Sigma_t around 10^-5) and contains an external isotropic source term, the + middle region is a mild scatterer (with Sigma_t around 10^-3), and the + outer region of the cube is a scatterer and absorber (with Sigma_t around + 1). + + Two cubic "detector" regions are found outside this geometry, one along the + y-axis near z=0, and the other in the upper right corner of the system. + The size of each detector is scaled to be equal to that of the source + region. The model returned by this function contains cell tallies on each + detector. + + Returns + ------- + model : openmc.Model + A three region cube model + + """ + + model = openmc.Model() + + ########################################################################### + # Helper function creates a 3 region cube with different fills in each region + def fill_cube(N, n_1, n_2, fill_1, fill_2, fill_3): + cube = [[[0 for _ in range(N)] for _ in range(N)] for _ in range(N)] + for i in range(N): + for j in range(N): + for k in range(N): + if i < n_1 and j >= (N-n_1) and k < n_1: + cube[i][j][k] = fill_1 + elif i < n_2 and j >= (N-n_2) and k < n_2: + cube[i][j][k] = fill_2 + else: + cube[i][j][k] = fill_3 + return cube + + ########################################################################### + # Create multigroup data + + # Instantiate the energy group data + ebins = [1e-5, 20.0e6] + groups = openmc.mgxs.EnergyGroups(group_edges=ebins) + + cavity_sigma_a = 4.0e-5 + cavity_sigma_s = 3.0e-3 + cavity_mat_data = openmc.XSdata('cavity', groups) + cavity_mat_data.order = 0 + cavity_mat_data.set_total([cavity_sigma_a + cavity_sigma_s]) + cavity_mat_data.set_absorption([cavity_sigma_a]) + cavity_mat_data.set_scatter_matrix( + np.rollaxis(np.array([[[cavity_sigma_s]]]), 0, 3)) + + absorber_sigma_a = 0.50 + absorber_sigma_s = 0.50 + absorber_mat_data = openmc.XSdata('absorber', groups) + absorber_mat_data.order = 0 + absorber_mat_data.set_total([absorber_sigma_a + absorber_sigma_s]) + absorber_mat_data.set_absorption([absorber_sigma_a]) + absorber_mat_data.set_scatter_matrix( + np.rollaxis(np.array([[[absorber_sigma_s]]]), 0, 3)) + + multiplier = 0.01 + source_sigma_a = cavity_sigma_a * multiplier + source_sigma_s = cavity_sigma_s * multiplier + source_mat_data = openmc.XSdata('source', groups) + source_mat_data.order = 0 + source_mat_data.set_total([source_sigma_a + source_sigma_s]) + source_mat_data.set_absorption([source_sigma_a]) + source_mat_data.set_scatter_matrix( + np.rollaxis(np.array([[[source_sigma_s]]]), 0, 3)) + + mg_cross_sections_file = openmc.MGXSLibrary(groups) + mg_cross_sections_file.add_xsdatas( + [source_mat_data, cavity_mat_data, absorber_mat_data]) + mg_cross_sections_file.export_to_hdf5() + + ########################################################################### + # Create materials for the problem + + # Instantiate some Macroscopic Data + source_data = openmc.Macroscopic('source') + cavity_data = openmc.Macroscopic('cavity') + absorber_data = openmc.Macroscopic('absorber') + + # Instantiate some Materials and register the appropriate Macroscopic objects + source_mat = openmc.Material(name='source') + source_mat.set_density('macro', 1.0) + source_mat.add_macroscopic(source_data) + + cavity_mat = openmc.Material(name='cavity') + cavity_mat.set_density('macro', 1.0) + cavity_mat.add_macroscopic(cavity_data) + + absorber_mat = openmc.Material(name='absorber') + absorber_mat.set_density('macro', 1.0) + absorber_mat.add_macroscopic(absorber_data) + + # Instantiate a Materials collection + materials_file = openmc.Materials([source_mat, cavity_mat, absorber_mat]) + materials_file.cross_sections = "mgxs.h5" + + ########################################################################### + # Define problem geometry + + source_cell = openmc.Cell(fill=source_mat, name='infinite source region') + cavity_cell = openmc.Cell(fill=cavity_mat, name='cube cavity region') + absorber_cell = openmc.Cell( + fill=absorber_mat, name='absorber region') + + source_universe = openmc.Universe(name='source universe') + source_universe.add_cells([source_cell]) + + cavity_universe = openmc.Universe() + cavity_universe.add_cells([cavity_cell]) + + absorber_universe = openmc.Universe() + absorber_universe.add_cells([absorber_cell]) + + absorber_width = 30.0 + n_base = 6 + + # This variable can be increased above 1 to refine the FSR mesh resolution further + refinement_level = 2 + + n = n_base * refinement_level + pitch = absorber_width / n + + pattern = fill_cube(n, 1*refinement_level, 5*refinement_level, + source_universe, cavity_universe, absorber_universe) + + lattice = openmc.RectLattice() + lattice.lower_left = [0.0, 0.0, 0.0] + lattice.pitch = [pitch, pitch, pitch] + lattice.universes = pattern + + lattice_cell = openmc.Cell(fill=lattice) + + lattice_uni = openmc.Universe() + lattice_uni.add_cells([lattice_cell]) + + x_low = openmc.XPlane(x0=0.0, boundary_type='reflective') + x_high = openmc.XPlane(x0=absorber_width) + + y_low = openmc.YPlane(y0=0.0, boundary_type='reflective') + y_high = openmc.YPlane(y0=absorber_width) + + z_low = openmc.ZPlane(z0=0.0, boundary_type='reflective') + z_high = openmc.ZPlane(z0=absorber_width) + + cube_domain = openmc.Cell(fill=lattice_uni, region=+x_low & - + x_high & +y_low & -y_high & +z_low & -z_high, name='full domain') + + detect_width = absorber_width / n_base + outer_width = absorber_width + detect_width + + x_outer = openmc.XPlane(x0=outer_width, boundary_type='vacuum') + y_outer = openmc.YPlane(y0=outer_width, boundary_type='vacuum') + z_outer = openmc.ZPlane(z0=outer_width, boundary_type='vacuum') + + detector1_right = openmc.XPlane(x0=detect_width) + detector1_top = openmc.ZPlane(z0=detect_width) + + detector1_region = ( + +x_low & -detector1_right & + +y_high & -y_outer & + +z_low & -detector1_top + ) + detector1 = openmc.Cell( + name='detector 1', + fill=absorber_mat, + region=detector1_region + ) + + detector2_region = ( + +x_high & -x_outer & + +y_high & -y_outer & + +z_high & -z_outer + ) + detector2 = openmc.Cell( + name='detector 2', + fill=absorber_mat, + region=detector2_region + ) + + external_x = ( + +x_high & +y_low & +z_low & -x_outer & + ((-y_outer & -z_high) | (-y_high & +z_high & -z_outer)) + ) + external_y = ( + +y_high & -y_outer & + ( + (+detector1_right & -x_high & +z_low & -z_outer) | + (-detector1_right & +x_low & +detector1_top & -z_outer) | + (+x_high & -x_outer & +z_low & -z_high) + ) + ) + external_z = ( + +x_low & +y_low & +z_high & -z_outer & + ((-y_outer & -x_high) | (-y_high & +x_high & -x_outer)) + ) + external_cell = openmc.Cell(fill=cavity_mat, + region=(external_x | external_y | external_z), + name='outside cube') + + root = openmc.Universe( + name='root universe', + cells=[cube_domain, detector1, detector2, external_cell] + ) + + # Create a geometry with the two cells and export to XML + geometry = openmc.Geometry(root) + + ########################################################################### + # Define problem settings + + # Instantiate a Settings object, set all runtime parameters, and export to XML + settings = openmc.Settings() + settings.energy_mode = "multi-group" + settings.inactive = 5 + settings.batches = 10 + settings.particles = 500 + settings.run_mode = 'fixed source' + + # Create an initial uniform spatial source for ray integration + lower_left_ray = [0.0, 0.0, 0.0] + upper_right_ray = [outer_width, outer_width, outer_width] + uniform_dist_ray = openmc.stats.Box( + lower_left_ray, upper_right_ray, only_fissionable=False) + rr_source = openmc.IndependentSource(space=uniform_dist_ray) + + settings.random_ray['distance_active'] = 800.0 + settings.random_ray['distance_inactive'] = 100.0 + settings.random_ray['ray_source'] = rr_source + settings.random_ray['volume_normalized_flux_tallies'] = True + + # Create a rectilinear source region mesh + sr_mesh = openmc.RegularMesh() + sr_mesh.dimension = (14, 14, 14) + sr_mesh.lower_left = (0.0, 0.0, 0.0) + sr_mesh.upper_right = (outer_width, outer_width, outer_width) + settings.random_ray['source_region_meshes'] = [(sr_mesh, [root])] + + # Create the neutron source in the bottom right of the moderator + # Good - fast group appears largest (besides most thermal) + strengths = [1.0] + midpoints = [100.0] + energy_distribution = openmc.stats.Discrete(x=midpoints, p=strengths) + + source = openmc.IndependentSource(energy=energy_distribution, constraints={ + 'domains': [source_universe]}, strength=3.14) + + settings.source = [source] + + ########################################################################### + # Define tallies + + estimator = 'tracklength' + + detector1_filter = openmc.CellFilter(detector1) + detector1_tally = openmc.Tally(name="Detector 1 Tally") + detector1_tally.filters = [detector1_filter] + detector1_tally.scores = ['flux'] + detector1_tally.estimator = estimator + + detector2_filter = openmc.CellFilter(detector2) + detector2_tally = openmc.Tally(name="Detector 2 Tally") + detector2_tally.filters = [detector2_filter] + detector2_tally.scores = ['flux'] + detector2_tally.estimator = estimator + + absorber_filter = openmc.MaterialFilter(absorber_mat) + absorber_tally = openmc.Tally(name="Absorber Tally") + absorber_tally.filters = [absorber_filter] + absorber_tally.scores = ['flux'] + absorber_tally.estimator = estimator + + cavity_filter = openmc.MaterialFilter(cavity_mat) + cavity_tally = openmc.Tally(name="Cavity Tally") + cavity_tally.filters = [cavity_filter] + cavity_tally.scores = ['flux'] + cavity_tally.estimator = estimator + + source_filter = openmc.MaterialFilter(source_mat) + source_tally = openmc.Tally(name="Source Tally") + source_tally.filters = [source_filter] + source_tally.scores = ['flux'] + source_tally.estimator = estimator + + # Instantiate a Tallies collection and export to XML + tallies = openmc.Tallies([detector1_tally, + detector2_tally, + absorber_tally, + cavity_tally, + source_tally]) + + ########################################################################### + # Assmble Model + + model.geometry = geometry + model.materials = materials_file + model.settings = settings + model.tallies = tallies + + return model \ No newline at end of file diff --git a/openmc/model/model.py b/openmc/model/model.py index 884e3ff6f..c9a24b8b3 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -265,6 +265,46 @@ class Model: denom_tally = openmc.Tally(name='IFP denominator') denom_tally.scores = ['ifp-denominator'] self.tallies.append(denom_tally) + + # TODO: This should also be incorporated into lower-level calls in + # settings.py, but it requires information about the tallies currently + # on the active Model + def _assign_fw_cadis_tally_IDs(self): + # Verify that all tallies assigned as targets on WeightWindowGenerators + # exist within model.tallies. If this is the case, convert the .targets + # attribute of each WeightWindowGenerator to a sequence of tally IDs. + if len(self.settings.weight_window_generators) == 0: + return + + # List of valid tally IDs + reference_tally_ids = np.asarray([tal.id for tal in self.tallies]) + + for wwg in self.settings.weight_window_generators: + # Only proceeds if the "targets" attribute is an openmc.Tallies, + # which means it hasn't been checked against model.tallies. + if isinstance(wwg.targets, openmc.Tallies): + id_vec = [] + for tal in wwg.targets: + # check against model tallies for equivalence + id_next = None + for reference_tal in self.tallies: + if tal == reference_tal: + id_next = reference_tal.id + break + + if id_next == None: + raise RuntimeError( + f'Local FW-CADIS target tally {tal.id} not found on model.tallies!') + else: + id_vec.append(id_next) + + wwg.targets = id_vec + + elif isinstance(wwg.targets, np.ndarray): + invalid = wwg.targets[~np.isin(wwg.targets, reference_tally_ids)] + if len(invalid) > 0: + raise RuntimeError( + f'Local FW-CADIS target tally IDs {invalid} not found on model.tallies!') @classmethod def from_xml( @@ -576,6 +616,7 @@ class Model: if not d.is_dir(): d.mkdir(parents=True, exist_ok=True) + self._assign_fw_cadis_tally_IDs() self.settings.export_to_xml(d) self.geometry.export_to_xml(d, remove_surfs=remove_surfs) @@ -634,6 +675,9 @@ class Model: "set the Geometry.merge_surfaces attribute instead.") self.geometry.merge_surfaces = True + # Link FW-CADIS WeightWindowGenerator target tallies, if present + self._assign_fw_cadis_tally_IDs() + # provide a memo to track which meshes have been written mesh_memo = set() settings_element = self.settings.to_xml_element(mesh_memo) diff --git a/openmc/settings.py b/openmc/settings.py index 6919afca4..1090babda 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -236,6 +236,9 @@ class Settings: stabilization, which may be desirable as stronger diagonal stabilization also tends to dampen the convergence rate of the solver, thus requiring more iterations to converge. + :adjoint_source: + Source object used to define localized adjoint source/detector response + function. .. versionadded:: 0.15.0 resonance_scattering : dict @@ -1421,6 +1424,14 @@ class Settings: cv.check_type('diagonal stabilization rho', value, Real) cv.check_greater_than('diagonal stabilization rho', value, 0.0, True) + elif key == 'adjoint_source': + if not isinstance(value, MutableSequence): + value = [value] + for source in value: + if not isinstance(source, SourceBase): + raise ValueError( + f'Invalid adjoint source type: {type(source)}. ' + 'Expected openmc.SourceBase.') else: raise ValueError(f'Unable to set random ray to "{key}" which is ' 'unsupported by OpenMC') @@ -1973,11 +1984,12 @@ class Settings: element = ET.SubElement(root, "random_ray") for key, value in self._random_ray.items(): if key == 'ray_source' and isinstance(value, SourceBase): + subelement = ET.SubElement(element, 'ray_source') source_element = value.to_xml_element() if source_element.find('bias') is not None: raise RuntimeError( "Ray source distributions should not be biased.") - element.append(source_element) + subelement.append(source_element) elif key == 'source_region_meshes': subelement = ET.SubElement(element, 'source_region_meshes') @@ -1995,8 +2007,20 @@ class Settings: path = f"./mesh[@id='{mesh.id}']" if root.find(path) is None: root.append(mesh.to_xml_element()) - if mesh_memo is not None: + if mesh_memo is not None: mesh_memo.add(mesh.id) + elif key == 'adjoint_source': + subelement = ET.SubElement(element, 'adjoint_source') + # Check that all entries are valid SourceBase instances, in case + # the random_ray setter was not used to populate dict entries. + if not isinstance(value, MutableSequence): + value = [value] + for source in value: + if not isinstance(source, SourceBase): + raise ValueError( + f'Invalid adjoint source type: {type(source)}. ' + 'Expected openmc.SourceBase.') + subelement.append(source.to_xml_element()) elif isinstance(value, bool): subelement = ET.SubElement(element, key) subelement.text = str(value).lower() @@ -2443,8 +2467,9 @@ class Settings: for child in elem: if child.tag in ('distance_inactive', 'distance_active', 'diagonal_stabilization_rho'): self.random_ray[child.tag] = float(child.text) - elif child.tag == 'source': - source = SourceBase.from_xml_element(child) + elif child.tag == 'ray_source': + source_element = child.find('source') + source = SourceBase.from_xml_element(source_element) if child.find('bias') is not None: raise RuntimeError( "Ray source distributions should not be biased.") @@ -2461,6 +2486,12 @@ class Settings: self.random_ray['adjoint'] = ( child.text in ('true', '1') ) + elif child.tag == 'adjoint_source': + self.random_ray['adjoint_source'] = [] + for subelem in child.findall('source'): + src = SourceBase.from_xml_element(subelem) + # add newly constructed source object to the list + self.random_ray['adjoint_source'].append(src) elif child.tag == 'sample_method': self.random_ray['sample_method'] = child.text elif child.tag == 'source_region_meshes': diff --git a/openmc/tallies.py b/openmc/tallies.py index 151add2be..ceced4255 100644 --- a/openmc/tallies.py +++ b/openmc/tallies.py @@ -16,6 +16,23 @@ from scipy.stats import chi2, norm import openmc import openmc.checkvalue as cv +from openmc.filter import ( + Filter, + DistribcellFilter, + EnergyFunctionFilter, + DelayedGroupFilter, + FilterMeta, + MeshFilter, + MeshBornFilter, +) +from openmc.arithmetic import ( + CrossFilter, + AggregateFilter, + CrossScore, + AggregateScore, + CrossNuclide, + AggregateNuclide, +) from ._sparse_compat import lil_array from ._xml import clean_indentation, get_elem_list, get_text from .mixin import IDManagerMixin @@ -31,9 +48,9 @@ _PRODUCT_TYPES = ['tensor', 'entrywise'] # The following indicate acceptable types when setting Tally.scores, # Tally.nuclides, and Tally.filters -_SCORE_CLASSES = (str, openmc.CrossScore, openmc.AggregateScore) -_NUCLIDE_CLASSES = (str, openmc.CrossNuclide, openmc.AggregateNuclide) -_FILTER_CLASSES = (openmc.Filter, openmc.CrossFilter, openmc.AggregateFilter) +_SCORE_CLASSES = (str, CrossScore, AggregateScore) +_NUCLIDE_CLASSES = (str, CrossNuclide, AggregateNuclide) +_FILTER_CLASSES = (Filter, CrossFilter, AggregateFilter) # Valid types of estimators ESTIMATOR_TYPES = {'tracklength', 'collision', 'analog'} @@ -421,7 +438,7 @@ class Tally(IDManagerMixin): self._num_realizations = int(group['n_realizations'][()]) for filt in self.filters: - if isinstance(filt, openmc.DistribcellFilter): + if isinstance(filt, DistribcellFilter): filter_group = f[f'tallies/filters/filter {filt.id}'] filt._num_bins = int(filter_group['n_bins'][()]) @@ -1089,8 +1106,8 @@ class Tally(IDManagerMixin): return False # Return False if only one tally has a delayed group filter - tally1_dg = self.contains_filter(openmc.DelayedGroupFilter) - tally2_dg = other.contains_filter(openmc.DelayedGroupFilter) + tally1_dg = self.contains_filter(DelayedGroupFilter) + tally2_dg = other.contains_filter(DelayedGroupFilter) if tally1_dg != tally2_dg: return False @@ -1602,7 +1619,7 @@ class Tally(IDManagerMixin): # Also check to see if the desired filter is wrapped up in an # aggregate - elif isinstance(test_filter, openmc.AggregateFilter): + elif isinstance(test_filter, AggregateFilter): if isinstance(test_filter.aggregate_filter, filter_type): return test_filter @@ -1704,7 +1721,7 @@ class Tally(IDManagerMixin): """ - cv.check_type('filters', filters, Iterable, openmc.FilterMeta) + cv.check_type('filters', filters, Iterable, FilterMeta) cv.check_type('filter_bins', filter_bins, Iterable, tuple) # If user did not specify any specific Filters, use them all @@ -1787,7 +1804,7 @@ class Tally(IDManagerMixin): """ for score in scores: - if not isinstance(score, (str, openmc.CrossScore)): + if not isinstance(score, (str, CrossScore)): msg = f'Unable to get score indices for score "{score}" in ' \ f'ID="{self.id}" since it is not a string or CrossScore ' \ 'Tally' @@ -1984,9 +2001,9 @@ class Tally(IDManagerMixin): column_name = 'score' for score in self.scores: - if isinstance(score, (str, openmc.CrossScore)): + if isinstance(score, (str, CrossScore)): scores.append(str(score)) - elif isinstance(score, openmc.AggregateScore): + elif isinstance(score, AggregateScore): scores.append(score.name) column_name = f'{score.aggregate_op}(score)' @@ -2086,7 +2103,7 @@ class Tally(IDManagerMixin): for i, f in enumerate(self.filters): if expand_dims: # Mesh filter indices are backwards so we need to flip them - if type(f) in {openmc.MeshFilter, openmc.MeshBornFilter}: + if type(f) in {MeshFilter, MeshBornFilter}: fshape = f.shape[::-1] new_shape += fshape idx0, idx1 = i, i + len(fshape) - 1 @@ -2273,7 +2290,7 @@ class Tally(IDManagerMixin): else: all_filters = [self_copy.filters, other_copy.filters] for self_filter, other_filter in product(*all_filters): - new_filter = openmc.CrossFilter(self_filter, other_filter, + new_filter = CrossFilter(self_filter, other_filter, binary_op) new_tally.filters.append(new_filter) @@ -2284,7 +2301,7 @@ class Tally(IDManagerMixin): else: all_nuclides = [self_copy.nuclides, other_copy.nuclides] for self_nuclide, other_nuclide in product(*all_nuclides): - new_nuclide = openmc.CrossNuclide(self_nuclide, other_nuclide, + new_nuclide = CrossNuclide(self_nuclide, other_nuclide, binary_op) new_tally.nuclides.append(new_nuclide) @@ -2295,9 +2312,9 @@ class Tally(IDManagerMixin): if score1 == score2: return score1 else: - return openmc.CrossScore(score1, score2, binary_op) + return CrossScore(score1, score2, binary_op) else: - return openmc.CrossScore(score1, score2, binary_op) + return CrossScore(score1, score2, binary_op) # Add scores to the new tally if score_product == 'entrywise': @@ -2506,16 +2523,16 @@ class Tally(IDManagerMixin): # Construct lists of tuples for the bins in each of the two filters filters = [type(filter1), type(filter2)] - if isinstance(filter1, openmc.DistribcellFilter): + if isinstance(filter1, DistribcellFilter): filter1_bins = [b for b in range(filter1.num_bins)] - elif isinstance(filter1, openmc.EnergyFunctionFilter): + elif isinstance(filter1, EnergyFunctionFilter): filter1_bins = [None] else: filter1_bins = filter1.bins - if isinstance(filter2, openmc.DistribcellFilter): + if isinstance(filter2, DistribcellFilter): filter2_bins = [b for b in range(filter2.num_bins)] - elif isinstance(filter2, openmc.EnergyFunctionFilter): + elif isinstance(filter2, EnergyFunctionFilter): filter2_bins = [None] else: filter2_bins = filter2.bins @@ -2648,11 +2665,11 @@ class Tally(IDManagerMixin): raise ValueError(msg) # Check that the scores are valid - if not isinstance(score1, (str, openmc.CrossScore)): + if not isinstance(score1, (str, CrossScore)): msg = 'Unable to swap score1 "{}" in Tally ID="{}" since it is ' \ 'not a string or CrossScore'.format(score1, self.id) raise ValueError(msg) - elif not isinstance(score2, (str, openmc.CrossScore)): + elif not isinstance(score2, (str, CrossScore)): msg = 'Unable to swap score2 "{}" in Tally ID="{}" since it is ' \ 'not a string or CrossScore'.format(score2, self.id) raise ValueError(msg) @@ -3296,7 +3313,7 @@ class Tally(IDManagerMixin): new_filter.bins = [f.bins[i] for i in bin_indices] # Set number of bins manually for mesh/distribcell filters - if filter_type is openmc.DistribcellFilter: + if filter_type is DistribcellFilter: new_filter._num_bins = f._num_bins # Replace existing filter with new one @@ -3362,16 +3379,16 @@ class Tally(IDManagerMixin): std_dev = self.get_reshaped_data(value='std_dev') # Sum across any filter bins specified by the user - if isinstance(filter_type, openmc.FilterMeta): + if isinstance(filter_type, FilterMeta): find_filter = self.find_filter(filter_type) # If user did not specify filter bins, sum across all bins if len(filter_bins) == 0: bin_indices = np.arange(find_filter.num_bins) - if isinstance(find_filter, openmc.DistribcellFilter): + if isinstance(find_filter, DistribcellFilter): filter_bins = np.arange(find_filter.num_bins) - elif isinstance(find_filter, openmc.EnergyFunctionFilter): + elif isinstance(find_filter, EnergyFunctionFilter): filter_bins = [None] else: filter_bins = find_filter.bins @@ -3400,7 +3417,7 @@ class Tally(IDManagerMixin): # Add AggregateFilter to the tally sum if not remove_filter: - filter_sum = openmc.AggregateFilter(self_filter, + filter_sum = AggregateFilter(self_filter, [tuple(filter_bins)], 'sum') tally_sum.filters.append(filter_sum) @@ -3423,7 +3440,7 @@ class Tally(IDManagerMixin): std_dev = np.sqrt(std_dev) # Add AggregateNuclide to the tally sum - nuclide_sum = openmc.AggregateNuclide(nuclides, 'sum') + nuclide_sum = AggregateNuclide(nuclides, 'sum') tally_sum.nuclides.append(nuclide_sum) # Add a copy of this tally's nuclides to the tally sum @@ -3441,7 +3458,7 @@ class Tally(IDManagerMixin): std_dev = np.sqrt(std_dev) # Add AggregateScore to the tally sum - score_sum = openmc.AggregateScore(scores, 'sum') + score_sum = AggregateScore(scores, 'sum') tally_sum.scores.append(score_sum) # Add a copy of this tally's scores to the tally sum @@ -3514,16 +3531,16 @@ class Tally(IDManagerMixin): std_dev = self.get_reshaped_data(value='std_dev') # Average across any filter bins specified by the user - if isinstance(filter_type, openmc.FilterMeta): + if isinstance(filter_type, FilterMeta): find_filter = self.find_filter(filter_type) # If user did not specify filter bins, average across all bins if len(filter_bins) == 0: bin_indices = np.arange(find_filter.num_bins) - if isinstance(find_filter, openmc.DistribcellFilter): + if isinstance(find_filter, DistribcellFilter): filter_bins = np.arange(find_filter.num_bins) - elif isinstance(find_filter, openmc.EnergyFunctionFilter): + elif isinstance(find_filter, EnergyFunctionFilter): filter_bins = [None] else: filter_bins = find_filter.bins @@ -3553,7 +3570,7 @@ class Tally(IDManagerMixin): # Add AggregateFilter to the tally avg if not remove_filter: - filter_sum = openmc.AggregateFilter(self_filter, + filter_sum = AggregateFilter(self_filter, [tuple(filter_bins)], 'avg') tally_avg.filters.append(filter_sum) @@ -3577,7 +3594,7 @@ class Tally(IDManagerMixin): std_dev = np.sqrt(std_dev) # Add AggregateNuclide to the tally avg - nuclide_avg = openmc.AggregateNuclide(nuclides, 'avg') + nuclide_avg = AggregateNuclide(nuclides, 'avg') tally_avg.nuclides.append(nuclide_avg) # Add a copy of this tally's nuclides to the tally avg @@ -3596,7 +3613,7 @@ class Tally(IDManagerMixin): std_dev = np.sqrt(std_dev) # Add AggregateScore to the tally avg - score_sum = openmc.AggregateScore(scores, 'avg') + score_sum = AggregateScore(scores, 'avg') tally_avg.scores.append(score_sum) # Add a copy of this tally's scores to the tally avg @@ -3786,7 +3803,7 @@ class Tallies(cv.CheckedList): already_written = memo if memo else set() for tally in self: for f in tally.filters: - if isinstance(f, openmc.MeshFilter): + if isinstance(f, MeshFilter): if f.mesh.id in already_written: continue if len(f.mesh.name) > 0: @@ -3881,7 +3898,7 @@ class Tallies(cv.CheckedList): # Read filter elements filters = {} for e in elem.findall('filter'): - filter = openmc.Filter.from_xml_element(e, meshes=meshes) + filter = Filter.from_xml_element(e, meshes=meshes) filters[filter.id] = filter # Read derivative elements diff --git a/openmc/weight_windows.py b/openmc/weight_windows.py index 7797986df..63af2596e 100644 --- a/openmc/weight_windows.py +++ b/openmc/weight_windows.py @@ -11,6 +11,7 @@ import h5py import openmc from openmc.mesh import MeshBase, RectilinearMesh, CylindricalMesh, SphericalMesh, UnstructuredMesh +from openmc.tallies import Tallies import openmc.checkvalue as cv from openmc.checkvalue import PathLike from ._xml import get_elem_list, get_text, clean_indentation @@ -499,6 +500,8 @@ class WeightWindowGenerator: Particle type the weight windows apply to method : {'magic', 'fw_cadis'} The weight window generation methodology applied during an update. + targets : :class:`openmc.Tallies` or iterable of int + Target tallies for local variance reduction via FW-CADIS. max_realizations : int The upper limit for number of tally realizations when generating weight windows. @@ -518,6 +521,8 @@ class WeightWindowGenerator: Particle type the weight windows apply to method : {'magic', 'fw_cadis'} The weight window generation methodology applied during an update. + targets : :class:`openmc.Tallies` or numpy.ndarray + Target tallies for local variance reduction via FW-CADIS. max_realizations : int The upper limit for number of tally realizations when generating weight windows. @@ -529,7 +534,7 @@ class WeightWindowGenerator: Whether or not to apply weight windows on the fly. """ - _MAGIC_PARAMS = {'value': str, 'threshold': float, 'ratio': float} + _WWG_PARAMS = {'value': str, 'threshold': float, 'ratio': float} def __init__( self, @@ -537,6 +542,7 @@ class WeightWindowGenerator: energy_bounds: Sequence[float] | None = None, particle_type: str | int | openmc.ParticleType = 'neutron', method: str = 'magic', + targets: openmc.Tallies | Iterable[int] | None = None, max_realizations: int = 1, update_interval: int = 1, on_the_fly: bool = True @@ -549,6 +555,7 @@ class WeightWindowGenerator: self.energy_bounds = energy_bounds self.particle_type = particle_type self.method = method + self.targets = targets self.max_realizations = max_realizations self.update_interval = update_interval self.on_the_fly = on_the_fly @@ -611,6 +618,22 @@ class WeightWindowGenerator: self._check_update_parameters() except (TypeError, KeyError): warnings.warn(f'Update parameters are invalid for the "{m}" method.') + + @property + def targets(self) -> openmc.Tallies: + return self._targets + + @targets.setter + def targets(self, t): + if t is None: + self._targets = t + else: + cv.check_type('Local FW-CADIS target tallies', t, Iterable) + cv.check_greater_than('Local FW-CADIS target tallies', len(t), 0) + if not isinstance(t, openmc.Tallies): + cv.check_iterable_type('Local FW-CADIS target tallies', t, int) + t = np.asarray(list(t), dtype=int) + self._targets = t @property def max_realizations(self) -> int: @@ -638,13 +661,13 @@ class WeightWindowGenerator: def _check_update_parameters(self, params: dict): if self.method == 'magic' or self.method == 'fw_cadis': - check_params = self._MAGIC_PARAMS + check_params = self._WWG_PARAMS for key, val in params.items(): if key not in check_params: raise ValueError(f'Invalid param "{key}" for {self.method} ' 'weight window generation') - cv.check_type(f'weight window generation param: "{key}"', val, self._MAGIC_PARAMS[key]) + cv.check_type(f'weight window generation param: "{key}"', val, self._WWG_PARAMS[key]) @update_parameters.setter def update_parameters(self, params: dict): @@ -681,7 +704,7 @@ class WeightWindowGenerator: The update parameters as-read from the XML node (keys: str, values: str) """ if method == 'magic' or method == 'fw_cadis': - check_params = cls._MAGIC_PARAMS + check_params = cls._WWG_PARAMS for param, param_type in check_params.items(): if param in update_parameters: @@ -707,6 +730,20 @@ class WeightWindowGenerator: otf_elem.text = str(self.on_the_fly).lower() method_elem = ET.SubElement(element, 'method') method_elem.text = self.method + if self.targets is not None: + if self.method != 'fw_cadis': + raise ValueError( + "FW-CADIS update method is required in order to use " \ + "target tallies for WeightWindowGenerator.") + elif isinstance(self.targets, openmc.Tallies): + raise RuntimeError( + "FW-CADIS target tallies must be checked to ensure they are " \ + "present on model.tallies. Use model.export_to_xml() or " \ + "model.export_to_model_xml() to link FW-CADIS target tallies.") + else: + targets_elem = ET.SubElement(element, 'targets') + targets_elem.text = ' '.join(str(tally_id) for tally_id in self.targets) + if self.update_parameters is not None: self._update_parameters_subelement(element) @@ -733,8 +770,8 @@ class WeightWindowGenerator: mesh_id = int(get_text(elem, 'mesh')) mesh = meshes[mesh_id] - - energy_bounds = get_elem_list(elem, "energy_bounds, float") + + energy_bounds = get_elem_list(elem, "energy_bounds", float) particle_type = get_text(elem, 'particle_type') wwg = cls(mesh, energy_bounds, particle_type) @@ -743,6 +780,14 @@ class WeightWindowGenerator: wwg.update_interval = int(get_text(elem, 'update_interval')) wwg.on_the_fly = bool(get_text(elem, 'on_the_fly')) wwg.method = get_text(elem, 'method') + targets_elem = elem.find('targets') + if targets_elem is not None: + if wwg.method != 'fw_cadis': + raise ValueError( + "FW-CADIS update method is required in order to use " \ + "target tallies for WeightWindowGenerator.") + else: + wwg.targets = get_elem_list(elem, "targets") if elem.find('update_parameters') is not None: update_parameters = {} diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 1a6e7c0be..06c6ef14d 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -31,9 +31,11 @@ RandomRayVolumeEstimator FlatSourceDomain::volume_estimator_ { RandomRayVolumeEstimator::HYBRID}; bool FlatSourceDomain::volume_normalized_flux_tallies_ {false}; bool FlatSourceDomain::adjoint_ {false}; +bool FlatSourceDomain::fw_cadis_local_ {false}; double FlatSourceDomain::diagonal_stabilization_rho_ {1.0}; std::unordered_map>> FlatSourceDomain::mesh_domain_map_; +std::vector FlatSourceDomain::fw_cadis_local_targets_; FlatSourceDomain::FlatSourceDomain() : negroups_(data::mg.num_energy_groups_) { @@ -1000,7 +1002,9 @@ void FlatSourceDomain::output_to_vtk() const void FlatSourceDomain::apply_external_source_to_source_region( int src_idx, SourceRegionHandle& srh) { - auto s = model::external_sources[src_idx].get(); + auto s = (adjoint_ && !model::adjoint_sources.empty()) + ? model::adjoint_sources[src_idx].get() + : model::external_sources[src_idx].get(); auto is = dynamic_cast(s); auto discrete = dynamic_cast(is->energy()); double strength_factor = is->strength(); @@ -1071,13 +1075,17 @@ void FlatSourceDomain::count_external_source_regions() } } -void FlatSourceDomain::convert_external_sources() +void FlatSourceDomain::convert_external_sources(bool use_adjoint_sources) { + // Determine whether forward or (local) adjoint sources are desired + const auto& sources = + use_adjoint_sources ? model::adjoint_sources : model::external_sources; + // Loop over external sources - for (int es = 0; es < model::external_sources.size(); es++) { + for (int es = 0; es < sources.size(); es++) { // Extract source information - Source* s = model::external_sources[es].get(); + Source* s = sources[es].get(); IndependentSource* is = dynamic_cast(s); Discrete* energy = dynamic_cast(is->energy()); const std::unordered_set& domain_ids = is->domain_ids(); @@ -1223,7 +1231,7 @@ void FlatSourceDomain::flatten_xs() } } -void FlatSourceDomain::set_adjoint_sources() +void FlatSourceDomain::set_fw_adjoint_sources() { // Set the adjoint external source to 1/forward_flux. If the forward flux is // negative, zero, or extremely close to zero, set the adjoint source to zero, @@ -1252,6 +1260,10 @@ void FlatSourceDomain::set_adjoint_sources() source_regions_.external_source(sr, g) = 0.0; } else { source_regions_.external_source(sr, g) = 1.0 / flux; + if (!std::isfinite(source_regions_.external_source(sr, g))) { + // If the flux is NaN or Inf, set the adjoint source to zero + source_regions_.external_source(sr, g) = 0.0; + } } if (flux > 0.0) { source_regions_.external_source_present(sr) = 1; @@ -1283,6 +1295,7 @@ void FlatSourceDomain::set_adjoint_sources() source_regions_.external_source_present(sr) = 0; } } + // Divide the fixed source term by sigma t (to save time when applying each // iteration) #pragma omp parallel for @@ -1297,8 +1310,86 @@ void FlatSourceDomain::set_adjoint_sources() sigma_t_[(material * ntemperature_ + temp) * negroups_ + g] * source_regions_.density_mult(sr); source_regions_.external_source(sr, g) /= sigma_t; + if (!std::isfinite(source_regions_.external_source(sr, g))) { + // If the flux is NaN or Inf, set the adjoint source to zero + source_regions_.external_source(sr, g) = 0.0; + } } } + + if (fw_cadis_local_) { +// Only external sources that have a non-mesh type tally task should remain +// non-zero. Everything else gets zero'd out. +#pragma omp parallel for + for (int64_t sr = 0; sr < n_source_regions(); sr++) { + + // If there is already no external source, don't need to do anything + if (source_regions_.external_source_present(sr) == 0) { + continue; + } + + // If there is an adjoint source term here, then we need to check it. + + // We will track if ANY group has a valid local FW-CADIS source term + bool has_any_sources = false; + + // Now, loop over groups + for (int g = 0; g < negroups_; g++) { + + // If there are no tally tasks associated with this source element + // then it is not a local FW-CADIS source, so we continue to the next + // group + if (source_regions_.tally_task(sr, g).empty()) { + source_regions_.external_source(sr, g) = 0.0; + continue; + } + + // If there are tally tasks, we can through them and check if + // any of them are local FW-CADIS targets. + + // We track if ANY of the tasks are local FW-CADIS target tallies + bool local_fw_cadis_target_region = false; + + // Now we loop through + for (const auto& task : source_regions_.tally_task(sr, g)) { + Tally& tally {*model::tallies[task.tally_idx]}; + const auto t_id = tally.id(); + + // Search for target tallies + if (std::find(fw_cadis_local_targets_.begin(), + fw_cadis_local_targets_.end(), + t_id) != fw_cadis_local_targets_.end()) { + local_fw_cadis_target_region = true; + break; + } + } + + // If ANY of the tasks is a local FW-CADIS target, + // Then we keep the source term and set that this + // source region has a valid FW-CADIS source term. + // Otherwise, we zero out the source term. + if (local_fw_cadis_target_region) { + has_any_sources = true; + } else { + source_regions_.external_source(sr, g) = 0.0; + } + } // End loop over groups + + // If there were any valid FW-CADIS source terms for any + // of the groups, then the SR as a whole counts as a source + if (has_any_sources) { + source_regions_.external_source_present(sr) = 1; + } else { + source_regions_.external_source_present(sr) = 0; + } + } // End loop over source regions + } // End local FW-CADIS logic +} + +void FlatSourceDomain::set_local_adjoint_sources() +{ + // Set the external source to user-specified adjoint sources. + convert_external_sources(true); } void FlatSourceDomain::transpose_scattering_matrix() diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index 80cbfc3fe..24650afb8 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -168,14 +168,12 @@ void validate_random_ray_inputs() "constrained by domain id (cell, material, or universe) in " "random ray mode."); } else if (is->domain_ids().size() > 0 && sp) { - // If both a domain constraint and a non-default point source location - // are specified, notify user that domain constraint takes precedence. - if (sp->r().x == 0.0 && sp->r().y == 0.0 && sp->r().z == 0.0) { - warning("Fixed source has both a domain constraint and a point " - "type spatial distribution. The domain constraint takes " - "precedence in random ray mode -- point source coordinate " - "will be ignored."); - } + // If both a domain constraint and a point source location are + // specified, notify user that domain constraint takes precedence. + warning("Fixed source has both a domain constraint and a point " + "type spatial distribution. The domain constraint takes " + "precedence in random ray mode -- point source coordinate " + "will be ignored."); } // Check that a discrete energy distribution was used @@ -189,6 +187,56 @@ void validate_random_ray_inputs() } } + // Validate adjoint sources + /////////////////////////////////////////////////////////////////// + if (FlatSourceDomain::adjoint_ && !model::adjoint_sources.empty()) { + for (int i = 0; i < model::adjoint_sources.size(); i++) { + Source* s = model::adjoint_sources[i].get(); + + // Check for independent source + IndependentSource* is = dynamic_cast(s); + + if (!is) { + fatal_error( + "Only IndependentSource adjoint source types are allowed in " + "random ray mode"); + } + + // Check for isotropic source + UnitSphereDistribution* angle_dist = is->angle(); + Isotropic* id = dynamic_cast(angle_dist); + if (!id) { + fatal_error( + "Invalid source definition -- only isotropic adjoint sources are " + "allowed in random ray mode."); + } + + // Validate that a domain ID was specified OR that it is a point source + auto sp = dynamic_cast(is->space()); + if (is->domain_ids().size() == 0 && !sp) { + fatal_error("Adjoint sources must be point source or spatially " + "constrained by domain id (cell, material, or universe) in " + "random ray mode."); + } else if (is->domain_ids().size() > 0 && sp) { + // If both a domain constraint and a point source location are + // specified, notify user that domain constraint takes precedence. + warning("Adjoint source has both a domain constraint and a point " + "type spatial distribution. The domain constraint takes " + "precedence in random ray mode -- point source coordinate " + "will be ignored."); + } + + // Check that a discrete energy distribution was used + Distribution* d = is->energy(); + Discrete* dd = dynamic_cast(d); + if (!dd) { + fatal_error( + "Only discrete (multigroup) energy distributions are allowed for " + "adjoint sources in random ray mode."); + } + } + } + // Validate plotting files /////////////////////////////////////////////////////////////////// for (int p = 0; p < model::plots.size(); p++) { @@ -232,20 +280,22 @@ void validate_random_ray_inputs() warning( "Linear sources may result in negative fluxes in small source regions " "generated by mesh subdivision. Negative sources may result in low " - "quality FW-CADIS weight windows. We recommend you use flat source mode " - "when generating weight windows with an overlaid mesh tally."); + "quality FW-CADIS weight windows. We recommend you use flat source " + "mode when generating weight windows with an overlaid mesh tally."); } } -void print_adjoint_header() +void openmc_finalize_random_ray() { - if (!FlatSourceDomain::adjoint_) - // If we're going to do an adjoint simulation afterwards, report that this - // is the initial forward flux solve. - header("FORWARD FLUX SOLVE", 3); - else - // Otherwise report that we are doing the adjoint simulation - header("ADJOINT FLUX SOLVE", 3); + FlatSourceDomain::volume_estimator_ = RandomRayVolumeEstimator::HYBRID; + FlatSourceDomain::volume_normalized_flux_tallies_ = false; + FlatSourceDomain::adjoint_ = false; + FlatSourceDomain::fw_cadis_local_ = false; + FlatSourceDomain::fw_cadis_local_targets_.clear(); + FlatSourceDomain::mesh_domain_map_.clear(); + RandomRay::ray_source_.reset(); + RandomRay::source_shape_ = RandomRaySourceShape::FLAT; + RandomRay::sample_method_ = RandomRaySampleMethod::PRNG; } //============================================================================== @@ -278,16 +328,6 @@ RandomRaySimulation::RandomRaySimulation() // Convert OpenMC native MGXS into a more efficient format // internal to the random ray solver domain_->flatten_xs(); - - // Check if adjoint calculation is needed. If it is, we will run the forward - // calculation first and then the adjoint calculation later. - adjoint_needed_ = FlatSourceDomain::adjoint_; - - // Adjoint is always false for the forward calculation - FlatSourceDomain::adjoint_ = false; - - // The first simulation is run after initialization - is_first_simulation_ = true; } void RandomRaySimulation::apply_fixed_sources_and_mesh_domains() @@ -295,30 +335,52 @@ void RandomRaySimulation::apply_fixed_sources_and_mesh_domains() domain_->apply_meshes(); if (settings::run_mode == RunMode::FIXED_SOURCE) { // Transfer external source user inputs onto random ray source regions - domain_->convert_external_sources(); + domain_->convert_external_sources(false); domain_->count_external_source_regions(); } } -void RandomRaySimulation::prepare_fixed_sources_adjoint() +void RandomRaySimulation::prepare_fw_fixed_sources_adjoint() { + // Prepare adjoint fixed sources using forward flux domain_->source_regions_.adjoint_reset(); if (settings::run_mode == RunMode::FIXED_SOURCE) { - domain_->set_adjoint_sources(); + domain_->set_fw_adjoint_sources(); } } -void RandomRaySimulation::prepare_adjoint_simulation() +void RandomRaySimulation::prepare_local_fixed_sources_adjoint() { - // Configure the domain for adjoint simulation - FlatSourceDomain::adjoint_ = true; + if (settings::run_mode == RunMode::FIXED_SOURCE) { + domain_->set_local_adjoint_sources(); + } +} + +void RandomRaySimulation::prepare_adjoint_simulation(bool fw_adjoint) +{ + reset_timers(); + + if (mpi::master) + header("ADJOINT FLUX SOLVE", 3); + + if (fw_adjoint) { + // Forward simulation has already been run; + // Configure the domain for adjoint simulation and + // re-initialize OpenMC general data structures + FlatSourceDomain::adjoint_ = true; + + openmc_simulation_init(); + + prepare_fw_fixed_sources_adjoint(); + } else { + // Initialize adjoint fixed sources + domain_->apply_meshes(); + prepare_local_fixed_sources_adjoint(); + domain_->count_external_source_regions(); + } - // Reset k-eff domain_->k_eff_ = 1.0; - // Initialize adjoint fixed sources, if present - prepare_fixed_sources_adjoint(); - // Transpose scattering matrix domain_->transpose_scattering_matrix(); @@ -328,18 +390,6 @@ void RandomRaySimulation::prepare_adjoint_simulation() void RandomRaySimulation::simulate() { - if (!is_first_simulation_) { - if (mpi::master && adjoint_needed_) - openmc::print_adjoint_header(); - - // Reset the timers and reinitialize the general OpenMC datastructures if - // this is after the first simulation - reset_timers(); - - // Initialize OpenMC general data structures - openmc_simulation_init(); - } - // Begin main simulation timer simulation::time_total.start(); @@ -435,7 +485,7 @@ void RandomRaySimulation::simulate() // End main simulation timer simulation::time_total.stop(); - // Normalize and save the final flux + // Normalize and save the final forward flux double source_normalization_factor = domain_->compute_fixed_source_normalization_factor() / (settings::n_batches - settings::n_inactive); @@ -451,11 +501,6 @@ void RandomRaySimulation::simulate() // Output all simulation results output_simulation_results(); - - // Toggle that the simulation object has been initialized after the first - // simulation - if (is_first_simulation_) - is_first_simulation_ = false; } void RandomRaySimulation::output_simulation_results() const @@ -622,17 +667,6 @@ void RandomRaySimulation::print_results_random_ray( } } -void openmc_finalize_random_ray() -{ - FlatSourceDomain::volume_estimator_ = RandomRayVolumeEstimator::HYBRID; - FlatSourceDomain::volume_normalized_flux_tallies_ = false; - FlatSourceDomain::adjoint_ = false; - FlatSourceDomain::mesh_domain_map_.clear(); - RandomRay::ray_source_.reset(); - RandomRay::source_shape_ = RandomRaySourceShape::FLAT; - RandomRay::sample_method_ = RandomRaySampleMethod::PRNG; -} - } // namespace openmc //============================================================================== @@ -645,12 +679,25 @@ void openmc_run_random_ray() // Run forward simulation ////////////////////////////////////////////////////////// - if (openmc::mpi::master) { - if (openmc::FlatSourceDomain::adjoint_) { - openmc::FlatSourceDomain::adjoint_ = false; - openmc::print_adjoint_header(); - openmc::FlatSourceDomain::adjoint_ = true; - } + // Check if adjoint calculation is needed, and if local adjoint source(s) + // are present. If an adjoint calculation is needed and no sources are + // specified, we will run a forward calculation first to calculate adjoint + // sources for global variance reduction, then perform an adjoint + // calculation later. + bool adjoint_needed = openmc::FlatSourceDomain::adjoint_; + bool fw_adjoint = openmc::model::adjoint_sources.empty() && adjoint_needed; + + // If we're going to do an adjoint simulation with forward-weighted adjoint + // sources afterwards, report that this is the initial forward flux solve. + if (!adjoint_needed || fw_adjoint) { + // Configure the domain for forward simulation + openmc::FlatSourceDomain::adjoint_ = false; + + if (adjoint_needed && openmc::mpi::master) + openmc::header("FORWARD FLUX SOLVE", 3); + } else { + // Configure domain for adjoint simulation (later) + openmc::FlatSourceDomain::adjoint_ = true; } // Initialize OpenMC general data structures @@ -663,21 +710,25 @@ void openmc_run_random_ray() // Initialize Random Ray Simulation Object openmc::RandomRaySimulation sim; - // Initialize fixed sources, if present - sim.apply_fixed_sources_and_mesh_domains(); + if (!adjoint_needed || fw_adjoint) { + // Initialize fixed sources, if present + sim.apply_fixed_sources_and_mesh_domains(); - // Run initial random ray simulation - sim.simulate(); + // Execute random ray simulation + sim.simulate(); + } ////////////////////////////////////////////////////////// // Run adjoint simulation (if enabled) ////////////////////////////////////////////////////////// - if (sim.adjoint_needed_) { - // Setup for adjoint simulation - sim.prepare_adjoint_simulation(); - - // Run adjoint simulation - sim.simulate(); + if (!adjoint_needed) { + return; } + + // Setup for adjoint simulation + sim.prepare_adjoint_simulation(fw_adjoint); + + // Execute random ray simulation + sim.simulate(); } diff --git a/src/settings.cpp b/src/settings.cpp index ab9f9a5aa..bb6991da9 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -280,8 +280,9 @@ void get_run_parameters(pugi::xml_node node_base) } else { fatal_error("Specify random ray inactive distance in settings XML"); } - if (check_for_node(random_ray_node, "source")) { - xml_node source_node = random_ray_node.child("source"); + if (check_for_node(random_ray_node, "ray_source")) { + xml_node ray_source_node = random_ray_node.child("ray_source"); + xml_node source_node = ray_source_node.child("source"); // Get point to list of elements and make sure there is at least // one RandomRay::ray_source_ = Source::create(source_node); @@ -369,6 +370,13 @@ void get_run_parameters(pugi::xml_node node_base) "between 0 and 1"); } } + if (check_for_node(random_ray_node, "adjoint_source")) { + pugi::xml_node adj_source_node = random_ray_node.child("adjoint_source"); + for (pugi::xml_node source_node : adj_source_node.children("source")) { + // Find any local adjoint sources + model::adjoint_sources.push_back(Source::create(source_node)); + } + } } } @@ -1276,6 +1284,16 @@ void read_settings_xml(pugi::xml_node root) break; } } + // If any weight window generators have local FW-CADIS target tallies, + // user-defined adjoint sources cannot be used at the same time. + if (!model::adjoint_sources.empty()) { + for (const auto& wwg : variance_reduction::weight_windows_generators) { + if (!wwg->targets_.empty()) { + fatal_error("Cannot use both user-defined adjoint sources and " + "FW-CADIS target tallies at the same time."); + } + } + } } // Set up weight window checkpoints diff --git a/src/source.cpp b/src/source.cpp index f0b8f48ed..524a72bf0 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -62,6 +62,8 @@ namespace model { vector> external_sources; +vector> adjoint_sources; + DiscreteIndex external_sources_probability; } // namespace model @@ -710,6 +712,7 @@ SourceSite sample_external_source(uint64_t* seed) void free_memory_source() { model::external_sources.clear(); + model::adjoint_sources.clear(); reset_source_rejection_counters(); } diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index c00872e56..0614110cd 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -621,7 +621,7 @@ void WeightWindows::update_weights(const Tally* tally, const std::string& value, } } } else { - // For FW-CADIS, weight windows are inversely proportional to the adjoint + // For (FW-)CADIS, weight windows are inversely proportional to the adjoint // fluxes. We normalize the weight windows across all energy groups. #pragma omp parallel for collapse(2) schedule(static) for (int e = 0; e < e_bins; e++) { @@ -801,6 +801,13 @@ WeightWindowsGenerator::WeightWindowsGenerator(pugi::xml_node node) fatal_error("FW-CADIS can only be run in random ray solver mode."); } FlatSourceDomain::adjoint_ = true; + if (check_for_node(node, "targets")) { + FlatSourceDomain::fw_cadis_local_ = true; + targets_ = get_node_array(node, "targets"); + FlatSourceDomain::fw_cadis_local_targets_.insert( + std::end(FlatSourceDomain::fw_cadis_local_targets_), + std::begin(targets_), std::end(targets_)); + } } else { fatal_error(fmt::format( "Unknown weight window update method '{}' specified", method_string)); diff --git a/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat b/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat index 0adfc5488..94e270976 100644 --- a/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat +++ b/tests/regression_tests/random_ray_adjoint_fixed_source/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true true naive diff --git a/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat b/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat index 073348c41..755afd6c4 100644 --- a/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat +++ b/tests/regression_tests/random_ray_adjoint_k_eff/inputs_true.dat @@ -80,11 +80,13 @@ 100.0 20.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true true diff --git a/tests/regression_tests/random_ray_adjoint_local/__init__.py b/tests/regression_tests/random_ray_adjoint_local/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/random_ray_adjoint_local/inputs_true.dat b/tests/regression_tests/random_ray_adjoint_local/inputs_true.dat new file mode 100644 index 000000000..9021d1675 --- /dev/null +++ b/tests/regression_tests/random_ray_adjoint_local/inputs_true.dat @@ -0,0 +1,293 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + 2.5 2.5 2.5 + 12 12 12 + 0.0 0.0 0.0 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 +1 1 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 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2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 +2 2 2 2 2 2 2 2 2 2 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 3 3 3 + + + + + + + + + + + + + + + fixed source + 500 + 10 + 5 + + + 100.0 1.0 + + + universe + 1 + + + multi-group + + 800.0 + 100.0 + + + + 0.0 0.0 0.0 35.0 35.0 35.0 + + + + true + + + + + + true + + + + 100.0 1.0 + + + cell + 6 7 + + + + naive + + + 14 14 14 + 0.0 0.0 0.0 + 35.0 35.0 35.0 + + + + + 6 + + + 7 + + + 3 + + + 2 + + + 1 + + + 1 + flux + tracklength + + + 2 + flux + tracklength + + + 3 + flux + tracklength + + + 4 + flux + tracklength + + + 5 + flux + tracklength + + + diff --git a/tests/regression_tests/random_ray_adjoint_local/results_true.dat b/tests/regression_tests/random_ray_adjoint_local/results_true.dat new file mode 100644 index 000000000..daa948565 --- /dev/null +++ b/tests/regression_tests/random_ray_adjoint_local/results_true.dat @@ -0,0 +1,15 @@ +tally 1: +2.215273E+01 +9.815738E+01 +tally 2: +1.873933E+01 +7.023420E+01 +tally 3: +4.802282E-01 +4.612707E-02 +tally 4: +2.516720E-01 +1.271063E-02 +tally 5: +1.169938E-02 +3.277334E-05 diff --git a/tests/regression_tests/random_ray_adjoint_local/test.py b/tests/regression_tests/random_ray_adjoint_local/test.py new file mode 100644 index 000000000..c11b8e847 --- /dev/null +++ b/tests/regression_tests/random_ray_adjoint_local/test.py @@ -0,0 +1,35 @@ +import os +import openmc + +from openmc.examples import random_ray_three_region_cube_with_detectors + +from tests.testing_harness import TolerantPyAPITestHarness + + +class MGXSTestHarness(TolerantPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +def test_random_ray_adjoint_local(): + model = random_ray_three_region_cube_with_detectors() + + detector1_cells = model.geometry.get_cells_by_name("detector 1") + detector2_cells = model.geometry.get_cells_by_name("detector 2") + detector_cells = detector1_cells + detector2_cells + + strengths = [1.0] + midpoints = [100.0] + energy_distribution = openmc.stats.Discrete(x=midpoints, p=strengths) + + adj_source = openmc.IndependentSource(energy=energy_distribution, constraints={ + 'domains': detector_cells}, strength=3.14) + + model.settings.random_ray['adjoint'] = True + model.settings.random_ray['adjoint_source'] = adj_source + model.settings.random_ray['volume_estimator'] = 'naive' + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() diff --git a/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat index 464c89a5d..86d5ec4ab 100644 --- a/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat @@ -41,11 +41,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat index 464c89a5d..86d5ec4ab 100644 --- a/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat @@ -41,11 +41,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat index 464c89a5d..86d5ec4ab 100644 --- a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat @@ -41,11 +41,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat index 9f3a827f6..b00935ef3 100644 --- a/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat @@ -41,11 +41,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat index edf68f7e2..472406fa8 100644 --- a/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat @@ -41,11 +41,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat index edf68f7e2..472406fa8 100644 --- a/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat @@ -41,11 +41,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat index 80a166c67..15981f7fa 100644 --- a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat @@ -38,11 +38,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat index 464c89a5d..86d5ec4ab 100644 --- a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat @@ -41,11 +41,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat index 80a166c67..15981f7fa 100644 --- a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat @@ -38,11 +38,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat index 464c89a5d..86d5ec4ab 100644 --- a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat @@ -41,11 +41,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat index 08a30176b..c60e6a041 100644 --- a/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat @@ -47,11 +47,13 @@ 200.0 400.0 200.0 - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat index 08a30176b..c60e6a041 100644 --- a/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat @@ -47,11 +47,13 @@ 200.0 400.0 200.0 - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat index 08a30176b..c60e6a041 100644 --- a/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat @@ -47,11 +47,13 @@ 200.0 400.0 200.0 - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat b/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat index bcf4d0d90..eacd54f83 100644 --- a/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat +++ b/tests/regression_tests/random_ray_cell_density/eigen/inputs_true.dat @@ -86,11 +86,13 @@ 100.0 20.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true diff --git a/tests/regression_tests/random_ray_cell_density/fs/inputs_true.dat b/tests/regression_tests/random_ray_cell_density/fs/inputs_true.dat index e90f25973..f369bae89 100644 --- a/tests/regression_tests/random_ray_cell_density/fs/inputs_true.dat +++ b/tests/regression_tests/random_ray_cell_density/fs/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/random_ray_cell_temperature/inputs_true.dat b/tests/regression_tests/random_ray_cell_temperature/inputs_true.dat index e8674e6ea..99363ed87 100644 --- a/tests/regression_tests/random_ray_cell_temperature/inputs_true.dat +++ b/tests/regression_tests/random_ray_cell_temperature/inputs_true.dat @@ -89,11 +89,13 @@ 100.0 20.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat b/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat index 47325ebd7..11100e88e 100644 --- a/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat +++ b/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat @@ -41,11 +41,13 @@ multi-group - - - -0.63 -0.63 -1.0 0.63 0.63 1.0 - - + + + + -0.63 -0.63 -1.0 0.63 0.63 1.0 + + + 30.0 150.0 diff --git a/tests/regression_tests/random_ray_entropy/settings.xml b/tests/regression_tests/random_ray_entropy/settings.xml index 81deaa775..0d830417b 100644 --- a/tests/regression_tests/random_ray_entropy/settings.xml +++ b/tests/regression_tests/random_ray_entropy/settings.xml @@ -6,11 +6,13 @@ 5 multi-group - - - 0.0 0.0 0.0 100.0 100.0 100.0 - - + + + + 0.0 0.0 0.0 100.0 100.0 100.0 + + + 40.0 400.0 diff --git a/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat index 9f1987f3a..d650bbaf9 100644 --- a/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_domain/cell/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat index b4f57dbfa..98a51add1 100644 --- a/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_domain/material/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat index ab91f74e5..20deba664 100644 --- a/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_domain/universe/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat index 220fa7db6..2268d82c3 100644 --- a/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_linear/linear/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true linear diff --git a/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat index f8c443085..fe95baa7b 100644 --- a/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_linear/linear_xy/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true linear_xy diff --git a/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat index c84e544fc..a5632ece9 100644 --- a/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_mesh/flat/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat index 05c4846e6..9d22603c6 100644 --- a/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_mesh/linear/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat index 0c870e100..de941f10f 100644 --- a/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_normalization/False/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + false diff --git a/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat index ab91f74e5..20deba664 100644 --- a/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_normalization/True/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat index 0c05a71df..943468a10 100644 --- a/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_subcritical/flat/inputs_true.dat @@ -110,11 +110,13 @@ 40.0 40.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + false flat diff --git a/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat b/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat index a67495bf1..650953c4b 100644 --- a/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat +++ b/tests/regression_tests/random_ray_fixed_source_subcritical/linear_xy/inputs_true.dat @@ -110,11 +110,13 @@ 40.0 40.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + false linear_xy diff --git a/tests/regression_tests/random_ray_halton_samples/inputs_true.dat b/tests/regression_tests/random_ray_halton_samples/inputs_true.dat index 36d5f6f22..1b86d2dae 100644 --- a/tests/regression_tests/random_ray_halton_samples/inputs_true.dat +++ b/tests/regression_tests/random_ray_halton_samples/inputs_true.dat @@ -80,11 +80,13 @@ 100.0 20.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true halton diff --git a/tests/regression_tests/random_ray_k_eff/inputs_true.dat b/tests/regression_tests/random_ray_k_eff/inputs_true.dat index 545bd1d45..72b783344 100644 --- a/tests/regression_tests/random_ray_k_eff/inputs_true.dat +++ b/tests/regression_tests/random_ray_k_eff/inputs_true.dat @@ -80,11 +80,13 @@ 100.0 20.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true diff --git a/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat b/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat index 98badea18..f6e9c8e3e 100644 --- a/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat +++ b/tests/regression_tests/random_ray_k_eff_mesh/inputs_true.dat @@ -80,11 +80,13 @@ 100.0 20.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true diff --git a/tests/regression_tests/random_ray_linear/linear/inputs_true.dat b/tests/regression_tests/random_ray_linear/linear/inputs_true.dat index a43a66e71..269d9892e 100644 --- a/tests/regression_tests/random_ray_linear/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_linear/linear/inputs_true.dat @@ -80,11 +80,13 @@ 100.0 20.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true linear diff --git a/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat b/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat index 7f76f2fd1..217e95516 100644 --- a/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat +++ b/tests/regression_tests/random_ray_linear/linear_xy/inputs_true.dat @@ -80,11 +80,13 @@ 100.0 20.0 - - - -1.26 -1.26 -1 1.26 1.26 1 - - + + + + -1.26 -1.26 -1 1.26 1.26 1 + + + true linear_xy diff --git a/tests/regression_tests/random_ray_low_density/inputs_true.dat b/tests/regression_tests/random_ray_low_density/inputs_true.dat index ab91f74e5..20deba664 100644 --- a/tests/regression_tests/random_ray_low_density/inputs_true.dat +++ b/tests/regression_tests/random_ray_low_density/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat b/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat index 088f803bf..b4bd263f5 100644 --- a/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat +++ b/tests/regression_tests/random_ray_point_source_locator/inputs_true.dat @@ -206,11 +206,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/random_ray_s2/inputs_true.dat b/tests/regression_tests/random_ray_s2/inputs_true.dat index aad8ea28b..c0dc6292f 100644 --- a/tests/regression_tests/random_ray_s2/inputs_true.dat +++ b/tests/regression_tests/random_ray_s2/inputs_true.dat @@ -37,11 +37,13 @@ 100.0 400.0 - - - 0.0 -5.0 -5.0 40.0 5.0 5.0 - - + + + + 0.0 -5.0 -5.0 40.0 5.0 5.0 + + + flat s2 diff --git a/tests/regression_tests/random_ray_void/flat/inputs_true.dat b/tests/regression_tests/random_ray_void/flat/inputs_true.dat index aa28e7b68..66390c766 100644 --- a/tests/regression_tests/random_ray_void/flat/inputs_true.dat +++ b/tests/regression_tests/random_ray_void/flat/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true flat diff --git a/tests/regression_tests/random_ray_void/linear/inputs_true.dat b/tests/regression_tests/random_ray_void/linear/inputs_true.dat index e4b2f22fa..45228a039 100644 --- a/tests/regression_tests/random_ray_void/linear/inputs_true.dat +++ b/tests/regression_tests/random_ray_void/linear/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true linear diff --git a/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat index 8e8a8ed9b..4d1af46b1 100644 --- a/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator/hybrid/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true hybrid diff --git a/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat index 1e25b97da..a268d55d0 100644 --- a/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator/naive/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true naive diff --git a/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat index 78c162697..777ccaea5 100644 --- a/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator/simulation_averaged/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true simulation_averaged diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat index 47a8a7182..dd11567f6 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/hybrid/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true linear hybrid diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat index 80a9ada4d..6933fba43 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/naive/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true linear naive diff --git a/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat b/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat index 4f032a62a..3ccab1d21 100644 --- a/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat +++ b/tests/regression_tests/random_ray_volume_estimator_linear/simulation_averaged/inputs_true.dat @@ -207,11 +207,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true linear simulation_averaged diff --git a/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat index 5fa6505dd..6bdabfbee 100644 --- a/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis/inputs_true.dat @@ -222,11 +222,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true naive diff --git a/tests/regression_tests/weightwindows_fw_cadis_local/__init__.py b/tests/regression_tests/weightwindows_fw_cadis_local/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/weightwindows_fw_cadis_local/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis_local/inputs_true.dat new file mode 100644 index 000000000..ffdd977ec --- /dev/null +++ b/tests/regression_tests/weightwindows_fw_cadis_local/inputs_true.dat @@ -0,0 +1,273 @@ + + + + mgxs.h5 + + + + + + + + + + + + + + + + + + + + + + + + 2.5 2.5 2.5 + 12 12 12 + 0.0 0.0 0.0 + +3 3 3 3 3 3 3 3 3 3 3 3 +3 3 3 3 3 3 3 3 3 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diff --git a/tests/regression_tests/weightwindows_fw_cadis_local/results_true.dat b/tests/regression_tests/weightwindows_fw_cadis_local/results_true.dat new file mode 100644 index 000000000..5991fc621 --- /dev/null +++ b/tests/regression_tests/weightwindows_fw_cadis_local/results_true.dat @@ -0,0 +1,696 @@ +RegularMesh + ID = 2 + Name = + Dimensions = 3 + Voxels = [7 7 7] + Lower left = [0. 0. 0.] + Upper Right = [np.float64(35.0), np.float64(35.0), np.float64(35.0)] + Width = [5. 5. 5.] +Lower Bounds +1.52e-01 +1.53e-01 +1.78e-01 +1.97e-01 +2.41e-01 +3.94e-01 +2.26e-03 +1.43e-01 +1.58e-01 +1.75e-01 +1.86e-01 +2.06e-01 +4.83e-02 +2.11e-03 +1.31e-01 +1.37e-01 +1.61e-01 +1.76e-01 +2.04e-01 +1.15e-01 +5.04e-03 +1.05e-01 +1.31e-01 +1.49e-01 +1.72e-01 +1.81e-01 +4.24e-02 +5.31e-03 +6.79e-02 +9.98e-02 +1.56e-01 +1.68e-01 +1.78e-01 +1.39e-02 +5.49e-03 +2.69e-03 +6.66e-03 +2.36e-02 +1.65e-02 +1.71e-02 +1.12e-02 +1.94e-03 +1.12e-04 +5.43e-04 +1.23e-03 +1.51e-03 +1.51e-03 +1.31e-03 +1.21e-03 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+1.31e-02 +8.44e-03 +1.20e-02 +1.98e-02 +6.30e-03 +8.90e-03 +6.49e-03 +5.28e-03 +8.94e-03 +7.00e-03 +1.59e-02 +9.64e-03 +8.62e-03 +8.88e-03 +4.21e-03 +4.33e-03 +4.00e-03 +5.04e-03 +7.71e-03 +6.51e-03 +5.56e-03 +4.90e-03 +2.51e-03 +1.55e-03 +1.75e-03 +6.19e-03 +8.31e-03 +4.10e-03 +2.65e-03 +1.81e-03 +6.34e-04 +3.01e-04 +3.14e-03 +3.10e-03 +2.51e-03 +2.14e-03 +1.47e-03 +2.69e-04 +3.12e-05 \ No newline at end of file diff --git a/tests/regression_tests/weightwindows_fw_cadis_local/test.py b/tests/regression_tests/weightwindows_fw_cadis_local/test.py new file mode 100644 index 000000000..abd3f2098 --- /dev/null +++ b/tests/regression_tests/weightwindows_fw_cadis_local/test.py @@ -0,0 +1,42 @@ +import os + +import openmc +from openmc.examples import random_ray_three_region_cube_with_detectors + +from tests.testing_harness import WeightWindowPyAPITestHarness + + +class MGXSTestHarness(WeightWindowPyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = 'mgxs.h5' + if os.path.exists(f): + os.remove(f) + + +def test_weight_windows_fw_cadis_local(): + model = random_ray_three_region_cube_with_detectors() + + for tally in list(model.tallies): + if tally.name in {"Source Tally", "Absorber Tally", "Cavity Tally"}: + # leave only the tallies of interest + model.tallies.remove(tally) + + ww_mesh = openmc.RegularMesh() + n = 7 + width = 35.0 + ww_mesh.dimension = (n, n, n) + ww_mesh.lower_left = (0.0, 0.0, 0.0) + ww_mesh.upper_right = (width, width, width) + + wwg = openmc.WeightWindowGenerator( + method="fw_cadis", + targets=model.tallies, + mesh=ww_mesh, + max_realizations=model.settings.batches + ) + model.settings.weight_window_generators = wwg + model.settings.random_ray['volume_estimator'] = 'naive' + + harness = MGXSTestHarness('statepoint.10.h5', model) + harness.main() diff --git a/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat index ceb89e6e3..a0d84257a 100644 --- a/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis_mesh/flat/inputs_true.dat @@ -222,11 +222,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true diff --git a/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat b/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat index c7691e950..62f847858 100644 --- a/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat +++ b/tests/regression_tests/weightwindows_fw_cadis_mesh/linear/inputs_true.dat @@ -222,11 +222,13 @@ 500.0 100.0 - - - 0.0 0.0 0.0 30.0 30.0 30.0 - - + + + + 0.0 0.0 0.0 30.0 30.0 30.0 + + + true From e542b2f035e397a647cc3ad0ae39946b1ad81e7b Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Wed, 6 May 2026 16:07:35 +0100 Subject: [PATCH 320/373] Allow Mesh.volumes property for 1D and 2D RegularMesh (#3914) --- openmc/mesh.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index 3c3c0a1ac..4129913d8 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -268,10 +268,11 @@ class MeshBase(IDManagerMixin, ABC): return string def _volume_dim_check(self): - if self.n_dimension != 3 or \ - any([d == 0 for d in self.dimension]): - raise RuntimeError(f'Mesh {self.id} is not 3D. ' - 'Volumes cannot be provided.') + if any(d == 0 for d in self.dimension): + raise RuntimeError( + f'Mesh {self.id} has a zero-size dimension. ' + 'Volumes cannot be provided.' + ) @classmethod def from_hdf5(cls, group: h5py.Group): From f3e1066d467a3c12a9c964b624608910bc2121ad Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 7 May 2026 18:50:23 -0500 Subject: [PATCH 321/373] Include mass_attenuation.h5 in package data (#3936) --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index bf4011344..098487c06 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -69,7 +69,7 @@ include = ['openmc*'] exclude = ['tests*'] [tool.setuptools.package-data] -"openmc.data.dose" = ["**/*.txt"] +"openmc.data.dose" = ["**/*.txt", "*.h5"] "openmc.data" = ["*.txt", "*.DAT", "*.json", "*.h5"] "openmc.lib" = ["libopenmc.dylib", "libopenmc.so"] From d56cda254408971c3f0a79736c46b080ca37f1b7 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 8 May 2026 20:53:12 -0500 Subject: [PATCH 322/373] Implement DecaySpectrum distribution type and utilize in R2S (#3930) Co-authored-by: Copilot --- docs/source/io_formats/settings.rst | 39 +++- docs/source/pythonapi/stats.rst | 1 + include/openmc/chain.h | 2 + include/openmc/distribution.h | 65 ++++++ openmc/deplete/r2s.py | 244 ++++++++++++---------- openmc/stats/univariate.py | 309 ++++++++++++++++++++++++++++ src/chain.cpp | 8 + src/distribution.cpp | 124 +++++++++++ src/finalize.cpp | 2 + src/initialize.cpp | 14 +- src/source.cpp | 30 ++- tests/unit_tests/test_source.py | 69 +++++++ tests/unit_tests/test_stats.py | 135 +++++++++++- 13 files changed, 908 insertions(+), 134 deletions(-) diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index d63376e2b..f8b064a37 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -1058,17 +1058,19 @@ variable and whose sub-elements/attributes are as follows: :type: The type of the distribution. Valid options are "uniform", "discrete", - "tabular", "maxwell", "watt", and "mixture". The "uniform" option produces - variates sampled from a uniform distribution over a finite interval. The - "discrete" option produces random variates that can assume a finite number - of values (i.e., a distribution characterized by a probability mass function). - The "tabular" option produces random variates sampled from a tabulated - distribution where the density function is either a histogram or + "tabular", "maxwell", "watt", "mixture", and "decay_spectrum". The "uniform" + option produces variates sampled from a uniform distribution over a finite + interval. The "discrete" option produces random variates that can assume a + finite number of values (i.e., a distribution characterized by a probability + mass function). The "tabular" option produces random variates sampled from a + tabulated distribution where the density function is either a histogram or linearly-interpolated between tabulated points. The "watt" option produces random variates is sampled from a Watt fission spectrum (only used for energies). The "maxwell" option produce variates sampled from a Maxwell - fission spectrum (only used for energies). The "mixture" option produces samples - from univariate sub-distributions with given probabilities. + fission spectrum (only used for energies). The "mixture" option produces + samples from univariate sub-distributions with given probabilities. The + "decay_spectrum" option produces photon energies sampled from decay photon + spectra in a depletion chain (only used for energies). *Default*: None @@ -1086,6 +1088,10 @@ variable and whose sub-elements/attributes are as follows: :math:`(x,p)` pairs defining the discrete/tabular distribution. All :math:`x` points are given first followed by corresponding :math:`p` points. + For a "decay_spectrum" distribution, ``parameters`` gives the atom densities + in [atom/b-cm] for the nuclides listed in the ``nuclides`` element, in the + same order. + For a "watt" distribution, ``parameters`` should be given as two real numbers :math:`a` and :math:`b` that parameterize the distribution :math:`p(x) dx = c e^{-x/a} \sinh \sqrt{b \, x} dx`. @@ -1115,6 +1121,21 @@ variable and whose sub-elements/attributes are as follows: This sub-element of a ``pair`` element provides information on the corresponding univariate distribution. +:volume: + For a "decay_spectrum" distribution, this attribute specifies the source + region volume in cm\ :sup:`3`. It is used together with atom densities to + determine the absolute photon emission rate. When a source uses a + "decay_spectrum" energy distribution, the source strength is set from this + emission rate. + +:nuclides: + For a "decay_spectrum" distribution, this element specifies a + whitespace-separated list of nuclide names contributing to the decay photon + source. The atom densities for these nuclides are given by the ``parameters`` + element in the same order. Nuclides are resolved against the depletion chain, + and nuclides without decay photon spectra do not contribute to the + distribution. + :bias: This optional element specifies a biased distribution for importance sampling. For continuous distributions, the ``bias`` element should contain another @@ -1300,7 +1321,7 @@ The ```` element specifies the surface flux cosine cutof ```` Element ----------------------------------- -The ```` element specifies the surface flux cosine +The ```` element specifies the surface flux cosine substitution ratio. *Default*: 0.5 diff --git a/docs/source/pythonapi/stats.rst b/docs/source/pythonapi/stats.rst index 203d4fea4..2f2e2835a 100644 --- a/docs/source/pythonapi/stats.rst +++ b/docs/source/pythonapi/stats.rst @@ -22,6 +22,7 @@ Univariate Probability Distributions openmc.stats.Legendre openmc.stats.Mixture openmc.stats.Normal + openmc.stats.DecaySpectrum .. autosummary:: :toctree: generated diff --git a/include/openmc/chain.h b/include/openmc/chain.h index 6f5830358..e01f2a01c 100644 --- a/include/openmc/chain.h +++ b/include/openmc/chain.h @@ -101,6 +101,8 @@ extern vector> chain_nuclides; void read_chain_file_xml(); +void free_memory_chain(); + } // namespace openmc #endif // OPENMC_CHAIN_H diff --git a/include/openmc/distribution.h b/include/openmc/distribution.h index cd81d8801..f319dd19d 100644 --- a/include/openmc/distribution.h +++ b/include/openmc/distribution.h @@ -407,6 +407,71 @@ private: double integral_; //!< Integral of distribution }; +//============================================================================== +// DecaySpectrum — non-owning mixture of decay photon distributions +//============================================================================== + +//! Energy distribution formed by mixing multiple decay photon spectra. +//! +//! Unlike the general Mixture distribution, this class holds non-owning +//! pointers to the component distributions (which live in +//! data::chain_nuclides). Each component is weighted by the activity +//! (atoms * decay_constant) of the corresponding nuclide. + +class DecaySpectrum : public Distribution { +public: + //============================================================================ + // Types, aliases + + struct Sample { + double energy; + double weight; + int parent_nuclide; + }; + + //============================================================================ + // Constructors + + //! Construct from an XML node containing nuclide names and atom densities. + //! + //! Reads child ```` elements with ``name`` and ``density`` + //! attributes, resolves them against the loaded depletion chain, and + //! constructs the mixed distribution. + explicit DecaySpectrum(pugi::xml_node node); + + //============================================================================ + // Methods + + //! Sample a value from the distribution and return the parent nuclide index + //! \param seed Pseudorandom number seed pointer + //! \return (Sampled energy, sample weight, chain nuclide index) + Sample sample_with_parent(uint64_t* seed) const; + + //! Sample a value from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return (sampled value, sample weight) + std::pair sample(uint64_t* seed) const override; + + double integral() const override; + +protected: + //! Sample a value (unbiased) from the distribution + //! \param seed Pseudorandom number seed pointer + //! \return Sampled value + double sample_unbiased(uint64_t* seed) const override; + +private: + //! Initialize decay spectrum sampling data + //! \param nuclide_indices Indices of decay photon emitters in + //! data::chain_nuclides + //! \param atoms Number of atoms for each component. + void init(vector nuclide_indices, const vector& atoms); + + vector nuclide_indices_; //!< Indices of emitting nuclides in the chain + DiscreteIndex di_; //!< Discrete index for component selection + double integral_; //!< Total photon emission rate +}; + } // namespace openmc #endif // OPENMC_DISTRIBUTION_H diff --git a/openmc/deplete/r2s.py b/openmc/deplete/r2s.py index 10d7fdd50..6dbb3adb2 100644 --- a/openmc/deplete/r2s.py +++ b/openmc/deplete/r2s.py @@ -1,5 +1,6 @@ from __future__ import annotations from collections.abc import Sequence +from contextlib import nullcontext import copy from datetime import datetime import json @@ -8,6 +9,7 @@ from pathlib import Path import numpy as np import openmc from . import IndependentOperator, PredictorIntegrator +from .chain import Chain from .microxs import get_microxs_and_flux, write_microxs_hdf5, read_microxs_hdf5 from .results import Results from ..checkvalue import PathLike @@ -149,7 +151,7 @@ class R2SManager: photon_time_indices: Sequence[int] | None = None, output_dir: PathLike | None = None, bounding_boxes: dict[int, openmc.BoundingBox] | None = None, - chain_file: PathLike | None = None, + chain_file: PathLike | Chain | None = None, micro_kwargs: dict | None = None, mat_vol_kwargs: dict | None = None, run_kwargs: dict | None = None, @@ -187,9 +189,10 @@ class R2SManager: Dictionary mapping cell IDs to bounding boxes used for spatial source sampling in cell-based R2S calculations. Required if method is 'cell-based'. - chain_file : PathLike, optional - Path to the depletion chain XML file to use during activation. If - not provided, the default configured chain file will be used. + chain_file : PathLike or openmc.deplete.Chain, optional + Path to the depletion chain XML file or depletion chain object to + use during activation. If not provided, the default configured + chain file will be used. micro_kwargs : dict, optional Additional keyword arguments passed to :func:`openmc.deplete.get_microxs_and_flux` during the neutron @@ -216,6 +219,8 @@ class R2SManager: # consistency (different ranks may have slightly different times) stamp = datetime.now().strftime('%Y-%m-%dT%H-%M-%S') output_dir = Path(comm.bcast(f'r2s_{stamp}')) + else: + output_dir = Path(output_dir) # Set run_kwargs for the neutron transport step if micro_kwargs is None: @@ -226,22 +231,35 @@ class R2SManager: operator_kwargs = {} run_kwargs.setdefault('output', False) micro_kwargs.setdefault('run_kwargs', run_kwargs) - # If a chain file is provided, prefer it for steps 1 and 2 - if chain_file is not None: - micro_kwargs.setdefault('chain_file', chain_file) - operator_kwargs.setdefault('chain_file', chain_file) - self.step1_neutron_transport( - output_dir / 'neutron_transport', mat_vol_kwargs, micro_kwargs - ) - self.step2_activation( - timesteps, source_rates, timestep_units, output_dir / 'activation', - operator_kwargs=operator_kwargs - ) - self.step3_photon_transport( - photon_time_indices, bounding_boxes, output_dir / 'photon_transport', - mat_vol_kwargs=mat_vol_kwargs, run_kwargs=run_kwargs + # DecaySpectrum distributions are resolved in the C++ solver using + # OPENMC_CHAIN_FILE. If a Chain object was passed, write an XML + # representation alongside the R2S outputs. + if isinstance(chain_file, Chain): + output_dir.mkdir(parents=True, exist_ok=True) + chain_path = output_dir / 'chain.xml' + if comm.rank == 0: + chain_file.export_to_xml(chain_path) + comm.barrier() + else: + chain_path = chain_file + + chain_context = ( + openmc.config.patch('chain_file', chain_path) + if chain_path is not None else nullcontext() ) + with chain_context: + self.step1_neutron_transport( + output_dir / 'neutron_transport', mat_vol_kwargs, micro_kwargs + ) + self.step2_activation( + timesteps, source_rates, timestep_units, + output_dir / 'activation', operator_kwargs=operator_kwargs + ) + self.step3_photon_transport( + photon_time_indices, bounding_boxes, output_dir / 'photon_transport', + mat_vol_kwargs=mat_vol_kwargs, run_kwargs=run_kwargs + ) return output_dir @@ -516,45 +534,30 @@ class R2SManager: if different_photon_model: photon_cells = self.photon_model.geometry.get_all_cells() - for time_index in time_indices: - # Create decay photon source - if self.method == 'mesh-based': - self.photon_model.settings.source = \ - self.get_decay_photon_source_mesh(time_index) - else: - sources = [] - results = self.results['depletion_results'] - for cell, original_mat in zip(self.domains, self.results['activation_materials']): - # Skip if the cell is not in the photon model or the - # material has changed - if different_photon_model: - if cell.id not in photon_cells or \ + # Determine eligible work items upfront (independent of time index). + if self.method == 'mesh-based': + work_items = self._get_mesh_work_items() + else: + work_items = [] + for cell, original_mat in zip( + self.domains, self.results['activation_materials']): + if different_photon_model: + if cell.id not in photon_cells or \ cell.fill.id != photon_cells[cell.id].fill.id: - continue + continue + work_items.append((cell, original_mat, bounding_boxes[cell.id])) - # Get bounding box for the cell - bounding_box = bounding_boxes[cell.id] - - # Get activated material composition - activated_mat = results[time_index].get_material(str(original_mat.id)) - - # Create decay photon source source - space = openmc.stats.Box(*bounding_box) - energy = activated_mat.get_decay_photon_energy() - strength = energy.integral() if energy is not None else 0.0 - source = openmc.IndependentSource( - space=space, - energy=energy, - particle='photon', - strength=strength, - constraints={'domains': [cell]} - ) - sources.append(source) - self.photon_model.settings.source = sources + # Ensure photon transport is enabled in settings + self.photon_model.settings.photon_transport = True + for time_index in time_indices: # Convert time_index (which may be negative) to a normal index if time_index < 0: - time_index = len(self.results['depletion_results']) + time_index + time_index += len(self.results['depletion_results']) + + # Build decay photon sources and assign to the photon model + sources = self._create_photon_sources(time_index, work_items) + self.photon_model.settings.source = sources # Run photon transport calculation photon_dir = Path(output_dir) / f'time_{time_index}' @@ -567,58 +570,30 @@ class R2SManager: sp.tallies[tally.id] for tally in self.photon_model.tallies ] - def get_decay_photon_source_mesh( - self, - time_index: int = -1 - ) -> list[openmc.IndependentSource]: - """Create decay photon source for a mesh-based calculation. + def _get_mesh_work_items(self): + """Enumerate mesh-based work items across all meshes. - For each mesh element-material combination across all meshes, an - :class:`~openmc.IndependentSource` is created with a - :class:`~openmc.stats.Box` spatial distribution based on the bounding - box of the material within the mesh element. A material constraint is - also applied so that sampled source sites are limited to the correct - region. - - When the photon transport model is different from the neutron model, the - photon MeshMaterialVolumes is used to determine whether an (element, - material) combination exists in the photon model. - - Parameters - ---------- - time_index : int, optional - Time index for the decay photon source. Default is -1 (last time). + Returns a list of (index_mat, mat_id, bbox) tuples for each eligible + mesh element--material combination, where index_mat is the index into + the activation materials list, mat_id is the material ID, and bbox is + the bounding box for that mesh element--material combination. Returns ------- - list of openmc.IndependentSource - A list of IndependentSource objects for the decay photons, one for - each mesh element-material combination with non-zero source strength. - + list of tuple + Each tuple is (index_mat, mat_id, bbox). """ - mat_dict = self.neutron_model._get_all_materials() - - # List to hold all sources - sources = [] - - # Index in the overall list of activated materials - index_mat = 0 - - # Get various results from previous steps mmv_list = self.results['mesh_material_volumes'] - materials = self.results['activation_materials'] - results = self.results['depletion_results'] photon_mmv_list = self.results.get('mesh_material_volumes_photon') + work_items = [] + index_mat = 0 for mesh_idx, mat_vols in enumerate(mmv_list): photon_mat_vols = photon_mmv_list[mesh_idx] \ if photon_mmv_list is not None else None - # Total number of mesh elements for this mesh n_elements = mat_vols.num_elements - for index_elem in range(n_elements): - # Determine which materials exist in the photon model for this element if photon_mat_vols is not None: photon_materials = { mat_id @@ -626,36 +601,77 @@ class R2SManager: if mat_id is not None } - for mat_id, _, bbox in mat_vols.by_element(index_elem, include_bboxes=True): - # Skip void volume + for mat_id, _, bbox in mat_vols.by_element( + index_elem, include_bboxes=True): if mat_id is None: continue - - # Skip if this material doesn't exist in photon model - if photon_mat_vols is not None and mat_id not in photon_materials: + if photon_mat_vols is not None \ + and mat_id not in photon_materials: index_mat += 1 continue - - # Get activated material composition - original_mat = materials[index_mat] - activated_mat = results[time_index].get_material(str(original_mat.id)) - - # Create decay photon source - energy = activated_mat.get_decay_photon_energy() - if energy is not None: - strength = energy.integral() - space = openmc.stats.Box(*bbox) - sources.append(openmc.IndependentSource( - space=space, - energy=energy, - particle='photon', - strength=strength, - constraints={'domains': [mat_dict[mat_id]]} - )) - - # Increment index of activated material + work_items.append((index_mat, mat_id, bbox)) index_mat += 1 + return work_items + + def _create_photon_sources(self, time_index, work_items): + """Create decay photon sources for a set of regions. + + Builds :class:`openmc.IndependentSource` objects with + :class:`openmc.stats.DecaySpectrum` energy distributions that will be + serialized to XML and resolved against the depletion chain by the C++ + solver. + + Parameters + ---------- + time_index : int + Index into depletion results. + work_items : list of tuple + For mesh-based: list of (index_mat, mat_id, bbox). + For cell-based: list of (cell, original_mat, bbox). + + Returns + ------- + list of openmc.IndependentSource + Photon sources for each activated region. + """ + step_result = self.results['depletion_results'][time_index] + materials = self.results['activation_materials'] + mesh_based = self.method == 'mesh-based' + if mesh_based: + mat_dict = self.neutron_model._get_all_materials() + + sources = [] + for item in work_items: + if mesh_based: + index_mat, domain_id, bbox = item + original_mat = materials[index_mat] + domain = mat_dict[domain_id] + else: + cell, original_mat, bbox = item + domain = cell + + activated_mat = step_result.get_material(str(original_mat.id)) + nuclides = activated_mat.get_nuclide_atom_densities() + if not nuclides: + continue + + # Eliminate nuclides with zero density + nuclides = {nuclide: density for nuclide, density in nuclides.items() + if density > 0} + + energy = openmc.stats.DecaySpectrum(nuclides, activated_mat.volume) + energy.clip(inplace=True) + if not energy.nuclides: + continue + + sources.append(openmc.IndependentSource( + space=openmc.stats.Box(bbox.lower_left, bbox.upper_right), + energy=energy, + particle='photon', + constraints={'domains': [domain]}, + )) + return sources def load_results(self, path: PathLike): diff --git a/openmc/stats/univariate.py b/openmc/stats/univariate.py index 1cf9a1ad5..1b18bcb17 100644 --- a/openmc/stats/univariate.py +++ b/openmc/stats/univariate.py @@ -2,8 +2,10 @@ from __future__ import annotations from abc import ABC, abstractmethod from collections import defaultdict from collections.abc import Iterable, Sequence +from functools import cache from math import sqrt, pi, exp, log from numbers import Real +from pathlib import Path from warnings import warn import lxml.etree as ET @@ -14,6 +16,7 @@ import scipy import openmc.checkvalue as cv from openmc.data import atomic_mass, NEUTRON_MASS +import openmc.data from .._xml import get_elem_list, get_text from ..mixin import EqualityMixin @@ -124,6 +127,8 @@ class Univariate(EqualityMixin, ABC): return Legendre.from_xml_element(elem) elif distribution == 'mixture': return Mixture.from_xml_element(elem) + elif distribution == 'decay_spectrum': + return DecaySpectrum.from_xml_element(elem) @abstractmethod def _sample_unbiased(self, n_samples: int = 1, seed: int | None = None): @@ -2196,6 +2201,310 @@ class Mixture(Univariate): return new_dist +class DecaySpectrum(Univariate): + """Energy distribution from decay photon spectra of a mixture of nuclides. + + This distribution stores nuclide names, their atom densities, and the volume + of the region. When written to XML and read by the C++ solver, the nuclide + names are resolved against the depletion chain to obtain the decay photon + energy spectra and decay constants. The resulting distribution is a mixture + of per-nuclide photon spectra weighted by absolute activity. The volume is + necessary so that the C++ solver can compute the total photon emission rate + in [photons/s], which is used as the source strength. + + .. versionadded:: 0.15.4 + + Parameters + ---------- + nuclides : dict + Dictionary mapping nuclide name (str) to atom density (float) in units + of [atom/b-cm]. + volume : float + Volume of the source region in [cm³]. Used together with atom densities + to compute the absolute photon emission rate. + + Attributes + ---------- + nuclides : dict + Dictionary mapping nuclide name to atom density in [atom/b-cm]. + volume : float + Volume of the source region in [cm³]. + + """ + + def __init__(self, nuclides: dict[str, float], volume: float): + super().__init__(bias=None) + self._dist_cache = None + self._dist_cache_key = None + self.nuclides = nuclides + self.volume = volume + + def __len__(self): + return len(self.nuclides) + + @property + def nuclides(self): + return self._nuclides + + @nuclides.setter + def nuclides(self, nuclides): + cv.check_type('nuclides', nuclides, dict) + for name, density in nuclides.items(): + cv.check_type('nuclide name', name, str) + cv.check_type(f'atom density for {name}', density, Real) + cv.check_greater_than(f'atom density for {name}', density, 0.0, True) + self._nuclides = dict(nuclides) + self._dist_cache = None + self._dist_cache_key = None + + @property + def volume(self): + return self._volume + + @volume.setter + def volume(self, volume): + cv.check_type('volume', volume, Real) + cv.check_greater_than('volume', volume, 0.0) + self._volume = float(volume) + self._dist_cache = None + self._dist_cache_key = None + + @staticmethod + def _chain_file_cache_key(): + """Return a hashable key for the active depletion chain.""" + chain_file = openmc.config.get('chain_file') + if chain_file is None: + return None + + path = Path(chain_file).resolve() + try: + stat = path.stat() + except OSError: + return (path, None, None) + return (path, stat.st_mtime, stat.st_size) + + def to_distribution(self): + """Convert to a concrete distribution using decay chain data. + + Builds a combined photon energy distribution by looking up each nuclide + in the depletion chain via :func:`openmc.data.decay_photon_energy` and + weighting by absolute atom count (``density * 1e24 * volume``). The + result is cached on the object; the cache is invalidated automatically + when :attr:`nuclides` or :attr:`volume` are reassigned. + + Requires ``openmc.config['chain_file']`` to be set. + + Returns + ------- + openmc.stats.Univariate or None + Combined photon energy distribution, or ``None`` if no nuclide in + :attr:`nuclides` has a photon source in the chain. + + """ + chain_key = self._chain_file_cache_key() + if self._dist_cache is not None and self._dist_cache_key == chain_key: + return self._dist_cache + + dists = [] + weights = [] + for name, density in self.nuclides.items(): + dist = openmc.data.decay_photon_energy(name) + if dist is not None: + dists.append(dist) + weights.append(density * 1e24 * self.volume) + + if not dists: + return None + + self._dist_cache = combine_distributions(dists, weights) + self._dist_cache_key = chain_key + return self._dist_cache + + def to_xml_element(self, element_name: str): + """Return XML representation of the decay photon distribution + + Parameters + ---------- + element_name : str + XML element name + + Returns + ------- + element : lxml.etree._Element + XML element containing decay photon distribution data + + """ + element = ET.Element(element_name) + element.set("type", "decay_spectrum") + element.set("volume", str(self.volume)) + nuclides = ET.SubElement(element, "nuclides") + nuclides.text = ' '.join(self.nuclides) + parameters = ET.SubElement(element, "parameters") + parameters.text = ' '.join(str(density) for density in self.nuclides.values()) + return element + + @classmethod + def from_xml_element(cls, elem: ET.Element): + """Generate decay photon distribution from an XML element + + Parameters + ---------- + elem : lxml.etree._Element + XML element + + Returns + ------- + openmc.stats.DecaySpectrum + Decay photon distribution generated from XML element + + """ + volume = float(elem.get('volume')) + names = get_elem_list(elem, 'nuclides', str) + densities = get_elem_list(elem, 'parameters', float) + nuclides = dict(zip(names, densities)) + return cls(nuclides, volume) + + def _sample_unbiased(self, n_samples=1, seed=None): + dist = self.to_distribution() + if dist is None: + raise RuntimeError( + "DecaySpectrum._sample_unbiased requires chain data but none " + "was found. Ensure openmc.config['chain_file'] is set and the " + "chain contains photon sources for the nuclides present." + ) + return dist.sample(n_samples, seed)[0] + + def integral(self): + """Return integral of the distribution + + Returns the total photon emission rate in [photons/s] by delegating to + :meth:`to_distribution`. Returns ``0.0`` when no chain data is + available (e.g., ``openmc.config['chain_file']`` is not set). + + Returns + ------- + float + Total photon emission rate in [photons/s], or ``0.0`` if chain + data is unavailable. + """ + try: + dist = self.to_distribution() + except Exception: + return 0.0 + if dist is None: + return 0.0 + return dist.integral() + + @staticmethod + @cache + def _photon_integral(nuclide: str, chain_key) -> float | None: + """Return the per-atom photon emission integral for a nuclide""" + dist = openmc.data.decay_photon_energy(nuclide) + return dist.integral() if dist is not None else None + + def clip(self, tolerance: float = 1e-9, inplace: bool = False): + """Remove nuclides with negligible contribution to photon emission. + + Nuclides that are stable or have no photon source in the depletion + chain are removed unconditionally. The remaining nuclides are ranked + by their photon emission rate (proportional to + ``atom_density * decay_constant * photon_yield``) and the least + important are discarded until the cumulative discarded fraction of the + total emission rate exceeds *tolerance*. + + Requires ``openmc.config['chain_file']`` to be set. + + Parameters + ---------- + tolerance : float + Maximum fraction of total photon emission rate that may be + discarded. + inplace : bool + Whether to modify the current object in-place or return a new one. + + Returns + ------- + openmc.stats.DecaySpectrum + Distribution with negligible nuclides removed. + + """ + # Compute per-nuclide emission rate; drop non-emitters + emitting_names = [] + emitting_densities = [] + rates = [] + chain_key = self._chain_file_cache_key() + for name, density in self.nuclides.items(): + integral = DecaySpectrum._photon_integral(name, chain_key) + if integral is None: + continue + emitting_names.append(name) + emitting_densities.append(density) + rates.append(density * self.volume * integral) + + if not emitting_names: + new_nuclides = {} + else: + indices = _intensity_clip(rates, tolerance=tolerance) + new_nuclides = { + emitting_names[i]: emitting_densities[i] for i in indices + } + + if inplace: + self._nuclides = new_nuclides + self._dist_cache = None + self._dist_cache_key = None + return self + return type(self)(new_nuclides, self.volume) + + @property + def support(self): + return (0.0, np.inf) + + def evaluate(self, x): + """Evaluate the probability density at a given value. + + Delegates to the combined distribution built from chain data. Raises + ``NotImplementedError`` if the combined distribution is a + :class:`~openmc.stats.Mixture` (which does not support + ``evaluate()``). + + Parameters + ---------- + x : float + Value at which to evaluate the PDF. + + Returns + ------- + float + Probability density at *x*. + """ + dist = self.to_distribution() + if dist is None: + raise RuntimeError( + "DecaySpectrum.evaluate requires chain data. Ensure " + "openmc.config['chain_file'] is set." + ) + return dist.evaluate(x) + + def mean(self): + """Return the mean of the distribution. + + Delegates to the combined distribution built from chain data. + + Returns + ------- + float + Mean photon energy in [eV]. + """ + dist = self.to_distribution() + if dist is None: + raise RuntimeError( + "DecaySpectrum.mean requires chain data. Ensure " + "openmc.config['chain_file'] is set." + ) + return dist.mean() + + def combine_distributions( dists: Sequence[Discrete | Tabular | Mixture], probs: Sequence[float] diff --git a/src/chain.cpp b/src/chain.cpp index e4d0324d3..3915c016c 100644 --- a/src/chain.cpp +++ b/src/chain.cpp @@ -98,6 +98,8 @@ vector> chain_nuclides; void read_chain_file_xml() { + free_memory_chain(); + char* chain_file_path = std::getenv("OPENMC_CHAIN_FILE"); if (!chain_file_path) { return; @@ -120,4 +122,10 @@ void read_chain_file_xml() } } +void free_memory_chain() +{ + data::chain_nuclides.clear(); + data::chain_nuclide_map.clear(); +} + } // namespace openmc diff --git a/src/distribution.cpp b/src/distribution.cpp index c722d0366..7f5b498ad 100644 --- a/src/distribution.cpp +++ b/src/distribution.cpp @@ -7,7 +7,9 @@ #include // for accumulate #include // for runtime_error #include // for string, stod +#include +#include "openmc/chain.h" #include "openmc/constants.h" #include "openmc/error.h" #include "openmc/math_functions.h" @@ -15,6 +17,10 @@ #include "openmc/random_lcg.h" #include "openmc/xml_interface.h" +namespace { +std::unordered_set decay_spectrum_missing_chain_nuclides; +} + namespace openmc { //============================================================================== @@ -758,6 +764,8 @@ UPtrDist distribution_from_xml(pugi::xml_node node) dist = UPtrDist {new Tabular(node)}; } else if (type == "mixture") { dist = UPtrDist {new Mixture(node)}; + } else if (type == "decay_spectrum") { + dist = UPtrDist {new DecaySpectrum(node)}; } else if (type == "muir") { openmc::fatal_error( "'muir' distributions are now specified using the openmc.stats.muir() " @@ -768,4 +776,120 @@ UPtrDist distribution_from_xml(pugi::xml_node node) return dist; } +//============================================================================== +// DecaySpectrum implementation +//============================================================================== + +DecaySpectrum::DecaySpectrum(pugi::xml_node node) +{ + // Read the region volume [cm^3] needed for absolute emission rate + if (!check_for_node(node, "volume")) + fatal_error("DecaySpectrum: 'volume' attribute is required."); + double volume = std::stod(get_node_value(node, "volume")); + + // Read nuclide names and atom densities from XML + vector nuclide_indices; + vector atoms; + auto names = get_node_array(node, "nuclides"); + auto densities = get_node_array(node, "parameters"); + if (names.size() != densities.size()) { + fatal_error("DecaySpectrum nuclides and parameters must have the same " + "length."); + } + + for (size_t i = 0; i < names.size(); ++i) { + const auto& name = names[i]; + double density = densities[i]; + + // Look up nuclide in the depletion chain + auto it = data::chain_nuclide_map.find(name); + if (it == data::chain_nuclide_map.end()) { + if (decay_spectrum_missing_chain_nuclides.insert(name).second) { + warning("Nuclide '" + name + + "' appears in a DecaySpectrum source but is not present in " + "the depletion chain; it will be ignored."); + } + continue; + } + + int nuclide_index = it->second; + const auto& chain_nuc = data::chain_nuclides[nuclide_index]; + const Distribution* photon_dist = chain_nuc->photon_energy(); + if (!photon_dist) + continue; + + // Skip non-positive densities and warn if negative + if (density <= 0.0) { + if (density < 0.0) { + warning("Nuclide '" + name + + "' has a negative density in a DecaySpectrum source; it will " + "be ignored."); + } + continue; + } + + // atoms = density [atom/b-cm] * 1e24 [b/cm^2] * volume [cm^3] + double atoms_i = density * 1.0e24 * volume; + + nuclide_indices.push_back(nuclide_index); + atoms.push_back(atoms_i); + } + + init(std::move(nuclide_indices), atoms); +} + +void DecaySpectrum::init( + vector nuclide_indices, const vector& atoms) +{ + if (nuclide_indices.size() != atoms.size()) { + fatal_error("DecaySpectrum nuclide index and atoms arrays must have " + "the same length."); + } + + vector probs; + probs.reserve(nuclide_indices.size()); + for (size_t i = 0; i < nuclide_indices.size(); ++i) { + // Distribution integral is in [photons/s/atom]; multiplying by atoms gives + // the total emission rate [photons/s] for this nuclide. + const auto* dist = + data::chain_nuclides[nuclide_indices[i]]->photon_energy(); + probs.push_back(atoms[i] * dist->integral()); + } + + nuclide_indices_ = std::move(nuclide_indices); + integral_ = std::accumulate(probs.begin(), probs.end(), 0.0); + if (nuclide_indices_.empty() || integral_ <= 0.0) { + fatal_error("DecaySpectrum source did not resolve any nuclides with decay " + "photon spectra and positive atom densities. Ensure " + "OPENMC_CHAIN_FILE is set and matches the nuclides in the " + "source definition."); + } + di_.assign(probs); +} + +DecaySpectrum::Sample DecaySpectrum::sample_with_parent(uint64_t* seed) const +{ + size_t idx = di_.sample(seed); + int parent_nuclide = nuclide_indices_[idx]; + const auto* dist = data::chain_nuclides[parent_nuclide]->photon_energy(); + auto [energy, weight] = dist->sample(seed); + return {energy, weight, parent_nuclide}; +} + +std::pair DecaySpectrum::sample(uint64_t* seed) const +{ + auto sample = sample_with_parent(seed); + return {sample.energy, sample.weight}; +} + +double DecaySpectrum::integral() const +{ + return integral_; +} + +double DecaySpectrum::sample_unbiased(uint64_t* seed) const +{ + return sample_with_parent(seed).energy; +} + } // namespace openmc diff --git a/src/finalize.cpp b/src/finalize.cpp index 98f112534..59711dcc3 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -2,6 +2,7 @@ #include "openmc/bank.h" #include "openmc/capi.h" +#include "openmc/chain.h" #include "openmc/cmfd_solver.h" #include "openmc/collision_track.h" #include "openmc/constants.h" @@ -44,6 +45,7 @@ void free_memory() free_memory_photon(); free_memory_settings(); free_memory_thermal(); + free_memory_chain(); library_clear(); nuclides_clear(); free_memory_source(); diff --git a/src/initialize.cpp b/src/initialize.cpp index efb462f5c..991877b24 100644 --- a/src/initialize.cpp +++ b/src/initialize.cpp @@ -405,6 +405,10 @@ bool read_model_xml() write_message( fmt::format("Reading model XML file '{}' ...", model_filename), 5); + // Read chain data before settings so DecaySpectrum source distributions can + // resolve nuclides while sources are constructed. + read_chain_file_xml(); + read_settings_xml(settings_root); // If other XML files are present, display warning @@ -420,9 +424,6 @@ bool read_model_xml() } } - // Read data from chain file - read_chain_file_xml(); - // Read materials and cross sections if (!check_for_node(root, "materials")) { fatal_error(fmt::format( @@ -475,14 +476,15 @@ bool read_model_xml() void read_separate_xml_files() { + // Read chain data before settings so DecaySpectrum source distributions can + // resolve nuclides while sources are constructed. + read_chain_file_xml(); + read_settings_xml(); if (settings::run_mode != RunMode::PLOTTING) { read_cross_sections_xml(); } - // Read data from chain file - read_chain_file_xml(); - read_materials_xml(); read_geometry_xml(); diff --git a/src/source.cpp b/src/source.cpp index 524a72bf0..bee20d5c3 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -354,6 +354,19 @@ IndependentSource::IndependentSource(pugi::xml_node node) : Source(node) if (check_for_node(node, "energy")) { pugi::xml_node node_dist = node.child("energy"); energy_ = distribution_from_xml(node_dist); + + // For decay photon sources, use the absolute photon emission rate in + // [photons/s] as the source strength + if (dynamic_cast(energy_.get())) { + if (strength_ != 1.0) { + warning(fmt::format( + "Source strength of {} is ignored because the source uses a " + "DecaySpectrum energy distribution. The source strength will be " + "set from the DecaySpectrum emission rate.", + strength_)); + } + strength_ = energy_->integral(); + } } else { // Default to a Watt spectrum with parameters 0.988 MeV and 2.249 MeV^-1 energy_ = UPtrDist {new Watt(0.988e6, 2.249e-6)}; @@ -414,6 +427,7 @@ SourceSite IndependentSource::sample(uint64_t* seed) const // Check for monoenergetic source above maximum particle energy auto p = particle_.transport_index(); auto energy_ptr = dynamic_cast(energy_.get()); + auto decay_spectrum = dynamic_cast(energy_.get()); if (energy_ptr) { auto energies = tensor::Tensor(energy_ptr->x().data(), energy_ptr->x().size()); @@ -424,10 +438,18 @@ SourceSite IndependentSource::sample(uint64_t* seed) const } while (true) { - // Sample energy spectrum - auto [E, E_wgt_temp] = energy_->sample(seed); - site.E = E; - E_wgt = E_wgt_temp; + // Sample energy spectrum. For decay photon sources, also get the parent + // nuclide index to store in the source site for tallying purposes. + if (decay_spectrum) { + auto sample = decay_spectrum->sample_with_parent(seed); + site.E = sample.energy; + E_wgt = sample.weight; + site.parent_nuclide = sample.parent_nuclide; + } else { + auto [E, E_wgt_temp] = energy_->sample(seed); + site.E = E; + E_wgt = E_wgt_temp; + } // Resample if energy falls above maximum particle energy if (site.E < data::energy_max[p] && diff --git a/tests/unit_tests/test_source.py b/tests/unit_tests/test_source.py index 6eb03f388..394c09e73 100644 --- a/tests/unit_tests/test_source.py +++ b/tests/unit_tests/test_source.py @@ -1,5 +1,6 @@ from collections import Counter from math import pi +from pathlib import Path import openmc import openmc.lib @@ -91,6 +92,74 @@ def test_point_cloud_strengths(run_in_tmpdir, sphere_box_model): assert sampled_strength == expected_strength, f'Strength incorrect for {positions[i]}' +def test_decay_spectrum_parent_nuclide(run_in_tmpdir): + chain_file = Path('chain_decay_spectrum_parent.xml') + chain_file.write_text(""" + + + + 1000000.0 1.0 + + + + + 2000000.0 1.0 + + + +""") + + inner_sphere = openmc.Sphere(r=10.0) + outer_sphere = openmc.Sphere(r=20.0, boundary_type='vacuum') + + shell_mat = openmc.Material() + shell_mat.add_nuclide('H1', 1.0) + shell_mat.set_density('atom/b-cm', 1.0e-12) + + void_cell = openmc.Cell(region=-inner_sphere) + shell_cell = openmc.Cell(fill=shell_mat, region=+inner_sphere & -outer_sphere) + + model = openmc.Model() + model.geometry = openmc.Geometry([void_cell, shell_cell]) + model.materials = [shell_mat] + model.settings.run_mode = 'fixed source' + model.settings.photon_transport = True + model.settings.particles = 1000 + model.settings.batches = 5 + model.settings.source = openmc.IndependentSource( + particle='photon', + space=openmc.stats.Point((0.0, 0.0, 0.0)), + energy=openmc.stats.DecaySpectrum( + {'ParentA': 1.0, 'ParentB': 1.0}, + volume=1.0 + ) + ) + + tally = openmc.Tally() + tally.filters = [ + openmc.CellFilter([void_cell]), + openmc.ParticleFilter(['photon']), + openmc.EnergyFilter([0.0, 1.5e6, 2.5e6]), + openmc.ParentNuclideFilter(['ParentA', 'ParentB']) + ] + tally.scores = ['flux'] + model.tallies = [tally] + + with openmc.config.patch('chain_file', chain_file): + sp_filename = model.run() + + with openmc.StatePoint(sp_filename) as sp: + tally_out = sp.tallies[tally.id] + mean = tally_out.get_reshaped_data('mean').squeeze() + + assert mean.shape == (2, 2) + assert mean[0, 0] > 0.0 + assert mean[1, 1] > 0.0 + assert mean[0, 1] == 0.0 + assert mean[1, 0] == 0.0 + assert np.count_nonzero(mean) == 2 + + def test_source_file(): filename = 'source.h5' src = openmc.FileSource(path=filename) diff --git a/tests/unit_tests/test_stats.py b/tests/unit_tests/test_stats.py index ca961c8b0..2754cf5d0 100644 --- a/tests/unit_tests/test_stats.py +++ b/tests/unit_tests/test_stats.py @@ -1,10 +1,11 @@ from math import pi +from pathlib import Path import numpy as np import pytest import openmc import openmc.stats -from openmc.stats.univariate import _INTERPOLATION_SCHEMES +from openmc.stats.univariate import _INTERPOLATION_SCHEMES, DecaySpectrum from scipy.integrate import trapezoid from tests.unit_tests import assert_sample_mean @@ -1013,3 +1014,135 @@ def test_fusion_spectrum_invalid(): # Temperature above 100 keV should raise an error with pytest.raises(ValueError): openmc.stats.fusion_neutron_spectrum(101e3, 'DT') + + +@pytest.fixture(autouse=False) +def decay_spectrum_chain(): + """Set chain_file for the duration of a test and clear the _photon_integral + cache so results from a different chain don't bleed across tests.""" + CHAIN_FILE = (Path(__file__).parents[1] / 'chain_simple.xml').resolve() + DecaySpectrum._photon_integral.cache_clear() + with openmc.config.patch('chain_file', CHAIN_FILE): + yield + DecaySpectrum._photon_integral.cache_clear() + + +def test_decay_spectrum_construction(): + nuclides = {'I135': 1.5e-3, 'Xe135': 8.2e-4} + d = openmc.stats.DecaySpectrum(nuclides, volume=100.0) + assert d.nuclides == nuclides + assert d.volume == pytest.approx(100.0) + assert len(d) == 2 + + +def test_decay_spectrum_validation(): + # nuclides must be a dict + with pytest.raises(TypeError): + openmc.stats.DecaySpectrum(['I135'], volume=1.0) + + # densities must be > 0 + with pytest.raises(ValueError): + openmc.stats.DecaySpectrum({'I135': -1.0}, volume=1.0) + + # volume must be > 0 + with pytest.raises(ValueError): + openmc.stats.DecaySpectrum({'I135': 1e-3}, volume=-1.0) + + with pytest.raises(ValueError): + openmc.stats.DecaySpectrum({'I135': 1e-3}, volume=0.0) + + +def test_decay_spectrum_xml_roundtrip(): + nuclides = {'I135': 1.5e-3, 'Xe135': 8.2e-4} + d = openmc.stats.DecaySpectrum(nuclides, volume=100.0) + + elem = d.to_xml_element('energy') + assert elem.get('type') == 'decay_spectrum' + assert float(elem.get('volume')) == pytest.approx(100.0) + assert elem.findtext('nuclides').split() == list(nuclides) + assert [float(x) for x in elem.findtext('parameters').split()] == pytest.approx( + list(nuclides.values())) + + # Round-trip via DecaySpectrum.from_xml_element + d2 = openmc.stats.DecaySpectrum.from_xml_element(elem) + assert d2.nuclides == nuclides + assert d2.volume == pytest.approx(100.0) + + # Round-trip via the Univariate dispatcher + d3 = openmc.stats.Univariate.from_xml_element(elem) + assert isinstance(d3, openmc.stats.DecaySpectrum) + assert d3 == d + + +def test_decay_spectrum_to_distribution(decay_spectrum_chain): + # Single emitting nuclide -> concrete distribution, not None + d = openmc.stats.DecaySpectrum({'I135': 1e-3}, volume=10.0) + dist = d.to_distribution() + assert dist is not None + + # Result is cached on second call + dist2 = d.to_distribution() + assert dist2 is dist + + # Nuclide with no photon source -> None + d_stable = openmc.stats.DecaySpectrum({'Xe136': 1e-3}, volume=10.0) + assert d_stable.to_distribution() is None + + # Mixture of emitters -> non-None combined distribution + d_mix = openmc.stats.DecaySpectrum( + {'I135': 1e-3, 'Xe135': 5e-4}, volume=10.0 + ) + dist_mix = d_mix.to_distribution() + assert dist_mix is not None + + +def test_decay_spectrum_integral(decay_spectrum_chain): + # For an emitting nuclide, integral should be > 0 + d = openmc.stats.DecaySpectrum({'I135': 1e-3}, volume=10.0) + assert d.integral() > 0.0 + + # Proportional to density: doubling density doubles integral + d2 = openmc.stats.DecaySpectrum({'I135': 2e-3}, volume=10.0) + assert d2.integral() == pytest.approx(2.0 * d.integral()) + + # Proportional to volume + d3 = openmc.stats.DecaySpectrum({'I135': 1e-3}, volume=20.0) + assert d3.integral() == pytest.approx(2.0 * d.integral()) + + # Pure non-emitter -> 0.0 + d_stable = openmc.stats.DecaySpectrum({'Xe136': 1e-3}, volume=10.0) + assert d_stable.integral() == pytest.approx(0.0) + + +def test_decay_spectrum_clip(decay_spectrum_chain): + # Stable / non-emitting nuclides are removed unconditionally + d = openmc.stats.DecaySpectrum( + {'I135': 1e-3, 'Xe135': 5e-4, 'Xe136': 1.0, 'Cs135': 1.0}, + volume=10.0, + ) + d_clip = d.clip() + assert 'Xe136' not in d_clip.nuclides + assert 'Cs135' not in d_clip.nuclides + assert 'I135' in d_clip.nuclides + assert 'Xe135' in d_clip.nuclides + # Original is unchanged + assert 'Xe136' in d.nuclides + + # inplace=True modifies and returns the same object + d_same = d.clip(inplace=True) + assert d_same is d + assert 'Xe136' not in d.nuclides + + # A nuclide with negligible emission rate is removed by tolerance clipping. + # U235 has a very small integral (~4e-17 Bq/atom) compared with I135 (~4e-5) + d_tight = openmc.stats.DecaySpectrum( + {'I135': 1e-3, 'U235': 1e-3}, volume=10.0 + ) + d_tight_clip = d_tight.clip(tolerance=1e-9) + assert 'U235' not in d_tight_clip.nuclides + assert 'I135' in d_tight_clip.nuclides + + # All non-emitters -> empty nuclides dict + d_empty = openmc.stats.DecaySpectrum({'Xe136': 1e-3}, volume=10.0) + d_empty.clip(inplace=True) + assert d_empty.nuclides == {} From 195dff6d1d22cc8dd5ed840d846073ff22fed550 Mon Sep 17 00:00:00 2001 From: Hridoy Kabiraj Date: Mon, 18 May 2026 20:20:59 +0600 Subject: [PATCH 323/373] Fix missing volume checks in material activity/decay heat (#3939) --- openmc/material.py | 5 +++++ tests/unit_tests/test_material.py | 6 ++++++ 2 files changed, 11 insertions(+) diff --git a/openmc/material.py b/openmc/material.py index 2dbe691f5..86cc3d793 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -1418,6 +1418,9 @@ class Material(IDManagerMixin): if volume is None: volume = self.volume + if units in {'Bq', 'Ci'} and volume is None: + raise ValueError(f"Volume must be set in order to compute activity in '{units}'.") + if units == 'Bq': multiplier = volume elif units == 'Bq/cm3': @@ -1474,6 +1477,8 @@ class Material(IDManagerMixin): if units == 'W': multiplier = volume if volume is not None else self.volume + if multiplier is None: + raise ValueError("Volume must be set in order to compute total decay heat.") elif units == 'W/cm3': multiplier = 1 elif units == 'W/m3': diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index 911b8867f..89dfc03dd 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -561,6 +561,10 @@ def test_get_activity(): m1.add_element("Fe", 0.7) m1.add_element("Li", 0.3) m1.set_density('g/cm3', 1.5) + with pytest.raises(ValueError, match="Volume must be set"): + m1.get_activity(units='Bq') + with pytest.raises(ValueError, match="Volume must be set"): + m1.get_activity(units='Ci') # activity in Bq/cc and Bq/g should not require volume setting assert m1.get_activity(units='Bq/cm3') == 0 assert m1.get_activity(units='Bq/g') == 0 @@ -619,6 +623,8 @@ def test_get_decay_heat(): m1.add_nuclide("U235", 0.2) m1.add_nuclide("U238", 0.8) m1.set_density('g/cm3', 10.5) + with pytest.raises(ValueError, match="Volume must be set"): + m1.get_decay_heat(units='W') # decay heat in W/cc and W/g should not require volume setting assert m1.get_decay_heat(units='W/cm3') == 0 assert m1.get_decay_heat(units='W/g') == 0 From beed56e6ee44037a1543e7ff3cc8815376634c18 Mon Sep 17 00:00:00 2001 From: charliesheh <59520443+charliesheh@users.noreply.github.com> Date: Mon, 18 May 2026 11:35:56 -0700 Subject: [PATCH 324/373] Check for missing thread count argument for -s/--threads (#3940) --- src/initialize.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/initialize.cpp b/src/initialize.cpp index 991877b24..c04a2fcbd 100644 --- a/src/initialize.cpp +++ b/src/initialize.cpp @@ -300,6 +300,11 @@ int parse_command_line(int argc, char* argv[]) settings::run_mode = RunMode::VOLUME; } else if (arg == "-s" || arg == "--threads") { // Read number of threads + if (i + 1 >= argc) { + std::string msg {"Number of threads not specified."}; + strcpy(openmc_err_msg, msg.c_str()); + return OPENMC_E_INVALID_ARGUMENT; + } i += 1; #ifdef _OPENMP From 0169fd9226786863e499a367d71e5eaae6adabb8 Mon Sep 17 00:00:00 2001 From: John Tramm Date: Tue, 19 May 2026 23:23:10 -0500 Subject: [PATCH 325/373] Shared Secondary Particle Bank (#3863) Co-authored-by: John Tramm Co-authored-by: Claude Opus 4.6 Co-authored-by: Paul Romano Co-authored-by: Copilot --- docs/source/io_formats/settings.rst | 59 +-- include/openmc/bank.h | 8 +- include/openmc/event.h | 13 + include/openmc/particle.h | 3 +- include/openmc/particle_data.h | 34 +- include/openmc/settings.h | 3 +- include/openmc/shared_array.h | 30 +- include/openmc/simulation.h | 33 +- openmc/lib/core.py | 5 +- openmc/settings.py | 43 +- src/bank.cpp | 202 +++++++++- src/event.cpp | 51 ++- src/finalize.cpp | 3 + src/ifp.cpp | 4 +- src/initialize.cpp | 59 ++- src/output.cpp | 8 + src/particle.cpp | 178 ++++---- src/particle_restart.cpp | 23 +- src/physics.cpp | 14 +- src/physics_mg.cpp | 9 +- src/settings.cpp | 22 + src/simulation.cpp | 379 +++++++++++++++--- src/tallies/filter_particle_production.cpp | 2 +- src/tallies/tally_scoring.cpp | 9 +- .../__init__.py | 0 .../inputs_true.dat | 65 +++ .../results_true.dat | 11 + .../test.py | 91 +++++ .../particle_production_fission/__init__.py | 0 .../local/inputs_true.dat | 38 ++ .../local/results_true.dat | 3 + .../shared/inputs_true.dat | 38 ++ .../shared/results_true.dat | 3 + .../particle_production_fission/test.py | 49 +++ .../__init__.py | 0 .../geometry.xml | 9 + .../materials.xml | 9 + .../results_true.dat | 16 + .../settings.xml | 15 + .../test.py | 6 + .../pulse_height/{ => local}/inputs_true.dat | 4 +- .../pulse_height/{ => local}/results_true.dat | 0 .../pulse_height/shared/inputs_true.dat | 40 ++ .../pulse_height/shared/results_true.dat | 201 ++++++++++ tests/regression_tests/pulse_height/test.py | 80 ++-- .../weightwindows/local/inputs_true.dat | 94 +++++ .../weightwindows/local/results_true.dat | 1 + .../weightwindows/results_true.dat | 1 - .../{ => shared}/inputs_true.dat | 1 + .../weightwindows/shared/results_true.dat | 1 + .../survival_biasing/local/inputs_true.dat | 69 ++++ .../{ => local}/results_true.dat | 0 .../{ => shared}/inputs_true.dat | 1 + .../survival_biasing/shared/results_true.dat | 1 + .../weightwindows/survival_biasing/test.py | 28 +- tests/regression_tests/weightwindows/test.py | 28 +- .../weightwindows_pulse_height/__init__.py | 0 .../local/inputs_true.dat | 60 +++ .../local/results_true.dat | 201 ++++++++++ .../shared/inputs_true.dat | 60 +++ .../shared/results_true.dat | 201 ++++++++++ .../weightwindows_pulse_height/test.py | 73 ++++ tests/unit_tests/weightwindows/test.py | 16 +- 63 files changed, 2409 insertions(+), 299 deletions(-) create mode 100644 tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/__init__.py create mode 100644 tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/inputs_true.dat create mode 100644 tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/results_true.dat create mode 100644 tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/test.py create mode 100644 tests/regression_tests/particle_production_fission/__init__.py create mode 100644 tests/regression_tests/particle_production_fission/local/inputs_true.dat create mode 100644 tests/regression_tests/particle_production_fission/local/results_true.dat create mode 100644 tests/regression_tests/particle_production_fission/shared/inputs_true.dat create mode 100644 tests/regression_tests/particle_production_fission/shared/results_true.dat create mode 100644 tests/regression_tests/particle_production_fission/test.py create mode 100644 tests/regression_tests/particle_restart_fixed_shared_secondary/__init__.py create mode 100644 tests/regression_tests/particle_restart_fixed_shared_secondary/geometry.xml create mode 100644 tests/regression_tests/particle_restart_fixed_shared_secondary/materials.xml create mode 100644 tests/regression_tests/particle_restart_fixed_shared_secondary/results_true.dat create mode 100644 tests/regression_tests/particle_restart_fixed_shared_secondary/settings.xml create mode 100644 tests/regression_tests/particle_restart_fixed_shared_secondary/test.py rename tests/regression_tests/pulse_height/{ => local}/inputs_true.dat (95%) rename tests/regression_tests/pulse_height/{ => local}/results_true.dat (100%) create mode 100644 tests/regression_tests/pulse_height/shared/inputs_true.dat create mode 100644 tests/regression_tests/pulse_height/shared/results_true.dat create mode 100644 tests/regression_tests/weightwindows/local/inputs_true.dat create mode 100644 tests/regression_tests/weightwindows/local/results_true.dat delete mode 100644 tests/regression_tests/weightwindows/results_true.dat rename tests/regression_tests/weightwindows/{ => shared}/inputs_true.dat (99%) create mode 100644 tests/regression_tests/weightwindows/shared/results_true.dat create mode 100644 tests/regression_tests/weightwindows/survival_biasing/local/inputs_true.dat rename tests/regression_tests/weightwindows/survival_biasing/{ => local}/results_true.dat (100%) rename tests/regression_tests/weightwindows/survival_biasing/{ => shared}/inputs_true.dat (99%) create mode 100644 tests/regression_tests/weightwindows/survival_biasing/shared/results_true.dat create mode 100644 tests/regression_tests/weightwindows_pulse_height/__init__.py create mode 100644 tests/regression_tests/weightwindows_pulse_height/local/inputs_true.dat create mode 100644 tests/regression_tests/weightwindows_pulse_height/local/results_true.dat create mode 100644 tests/regression_tests/weightwindows_pulse_height/shared/inputs_true.dat create mode 100644 tests/regression_tests/weightwindows_pulse_height/shared/results_true.dat create mode 100644 tests/regression_tests/weightwindows_pulse_height/test.py diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index f8b064a37..1a436a75e 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -741,14 +741,16 @@ pseudo-random number generator. *Default*: 1 --------------------- -```` Element --------------------- +----------------------------------- +```` Element +----------------------------------- -The ``stride`` element is used to specify how many random numbers are allocated -for each source particle history. - - *Default*: 152,917 + The ``shared_secondary_bank`` element indicates whether to use a shared + secondary particle bank. When enabled, secondary particles are collected into + a global bank, sorted for reproducibility, and load-balanced across MPI ranks + between generations. If not specified, the shared secondary bank is enabled + automatically for fixed-source simulations with weight windows active, and + disabled otherwise. .. _source_element: @@ -1156,23 +1158,6 @@ based on constraints. *Default*: 0.05 -------------------------- -```` Element -------------------------- - -The ```` element indicates at what batches a state point file -should be written. A state point file can be used to restart a run or to get -tally results at any batch. The default behavior when using this tag is to -write out the source bank in the state_point file. This behavior can be -customized by using the ```` element. This element has the -following attributes/sub-elements: - - :batches: - A list of integers separated by spaces indicating at what batches a state - point file should be written. - - *Default*: Last batch only - -------------------------- ```` Element -------------------------- @@ -1222,6 +1207,32 @@ attributes/sub-elements: *Default*: false +------------------------- +```` Element +------------------------- + +The ```` element indicates at what batches a state point file +should be written. A state point file can be used to restart a run or to get +tally results at any batch. The default behavior when using this tag is to +write out the source bank in the state_point file. This behavior can be +customized by using the ```` element. This element has the +following attributes/sub-elements: + + :batches: + A list of integers separated by spaces indicating at what batches a state + point file should be written. + + *Default*: Last batch only + +-------------------- +```` Element +-------------------- + +The ``stride`` element is used to specify how many random numbers are allocated +for each source particle history. + + *Default*: 152,917 + ------------------------------ ```` Element ------------------------------ diff --git a/include/openmc/bank.h b/include/openmc/bank.h index c4e940bc8..6abcdd7f1 100644 --- a/include/openmc/bank.h +++ b/include/openmc/bank.h @@ -34,18 +34,24 @@ extern vector> ifp_fission_lifetime_bank; extern vector progeny_per_particle; +extern SharedArray shared_secondary_bank_read; +extern SharedArray shared_secondary_bank_write; + } // namespace simulation //============================================================================== // Non-member functions //============================================================================== -void sort_fission_bank(); +void sort_bank(SharedArray& bank, bool is_fission_bank); void free_memory_bank(); void init_fission_bank(int64_t max); +int64_t synchronize_global_secondary_bank( + SharedArray& shared_secondary_bank); + } // namespace openmc #endif // OPENMC_BANK_H diff --git a/include/openmc/event.h b/include/openmc/event.h index 2d215a10e..48a009f2b 100644 --- a/include/openmc/event.h +++ b/include/openmc/event.h @@ -112,6 +112,19 @@ void process_collision_events(); //! \param n_particles The number of particles in the particle buffer void process_death_events(int64_t n_particles); +//! Process event queues until all are empty. Each iteration processes the +//! longest queue first to maximize vectorization efficiency. +void process_transport_events(); + +//! Initialize secondary particles from a shared secondary bank for +//! event-based transport +// +//! \param n_particles The number of particles to initialize +//! \param offset The offset index in the shared secondary bank +//! \param shared_secondary_bank The shared secondary bank to read from +void process_init_secondary_events(int64_t n_particles, int64_t offset, + const SharedArray& shared_secondary_bank); + } // namespace openmc #endif // OPENMC_EVENT_H diff --git a/include/openmc/particle.h b/include/openmc/particle.h index e75f3785a..8db9721ba 100644 --- a/include/openmc/particle.h +++ b/include/openmc/particle.h @@ -71,7 +71,8 @@ public: void event_advance(); void event_cross_surface(); void event_collide(); - void event_revive_from_secondary(); + void event_revive_from_secondary(const SourceSite& site); + void event_check_limit_and_revive(); void event_death(); //! pulse-height recording diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index 5b632bbce..f72948f6e 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -50,8 +50,11 @@ struct SourceSite { // Extra attributes that don't show up in source written to file int parent_nuclide {-1}; - int64_t parent_id; - int64_t progeny_id; + int64_t parent_id {0}; + int64_t progeny_id {0}; + double wgt_born {1.0}; + double wgt_ww_born {-1.0}; + int64_t n_split {0}; }; struct CollisionTrackSite { @@ -533,14 +536,14 @@ private: uint64_t seeds_[N_STREAMS]; int stream_; - vector secondary_bank_; + vector local_secondary_bank_; // Keep track of how many secondary particles were created in the collision // and what the starting index is in the secondary bank for this particle int n_secondaries_ {0}; int secondary_bank_index_ {0}; - int64_t current_work_; + int64_t current_work_ {0}; vector flux_derivs_; @@ -563,7 +566,9 @@ private: int n_event_ {0}; - int n_split_ {0}; + int64_t n_tracks_ {0}; //!< number of tracks in this particle history + + int64_t n_split_ {0}; double ww_factor_ {0.0}; int64_t n_progeny_ {0}; @@ -693,12 +698,14 @@ public: int& stream() { return stream_; } // secondary particle bank - SourceSite& secondary_bank(int i) { return secondary_bank_[i]; } - const SourceSite& secondary_bank(int i) const { return secondary_bank_[i]; } - decltype(secondary_bank_)& secondary_bank() { return secondary_bank_; } - decltype(secondary_bank_) const& secondary_bank() const + SourceSite& local_secondary_bank(int i) { return local_secondary_bank_[i]; } + const SourceSite& local_secondary_bank(int i) const { - return secondary_bank_; + return local_secondary_bank_[i]; + } + decltype(local_secondary_bank_)& local_secondary_bank() + { + return local_secondary_bank_; } // Number of secondaries created in a collision @@ -747,13 +754,16 @@ public: int& n_event() { return n_event_; } // Number of times variance reduction has caused a particle split - int n_split() const { return n_split_; } - int& n_split() { return n_split_; } + int64_t n_split() const { return n_split_; } + int64_t& n_split() { return n_split_; } // Particle-specific factor for on-the-fly weight window adjustment double ww_factor() const { return ww_factor_; } double& ww_factor() { return ww_factor_; } + // Number of tracks in this particle history + int64_t& n_tracks() { return n_tracks_; } + // Number of progeny produced by this particle int64_t& n_progeny() { return n_progeny_; } diff --git a/include/openmc/settings.h b/include/openmc/settings.h index 0914a0958..3bba040f5 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -98,7 +98,8 @@ extern bool uniform_source_sampling; //!< sample sources uniformly? extern bool ufs_on; //!< uniform fission site method on? extern bool urr_ptables_on; //!< use unresolved resonance prob. tables? extern bool use_decay_photons; //!< use decay photons for D1S -extern "C" bool weight_windows_on; //!< are weight windows are enabled? +extern bool use_shared_secondary_bank; //!< Use shared bank for secondaries +extern "C" bool weight_windows_on; //!< are weight windows are enabled? extern bool weight_window_checkpoint_surface; //!< enable weight window check //!< upon surface crossing? extern bool weight_window_checkpoint_collision; //!< enable weight window check diff --git a/include/openmc/shared_array.h b/include/openmc/shared_array.h index 7e9ef28c5..b309ca3f1 100644 --- a/include/openmc/shared_array.h +++ b/include/openmc/shared_array.h @@ -4,6 +4,8 @@ //! \file shared_array.h //! \brief Shared array data structure +#include // for copy_n + #include "openmc/memory.h" namespace openmc { @@ -30,14 +32,12 @@ public: //! Default constructor. SharedArray() = default; - //! Construct a zero size container with space to hold capacity number of - //! elements. + //! Construct a container with `size` elements and capacity equal to `size`. // - //! \param capacity The number of elements for the container to allocate - //! space for - SharedArray(int64_t capacity) : capacity_(capacity) + //! \param size The number of elements to allocate and initialize + SharedArray(int64_t size) : size_(size), capacity_(size) { - data_ = make_unique(capacity); + data_ = make_unique(size); } //========================================================================== @@ -97,8 +97,26 @@ public: capacity_ = 0; } + //! Push back an element to the array, with capacity and reallocation behavior + //! as if this were a vector. This does not perform any thread safety checks. + //! If the size exceeds the capacity, then the capacity will double just as + //! with a vector. Data will be reallocated and moved to a new pointer and + //! copied in before the new item is appended. Old data will be freed. + void thread_unsafe_append(const T& value) + { + if (size_ == capacity_) { + int64_t new_capacity = capacity_ == 0 ? 8 : 2 * capacity_; + unique_ptr new_data = make_unique(new_capacity); + std::copy_n(data_.get(), size_, new_data.get()); + data_ = std::move(new_data); + capacity_ = new_capacity; + } + data_[size_++] = value; + } + //! Return the number of elements in the container int64_t size() { return size_; } + int64_t size() const { return size_; } //! Resize the container to contain a specified number of elements. This is //! useful in cases where the container is written to in a non-thread safe diff --git a/include/openmc/simulation.h b/include/openmc/simulation.h index 9a6cf1b21..454752cd2 100644 --- a/include/openmc/simulation.h +++ b/include/openmc/simulation.h @@ -49,6 +49,9 @@ extern const RegularMesh* ufs_mesh; extern vector k_generation; extern vector work_index; +extern int64_t + simulation_tracks_completed; //!< Number of tracks completed on this rank + } // namespace simulation //============================================================================== @@ -59,7 +62,7 @@ extern vector work_index; void allocate_banks(); //! Determine number of particles to transport per process -void calculate_work(); +void calculate_work(int64_t n_particles); //! Initialize nuclear data before a simulation void initialize_data(); @@ -70,8 +73,9 @@ void initialize_batch(); //! Initialize a fission generation void initialize_generation(); -//! Full initialization of a particle history -void initialize_history(Particle& p, int64_t index_source); +//! Full initialization of a particle track +void initialize_particle_track( + Particle& p, int64_t index_source, bool is_secondary); //! Finalize a batch //! @@ -92,16 +96,35 @@ void broadcast_results(); void free_memory_simulation(); -//! Simulate a single particle history (and all generated secondary particles, -//! if enabled), from birth to death +//! Compute unique particle ID from a 1-based source index +//! \param index_source 1-based source index within this rank's work +//! \return globally unique particle ID +int64_t compute_particle_id(int64_t index_source); + +//! Compute the transport RNG seed from a particle ID +//! \param particle_id the particle's globally unique ID +//! \return seed value passed to init_particle_seeds() +int64_t compute_transport_seed(int64_t particle_id); + +//! Simulate a single particle history from birth to death, inclusive of any +//! secondary particles. In shared secondary mode, only a single track is +//! transported and secondaries are deposited into a shared bank instead. void transport_history_based_single_particle(Particle& p); //! Simulate all particle histories using history-based parallelism void transport_history_based(); +//! Simulate all particles using history-based parallelism, with a shared +//! secondary bank +void transport_history_based_shared_secondary(); + //! Simulate all particle histories using event-based parallelism void transport_event_based(); +//! Simulate all particles using event-based parallelism, with a shared +//! secondary bank +void transport_event_based_shared_secondary(); + } // namespace openmc #endif // OPENMC_SIMULATION_H diff --git a/openmc/lib/core.py b/openmc/lib/core.py index 00876db99..0ee8c3ff0 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -31,7 +31,10 @@ class _SourceSite(Structure): ('particle', c_int32), ('parent_nuclide', c_int), ('parent_id', c_int64), - ('progeny_id', c_int64)] + ('progeny_id', c_int64), + ('wgt_born', c_double), + ('wgt_ww_born', c_double), + ('n_split', c_int64)] # Define input type for numpy arrays that will be passed into C++ functions # Must be an int or double array, with single dimension that is contiguous diff --git a/openmc/settings.py b/openmc/settings.py index 1090babda..8120eb073 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -67,6 +67,10 @@ class Settings: (ex: ["(n,fission)", 2, "(n,2n)"] ). (list of str or int) :deposited_E_threshold: Number to define the minimum deposited energy during per collision to trigger banking. (float) + create_delayed_neutrons : bool + Whether delayed neutrons are created in fission. + + .. versionadded:: 0.13.3 create_fission_neutrons : bool Indicate whether fission neutrons should be created or not. cutoff : dict @@ -256,8 +260,15 @@ class Settings: The type of calculation to perform (default is 'eigenvalue') seed : int Seed for the linear congruential pseudorandom number generator - stride : int - Number of random numbers allocated for each source particle history + shared_secondary_bank : bool + Whether to use a shared secondary particle bank. When enabled, + secondary particles are collected into a global bank, sorted for + reproducibility, and load-balanced across MPI ranks between + generations. If not specified, the shared secondary bank is + enabled automatically for fixed-source simulations with weight + windows active, and disabled otherwise. + + .. versionadded:: 0.15.4 source : Iterable of openmc.SourceBase Distribution of source sites in space, angle, and energy source_rejection_fraction : float @@ -277,6 +288,8 @@ class Settings: Options for writing state points. Acceptable keys are: :batches: list of batches at which to write statepoint files + stride : int + Number of random numbers allocated for each source particle history surf_source_read : dict Options for reading surface source points. Acceptable keys are: @@ -373,10 +386,6 @@ class Settings: .. versionadded:: 0.14.0 - create_delayed_neutrons : bool - Whether delayed neutrons are created in fission. - - .. versionadded:: 0.13.3 weight_windows_on : bool Whether weight windows are enabled @@ -482,6 +491,7 @@ class Settings: self._weight_window_generators = cv.CheckedList( WeightWindowGenerator, 'weight window generators') self._weight_windows_on = None + self._shared_secondary_bank = None self._weight_windows_file = None self._weight_window_checkpoints = {} self._max_history_splits = None @@ -1306,6 +1316,15 @@ class Settings: cv.check_type('weight windows on', value, bool) self._weight_windows_on = value + @property + def shared_secondary_bank(self) -> bool: + return self._shared_secondary_bank + + @shared_secondary_bank.setter + def shared_secondary_bank(self, value: bool): + cv.check_type('shared secondary bank', value, bool) + self._shared_secondary_bank = value + @property def weight_window_checkpoints(self) -> dict: return self._weight_window_checkpoints @@ -1924,6 +1943,11 @@ class Settings: elem = ET.SubElement(root, "weight_windows_on") elem.text = str(self._weight_windows_on).lower() + def _create_shared_secondary_bank_subelement(self, root): + if self._shared_secondary_bank is not None: + elem = ET.SubElement(root, "shared_secondary_bank") + elem.text = str(self._shared_secondary_bank).lower() + def _create_weight_window_generators_subelement(self, root, mesh_memo=None): if not self.weight_window_generators: return @@ -2430,6 +2454,11 @@ class Settings: if text is not None: self.weight_windows_on = text in ('true', '1') + def _shared_secondary_bank_from_xml_element(self, root): + text = get_text(root, 'shared_secondary_bank') + if text is not None: + self.shared_secondary_bank = text in ('true', '1') + def _weight_windows_file_from_xml_element(self, root): text = get_text(root, 'weight_windows_file') if text is not None: @@ -2597,6 +2626,7 @@ class Settings: self._create_write_initial_source_subelement(element) self._create_weight_windows_subelement(element, mesh_memo) self._create_weight_windows_on_subelement(element) + self._create_shared_secondary_bank_subelement(element) self._create_weight_window_generators_subelement(element, mesh_memo) self._create_weight_windows_file_element(element) self._create_weight_window_checkpoints_subelement(element) @@ -2714,6 +2744,7 @@ class Settings: settings._write_initial_source_from_xml_element(elem) settings._weight_windows_from_xml_element(elem, meshes) settings._weight_windows_on_from_xml_element(elem) + settings._shared_secondary_bank_from_xml_element(elem) settings._weight_windows_file_from_xml_element(elem) settings._weight_window_generators_from_xml_element(elem, meshes) settings._weight_window_checkpoints_from_xml_element(elem) diff --git a/src/bank.cpp b/src/bank.cpp index 5afdc2eca..5b12b48fd 100644 --- a/src/bank.cpp +++ b/src/bank.cpp @@ -7,6 +7,7 @@ #include "openmc/vector.h" #include +#include #include namespace openmc { @@ -43,6 +44,13 @@ vector> ifp_fission_lifetime_bank; // used to efficiently sort the fission bank after each iteration. vector progeny_per_particle; +// When shared secondary bank mode is enabled, secondaries produced during +// transport are collected in the write bank. When a secondary generation is +// complete, write is moved to read for transport, and a new empty write bank +// is created. This repeats until no secondaries remain. +SharedArray shared_secondary_bank_read; +SharedArray shared_secondary_bank_write; + } // namespace simulation //============================================================================== @@ -60,6 +68,8 @@ void free_memory_bank() simulation::ifp_source_lifetime_bank.clear(); simulation::ifp_fission_delayed_group_bank.clear(); simulation::ifp_fission_lifetime_bank.clear(); + simulation::shared_secondary_bank_read.clear(); + simulation::shared_secondary_bank_write.clear(); } void init_fission_bank(int64_t max) @@ -68,13 +78,13 @@ void init_fission_bank(int64_t max) simulation::progeny_per_particle.resize(simulation::work_per_rank); } -// Performs an O(n) sort on the fission bank, by leveraging +// Performs an O(n) sort on a fission or secondary bank, by leveraging // the parent_id and progeny_id fields of banked particles. See the following // paper for more details: // "Reproducibility and Monte Carlo Eigenvalue Calculations," F.B. Brown and // T.M. Sutton, 1992 ANS Annual Meeting, Transactions of the American Nuclear // Society, Volume 65, Page 235. -void sort_fission_bank() +void sort_bank(SharedArray& bank, bool is_fission_bank) { // Ensure we don't read off the end of the array if we ran with 0 particles if (simulation::progeny_per_particle.size() == 0) { @@ -96,44 +106,200 @@ void sort_fission_bank() vector> sorted_ifp_lifetime_bank; // If there is not enough space, allocate a temporary vector and point to it - if (simulation::fission_bank.size() > - simulation::fission_bank.capacity() / 2) { - sorted_bank_holder.resize(simulation::fission_bank.size()); + if (bank.size() > bank.capacity() / 2) { + sorted_bank_holder.resize(bank.size()); sorted_bank = sorted_bank_holder.data(); } else { // otherwise, point sorted_bank to unused portion of the fission bank - sorted_bank = &simulation::fission_bank[simulation::fission_bank.size()]; + sorted_bank = bank.data() + bank.size(); } - if (settings::ifp_on) { + if (settings::ifp_on && is_fission_bank) { allocate_temporary_vector_ifp( sorted_ifp_delayed_group_bank, sorted_ifp_lifetime_bank); } - // Use parent and progeny indices to sort fission bank - for (int64_t i = 0; i < simulation::fission_bank.size(); i++) { - const auto& site = simulation::fission_bank[i]; - int64_t offset = site.parent_id - 1 - simulation::work_index[mpi::rank]; - int64_t idx = simulation::progeny_per_particle[offset] + site.progeny_id; - if (idx >= simulation::fission_bank.size()) { + // Use parent and progeny indices to sort bank + for (int64_t i = 0; i < bank.size(); i++) { + const auto& site = bank[i]; + if (site.parent_id < 0 || + site.parent_id >= + static_cast(simulation::progeny_per_particle.size())) { + fatal_error(fmt::format("Invalid parent_id {} for banked site (expected " + "range [0, {})).", + site.parent_id, simulation::progeny_per_particle.size())); + } + int64_t idx = + simulation::progeny_per_particle[site.parent_id] + site.progeny_id; + if (idx < 0 || idx >= bank.size()) { fatal_error("Mismatch detected between sum of all particle progeny and " - "shared fission bank size."); + "bank size during sorting."); } sorted_bank[idx] = site; - if (settings::ifp_on) { + if (settings::ifp_on && is_fission_bank) { copy_ifp_data_from_fission_banks( i, sorted_ifp_delayed_group_bank[idx], sorted_ifp_lifetime_bank[idx]); } } // Copy sorted bank into the fission bank - std::copy(sorted_bank, sorted_bank + simulation::fission_bank.size(), - simulation::fission_bank.data()); - if (settings::ifp_on) { + std::copy(sorted_bank, sorted_bank + bank.size(), bank.data()); + if (settings::ifp_on && is_fission_bank) { copy_ifp_data_to_fission_banks( sorted_ifp_delayed_group_bank.data(), sorted_ifp_lifetime_bank.data()); } } +// This function redistributes SourceSite particles across MPI ranks to +// achieve load balancing while preserving the global ordering of particles. +// +// GUARANTEES: +// ----------- +// 1. Global Order Preservation: After redistribution, each rank holds a +// contiguous slice of the original global ordering. For example, if the +// input across 3 ranks was: +// - Rank 0: IDs 0-4 +// - Rank 1: IDs 5-6 +// - Rank 2: IDs 7-200 +// Then after redistribution (assuming ~67 particles per rank): +// - Rank 0: IDs 0-66 (contiguous) +// - Rank 1: IDs 67-133 (contiguous) +// - Rank 2: IDs 134-200 (contiguous) +// The global ordering is always preserved - no rank will ever hold +// non-contiguous ID ranges like "0-4 and 100-200". +// +// 2. Even Load Balancing: Particles are distributed as evenly as possible. +// If total % n_procs != 0, the first 'remainder' ranks each get one extra +// particle (i.e., floor division with remainder distributed to lower +// ranks). This follows the same logic as calculate_work(). +// +// HOW IT WORKS: +// ------------- +// The algorithm uses overlap-based redistribution: +// 1. Each rank's current data occupies a range [cumulative_before[rank], +// cumulative_before[rank+1]) in the global index space. +// 2. Each rank's target data should occupy [cumulative_target[rank], +// cumulative_target[rank+1]) in the same global index space. +// 3. For each pair of (source_rank, dest_rank), we calculate the overlap +// between what source_rank currently has and what dest_rank needs. +// 4. MPI_Alltoallv transfers exactly these overlapping regions, with +// displacements ensuring data lands at the correct position in the +// receiving buffer. +// +// EDGE CASES HANDLED: +// ------------------- +// - Single rank (n_procs == 1): Returns immediately with local size, no MPI. +// - Empty total (all ranks have 0 particles): Returns 0 immediately. +// - Imbalanced input (e.g., one rank has all particles): Works correctly; +// that rank will send portions to all other ranks based on target ranges. +// - Non-divisible totals: First 'remainder' ranks get one extra particle. +int64_t synchronize_global_secondary_bank( + SharedArray& shared_secondary_bank) +{ + // Get current size of local bank + int64_t local_size = shared_secondary_bank.size(); + + if (mpi::n_procs == 1) { + return local_size; + } + +#ifdef OPENMC_MPI + // Gather all sizes to all ranks + vector all_sizes(mpi::n_procs); + MPI_Allgather(&local_size, 1, MPI_INT64_T, all_sizes.data(), 1, MPI_INT64_T, + mpi::intracomm); + + // Calculate total and check for empty case + int64_t total = 0; + for (int64_t size : all_sizes) { + total += size; + } + + // If we don't have any items to distribute, return + if (total == 0) { + return total; + } + + int64_t base_count = total / mpi::n_procs; + int64_t remainder = total % mpi::n_procs; + + // Calculate target size for each rank + // First 'remainder' ranks get base_count + 1, rest get base_count + vector target_sizes(mpi::n_procs); + for (int i = 0; i < mpi::n_procs; ++i) { + target_sizes[i] = base_count + (i < remainder ? 1 : 0); + } + + // Calculate send and receive counts in terms of SourceSite objects + // (not bytes) + vector send_counts(mpi::n_procs, 0); + vector recv_counts(mpi::n_procs, 0); + vector send_displs(mpi::n_procs, 0); + vector recv_displs(mpi::n_procs, 0); + + // Calculate cumulative positions (starting index for each rank in the + // global array) + vector cumulative_before(mpi::n_procs + 1, 0); + vector cumulative_target(mpi::n_procs + 1, 0); + for (int i = 0; i < mpi::n_procs; ++i) { + cumulative_before[i + 1] = cumulative_before[i] + all_sizes[i]; + cumulative_target[i + 1] = cumulative_target[i] + target_sizes[i]; + } + + // Determine send and receive amounts for each rank + int64_t my_start = cumulative_before[mpi::rank]; + int64_t my_end = cumulative_before[mpi::rank + 1]; + int64_t my_target_start = cumulative_target[mpi::rank]; + int64_t my_target_end = cumulative_target[mpi::rank + 1]; + + for (int r = 0; r < mpi::n_procs; ++r) { + // Send: overlap between my current range and rank r's target range + int64_t send_overlap_start = std::max(my_start, cumulative_target[r]); + int64_t send_overlap_end = std::min(my_end, cumulative_target[r + 1]); + if (send_overlap_start < send_overlap_end) { + int64_t count = send_overlap_end - send_overlap_start; + int64_t displ = send_overlap_start - my_start; + if (count > std::numeric_limits::max() || + displ > std::numeric_limits::max()) { + fatal_error("Secondary bank size exceeds MPI_Alltoallv int limit."); + } + send_counts[r] = static_cast(count); + send_displs[r] = static_cast(displ); + } + + // Recv: overlap between rank r's current range and my target range + int64_t recv_overlap_start = + std::max(cumulative_before[r], my_target_start); + int64_t recv_overlap_end = + std::min(cumulative_before[r + 1], my_target_end); + if (recv_overlap_start < recv_overlap_end) { + int64_t count = recv_overlap_end - recv_overlap_start; + int64_t displ = recv_overlap_start - my_target_start; + if (count > std::numeric_limits::max() || + displ > std::numeric_limits::max()) { + fatal_error("Secondary bank size exceeds MPI_Alltoallv int limit."); + } + recv_counts[r] = static_cast(count); + recv_displs[r] = static_cast(displ); + } + } + + // Prepare receive buffer with target size + SharedArray new_bank(target_sizes[mpi::rank]); + + // Perform all-to-all redistribution using the custom MPI type + MPI_Alltoallv(shared_secondary_bank.data(), send_counts.data(), + send_displs.data(), mpi::source_site, new_bank.data(), recv_counts.data(), + recv_displs.data(), mpi::source_site, mpi::intracomm); + + // Replace old bank with redistributed data + shared_secondary_bank = std::move(new_bank); + + return total; +#else + return local_size; +#endif +} + //============================================================================== // C API //============================================================================== diff --git a/src/event.cpp b/src/event.cpp index f33e132d0..2d436bb9d 100644 --- a/src/event.cpp +++ b/src/event.cpp @@ -1,6 +1,9 @@ #include "openmc/event.h" +#include "openmc/bank.h" +#include "openmc/error.h" #include "openmc/material.h" +#include "openmc/settings.h" #include "openmc/simulation.h" #include "openmc/timer.h" @@ -64,7 +67,8 @@ void process_init_events(int64_t n_particles, int64_t source_offset) simulation::time_event_init.start(); #pragma omp parallel for schedule(runtime) for (int64_t i = 0; i < n_particles; i++) { - initialize_history(simulation::particles[i], source_offset + i + 1); + initialize_particle_track( + simulation::particles[i], source_offset + i + 1, false); dispatch_xs_event(i); } simulation::time_event_init.stop(); @@ -136,7 +140,7 @@ void process_surface_crossing_events() int64_t buffer_idx = simulation::surface_crossing_queue[i].idx; Particle& p = simulation::particles[buffer_idx]; p.event_cross_surface(); - p.event_revive_from_secondary(); + p.event_check_limit_and_revive(); if (p.alive()) dispatch_xs_event(buffer_idx); } @@ -155,7 +159,7 @@ void process_collision_events() int64_t buffer_idx = simulation::collision_queue[i].idx; Particle& p = simulation::particles[buffer_idx]; p.event_collide(); - p.event_revive_from_secondary(); + p.event_check_limit_and_revive(); if (p.alive()) dispatch_xs_event(buffer_idx); } @@ -176,4 +180,45 @@ void process_death_events(int64_t n_particles) simulation::time_event_death.stop(); } +void process_transport_events() +{ + while (true) { + int64_t max = std::max({simulation::calculate_fuel_xs_queue.size(), + simulation::calculate_nonfuel_xs_queue.size(), + simulation::advance_particle_queue.size(), + simulation::surface_crossing_queue.size(), + simulation::collision_queue.size()}); + + if (max == 0) { + break; + } else if (max == simulation::calculate_fuel_xs_queue.size()) { + process_calculate_xs_events(simulation::calculate_fuel_xs_queue); + } else if (max == simulation::calculate_nonfuel_xs_queue.size()) { + process_calculate_xs_events(simulation::calculate_nonfuel_xs_queue); + } else if (max == simulation::advance_particle_queue.size()) { + process_advance_particle_events(); + } else if (max == simulation::surface_crossing_queue.size()) { + process_surface_crossing_events(); + } else if (max == simulation::collision_queue.size()) { + process_collision_events(); + } + } +} + +void process_init_secondary_events(int64_t n_particles, int64_t offset, + const SharedArray& shared_secondary_bank) +{ + simulation::time_event_init.start(); +#pragma omp parallel for schedule(runtime) + for (int64_t i = 0; i < n_particles; i++) { + initialize_particle_track(simulation::particles[i], offset + i + 1, true); + const SourceSite& site = shared_secondary_bank[offset + i]; + simulation::particles[i].event_revive_from_secondary(site); + if (simulation::particles[i].alive()) { + dispatch_xs_event(i); + } + } + simulation::time_event_init.stop(); +} + } // namespace openmc diff --git a/src/finalize.cpp b/src/finalize.cpp index 59711dcc3..fd891d9dd 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -149,6 +149,8 @@ int openmc_finalize() settings::uniform_source_sampling = false; settings::ufs_on = false; settings::urr_ptables_on = true; + settings::use_decay_photons = false; + settings::use_shared_secondary_bank = false; settings::verbosity = -1; settings::weight_cutoff = 0.25; settings::weight_survive = 1.0; @@ -219,6 +221,7 @@ int openmc_reset() settings::cmfd_run = false; simulation::n_lost_particles = 0; + simulation::simulation_tracks_completed = 0; return 0; } diff --git a/src/ifp.cpp b/src/ifp.cpp index a5157440d..f0f98b8ef 100644 --- a/src/ifp.cpp +++ b/src/ifp.cpp @@ -32,13 +32,13 @@ void ifp(const Particle& p, int64_t idx) { if (is_beta_effective_or_both()) { const auto& delayed_groups = - simulation::ifp_source_delayed_group_bank[p.current_work() - 1]; + simulation::ifp_source_delayed_group_bank[p.current_work()]; simulation::ifp_fission_delayed_group_bank[idx] = _ifp(p.delayed_group(), delayed_groups); } if (is_generation_time_or_both()) { const auto& lifetimes = - simulation::ifp_source_lifetime_bank[p.current_work() - 1]; + simulation::ifp_source_lifetime_bank[p.current_work()]; simulation::ifp_fission_lifetime_bank[idx] = _ifp(p.lifetime(), lifetimes); } } diff --git a/src/initialize.cpp b/src/initialize.cpp index c04a2fcbd..78b414f78 100644 --- a/src/initialize.cpp +++ b/src/initialize.cpp @@ -161,7 +161,7 @@ void initialize_mpi(MPI_Comm intracomm) // Create bank datatype SourceSite b; - MPI_Aint disp[11]; + MPI_Aint disp[14]; MPI_Get_address(&b.r, &disp[0]); MPI_Get_address(&b.u, &disp[1]); MPI_Get_address(&b.E, &disp[2]); @@ -173,14 +173,35 @@ void initialize_mpi(MPI_Comm intracomm) MPI_Get_address(&b.parent_nuclide, &disp[8]); MPI_Get_address(&b.parent_id, &disp[9]); MPI_Get_address(&b.progeny_id, &disp[10]); - for (int i = 10; i >= 0; --i) { + MPI_Get_address(&b.wgt_born, &disp[11]); + MPI_Get_address(&b.wgt_ww_born, &disp[12]); + MPI_Get_address(&b.n_split, &disp[13]); + for (int i = 13; i >= 0; --i) { disp[i] -= disp[0]; } - int blocks[] {3, 3, 1, 1, 1, 1, 1, 1, 1, 1, 1}; - MPI_Datatype types[] {MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, - MPI_DOUBLE, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_LONG, MPI_LONG}; - MPI_Type_create_struct(11, blocks, disp, types, &mpi::source_site); + // Block counts for each field + int blocks[] = {3, 3, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1}; + + // Types for each field + MPI_Datatype types[] = { + MPI_DOUBLE, // r (3 doubles) + MPI_DOUBLE, // u (3 doubles) + MPI_DOUBLE, // E + MPI_DOUBLE, // time + MPI_DOUBLE, // wgt + MPI_INT, // delayed_group + MPI_INT, // surf_id + MPI_INT, // particle (enum) + MPI_INT, // parent_nuclide + MPI_INT64_T, // parent_id + MPI_INT64_T, // progeny_id + MPI_DOUBLE, // wgt_born + MPI_DOUBLE, // wgt_ww_born + MPI_INT64_T // n_split + }; + + MPI_Type_create_struct(14, blocks, disp, types, &mpi::source_site); MPI_Type_commit(&mpi::source_site); CollisionTrackSite bc; @@ -366,6 +387,28 @@ int parse_command_line(int argc, char* argv[]) return 0; } +// TODO: Pulse-height tallies require per-history scoring across the full +// particle tree (parent + all descendants). The shared secondary bank +// transports each secondary as an independent Particle, breaking this +// assumption. A proper fix would defer pulse-height scoring: save +// (root_source_id, cell, pht_storage) per particle, then aggregate by +// root_source_id after all secondary generations complete before scoring +// into the histogram. For now, disable shared secondary when pulse-height +// tallies are present. +static void check_pulse_height_compatibility() +{ + if (settings::use_shared_secondary_bank) { + for (const auto& t : model::tallies) { + if (t->type_ == TallyType::PULSE_HEIGHT) { + settings::use_shared_secondary_bank = false; + warning("Pulse-height tallies are not yet compatible with the shared " + "secondary bank. Disabling shared secondary bank."); + break; + } + } + } +} + bool read_model_xml() { std::string model_filename = settings::path_input; @@ -460,6 +503,8 @@ bool read_model_xml() if (check_for_node(root, "tallies")) read_tallies_xml(root.child("tallies")); + check_pulse_height_compatibility(); + // Initialize distribcell_filters prepare_distribcell(); @@ -505,6 +550,8 @@ void read_separate_xml_files() read_tallies_xml(); + check_pulse_height_compatibility(); + // Initialize distribcell_filters prepare_distribcell(); diff --git a/src/output.cpp b/src/output.cpp index f8c0f2a97..725e8d069 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -501,6 +501,14 @@ void print_runtime() show_rate("Calculation Rate (inactive)", speed_inactive); } show_rate("Calculation Rate (active)", speed_active); + + // Display track rate when weight windows are enabled + if (settings::weight_windows_on) { + double speed_tracks = + simulation::simulation_tracks_completed / time_active.elapsed(); + fmt::print( + " {:<33} = {:.6} tracks/second\n", "Track Rate (active)", speed_tracks); + } } //============================================================================== diff --git a/src/particle.cpp b/src/particle.cpp index 46df63cd1..779ae18da 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -94,7 +94,7 @@ bool Particle::create_secondary( // Increment number of secondaries created (for ParticleProductionFilter) n_secondaries()++; - auto& bank = secondary_bank().emplace_back(); + SourceSite bank; bank.particle = type; bank.wgt = wgt; bank.r = r(); @@ -102,12 +102,21 @@ bool Particle::create_secondary( bank.E = settings::run_CE ? E : g(); bank.time = time(); bank_second_E() += bank.E; + bank.parent_id = current_work(); + if (settings::use_shared_secondary_bank) { + bank.progeny_id = n_progeny()++; + } + bank.wgt_born = wgt_born(); + bank.wgt_ww_born = wgt_ww_born(); + bank.n_split = n_split(); + + local_secondary_bank().emplace_back(bank); return true; } void Particle::split(double wgt) { - auto& bank = secondary_bank().emplace_back(); + SourceSite bank; bank.particle = type(); bank.wgt = wgt; bank.r = r(); @@ -122,6 +131,16 @@ void Particle::split(double wgt) int surf_id = model::surfaces[surface_index()]->id_; bank.surf_id = (surface() > 0) ? surf_id : -surf_id; } + + bank.wgt_born = wgt_born(); + bank.wgt_ww_born = wgt_ww_born(); + bank.n_split = n_split(); + bank.parent_id = current_work(); + if (settings::use_shared_secondary_bank) { + bank.progeny_id = n_progeny()++; + } + + local_secondary_bank().emplace_back(bank); } void Particle::from_source(const SourceSite* src) @@ -168,6 +187,10 @@ void Particle::from_source(const SourceSite* src) int index_plus_one = model::surface_map[std::abs(src->surf_id)] + 1; surface() = (src->surf_id > 0) ? index_plus_one : -index_plus_one; } + + wgt_born() = src->wgt_born; + wgt_ww_born() = src->wgt_ww_born; + n_split() = src->n_split; } void Particle::event_calculate_xs() @@ -449,61 +472,72 @@ void Particle::event_collide() #endif } -void Particle::event_revive_from_secondary() +void Particle::event_revive_from_secondary(const SourceSite& site) +{ + // Write final position for the previous track (skip if this is a freshly + // constructed particle with no prior track, e.g., Phase 2 of shared + // secondary transport) + if (write_track() && n_event() > 0) { + write_particle_track(*this); + } + + from_source(&site); + + n_event() = 0; + if (!settings::use_shared_secondary_bank) { + n_tracks()++; + } + bank_second_E() = 0.0; + + // Subtract secondary particle energy from interim pulse-height results. + // In shared secondary mode, this subtraction was already done on the parent + // particle during create_secondary(), so skip it here. + if (!settings::use_shared_secondary_bank && + !model::active_pulse_height_tallies.empty() && this->type().is_photon()) { + // Since the birth cell of the particle has not been set we + // have to determine it before the energy of the secondary particle can be + // removed from the pulse-height of this cell. + if (lowest_coord().cell() == C_NONE) { + bool verbose = settings::verbosity >= 10 || trace(); + if (!exhaustive_find_cell(*this, verbose)) { + mark_as_lost("Could not find the cell containing particle " + + std::to_string(id())); + return; + } + // Set birth cell attribute + if (cell_born() == C_NONE) + cell_born() = lowest_coord().cell(); + + // Initialize last cells from current cell + for (int j = 0; j < n_coord(); ++j) { + cell_last(j) = coord(j).cell(); + } + n_coord_last() = n_coord(); + } + pht_secondary_particles(); + } + + // Enter new particle in particle track file + if (write_track()) + add_particle_track(*this); +} + +void Particle::event_check_limit_and_revive() { // If particle has too many events, display warning and kill it - ++n_event(); + n_event()++; if (n_event() == settings::max_particle_events) { warning("Particle " + std::to_string(id()) + " underwent maximum number of events."); wgt() = 0.0; } - // Check for secondary particles if this particle is dead - if (!alive()) { - // Write final position for this particle - if (write_track()) { - write_particle_track(*this); - } - - // If no secondary particles, break out of event loop - if (secondary_bank().empty()) - return; - - from_source(&secondary_bank().back()); - secondary_bank().pop_back(); - n_event() = 0; - bank_second_E() = 0.0; - - // Subtract secondary particle energy from interim pulse-height results - if (!model::active_pulse_height_tallies.empty() && - this->type().is_photon()) { - // Since the birth cell of the particle has not been set we - // have to determine it before the energy of the secondary particle can be - // removed from the pulse-height of this cell. - if (lowest_coord().cell() == C_NONE) { - bool verbose = settings::verbosity >= 10 || trace(); - if (!exhaustive_find_cell(*this, verbose)) { - mark_as_lost("Could not find the cell containing particle " + - std::to_string(id())); - return; - } - // Set birth cell attribute - if (cell_born() == C_NONE) - cell_born() = lowest_coord().cell(); - - // Initialize last cells from current cell - for (int j = 0; j < n_coord(); ++j) { - cell_last(j) = coord(j).cell(); - } - n_coord_last() = n_coord(); - } - pht_secondary_particles(); - } - - // Enter new particle in particle track file - if (write_track()) - add_particle_track(*this); + // In non-shared-secondary mode, revive from local secondary bank + if (!alive() && !settings::use_shared_secondary_bank && + !local_secondary_bank().empty()) { + SourceSite& site = local_secondary_bank().back(); + event_revive_from_secondary(site); + local_secondary_bank().pop_back(); } } @@ -515,6 +549,7 @@ void Particle::event_death() // Finish particle track output. if (write_track()) { + write_particle_track(*this); finalize_particle_track(*this); } @@ -538,11 +573,17 @@ void Particle::event_death() score_pulse_height_tally(*this, model::active_pulse_height_tallies); } + // Accumulate track count for this particle history + if (!settings::use_shared_secondary_bank) { +#pragma omp atomic + simulation::simulation_tracks_completed += n_tracks(); + } + // Record the number of progeny created by this particle. // This data will be used to efficiently sort the fission bank. - if (settings::run_mode == RunMode::EIGENVALUE) { - int64_t offset = id() - 1 - simulation::work_index[mpi::rank]; - simulation::progeny_per_particle[offset] = n_progeny(); + if (settings::run_mode == RunMode::EIGENVALUE || + settings::use_shared_secondary_bank) { + simulation::progeny_per_particle[current_work()] = n_progeny(); } } @@ -863,28 +904,27 @@ void Particle::write_restart() const write_dataset(file_id, "id", id()); write_dataset(file_id, "type", type().pdg_number()); + // Get source site data for the particle that got lost int64_t i = current_work(); + SourceSite site; if (settings::run_mode == RunMode::EIGENVALUE) { - // take source data from primary bank for eigenvalue simulation - write_dataset(file_id, "weight", simulation::source_bank[i - 1].wgt); - write_dataset(file_id, "energy", simulation::source_bank[i - 1].E); - write_dataset(file_id, "xyz", simulation::source_bank[i - 1].r); - write_dataset(file_id, "uvw", simulation::source_bank[i - 1].u); - write_dataset(file_id, "time", simulation::source_bank[i - 1].time); + site = simulation::source_bank[i]; + } else if (settings::run_mode == RunMode::FIXED_SOURCE && + settings::use_shared_secondary_bank && + i < simulation::shared_secondary_bank_read.size()) { + site = simulation::shared_secondary_bank_read[i]; } else if (settings::run_mode == RunMode::FIXED_SOURCE) { - // re-sample using rng random number seed used to generate source particle - int64_t id = (simulation::total_gen + overall_generation() - 1) * - settings::n_particles + - simulation::work_index[mpi::rank] + i; + // Re-sample using the same seed used to generate the source particle. + // current_work() is 0-indexed, compute_particle_id expects 1-indexed. + int64_t id = compute_transport_seed(compute_particle_id(i + 1)); uint64_t seed = init_seed(id, STREAM_SOURCE); - // re-sample source site - auto site = sample_external_source(&seed); - write_dataset(file_id, "weight", site.wgt); - write_dataset(file_id, "energy", site.E); - write_dataset(file_id, "xyz", site.r); - write_dataset(file_id, "uvw", site.u); - write_dataset(file_id, "time", site.time); + site = sample_external_source(&seed); } + write_dataset(file_id, "weight", site.wgt); + write_dataset(file_id, "energy", site.E); + write_dataset(file_id, "xyz", site.r); + write_dataset(file_id, "uvw", site.u); + write_dataset(file_id, "time", site.time); // Close file file_close(file_id); diff --git a/src/particle_restart.cpp b/src/particle_restart.cpp index f02fcb94b..c226d51ec 100644 --- a/src/particle_restart.cpp +++ b/src/particle_restart.cpp @@ -1,6 +1,7 @@ #include "openmc/particle_restart.h" #include "openmc/array.h" +#include "openmc/bank.h" #include "openmc/constants.h" #include "openmc/hdf5_interface.h" #include "openmc/mgxs_interface.h" @@ -106,20 +107,16 @@ void run_particle_restart() // Set all tallies to 0 for now (just tracking errors) model::tallies.clear(); - // Compute random number seed - int64_t particle_seed; - switch (previous_run_mode) { - case RunMode::EIGENVALUE: - case RunMode::FIXED_SOURCE: - particle_seed = (simulation::total_gen + overall_generation() - 1) * - settings::n_particles + - p.id(); - break; - default: - throw std::runtime_error { - "Unexpected run mode: " + - std::to_string(static_cast(previous_run_mode))}; + // Allocate progeny_per_particle if needed for shared secondary mode + // (event_death() writes to this array). Set current_work to 0 since we + // only have one particle being restarted. + if (settings::use_shared_secondary_bank) { + p.current_work() = 0; + simulation::progeny_per_particle.resize(1, 0); } + + // Compute random number seed + int64_t particle_seed = compute_transport_seed(p.id()); init_particle_seeds(particle_seed, p.seeds()); // Force calculation of cross-sections by setting last energy to zero diff --git a/src/physics.cpp b/src/physics.cpp index 106bd1aa2..892b39479 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -44,7 +44,7 @@ void collision(Particle& p) { // Add to collision counter for particle ++(p.n_collision()); - p.secondary_bank_index() = p.secondary_bank().size(); + p.secondary_bank_index() = p.local_secondary_bank().size(); // Sample reaction for the material the particle is in switch (p.type().pdg_number()) { @@ -127,7 +127,8 @@ void sample_neutron_reaction(Particle& p) // Make sure particle population doesn't grow out of control for // subcritical multiplication problems. - if (p.secondary_bank().size() >= settings::max_secondaries) { + if (p.local_secondary_bank().size() >= settings::max_secondaries && + !settings::use_shared_secondary_bank) { fatal_error( "The secondary particle bank appears to be growing without " "bound. You are likely running a subcritical multiplication problem " @@ -228,7 +229,7 @@ void create_fission_sites(Particle& p, int i_nuclide, const Reaction& rx) } // Set parent and progeny IDs - site.parent_id = p.id(); + site.parent_id = p.current_work(); site.progeny_id = p.n_progeny()++; // Store fission site in bank @@ -253,7 +254,10 @@ void create_fission_sites(Particle& p, int i_nuclide, const Reaction& rx) ifp(p, idx); } } else { - p.secondary_bank().push_back(site); + site.wgt_born = p.wgt_born(); + site.wgt_ww_born = p.wgt_ww_born(); + site.n_split = p.n_split(); + p.local_secondary_bank().push_back(site); p.n_secondaries()++; } @@ -1225,7 +1229,7 @@ void sample_secondary_photons(Particle& p, int i_nuclide) // Tag secondary particle with parent nuclide if (created_photon && settings::use_decay_photons) { - p.secondary_bank().back().parent_nuclide = + p.local_secondary_bank().back().parent_nuclide = rx->products_[i_product].parent_nuclide_; } } diff --git a/src/physics_mg.cpp b/src/physics_mg.cpp index 6991c7365..212ba765c 100644 --- a/src/physics_mg.cpp +++ b/src/physics_mg.cpp @@ -27,7 +27,7 @@ void collision_mg(Particle& p) { // Add to the collision counter for the particle p.n_collision()++; - p.secondary_bank_index() = p.secondary_bank().size(); + p.secondary_bank_index() = p.local_secondary_bank().size(); // Sample the reaction type sample_reaction(p); @@ -179,7 +179,7 @@ void create_fission_sites(Particle& p) } // Set parent and progeny ID - site.parent_id = p.id(); + site.parent_id = p.current_work(); site.progeny_id = p.n_progeny()++; // Store fission site in bank @@ -200,7 +200,10 @@ void create_fission_sites(Particle& p) break; } } else { - p.secondary_bank().push_back(site); + site.wgt_born = p.wgt_born(); + site.wgt_ww_born = p.wgt_ww_born(); + site.n_split = p.n_split(); + p.local_secondary_bank().push_back(site); p.n_secondaries()++; } diff --git a/src/settings.cpp b/src/settings.cpp index bb6991da9..8ae252ae1 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -83,6 +83,7 @@ bool uniform_source_sampling {false}; bool ufs_on {false}; bool urr_ptables_on {true}; bool use_decay_photons {false}; +bool use_shared_secondary_bank {false}; bool weight_windows_on {false}; bool weight_window_checkpoint_surface {false}; bool weight_window_checkpoint_collision {true}; @@ -1320,6 +1321,27 @@ void read_settings_xml(pugi::xml_node root) settings::use_decay_photons = get_node_value_bool(root, "use_decay_photons"); } + + // If weight windows are on, also enable shared secondary bank (unless + // explicitly disabled by user). + if (check_for_node(root, "shared_secondary_bank")) { + bool val = get_node_value_bool(root, "shared_secondary_bank"); + if (val && run_mode == RunMode::EIGENVALUE) { + warning( + "Shared secondary bank is not supported in eigenvalue calculations. " + "Setting will be ignored."); + } else { + settings::use_shared_secondary_bank = val; + } + } else if (settings::weight_windows_on) { + if (run_mode == RunMode::EIGENVALUE) { + warning( + "Shared secondary bank is not supported in eigenvalue calculations. " + "Particle local secondary banks will be used instead."); + } else if (run_mode == RunMode::FIXED_SOURCE) { + settings::use_shared_secondary_bank = true; + } + } } void free_memory_settings() diff --git a/src/simulation.cpp b/src/simulation.cpp index 4fad196a6..89aa9ca0e 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -86,7 +86,7 @@ int openmc_simulation_init() } // Determine how much work each process should do - calculate_work(); + calculate_work(settings::n_particles); // Allocate source, fission and surface source banks. allocate_banks(); @@ -214,6 +214,20 @@ int openmc_simulation_finalize() // Stop timers and show timing statistics simulation::time_finalize.stop(); simulation::time_total.stop(); + +#ifdef OPENMC_MPI + // Reduce track count across ranks for correct reporting. In shared secondary + // bank mode, all ranks already have the global count; in non-shared mode, + // each rank only has its own count. + if (settings::weight_windows_on && !settings::use_shared_secondary_bank) { + int64_t total_tracks; + MPI_Reduce(&simulation::simulation_tracks_completed, &total_tracks, 1, + MPI_INT64_T, MPI_SUM, 0, mpi::intracomm); + if (mpi::master) + simulation::simulation_tracks_completed = total_tracks; + } +#endif + if (mpi::master) { if (settings::solver_type != SolverType::RANDOM_RAY) { if (settings::verbosity >= 6) @@ -254,9 +268,17 @@ int openmc_next_batch(int* status) // Transport loop if (settings::event_based) { - transport_event_based(); + if (settings::use_shared_secondary_bank) { + transport_event_based_shared_secondary(); + } else { + transport_event_based(); + } } else { - transport_history_based(); + if (settings::use_shared_secondary_bank) { + transport_history_based_shared_secondary(); + } else { + transport_history_based(); + } } // Accumulate time for transport @@ -324,6 +346,8 @@ const RegularMesh* ufs_mesh {nullptr}; vector k_generation; vector work_index; +int64_t simulation_tracks_completed {0}; + } // namespace simulation //============================================================================== @@ -547,7 +571,7 @@ void finalize_generation() // If using shared memory, stable sort the fission bank (by parent IDs) // so as to allow for reproducibility regardless of which order particles // are run in. - sort_fission_bank(); + sort_bank(simulation::fission_bank, true); // Distribute fission bank across processors evenly synchronize_bank(); @@ -571,26 +595,35 @@ void finalize_generation() } } -void initialize_history(Particle& p, int64_t index_source) +void sample_source_particle(Particle& p, int64_t index_source) { - // set defaults + // Sample a particle from the source bank if (settings::run_mode == RunMode::EIGENVALUE) { - // set defaults for eigenvalue simulations from primary bank p.from_source(&simulation::source_bank[index_source - 1]); } else if (settings::run_mode == RunMode::FIXED_SOURCE) { // initialize random number seed - int64_t id = (simulation::total_gen + overall_generation() - 1) * - settings::n_particles + - simulation::work_index[mpi::rank] + index_source; + int64_t id = compute_transport_seed(compute_particle_id(index_source)); uint64_t seed = init_seed(id, STREAM_SOURCE); // sample from external source distribution or custom library then set auto site = sample_external_source(&seed); p.from_source(&site); } - p.current_work() = index_source; +} + +void initialize_particle_track( + Particle& p, int64_t index_source, bool is_secondary) +{ + // Note: index_source is 1-based (first particle = 1), but current_work() is + // stored as 0-based for direct use as an array index into + // progeny_per_particle, source_bank, ifp banks, etc. + if (!is_secondary) { + sample_source_particle(p, index_source); + } + + p.current_work() = index_source - 1; // set identifier for particle - p.id() = simulation::work_index[mpi::rank] + index_source; + p.id() = compute_particle_id(index_source); // set progeny count to zero p.n_progeny() = 0; @@ -598,6 +631,9 @@ void initialize_history(Particle& p, int64_t index_source) // Reset particle event counter p.n_event() = 0; + // Initialize track counter (1 for this primary/secondary track) + p.n_tracks() = 1; + // Reset split counter p.n_split() = 0; @@ -611,9 +647,7 @@ void initialize_history(Particle& p, int64_t index_source) std::fill(p.pht_storage().begin(), p.pht_storage().end(), 0); // set random number seed - int64_t particle_seed = - (simulation::total_gen + overall_generation() - 1) * settings::n_particles + - p.id(); + int64_t particle_seed = compute_transport_seed(p.id()); init_particle_seeds(particle_seed, p.seeds()); // set particle trace @@ -627,17 +661,21 @@ void initialize_history(Particle& p, int64_t index_source) p.write_track() = check_track_criteria(p); // Set the particle's initial weight window value. - p.wgt_ww_born() = -1.0; - apply_weight_windows(p); + if (!is_secondary) { + p.wgt_ww_born() = -1.0; + apply_weight_windows(p); + } // Display message if high verbosity or trace is on if (settings::verbosity >= 9 || p.trace()) { write_message("Simulating Particle {}", p.id()); } -// Add particle's starting weight to count for normalizing tallies later + // Add particle's starting weight to count for normalizing tallies later + if (!is_secondary) { #pragma omp atomic - simulation::total_weight += p.wgt(); + simulation::total_weight += p.wgt(); + } // Force calculation of cross-sections by setting last energy to zero if (settings::run_CE) { @@ -655,13 +693,34 @@ int overall_generation() return settings::gen_per_batch * (current_batch - 1) + current_gen; } -void calculate_work() +int64_t compute_particle_id(int64_t index_source) +{ + if (settings::use_shared_secondary_bank) { + return simulation::work_index[mpi::rank] + index_source + + simulation::simulation_tracks_completed; + } else { + return simulation::work_index[mpi::rank] + index_source; + } +} + +int64_t compute_transport_seed(int64_t particle_id) +{ + if (settings::use_shared_secondary_bank) { + return particle_id; + } else { + return (simulation::total_gen + overall_generation() - 1) * + settings::n_particles + + particle_id; + } +} + +void calculate_work(int64_t n_particles) { // Determine minimum amount of particles to simulate on each processor - int64_t min_work = settings::n_particles / mpi::n_procs; + int64_t min_work = n_particles / mpi::n_procs; // Determine number of processors that have one extra particle - int64_t remainder = settings::n_particles % mpi::n_procs; + int64_t remainder = n_particles % mpi::n_procs; int64_t i_bank = 0; simulation::work_index.resize(mpi::n_procs + 1); @@ -816,7 +875,7 @@ void transport_history_based_single_particle(Particle& p) p.event_collide(); } } - p.event_revive_from_secondary(); + p.event_check_limit_and_revive(); } p.event_death(); } @@ -826,11 +885,137 @@ void transport_history_based() #pragma omp parallel for schedule(runtime) for (int64_t i_work = 1; i_work <= simulation::work_per_rank; ++i_work) { Particle p; - initialize_history(p, i_work); + initialize_particle_track(p, i_work, false); transport_history_based_single_particle(p); } } +// The shared secondary bank transport algorithm works in two phases. In the +// first phase, all primary particles are sampled then transported, and their +// secondary particles are deposited into a shared secondary bank. The second +// phase occurs in a loop, where all secondary tracks in the shared secondary +// bank are transported. Any secondary particles generated during this phase are +// deposited back into the shared secondary bank. The shared secondary bank is +// sorted for consistent ordering and load balanced across MPI ranks. This loop +// continues until there are no more secondary tracks left to transport. +void transport_history_based_shared_secondary() +{ + // Clear shared secondary banks from any prior use + simulation::shared_secondary_bank_read.clear(); + simulation::shared_secondary_bank_write.clear(); + + if (mpi::master) { + write_message(fmt::format(" Primary source particles: {}", + settings::n_particles), + 6); + } + + simulation::progeny_per_particle.resize(simulation::work_per_rank); + std::fill(simulation::progeny_per_particle.begin(), + simulation::progeny_per_particle.end(), 0); + + // Phase 1: Transport primary particles and deposit first generation of + // secondaries in the shared secondary bank +#pragma omp parallel + { + vector thread_bank; + +#pragma omp for schedule(runtime) + for (int64_t i = 1; i <= simulation::work_per_rank; i++) { + Particle p; + initialize_particle_track(p, i, false); + transport_history_based_single_particle(p); + for (auto& site : p.local_secondary_bank()) { + thread_bank.push_back(site); + } + } + + // Drain thread-local bank into the shared secondary bank (once per thread) +#pragma omp critical(SharedSecondaryBank) + { + for (auto& site : thread_bank) { + simulation::shared_secondary_bank_write.thread_unsafe_append(site); + } + } + } + + simulation::simulation_tracks_completed += settings::n_particles; + + // Phase 2: Now that the secondary bank has been populated, enter loop over + // all secondary generations + int n_generation_depth = 1; + int64_t alive_secondary = 1; + while (alive_secondary) { + + // Sort the shared secondary bank by parent ID then progeny ID to + // ensure reproducibility. + sort_bank(simulation::shared_secondary_bank_write, false); + + // Synchronize the shared secondary bank amongst all MPI ranks, such + // that each MPI rank has an approximately equal number of secondary + // tracks. Also reports the total number of secondaries alive across + // all MPI ranks. + alive_secondary = synchronize_global_secondary_bank( + simulation::shared_secondary_bank_write); + + // Recalculate work for each MPI rank based on number of alive secondary + // tracks + calculate_work(alive_secondary); + + // Display the number of secondary tracks in this generation. This + // is useful for user monitoring so as to see if the secondary population is + // exploding and to determine how many generations of secondaries are being + // transported. + if (mpi::master) { + write_message(fmt::format(" Secondary generation {:<2} tracks: {}", + n_generation_depth, alive_secondary), + 6); + } + + simulation::shared_secondary_bank_read = + std::move(simulation::shared_secondary_bank_write); + simulation::shared_secondary_bank_write = SharedArray(); + simulation::progeny_per_particle.resize( + simulation::shared_secondary_bank_read.size()); + std::fill(simulation::progeny_per_particle.begin(), + simulation::progeny_per_particle.end(), 0); + + // Transport all secondary tracks from the shared secondary bank +#pragma omp parallel + { + vector thread_bank; + +#pragma omp for schedule(runtime) + for (int64_t i = 1; i <= simulation::shared_secondary_bank_read.size(); + i++) { + Particle p; + initialize_particle_track(p, i, true); + SourceSite& site = simulation::shared_secondary_bank_read[i - 1]; + p.event_revive_from_secondary(site); + transport_history_based_single_particle(p); + for (auto& secondary_site : p.local_secondary_bank()) { + thread_bank.push_back(secondary_site); + } + } + + // Drain thread-local bank into the shared secondary bank (once per + // thread) +#pragma omp critical(SharedSecondaryBank) + { + for (auto& secondary_site : thread_bank) { + simulation::shared_secondary_bank_write.thread_unsafe_append( + secondary_site); + } + } + } // End of transport loop over tracks in shared secondary bank + n_generation_depth++; + simulation::simulation_tracks_completed += alive_secondary; + } // End of loop over secondary generations + + // Reset work so that fission bank etc works correctly + calculate_work(settings::n_particles); +} + void transport_event_based() { int64_t remaining_work = simulation::work_per_rank; @@ -848,33 +1033,7 @@ void transport_event_based() // Initialize all particle histories for this subiteration process_init_events(n_particles, source_offset); - - // Event-based transport loop - while (true) { - // Determine which event kernel has the longest queue - int64_t max = std::max({simulation::calculate_fuel_xs_queue.size(), - simulation::calculate_nonfuel_xs_queue.size(), - simulation::advance_particle_queue.size(), - simulation::surface_crossing_queue.size(), - simulation::collision_queue.size()}); - - // Execute event with the longest queue - if (max == 0) { - break; - } else if (max == simulation::calculate_fuel_xs_queue.size()) { - process_calculate_xs_events(simulation::calculate_fuel_xs_queue); - } else if (max == simulation::calculate_nonfuel_xs_queue.size()) { - process_calculate_xs_events(simulation::calculate_nonfuel_xs_queue); - } else if (max == simulation::advance_particle_queue.size()) { - process_advance_particle_events(); - } else if (max == simulation::surface_crossing_queue.size()) { - process_surface_crossing_events(); - } else if (max == simulation::collision_queue.size()) { - process_collision_events(); - } - } - - // Execute death event for all particles + process_transport_events(); process_death_events(n_particles); // Adjust remaining work and source offset variables @@ -883,4 +1042,122 @@ void transport_event_based() } } +void transport_event_based_shared_secondary() +{ + // Clear shared secondary banks from any prior use + simulation::shared_secondary_bank_read.clear(); + simulation::shared_secondary_bank_write.clear(); + + if (mpi::master) { + write_message(fmt::format(" Primary source particles: {}", + settings::n_particles), + 6); + } + + simulation::progeny_per_particle.resize(simulation::work_per_rank); + std::fill(simulation::progeny_per_particle.begin(), + simulation::progeny_per_particle.end(), 0); + + // Phase 1: Transport primary particles using event-based processing and + // deposit first generation of secondaries in the shared secondary bank + int64_t remaining_work = simulation::work_per_rank; + int64_t source_offset = 0; + + while (remaining_work > 0) { + int64_t n_particles = + std::min(remaining_work, settings::max_particles_in_flight); + + process_init_events(n_particles, source_offset); + process_transport_events(); + process_death_events(n_particles); + + // Collect secondaries from all particle buffers into shared bank + for (int64_t i = 0; i < n_particles; i++) { + for (auto& site : simulation::particles[i].local_secondary_bank()) { + simulation::shared_secondary_bank_write.thread_unsafe_append(site); + } + simulation::particles[i].local_secondary_bank().clear(); + } + + remaining_work -= n_particles; + source_offset += n_particles; + } + + simulation::simulation_tracks_completed += settings::n_particles; + + // Phase 2: Now that the secondary bank has been populated, enter loop over + // all secondary generations + int n_generation_depth = 1; + int64_t alive_secondary = 1; + while (alive_secondary) { + + // Sort the shared secondary bank by parent ID then progeny ID to + // ensure reproducibility. + sort_bank(simulation::shared_secondary_bank_write, false); + + // Synchronize the shared secondary bank amongst all MPI ranks, such + // that each MPI rank has an approximately equal number of secondary + // tracks. + alive_secondary = synchronize_global_secondary_bank( + simulation::shared_secondary_bank_write); + + // Recalculate work for each MPI rank based on number of alive secondary + // tracks + calculate_work(alive_secondary); + + if (mpi::master) { + write_message(fmt::format(" Secondary generation {:<2} tracks: {}", + n_generation_depth, alive_secondary), + 6); + } + + simulation::shared_secondary_bank_read = + std::move(simulation::shared_secondary_bank_write); + simulation::shared_secondary_bank_write = SharedArray(); + simulation::progeny_per_particle.resize( + simulation::shared_secondary_bank_read.size()); + std::fill(simulation::progeny_per_particle.begin(), + simulation::progeny_per_particle.end(), 0); + + // Ensure particle buffer is large enough for this secondary generation + int64_t sec_buffer_length = std::min( + static_cast(simulation::shared_secondary_bank_read.size()), + settings::max_particles_in_flight); + if (sec_buffer_length > + static_cast(simulation::particles.size())) { + init_event_queues(sec_buffer_length); + } + + // Transport secondary tracks using event-based processing + int64_t sec_remaining = simulation::shared_secondary_bank_read.size(); + int64_t sec_offset = 0; + + while (sec_remaining > 0) { + int64_t n_particles = + std::min(sec_remaining, settings::max_particles_in_flight); + + process_init_secondary_events( + n_particles, sec_offset, simulation::shared_secondary_bank_read); + process_transport_events(); + process_death_events(n_particles); + + // Collect secondaries from all particle buffers into shared bank + for (int64_t i = 0; i < n_particles; i++) { + for (auto& site : simulation::particles[i].local_secondary_bank()) { + simulation::shared_secondary_bank_write.thread_unsafe_append(site); + } + simulation::particles[i].local_secondary_bank().clear(); + } + + sec_remaining -= n_particles; + sec_offset += n_particles; + } // End of subiteration loop over secondary tracks + n_generation_depth++; + simulation::simulation_tracks_completed += alive_secondary; + } // End of loop over secondary generations + + // Reset work so that fission bank etc works correctly + calculate_work(settings::n_particles); +} + } // namespace openmc diff --git a/src/tallies/filter_particle_production.cpp b/src/tallies/filter_particle_production.cpp index f8d82fdd9..899809679 100644 --- a/src/tallies/filter_particle_production.cpp +++ b/src/tallies/filter_particle_production.cpp @@ -19,7 +19,7 @@ void ParticleProductionFilter::get_all_bins( // Loop over secondary bank entries for (int bank_idx = start_idx; bank_idx < end_idx; bank_idx++) { - const auto& site = p.secondary_bank(bank_idx); + const auto& site = p.local_secondary_bank(bank_idx); // Find which particle-type slot this secondary belongs to auto it = type_to_index_.find(site.particle.pdg_number()); diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 5dcd07331..b7947afab 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -945,7 +945,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, if (p.type().is_neutron() && p.fission()) { if (is_generation_time_or_both()) { const auto& lifetimes = - simulation::ifp_source_lifetime_bank[p.current_work() - 1]; + simulation::ifp_source_lifetime_bank[p.current_work()]; if (lifetimes.size() == settings::ifp_n_generation) { score = lifetimes[0] * p.wgt_last(); } @@ -959,7 +959,7 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, if (p.type().is_neutron() && p.fission()) { if (is_beta_effective_or_both()) { const auto& delayed_groups = - simulation::ifp_source_delayed_group_bank[p.current_work() - 1]; + simulation::ifp_source_delayed_group_bank[p.current_work()]; if (delayed_groups.size() == settings::ifp_n_generation) { if (delayed_groups[0] > 0) { score = p.wgt_last(); @@ -985,12 +985,11 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, int ifp_data_size; if (is_beta_effective_or_both()) { ifp_data_size = static_cast( - simulation::ifp_source_delayed_group_bank[p.current_work() - 1] + simulation::ifp_source_delayed_group_bank[p.current_work()] .size()); } else { ifp_data_size = static_cast( - simulation::ifp_source_lifetime_bank[p.current_work() - 1] - .size()); + simulation::ifp_source_lifetime_bank[p.current_work()].size()); } if (ifp_data_size == settings::ifp_n_generation) { score = p.wgt_last(); diff --git a/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/__init__.py b/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/inputs_true.dat b/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/inputs_true.dat new file mode 100644 index 000000000..318fdc7b9 --- /dev/null +++ b/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/inputs_true.dat @@ -0,0 +1,65 @@ + + + + 2g.h5 + + + + + + + + + + + + fixed source + 100 + 2 + 0 + + + 0.0 -1000.0 -1000.0 929.45 1000.0 1000.0 + + + +

false + + multi-group + + false + + true + + 1 + neutron + 0.0 0.625 20000000.0 + 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 + 2.5 2.5 2.5 2.5 2.5 2.5 2.5 2.5 2.5 2.5 + 3.0 + 10 + 1e-38 + + + 5 1 1 + 0.0 -1000.0 -1000.0 + 929.45 1000.0 1000.0 + + true + 100 + + + + 5 1 1 + 0.0 -1000.0 -1000.0 + 929.45 1000.0 1000.0 + + + 2 + + + 1 + flux + + + diff --git a/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/results_true.dat b/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/results_true.dat new file mode 100644 index 000000000..38ff94417 --- /dev/null +++ b/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/results_true.dat @@ -0,0 +1,11 @@ +tally 1: +1.765369E+04 +3.087787E+08 +1.708316E+04 +2.842002E+08 +9.444106E+03 +7.488341E+07 +2.066528E+03 +2.142445E+06 +8.689619E+02 +5.652099E+05 diff --git a/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/test.py b/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/test.py new file mode 100644 index 000000000..336c8461f --- /dev/null +++ b/tests/regression_tests/mg_fixed_source_ww_fission_shared_secondary/test.py @@ -0,0 +1,91 @@ +import os + +import numpy as np +import openmc +from openmc.examples import slab_mg + +from tests.testing_harness import PyAPITestHarness + + +def create_library(): + # Instantiate the energy group data and file object + groups = openmc.mgxs.EnergyGroups([0.0, 0.625, 20.0e6]) + + mg_cross_sections_file = openmc.MGXSLibrary(groups) + + # Make the base, isotropic data + nu = [2.50, 2.50] + fiss = np.array([0.002817, 0.097]) + capture = [0.008708, 0.02518] + absorption = np.add(capture, fiss) + scatter = np.array( + [[[0.31980, 0.06694], [0.004555, -0.0003972]], + [[0.00000, 0.00000], [0.424100, 0.05439000]]]) + total = [0.33588, 0.54628] + chi = [1., 0.] + + mat_1 = openmc.XSdata('mat_1', groups) + mat_1.order = 1 + mat_1.set_nu_fission(np.multiply(nu, fiss)) + mat_1.set_absorption(absorption) + mat_1.set_scatter_matrix(scatter) + mat_1.set_total(total) + mat_1.set_chi(chi) + mg_cross_sections_file.add_xsdata(mat_1) + + # Write the file + mg_cross_sections_file.export_to_hdf5('2g.h5') + + +class MGXSTestHarness(PyAPITestHarness): + def _cleanup(self): + super()._cleanup() + f = '2g.h5' + if os.path.exists(f): + os.remove(f) + + +def test_mg_fixed_source_ww_fission_shared_secondary(): + create_library() + model = slab_mg() + + # Override settings for fixed-source mode with shared secondary bank + model.settings.run_mode = 'fixed source' + model.settings.inactive = 0 + model.settings.batches = 2 + model.settings.particles = 100 + model.settings.create_fission_neutrons = True + model.settings.shared_secondary_bank = True + model.settings.max_history_splits = 100 + + # Add weight windows on a simple 1D mesh + ww_mesh = openmc.RegularMesh() + ww_mesh.lower_left = (0.0, -1000.0, -1000.0) + ww_mesh.upper_right = (929.45, 1000.0, 1000.0) + ww_mesh.dimension = (5, 1, 1) + + # Uniform lower bounds for 2 energy groups, 5 spatial bins + lower_bounds = np.full((2, 5, 1, 1), 0.5) + ww = openmc.WeightWindows( + ww_mesh, + lower_bounds.flatten(), + None, + 5.0, + [0.0, 0.625, 20.0e6], + 'neutron' + ) + model.settings.weight_windows = [ww] + + # Add a flux tally + mesh = openmc.RegularMesh() + mesh.lower_left = (0.0, -1000.0, -1000.0) + mesh.upper_right = (929.45, 1000.0, 1000.0) + mesh.dimension = (5, 1, 1) + + tally = openmc.Tally() + tally.filters = [openmc.MeshFilter(mesh)] + tally.scores = ['flux'] + model.tallies = [tally] + + harness = MGXSTestHarness('statepoint.2.h5', model) + harness.main() diff --git a/tests/regression_tests/particle_production_fission/__init__.py b/tests/regression_tests/particle_production_fission/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/particle_production_fission/local/inputs_true.dat b/tests/regression_tests/particle_production_fission/local/inputs_true.dat new file mode 100644 index 000000000..e93dfc36e --- /dev/null +++ b/tests/regression_tests/particle_production_fission/local/inputs_true.dat @@ -0,0 +1,38 @@ + + + + + + + + + + + + + + fixed source + 100 + 2 + + + 1000000.0 1.0 + + + true + false + + + + neutron + + + neutron + + + 2 1 + events + analog + + + diff --git a/tests/regression_tests/particle_production_fission/local/results_true.dat b/tests/regression_tests/particle_production_fission/local/results_true.dat new file mode 100644 index 000000000..2f5288eba --- /dev/null +++ b/tests/regression_tests/particle_production_fission/local/results_true.dat @@ -0,0 +1,3 @@ +tally 1: +4.570000E+00 +1.047890E+01 diff --git a/tests/regression_tests/particle_production_fission/shared/inputs_true.dat b/tests/regression_tests/particle_production_fission/shared/inputs_true.dat new file mode 100644 index 000000000..b50a39cd0 --- /dev/null +++ b/tests/regression_tests/particle_production_fission/shared/inputs_true.dat @@ -0,0 +1,38 @@ + + + + + + + + + + + + + + fixed source + 100 + 2 + + + 1000000.0 1.0 + + + true + true + + + + neutron + + + neutron + + + 2 1 + events + analog + + + diff --git a/tests/regression_tests/particle_production_fission/shared/results_true.dat b/tests/regression_tests/particle_production_fission/shared/results_true.dat new file mode 100644 index 000000000..5a4dfc516 --- /dev/null +++ b/tests/regression_tests/particle_production_fission/shared/results_true.dat @@ -0,0 +1,3 @@ +tally 1: +5.180000E+00 +1.355140E+01 diff --git a/tests/regression_tests/particle_production_fission/test.py b/tests/regression_tests/particle_production_fission/test.py new file mode 100644 index 000000000..2ad6ca515 --- /dev/null +++ b/tests/regression_tests/particle_production_fission/test.py @@ -0,0 +1,49 @@ +import openmc +import pytest +from openmc.utility_funcs import change_directory + +from tests.testing_harness import PyAPITestHarness + + +@pytest.mark.parametrize("shared_secondary,subdir", [ + (False, "local"), + (True, "shared"), +]) +def test_particle_production_fission(shared_secondary, subdir): + """Fixed-source model with fissionable material to test that + ParticleProductionFilter correctly counts fission-born neutrons, + with both local and shared secondary bank modes.""" + with change_directory(subdir): + openmc.reset_auto_ids() + model = openmc.Model() + + mat = openmc.Material() + mat.set_density('g/cm3', 18.0) + mat.add_nuclide('U235', 1.0) + model.materials.append(mat) + + sph = openmc.Sphere(r=5.0, boundary_type='vacuum') + cell = openmc.Cell(fill=mat, region=-sph) + model.geometry = openmc.Geometry([cell]) + + source = openmc.IndependentSource() + source.energy = openmc.stats.delta_function(1.0e6) + + model.settings.particles = 100 + model.settings.run_mode = 'fixed source' + model.settings.batches = 2 + model.settings.source = source + model.settings.create_fission_neutrons = True + model.settings.shared_secondary_bank = shared_secondary + + # ParticleProductionFilter tracking fission neutron production + ppf = openmc.ParticleProductionFilter(['neutron']) + neutron_filter = openmc.ParticleFilter(['neutron']) + tally = openmc.Tally() + tally.filters = [neutron_filter, ppf] + tally.scores = ['events'] + tally.estimator = 'analog' + model.tallies = [tally] + + harness = PyAPITestHarness('statepoint.2.h5', model) + harness.main() diff --git a/tests/regression_tests/particle_restart_fixed_shared_secondary/__init__.py b/tests/regression_tests/particle_restart_fixed_shared_secondary/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/particle_restart_fixed_shared_secondary/geometry.xml b/tests/regression_tests/particle_restart_fixed_shared_secondary/geometry.xml new file mode 100644 index 000000000..c86e016c6 --- /dev/null +++ b/tests/regression_tests/particle_restart_fixed_shared_secondary/geometry.xml @@ -0,0 +1,9 @@ + + + + + + + + + diff --git a/tests/regression_tests/particle_restart_fixed_shared_secondary/materials.xml b/tests/regression_tests/particle_restart_fixed_shared_secondary/materials.xml new file mode 100644 index 000000000..f3851d7ef --- /dev/null +++ b/tests/regression_tests/particle_restart_fixed_shared_secondary/materials.xml @@ -0,0 +1,9 @@ + + + + + + + + + diff --git a/tests/regression_tests/particle_restart_fixed_shared_secondary/results_true.dat b/tests/regression_tests/particle_restart_fixed_shared_secondary/results_true.dat new file mode 100644 index 000000000..0c84541f9 --- /dev/null +++ b/tests/regression_tests/particle_restart_fixed_shared_secondary/results_true.dat @@ -0,0 +1,16 @@ +current batch: +4.000000E+00 +current generation: +1.000000E+00 +particle id: +3.241000E+03 +run mode: +fixed source +particle weight: +1.000000E+00 +particle energy: +3.896365E+06 +particle xyz: +8.710681E-01 3.698823E+00 -2.286229E+00 +particle uvw: +-5.882735E-01 4.665422E-01 -6.605093E-01 diff --git a/tests/regression_tests/particle_restart_fixed_shared_secondary/settings.xml b/tests/regression_tests/particle_restart_fixed_shared_secondary/settings.xml new file mode 100644 index 000000000..3a80fb17b --- /dev/null +++ b/tests/regression_tests/particle_restart_fixed_shared_secondary/settings.xml @@ -0,0 +1,15 @@ + + + + fixed source + 12 + 1000 + true + + + + -10 -10 -5 10 10 5 + + + + diff --git a/tests/regression_tests/particle_restart_fixed_shared_secondary/test.py b/tests/regression_tests/particle_restart_fixed_shared_secondary/test.py new file mode 100644 index 000000000..770010900 --- /dev/null +++ b/tests/regression_tests/particle_restart_fixed_shared_secondary/test.py @@ -0,0 +1,6 @@ +from tests.testing_harness import ParticleRestartTestHarness + + +def test_particle_restart_fixed_shared_secondary(): + harness = ParticleRestartTestHarness('particle_4_3241.h5') + harness.main() diff --git a/tests/regression_tests/pulse_height/inputs_true.dat b/tests/regression_tests/pulse_height/local/inputs_true.dat similarity index 95% rename from tests/regression_tests/pulse_height/inputs_true.dat rename to tests/regression_tests/pulse_height/local/inputs_true.dat index 590928e43..50e026bfb 100644 --- a/tests/regression_tests/pulse_height/inputs_true.dat +++ b/tests/regression_tests/pulse_height/local/inputs_true.dat @@ -18,14 +18,12 @@ 100 5 - - 0.0 0.0 0.0 - 1000000.0 1.0 true + false diff --git a/tests/regression_tests/pulse_height/results_true.dat b/tests/regression_tests/pulse_height/local/results_true.dat similarity index 100% rename from tests/regression_tests/pulse_height/results_true.dat rename to tests/regression_tests/pulse_height/local/results_true.dat diff --git a/tests/regression_tests/pulse_height/shared/inputs_true.dat b/tests/regression_tests/pulse_height/shared/inputs_true.dat new file mode 100644 index 000000000..c2aef829c --- /dev/null +++ b/tests/regression_tests/pulse_height/shared/inputs_true.dat @@ -0,0 +1,40 @@ + + + + + + + + + + + + + + + + + fixed source + 100 + 5 + + + 1000000.0 1.0 + + + true + true + + + + 1 + + + 0.0 10000.0 20000.0 30000.0 40000.0 50000.0 60000.0 70000.0 80000.0 90000.0 100000.0 110000.0 120000.0 130000.0 140000.0 150000.0 160000.0 170000.0 180000.0 190000.0 200000.0 210000.0 220000.0 230000.0 240000.0 250000.0 260000.0 270000.0 280000.0 290000.0 300000.0 310000.0 320000.0 330000.0 340000.0 350000.0 360000.0 370000.0 380000.0 390000.0 400000.0 410000.0 420000.0 430000.0 440000.0 450000.0 460000.0 470000.0 480000.0 490000.0 500000.0 510000.0 520000.0 530000.0 540000.0 550000.0 560000.0 570000.0 580000.0 590000.0 600000.0 610000.0 620000.0 630000.0 640000.0 650000.0 660000.0 670000.0 680000.0 690000.0 700000.0 710000.0 720000.0 730000.0 740000.0 750000.0 760000.0 770000.0 780000.0 790000.0 800000.0 810000.0 820000.0 830000.0 840000.0 850000.0 860000.0 870000.0 880000.0 890000.0 900000.0 910000.0 920000.0 930000.0 940000.0 950000.0 960000.0 970000.0 980000.0 990000.0 1000000.0 + + + 1 2 + pulse-height + + + diff --git a/tests/regression_tests/pulse_height/shared/results_true.dat b/tests/regression_tests/pulse_height/shared/results_true.dat new file mode 100644 index 000000000..c57e8ff1c --- /dev/null +++ b/tests/regression_tests/pulse_height/shared/results_true.dat @@ -0,0 +1,201 @@ +tally 1: +4.140000E+00 +3.443000E+00 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +3.000000E-02 +5.000000E-04 +2.000000E-02 +4.000000E-04 +2.000000E-02 +4.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +3.000000E-02 +3.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +4.000000E-02 +6.000000E-04 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +2.000000E-02 +2.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +2.000000E-02 +4.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +2.000000E-02 +2.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +3.000000E-02 +5.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +2.000000E-02 +2.000000E-04 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +2.000000E-02 +2.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +2.000000E-02 +2.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +3.000000E-02 +5.000000E-04 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +2.000000E-02 +2.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +2.000000E-01 +8.600000E-03 diff --git a/tests/regression_tests/pulse_height/test.py b/tests/regression_tests/pulse_height/test.py index 90d960f66..2cbb9152e 100644 --- a/tests/regression_tests/pulse_height/test.py +++ b/tests/regression_tests/pulse_height/test.py @@ -1,53 +1,53 @@ import numpy as np import openmc import pytest +from openmc.utility_funcs import change_directory from tests.testing_harness import PyAPITestHarness -@pytest.fixture -def sphere_model(): - - model = openmc.model.Model() +@pytest.mark.parametrize("shared_secondary,subdir", [ + (False, "local"), + (True, "shared"), +]) +def test_pulse_height(shared_secondary, subdir): + with change_directory(subdir): + openmc.reset_auto_ids() + model = openmc.Model() - # Define materials - NaI = openmc.Material() - NaI.set_density('g/cc', 3.7) - NaI.add_element('Na', 1.0) - NaI.add_element('I', 1.0) + # Define materials + NaI = openmc.Material() + NaI.set_density('g/cc', 3.7) + NaI.add_element('Na', 1.0) + NaI.add_element('I', 1.0) - model.materials = openmc.Materials([NaI]) + model.materials = openmc.Materials([NaI]) - # Define geometry: two spheres in each other - s1 = openmc.Sphere(r=1) - s2 = openmc.Sphere(r=2, boundary_type='vacuum') - inner_sphere = openmc.Cell(name='inner sphere', fill=NaI, region=-s1) - outer_sphere = openmc.Cell(name='outer sphere', region=+s1 & -s2) - model.geometry = openmc.Geometry([inner_sphere, outer_sphere]) + # Define geometry: two spheres in each other + s1 = openmc.Sphere(r=1) + s2 = openmc.Sphere(r=2, boundary_type='vacuum') + inner_sphere = openmc.Cell(name='inner sphere', fill=NaI, region=-s1) + outer_sphere = openmc.Cell(name='outer sphere', region=+s1 & -s2) + model.geometry = openmc.Geometry([inner_sphere, outer_sphere]) - # Define settings - model.settings.run_mode = 'fixed source' - model.settings.batches = 5 - model.settings.particles = 100 - model.settings.photon_transport = True - model.settings.source = openmc.IndependentSource( - space=openmc.stats.Point(), - energy=openmc.stats.Discrete([1e6], [1]), - particle='photon' - ) + # Define settings + model.settings.run_mode = 'fixed source' + model.settings.batches = 5 + model.settings.particles = 100 + model.settings.photon_transport = True + model.settings.shared_secondary_bank = shared_secondary + model.settings.source = openmc.IndependentSource( + energy=openmc.stats.delta_function(1e6), + particle='photon' + ) - # Define tallies - tally = openmc.Tally(name="pht tally") - tally.scores = ['pulse-height'] - cell_filter = openmc.CellFilter(inner_sphere) - energy_filter = openmc.EnergyFilter(np.linspace(0, 1_000_000, 101)) - tally.filters = [cell_filter, energy_filter] - model.tallies = [tally] + # Define tallies + tally = openmc.Tally(name="pht tally") + tally.scores = ['pulse-height'] + cell_filter = openmc.CellFilter(inner_sphere) + energy_filter = openmc.EnergyFilter(np.linspace(0, 1_000_000, 101)) + tally.filters = [cell_filter, energy_filter] + model.tallies = [tally] - return model - - - -def test_pulse_height(sphere_model): - harness = PyAPITestHarness('statepoint.5.h5', sphere_model) - harness.main() + harness = PyAPITestHarness('statepoint.5.h5', model) + harness.main() diff --git a/tests/regression_tests/weightwindows/local/inputs_true.dat b/tests/regression_tests/weightwindows/local/inputs_true.dat new file mode 100644 index 000000000..57dc42ca4 --- /dev/null +++ b/tests/regression_tests/weightwindows/local/inputs_true.dat @@ -0,0 +1,94 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + fixed source + 500 + 2 + + + 0.001 0.001 0.001 + + + 14000000.0 1.0 + + + true + + 2 + neutron + 0.0 0.5 20000000.0 + -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.0008758251780046591 -1.0 -1.0 -1.0 -1.0 0.00044494017319042853 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 1.6620271125067025e-05 0.0006278777700923334 3.3816651814344154e-05 -1.0 -1.0 0.0024363004681119066 0.04404124277352227 0.002389900091734746 -1.0 -1.0 0.001096572213298872 0.04862206884590391 0.0011530054432113332 -1.0 -1.0 -1.0 0.00029204950777272335 2.2332845991385424e-05 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.0001298973206651331 0.0028826281529980655 0.00018941326535850932 -1.0 5.4657521927731274e-05 0.014670839729146354 0.49999999999999994 0.011271060592765664 -1.0 -1.0 0.014846491082523524 0.4897211700090108 0.013284874451810723 -1.0 -1.0 5.14657989105535e-05 0.0010115278438204965 0.0008429411802845685 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.0009344129479768359 -1.0 -1.0 -1.0 0.0024828273390431962 0.04299740304329489 0.0020539079252555113 -1.0 -1.0 0.003034165905819096 0.04870927636605937 0.00313101668086297 -1.0 -1.0 -1.0 6.339910999436737e-05 7.442176086066386e-05 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.00011276372995589871 0.0002236100157024887 9.56304298913265e-08 -1.0 -1.0 0.0001596955110781239 9.960576598335084e-06 5.3833030623153676e-05 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 4.0453018186074215e-05 4.6013290110121894e-05 2.709738801641897e-05 -1.0 -1.0 -1.0 9.538410811938703e-05 1.992978141244964e-05 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 1.0723231851298364e-05 -1.0 -1.0 -1.0 -1.0 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a/tests/regression_tests/weightwindows/results_true.dat b/tests/regression_tests/weightwindows/results_true.dat deleted file mode 100644 index 897089e05..000000000 --- a/tests/regression_tests/weightwindows/results_true.dat +++ /dev/null @@ -1 +0,0 @@ -a4a3ccca43666e2ca1e71800201b152cca20c387b93d67522c5339807348dcee5cada9acbed3238f37e2e86e76b374b06988742f07d4ea1b413e4e75d0c180b1 \ No newline at end of file diff --git a/tests/regression_tests/weightwindows/inputs_true.dat b/tests/regression_tests/weightwindows/shared/inputs_true.dat similarity index 99% rename from tests/regression_tests/weightwindows/inputs_true.dat rename to tests/regression_tests/weightwindows/shared/inputs_true.dat index aa7a0379d..6ec7d12e3 100644 --- a/tests/regression_tests/weightwindows/inputs_true.dat +++ b/tests/regression_tests/weightwindows/shared/inputs_true.dat @@ -64,6 +64,7 @@ 10 1e-38 + true true true diff --git a/tests/regression_tests/weightwindows/shared/results_true.dat 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1.4542933526581239 0.7106030329196139 0.3034054004818636 0.09733985234394739 0.03185512139731995 0.014255212633095843 0.006092210889057744 0.0014702270783573093 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 2.5 1.4260507756489118 0.6811153586160822 0.2915125994216997 0.11562367457576313 0.03700763919819398 0.012638178263719959 0.004254806157581241 0.0009106667287277384 3.9079889923977307e-05 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 2.385319884449209 1.4156718429747983 0.6585312372110987 0.2627267563832745 0.10555876579159552 0.03372585697780482 0.016021352698590185 0.005154053621131596 0.001379605072397102 0.000686390268269366 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 2.432099432964226 1.4080866157356209 0.657709250305995 0.2739660012416398 0.08258850845578287 0.03378795890928128 0.012712675375454322 0.0031916390429197216 0.0001139710820532113 0.0017987162361121855 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 2.1538775796226863 1.3263568920404245 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0.009580554199289014 0.0026448001265776534 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 -5.0 + 3.0 + 10 + 1e-38 + + + 20 20 1 + 0.0 0.0 0.0 + 160.0 160.0 160.0 + + false + + true + true + + + + + 1 + + + 1 + flux + + + diff --git a/tests/regression_tests/weightwindows/survival_biasing/results_true.dat b/tests/regression_tests/weightwindows/survival_biasing/local/results_true.dat similarity index 100% rename from tests/regression_tests/weightwindows/survival_biasing/results_true.dat rename to tests/regression_tests/weightwindows/survival_biasing/local/results_true.dat diff --git a/tests/regression_tests/weightwindows/survival_biasing/inputs_true.dat b/tests/regression_tests/weightwindows/survival_biasing/shared/inputs_true.dat similarity index 99% rename from tests/regression_tests/weightwindows/survival_biasing/inputs_true.dat rename to tests/regression_tests/weightwindows/survival_biasing/shared/inputs_true.dat index d5aa135d4..bafff89c1 100644 --- a/tests/regression_tests/weightwindows/survival_biasing/inputs_true.dat +++ b/tests/regression_tests/weightwindows/survival_biasing/shared/inputs_true.dat @@ -51,6 +51,7 @@ 0.0 0.0 0.0 160.0 160.0 160.0 + true true true diff --git a/tests/regression_tests/weightwindows/survival_biasing/shared/results_true.dat b/tests/regression_tests/weightwindows/survival_biasing/shared/results_true.dat new file mode 100644 index 000000000..11e5ffa77 --- /dev/null +++ b/tests/regression_tests/weightwindows/survival_biasing/shared/results_true.dat @@ -0,0 +1 @@ +d17a437262d3316985fba4b48e21a7fcd5f32ac2d96ef0e66849f567deaeadc1e0f18d5d0bf5e9cab4246dbf823e7f43f249a1f67e928b27ae8c70b89f3cefbf \ No newline at end of file diff --git a/tests/regression_tests/weightwindows/survival_biasing/test.py b/tests/regression_tests/weightwindows/survival_biasing/test.py index 92604e338..c3a3e91a2 100644 --- a/tests/regression_tests/weightwindows/survival_biasing/test.py +++ b/tests/regression_tests/weightwindows/survival_biasing/test.py @@ -1,14 +1,16 @@ +from pathlib import Path + import pytest import numpy as np - import openmc -from openmc.stats import Discrete, Point +from openmc.utility_funcs import change_directory from tests.testing_harness import HashedPyAPITestHarness -@pytest.fixture -def model(): +def build_model(shared_secondary): + openmc.reset_auto_ids() + # Material w = openmc.Material(name='Tungsten') w.add_element('W', 1.0) @@ -38,13 +40,14 @@ def model(): angle = openmc.stats.Monodirectional((1.0, 0.0, 0.0)) energy = openmc.stats.Discrete([14.1e6], [1.0]) - source = openmc.Source(space=space, angle=angle, energy=energy) + source = openmc.IndependentSource(space=space, angle=angle, energy=energy) settings = openmc.Settings() settings.run_mode = 'fixed source' settings.batches = 5 settings.particles = 50 settings.source = source + settings.shared_secondary_bank = shared_secondary model = openmc.Model(geometry=geometry, materials=materials, settings=settings) @@ -61,7 +64,8 @@ def model(): tallies = openmc.Tallies([flux_tally]) model.tallies = tallies - lower_ww_bounds = np.loadtxt('ww_n.txt') + parent_dir = Path(__file__).parent + lower_ww_bounds = np.loadtxt(parent_dir / 'ww_n.txt') weight_windows = openmc.WeightWindows(mesh, lower_ww_bounds, @@ -76,6 +80,12 @@ def model(): return model -def test_weight_windows_with_survival_biasing(model): - harness = HashedPyAPITestHarness('statepoint.5.h5', model) - harness.main() +@pytest.mark.parametrize("shared_secondary,subdir", [ + (False, "local"), + (True, "shared"), +]) +def test_weight_windows_with_survival_biasing(shared_secondary, subdir): + with change_directory(subdir): + model = build_model(shared_secondary) + harness = HashedPyAPITestHarness('statepoint.5.h5', model) + harness.main() diff --git a/tests/regression_tests/weightwindows/test.py b/tests/regression_tests/weightwindows/test.py index c22ca1b75..1d3b063bd 100644 --- a/tests/regression_tests/weightwindows/test.py +++ b/tests/regression_tests/weightwindows/test.py @@ -1,14 +1,17 @@ +from pathlib import Path + import pytest import numpy as np import openmc from openmc.stats import Discrete, Point +from openmc.utility_funcs import change_directory from tests.testing_harness import HashedPyAPITestHarness -@pytest.fixture -def model(): +def build_model(shared_secondary): + openmc.reset_auto_ids() model = openmc.Model() # materials (M4 steel alloy) @@ -43,6 +46,7 @@ def model(): settings.batches = 2 settings.max_history_splits = 200 settings.photon_transport = True + settings.shared_secondary_bank = shared_secondary settings.weight_window_checkpoints = {'surface': True, 'collision': True} space = Point((0.001, 0.001, 0.001)) @@ -71,10 +75,10 @@ def model(): # weight windows - # load pre-generated weight windows - # (created using the same tally as above) - ww_n_lower_bnds = np.loadtxt('ww_n.txt') - ww_p_lower_bnds = np.loadtxt('ww_p.txt') + # load pre-generated weight windows from parent directory + parent_dir = Path(__file__).parent + ww_n_lower_bnds = np.loadtxt(parent_dir / 'ww_n.txt') + ww_p_lower_bnds = np.loadtxt(parent_dir / 'ww_p.txt') # create a mesh matching the one used # to generate the weight windows @@ -104,9 +108,15 @@ def model(): return model -def test_weightwindows(model): - test = HashedPyAPITestHarness('statepoint.2.h5', model) - test.main() +@pytest.mark.parametrize("shared_secondary,subdir", [ + (False, "local"), + (True, "shared"), +]) +def test_weightwindows(shared_secondary, subdir): + with change_directory(subdir): + model = build_model(shared_secondary) + test = HashedPyAPITestHarness('statepoint.2.h5', model) + test.main() def test_wwinp_cylindrical(): diff --git a/tests/regression_tests/weightwindows_pulse_height/__init__.py b/tests/regression_tests/weightwindows_pulse_height/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/weightwindows_pulse_height/local/inputs_true.dat b/tests/regression_tests/weightwindows_pulse_height/local/inputs_true.dat new file mode 100644 index 000000000..4cd24d529 --- /dev/null +++ b/tests/regression_tests/weightwindows_pulse_height/local/inputs_true.dat @@ -0,0 +1,60 @@ + + + + + + + + + + + + + + + + + fixed source + 100 + 5 + + + 1000000.0 1.0 + + + true + + 1 + photon + 0.0 2000000.0 + 0.01 + 0.05 + 3.0 + 10 + 1e-38 + + + 1 1 1 + -2 -2 -2 + 2 2 2 + + false + + true + true + + 50 + + + + 1 + + + 0.0 10000.0 20000.0 30000.0 40000.0 50000.0 60000.0 70000.0 80000.0 90000.0 100000.0 110000.0 120000.0 130000.0 140000.0 150000.0 160000.0 170000.0 180000.0 190000.0 200000.0 210000.0 220000.0 230000.0 240000.0 250000.0 260000.0 270000.0 280000.0 290000.0 300000.0 310000.0 320000.0 330000.0 340000.0 350000.0 360000.0 370000.0 380000.0 390000.0 400000.0 410000.0 420000.0 430000.0 440000.0 450000.0 460000.0 470000.0 480000.0 490000.0 500000.0 510000.0 520000.0 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1000000.0 1.0 + + + true + + 1 + photon + 0.0 2000000.0 + 0.01 + 0.05 + 3.0 + 10 + 1e-38 + + + 1 1 1 + -2 -2 -2 + 2 2 2 + + true + + true + true + + 50 + + + + 1 + + + 0.0 10000.0 20000.0 30000.0 40000.0 50000.0 60000.0 70000.0 80000.0 90000.0 100000.0 110000.0 120000.0 130000.0 140000.0 150000.0 160000.0 170000.0 180000.0 190000.0 200000.0 210000.0 220000.0 230000.0 240000.0 250000.0 260000.0 270000.0 280000.0 290000.0 300000.0 310000.0 320000.0 330000.0 340000.0 350000.0 360000.0 370000.0 380000.0 390000.0 400000.0 410000.0 420000.0 430000.0 440000.0 450000.0 460000.0 470000.0 480000.0 490000.0 500000.0 510000.0 520000.0 530000.0 540000.0 550000.0 560000.0 570000.0 580000.0 590000.0 600000.0 610000.0 620000.0 630000.0 640000.0 650000.0 660000.0 670000.0 680000.0 690000.0 700000.0 710000.0 720000.0 730000.0 740000.0 750000.0 760000.0 770000.0 780000.0 790000.0 800000.0 810000.0 820000.0 830000.0 840000.0 850000.0 860000.0 870000.0 880000.0 890000.0 900000.0 910000.0 920000.0 930000.0 940000.0 950000.0 960000.0 970000.0 980000.0 990000.0 1000000.0 + + + 1 2 + pulse-height + + + diff --git a/tests/regression_tests/weightwindows_pulse_height/shared/results_true.dat b/tests/regression_tests/weightwindows_pulse_height/shared/results_true.dat new file mode 100644 index 000000000..c57e8ff1c --- /dev/null +++ b/tests/regression_tests/weightwindows_pulse_height/shared/results_true.dat @@ -0,0 +1,201 @@ +tally 1: +4.140000E+00 +3.443000E+00 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +1.000000E-02 +1.000000E-04 +0.000000E+00 +0.000000E+00 +1.000000E-02 +1.000000E-04 +3.000000E-02 +5.000000E-04 +2.000000E-02 +4.000000E-04 +2.000000E-02 +4.000000E-04 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +3.000000E-02 +3.000000E-04 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+0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +2.000000E-01 +8.600000E-03 diff --git a/tests/regression_tests/weightwindows_pulse_height/test.py b/tests/regression_tests/weightwindows_pulse_height/test.py new file mode 100644 index 000000000..b6b49be26 --- /dev/null +++ b/tests/regression_tests/weightwindows_pulse_height/test.py @@ -0,0 +1,73 @@ +import numpy as np +import openmc +import pytest +from openmc.utility_funcs import change_directory + +from tests.testing_harness import PyAPITestHarness + + +@pytest.mark.parametrize("shared_secondary,subdir", [ + (False, "local"), + (True, "shared"), +]) +def test_weightwindows_pulse_height(shared_secondary, subdir): + with change_directory(subdir): + openmc.reset_auto_ids() + model = openmc.Model() + + # Define materials (NaI scintillator) + NaI = openmc.Material() + NaI.set_density('g/cc', 3.7) + NaI.add_element('Na', 1.0) + NaI.add_element('I', 1.0) + + model.materials = openmc.Materials([NaI]) + + # Define geometry: NaI sphere inside vacuum sphere + s1 = openmc.Sphere(r=1) + s2 = openmc.Sphere(r=2, boundary_type='vacuum') + inner_sphere = openmc.Cell(name='inner sphere', fill=NaI, region=-s1) + outer_sphere = openmc.Cell(name='outer sphere', region=+s1 & -s2) + model.geometry = openmc.Geometry([inner_sphere, outer_sphere]) + + # Define settings + model.settings.run_mode = 'fixed source' + model.settings.batches = 5 + model.settings.particles = 100 + model.settings.photon_transport = True + model.settings.shared_secondary_bank = shared_secondary + model.settings.max_history_splits = 50 + model.settings.weight_window_checkpoints = { + 'surface': True, + 'collision': True, + } + model.settings.source = openmc.IndependentSource( + energy=openmc.stats.delta_function(1e6), + particle='photon' + ) + + # Define pulse-height tally + tally = openmc.Tally(name="pht tally") + tally.scores = ['pulse-height'] + cell_filter = openmc.CellFilter(inner_sphere) + energy_filter = openmc.EnergyFilter(np.linspace(0, 1_000_000, 101)) + tally.filters = [cell_filter, energy_filter] + model.tallies = [tally] + + # Define weight windows on a simple mesh covering the geometry + ww_mesh = openmc.RegularMesh() + ww_mesh.lower_left = (-2, -2, -2) + ww_mesh.upper_right = (2, 2, 2) + ww_mesh.dimension = (1, 1, 1) + + # Single energy bin for photons + e_bnds = [0.0, 2e6] + + # Uniform weight window bounds (low enough to trigger some splitting) + lower_bounds = np.array([0.01]) + + ww = openmc.WeightWindows(ww_mesh, lower_bounds, None, 5.0, e_bnds, 'photon') + model.settings.weight_windows = [ww] + + harness = PyAPITestHarness('statepoint.5.h5', model) + harness.main() diff --git a/tests/unit_tests/weightwindows/test.py b/tests/unit_tests/weightwindows/test.py index d6e509522..efa203b51 100644 --- a/tests/unit_tests/weightwindows/test.py +++ b/tests/unit_tests/weightwindows/test.py @@ -122,7 +122,8 @@ def model(): return model -def test_weightwindows(model, wws): +@pytest.mark.parametrize("shared_secondary", [False, True]) +def test_weightwindows(model, wws, shared_secondary): ww_files = ('ww_n.txt', 'ww_p.txt') cwd = Path(__file__).parent.absolute() @@ -131,6 +132,7 @@ def test_weightwindows(model, wws): with cdtemp(filepaths): # run once with variance reduction off model.settings.weight_windows_on = False + model.settings.shared_secondary_bank = shared_secondary analog_sp = model.run() os.rename(analog_sp, 'statepoint.analog.h5') @@ -223,7 +225,8 @@ def test_lower_ww_bounds_shape(): assert ww.lower_ww_bounds.shape == (2, 3, 4, 1) -def test_photon_heating(run_in_tmpdir): +@pytest.mark.parametrize("shared_secondary", [False, True]) +def test_photon_heating(run_in_tmpdir, shared_secondary): water = openmc.Material() water.add_nuclide('H1', 1.0) water.add_nuclide('O16', 2.0) @@ -246,7 +249,8 @@ def test_photon_heating(run_in_tmpdir): model.settings.run_mode = 'fixed source' model.settings.batches = 5 - model.settings.particles = 100 + model.settings.particles = 101 + model.settings.shared_secondary_bank = shared_secondary tally = openmc.Tally() tally.scores = ['heating'] @@ -260,7 +264,11 @@ def test_photon_heating(run_in_tmpdir): with openmc.StatePoint(sp_file) as sp: tally_mean = sp.tallies[tally.id].mean - # these values should be nearly identical + # Note: Our current physics model actually does allow this tally to + # occasionally go slightly negative. However, larger bugs can + # make this more common. We have selected a particle count for + # this test that happens to produce no negative tallies for both + # the shared and non-shared secondary PRNG streams. assert np.all(tally_mean >= 0) From 3c7a030d43d79a9784982bc37a1c9c87cba5a375 Mon Sep 17 00:00:00 2001 From: Hridoy Kabiraj Date: Thu, 21 May 2026 00:49:00 +0600 Subject: [PATCH 326/373] Guard average molar mass and validate materials depletion inputs (#3941) --- openmc/material.py | 13 +++++++- tests/unit_tests/test_materials.py | 49 ++++++++++++++++++++++++++++++ 2 files changed, 61 insertions(+), 1 deletion(-) diff --git a/openmc/material.py b/openmc/material.py index 86cc3d793..eded9c3fa 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -296,6 +296,8 @@ class Material(IDManagerMixin): mass += nuc.percent # Compute and return the molar mass + if moles == 0.0: + raise ValueError("Material has no nuclides; cannot compute molar mass") return mass / moles @property @@ -2287,7 +2289,7 @@ class Materials(cv.CheckedList): multigroup_fluxes: Sequence[Sequence[float]] Energy-dependent multigroup flux values, where each sublist corresponds to a specific material. Will be normalized so that it sums to 1. - energy_group_structures': Sequence[Sequence[float] | str] + energy_group_structures: Sequence[Sequence[float] | str] Energy group boundaries in [eV] or the name of the group structure. timesteps : iterable of float or iterable of tuple Array of timesteps. Note that values are not cumulative. The units are @@ -2322,6 +2324,11 @@ class Materials(cv.CheckedList): for mat in self: mat.depletable = True + if len(multigroup_fluxes) != len(self): + raise ValueError("multigroup_fluxes length must match number of materials") + if len(energy_group_structures) != len(self): + raise ValueError("energy_group_structures length must match number of materials") + chain = _get_chain(chain_file) # Create MicroXS objects for all materials @@ -2332,6 +2339,10 @@ class Materials(cv.CheckedList): for material, flux, energy in zip( self, multigroup_fluxes, energy_group_structures ): + if material.volume is None: + raise ValueError( + f"Material {material.id} has no volume; cannot deplete" + ) temperature = material.temperature or 293.6 micro_xs = openmc.deplete.MicroXS.from_multigroup_flux( energies=energy, diff --git a/tests/unit_tests/test_materials.py b/tests/unit_tests/test_materials.py index 5a382b777..6620402fd 100644 --- a/tests/unit_tests/test_materials.py +++ b/tests/unit_tests/test_materials.py @@ -1,5 +1,7 @@ from pathlib import Path +import pytest + import openmc from openmc.deplete import Chain @@ -78,3 +80,50 @@ def test_export_duplicate_materials_to_xml(run_in_tmpdir): materials_in = openmc.Materials.from_xml("materials.xml") assert len(materials_in) == 2 + + +def test_materials_deplete_length_mismatch(): + mats = openmc.Materials([openmc.Material()]) + + with pytest.raises(ValueError, match="multigroup_fluxes length"): + mats.deplete( + multigroup_fluxes=[], + energy_group_structures=["VITAMIN-J-42"], + timesteps=[1.0], + source_rates=1.0, + ) + + with pytest.raises(ValueError, match="energy_group_structures length"): + mats.deplete( + multigroup_fluxes=[[1.0]], + energy_group_structures=[], + timesteps=[1.0], + source_rates=1.0, + ) + + +def test_materials_deplete_missing_volume(monkeypatch): + mat = openmc.Material() + mat.add_nuclide("Ni58", 1.0) + mat.set_density("g/cm3", 7.87) + + mats = openmc.Materials([mat]) + + class DummySession: + def __enter__(self): + return self + + def __exit__(self, exc_type, exc, tb): + return False + + monkeypatch.setattr(openmc.lib, "TemporarySession", DummySession) + + chain = Path(__file__).parents[1] / "chain_ni.xml" + with pytest.raises(ValueError, match="has no volume"): + mats.deplete( + multigroup_fluxes=[[1.0]], + energy_group_structures=["VITAMIN-J-42"], + timesteps=[1.0], + source_rates=1.0, + chain_file=chain, + ) From 66497e76b11653554676c2ac305a14f764d82c12 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 20 May 2026 14:01:21 -0500 Subject: [PATCH 327/373] Support writing of hex elements to VTKHDF format. (#3623) Co-authored-by: Paul Romano --- docs/source/usersguide/processing.rst | 10 ++- openmc/mesh.py | 107 ++++++++++++-------------- tests/unit_tests/test_mesh.py | 45 ++++++++++- tests/unit_tests/test_mesh_hexes.exo | 1 + 4 files changed, 102 insertions(+), 61 deletions(-) create mode 120000 tests/unit_tests/test_mesh_hexes.exo diff --git a/docs/source/usersguide/processing.rst b/docs/source/usersguide/processing.rst index fe6ab0826..ed3e8564a 100644 --- a/docs/source/usersguide/processing.rst +++ b/docs/source/usersguide/processing.rst @@ -97,7 +97,15 @@ VTK Mesh File Generation ------------------------ VTK files of OpenMC meshes can be created using the -:meth:`openmc.Mesh.write_data_to_vtk` method. Data can be applied to the +:meth:`openmc.Mesh.write_data_to_vtk` method. This method supports several VTK +formats depending on the mesh type. Structured meshes +(:class:`~openmc.RegularMesh`, :class:`~openmc.RectilinearMesh`, +:class:`~openmc.CylindricalMesh`, and :class:`~openmc.SphericalMesh`) can be +exported to legacy VTK format (``.vtk``). The :class:`~openmc.UnstructuredMesh` +class supports VTK unstructured grid formats (``.vtu``) as well as an HDF5-based +format (``.vtkhdf``) that does not require the ``vtk`` module to write. + +Data can be applied to the elements of the resulting mesh from mesh filter objects. This data can be provided either as a flat array or, in the case of structured meshes (:class:`~openmc.RegularMesh`, :class:`~openmc.RectilinearMesh`, diff --git a/openmc/mesh.py b/openmc/mesh.py index 4129913d8..61effd850 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -2738,7 +2738,8 @@ class UnstructuredMesh(MeshBase): _UNSUPPORTED_ELEM = -1 _LINEAR_TET = 0 _LINEAR_HEX = 1 - _VTK_TETRA = 10 + _VTK_TET = 10 + _VTK_HEX = 12 def __init__(self, filename: PathLike, library: str, mesh_id: int | None = None, name: str = '', length_multiplier: float = 1.0, @@ -3049,7 +3050,9 @@ class UnstructuredMesh(MeshBase): n_skipped += 1 continue else: - raise RuntimeError(f"Invalid element type {elem_type} found") + raise RuntimeError( + f"Invalid element type {elem_type} found in mesh {self.id}" + ) for i, c in enumerate(conn): if c == -1: @@ -3106,35 +3109,42 @@ class UnstructuredMesh(MeshBase): datasets: dict | None = None, volume_normalization: bool = True, ): - def append_dataset(dset, array): - """Convenience function to append data to an HDF5 dataset""" - origLen = dset.shape[0] - dset.resize(origLen + array.shape[0], axis=0) - dset[origLen:] = array + # This writer supports linear tetrahedra and linear hexahedra elements + conn_list = [] # flattened connectivity ids + cell_sizes = [] # number of points per cell + vtk_types = [] # VTK cell types per cell (uint8) + n_skipped = 0 - if self.library != "moab": - raise NotImplementedError("VTKHDF output is only supported for MOAB meshes") - - # the self.connectivity contains arrays of length 8 to support hex - # elements as well, in the case of tetrahedra mesh elements, the - # last 4 values are -1 and are removed - trimmed_connectivity = [] - for cell in self.connectivity: - # Find the index of the first -1 value, if any - first_negative_index = np.where(cell == -1)[0] - if first_negative_index.size > 0: - # Slice the array up to the first -1 value - trimmed_connectivity.append(cell[: first_negative_index[0]]) + for conn, etype in zip(self.connectivity, self.element_types): + if etype == self._LINEAR_TET: + ids = conn[:4] + vtk_types.append(self._VTK_TET) + elif etype == self._LINEAR_HEX: + ids = conn[:8] + vtk_types.append(self._VTK_HEX) + elif etype == self._UNSUPPORTED_ELEM: + n_skipped += 1 + continue else: - # No -1 values, append the whole cell - trimmed_connectivity.append(cell) - trimmed_connectivity = np.array(trimmed_connectivity, dtype="int32").flatten() + raise RuntimeError( + f"Invalid element type {etype} found in mesh {self.id}" + ) + conn_list.extend(ids.tolist()) + cell_sizes.append(len(ids)) - # MOAB meshes supports tet elements only so we know it has 4 points per cell - points_per_cell = 4 + if n_skipped > 0: + warnings.warn( + f"{n_skipped} elements were not written because " + "they are not of type linear tet/hex" + ) - # offsets are the indices of the first point of each cell in the array of points - offsets = np.arange(0, self.n_elements * points_per_cell + 1, points_per_cell) + connectivity = np.asarray(conn_list, dtype=np.int64) + + # Offsets must be length (numCells + 1) with a leading 0 and + # cumulative end-indices thereafter, per VTK's layout + cell_sizes_arr = np.asarray(cell_sizes, dtype=np.int64) + offsets = np.zeros(cell_sizes_arr.size + 1, dtype=np.int64) + np.cumsum(cell_sizes_arr, out=offsets[1:]) for name, data in datasets.items(): if data.shape != self.dimension: @@ -3156,42 +3166,27 @@ class UnstructuredMesh(MeshBase): dtype=h5py.string_dtype("ascii", len(ascii_type)), ) - # create hdf5 file structure - root.create_dataset("NumberOfPoints", (0,), maxshape=(None,), dtype="i8") - root.create_dataset("Types", (0,), maxshape=(None,), dtype="uint8") - root.create_dataset("Points", (0, 3), maxshape=(None, 3), dtype="f") - root.create_dataset( - "NumberOfConnectivityIds", (0,), maxshape=(None,), dtype="i8" - ) - root.create_dataset("NumberOfCells", (0,), maxshape=(None,), dtype="i8") - root.create_dataset("Offsets", (0,), maxshape=(None,), dtype="i8") - root.create_dataset("Connectivity", (0,), maxshape=(None,), dtype="i8") + # Create HDF5 file structure compliant with VTKHDF UnstructuredGrid + n_points = int(len(self.vertices)) + n_cells = int(len(cell_sizes)) + n_conn_ids = int(len(connectivity)) - append_dataset(root["NumberOfPoints"], np.array([len(self.vertices)])) - append_dataset(root["Points"], self.vertices) - append_dataset( - root["NumberOfConnectivityIds"], - np.array([len(trimmed_connectivity)]), - ) - append_dataset(root["Connectivity"], trimmed_connectivity) - append_dataset(root["NumberOfCells"], np.array([self.n_elements])) - append_dataset(root["Offsets"], offsets) - - append_dataset( - root["Types"], np.full(self.n_elements, self._VTK_TETRA, dtype="uint8") - ) + root.create_dataset("NumberOfPoints", data=(n_points,), dtype="i8") + root.create_dataset("NumberOfCells", data=(n_cells,), dtype="i8") + root.create_dataset("NumberOfConnectivityIds", data=(n_conn_ids,), dtype="i8") + root.create_dataset("Points", data=self.vertices.astype(np.float64, copy=False), dtype="f8") + root.create_dataset("Types", data=np.asarray(vtk_types, dtype=np.uint8), dtype="uint8") + root.create_dataset("Offsets", data=offsets.astype("i8"), dtype="i8") + root.create_dataset("Connectivity", data=connectivity.astype("i8"), dtype="i8") cell_data_group = root.create_group("CellData") for name, data in datasets.items(): - - cell_data_group.create_dataset( - name, (0,), maxshape=(None,), dtype="float64", chunks=True - ) - if volume_normalization: data /= self.volumes - append_dataset(cell_data_group[name], data) + cell_data_group.create_dataset( + name, data=data, dtype="float64", chunks=True + ) @classmethod def from_hdf5(cls, group: h5py.Group, mesh_id: int, name: str): diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index 0b28bdfbe..85cb68a83 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -490,13 +490,28 @@ def test_umesh(run_in_tmpdir, simple_umesh, export_type): simple_umesh.write_data_to_vtk(datasets={'mean': ref_data[:-2]}, filename=filename) -@pytest.mark.skipif(not openmc.lib._dagmc_enabled(), reason="DAGMC not enabled.") -def test_write_vtkhdf(request, run_in_tmpdir): +vtkhdf_tests = [ + ( + Path("test_mesh_dagmc_tets.vtk"), + "moab" + ), + ( + Path("test_mesh_hexes.exo"), + "libmesh" + ) +] +@pytest.mark.parametrize('mesh_file, mesh_library', vtkhdf_tests) +def test_write_vtkhdf(mesh_file, mesh_library, request, run_in_tmpdir): """Performs a minimal UnstructuredMesh simulation, reads in the resulting statepoint file and writes the mesh data to vtk and vtkhdf files. It is necessary to read in the unstructured mesh from a statepoint file to ensure it has all the required attributes """ + if mesh_library == 'moab' and not openmc.lib._dagmc_enabled(): + pytest.skip("DAGMC not enabled.") + if mesh_library == 'libmesh' and not openmc.lib._libmesh_enabled(): + pytest.skip("LibMesh not enabled.") + model = openmc.Model() surf1 = openmc.Sphere(r=1000.0, boundary_type="vacuum") @@ -504,8 +519,8 @@ def test_write_vtkhdf(request, run_in_tmpdir): model.geometry = openmc.Geometry([cell1]) umesh = openmc.UnstructuredMesh( - request.path.parent / "test_mesh_dagmc_tets.vtk", - "moab", + request.path.parent / mesh_file, + mesh_library, mesh_id = 1 ) mesh_filter = openmc.MeshFilter(umesh) @@ -514,6 +529,8 @@ def test_write_vtkhdf(request, run_in_tmpdir): mesh_tally = openmc.Tally(name="test_tally") mesh_tally.filters = [mesh_filter] mesh_tally.scores = ["flux"] + if mesh_library == "libmesh": + mesh_tally.estimator = "collision" model.tallies = [mesh_tally] @@ -556,6 +573,26 @@ def test_write_vtkhdf(request, run_in_tmpdir): with h5py.File("test_mesh.vtkhdf", "r"): ... + import vtk + reader = vtk.vtkHDFReader() + reader.SetFileName("test_mesh.vtkhdf") + reader.Update() + + # Get mean from file and make sure it matches original data + num_elements = reader.GetOutput().GetNumberOfCells() + assert num_elements == umesh_from_sp.n_elements + + num_vertices = reader.GetOutput().GetNumberOfPoints() + assert num_vertices == umesh_from_sp.vertices.shape[0] + + arr = reader.GetOutput().GetCellData().GetArray("mean") + mean = np.array([arr.GetTuple1(i) for i in range(my_tally.mean.size)]) + np.testing.assert_almost_equal(mean, my_tally.mean.flatten()/umesh_from_sp.volumes) + + arr = reader.GetOutput().GetCellData().GetArray("std_dev") + std_dev = np.array([arr.GetTuple1(i) for i in range(my_tally.std_dev.size)]) + np.testing.assert_almost_equal(std_dev, my_tally.std_dev.flatten()/umesh_from_sp.volumes) + def test_mesh_get_homogenized_materials(): """Test the get_homogenized_materials method""" diff --git a/tests/unit_tests/test_mesh_hexes.exo b/tests/unit_tests/test_mesh_hexes.exo new file mode 120000 index 000000000..272da92a4 --- /dev/null +++ b/tests/unit_tests/test_mesh_hexes.exo @@ -0,0 +1 @@ +../regression_tests/unstructured_mesh/test_mesh_hexes.exo \ No newline at end of file From 7d09a12606850b37d57cb61372ad2edc4ed327c6 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Wed, 20 May 2026 16:43:21 -0500 Subject: [PATCH 328/373] DAGMC Cell Override Updates (#3888) Co-authored-by: Claude Sonnet 4.6 Co-authored-by: Paul Romano --- docs/source/io_formats/geometry.rst | 61 +++++-- include/openmc/cell.h | 24 +++ include/openmc/dagmc.h | 19 +- openmc/dagmc.py | 230 ++++++++++++++---------- openmc/model/model.py | 2 + src/cell.cpp | 94 ++++++---- src/dagmc.cpp | 227 +++++++++++++++++++----- tests/unit_tests/dagmc/test_model.py | 253 +++++++++++++++++++-------- tests/unit_tests/test_cell.py | 43 +++++ 9 files changed, 689 insertions(+), 264 deletions(-) diff --git a/docs/source/io_formats/geometry.rst b/docs/source/io_formats/geometry.rst index cef3bb79c..60ff0afae 100644 --- a/docs/source/io_formats/geometry.rst +++ b/docs/source/io_formats/geometry.rst @@ -406,24 +406,55 @@ Each ```` element can have the following attributes or sub-eleme *Default*: None - :material_overrides: - This element contains information on material overrides to be applied to the - DAGMC universe. It has the following attributes and sub-elements: + :cell: + Zero or more ```` sub-elements may appear to override properties of + individual DAGMC volumes. Each ```` element supports the following + attributes and sub-elements: - :cell: - Material override information for a single cell. It contains the following - attributes and sub-elements: + :id: + The integer cell ID in the DAGMC geometry to override. Required. - :id: - The cell ID in the DAGMC geometry for which the material override will - apply. + :name: + An optional string label for the cell. - :materials: - A list of material IDs that will apply to instances of the cell. If the - list contains only one ID, it will replace the original material - assignment of all instances of the DAGMC cell. If the list contains more - than one material, each material ID of the list will be assigned to the - various instances of the DAGMC cell. + *Default*: None + + :material: + The material ID to assign to this cell. Use ``void`` for vacuum. Multiple + space-separated IDs may be given to specify a distribmat (distributed + material) assignment. Required. + + :temperature: + Temperature(s) in [K] to assign to the cell. Must be ≥ 0. Multiple + space-separated values may be given. + + *Default*: None + + :density: + Density in [g/cm³] to assign to the cell. Must be > 0. Requires a non-void + material fill. Multiple space-separated values may be given. + + *Default*: None + + :volume: + Volume of the cell in [cm³]. + + .. note:: DAGMC can compute cell volumes exactly from the triangulated + mesh surfaces. Specifying a manual volume risks inconsistency + with that capability. + + *Default*: None + + The following standard ```` attributes are **not** supported inside + ```` and will raise an error if present: ``region``, + ``fill``, ``universe``, ``translation``, ``rotation``. + + .. deprecated:: + The ```` sub-element (containing ```` + children with ````) is deprecated. A deprecation warning is + emitted and the overrides are converted to the ```` format at parse + time. It is an error to specify both ```` and + ```` sub-elements on the same ````. *Default*: None diff --git a/include/openmc/cell.h b/include/openmc/cell.h index 26c34ebd4..1a27ad516 100644 --- a/include/openmc/cell.h +++ b/include/openmc/cell.h @@ -145,6 +145,30 @@ private: bool simple_; //!< Does the region contain only intersections? }; +//============================================================================== +// XML parsing helpers for nodes +//============================================================================== + +//! Parse material IDs from a XML node. +//! \param node XML node containing a "material" attribute or child element +//! \param cell_id Cell ID used in error messages +//! \return Vector of material IDs (MATERIAL_VOID for "void") +vector parse_cell_material_xml(pugi::xml_node node, int32_t cell_id); + +//! Parse temperatures in [K] from a XML node. +//! Validates that all values are non-negative and the list is non-empty. +//! \param node XML node containing a "temperature" attribute or child element +//! \param cell_id Cell ID used in error messages +//! \return Vector of temperatures in [K] +vector parse_cell_temperature_xml(pugi::xml_node node, int32_t cell_id); + +//! Parse densities in [g/cm³] from a XML node. +//! Validates that all values are positive and the list is non-empty. +//! \param node XML node containing a "density" attribute or child element +//! \param cell_id Cell ID used in error messages +//! \return Vector of densities in [g/cm³] +vector parse_cell_density_xml(pugi::xml_node node, int32_t cell_id); + //============================================================================== class Cell { diff --git a/include/openmc/dagmc.h b/include/openmc/dagmc.h index 0e27402a1..858636c0b 100644 --- a/include/openmc/dagmc.h +++ b/include/openmc/dagmc.h @@ -94,6 +94,10 @@ private: class DAGUniverse : public Universe { public: + using MaterialOverrides = std::unordered_map>; + using TemperatureOverrides = std::unordered_map>; + using DensityOverrides = std::unordered_map>; + explicit DAGUniverse(pugi::xml_node node); //! Create a new DAGMC universe @@ -112,6 +116,9 @@ public: //! Initialize the DAGMC accel. data structures, indices, material //! assignments, etc. void initialize(); + void initialize(const MaterialOverrides& material_overrides, + const TemperatureOverrides& temperature_overrides, + const DensityOverrides& density_overrides = {}); //! Reads UWUW materials and returns an ID map void read_uwuw_materials(); @@ -146,7 +153,8 @@ public: //! Assign a material overriding normal assignement to a cell //! \param[in] c The OpenMC cell to which the material is assigned - void override_assign_material(std::unique_ptr& c) const; + void override_assign_material(std::unique_ptr& c, + const MaterialOverrides& material_overrides) const; //! Return the index into the model cells vector for a given DAGMC volume //! handle in the universe @@ -187,7 +195,9 @@ private: void set_id(); //!< Deduce the universe id from model::universes void init_dagmc(); //!< Create and initialise DAGMC pointer void init_metadata(); //!< Create and initialise dagmcMetaData pointer - void init_geometry(); //!< Create cells and surfaces from DAGMC entities + void init_geometry(const MaterialOverrides& material_overrides, + const TemperatureOverrides& temperature_overrides, + const DensityOverrides& density_overrides); std::string filename_; //!< Name of the DAGMC file used to create this universe @@ -201,11 +211,6 @@ private: //!< generate new material IDs for the universe bool has_graveyard_; //!< Indicates if the DAGMC geometry has a "graveyard" //!< volume - std::unordered_map> - material_overrides_; //!< Map of material overrides - //!< keys correspond to the DAGMCCell id - //!< values are a list of material ids used - //!< for the override }; //============================================================================== diff --git a/openmc/dagmc.py b/openmc/dagmc.py index fd4258225..75ead5e43 100644 --- a/openmc/dagmc.py +++ b/openmc/dagmc.py @@ -36,12 +36,6 @@ class DAGMCUniverse(openmc.UniverseBase): auto_mat_ids : bool Set IDs automatically on initialization (True) or report overlaps in ID space between OpenMC and UWUW materials (False) - material_overrides : dict, optional - A dictionary of material overrides. The keys are material name strings - and the values are Iterables of openmc.Material objects. If a material - name is found in the DAGMC file, the material will be replaced with the - openmc.Material object in the value. - Attributes ---------- id : int @@ -78,15 +72,6 @@ class DAGMCUniverse(openmc.UniverseBase): The number of surfaces in the model. .. versionadded:: 0.13.2 - material_overrides : dict - A dictionary of material overrides. Keys are cell IDs; values are - iterables of :class:`openmc.Material` objects. The material assignment - of each DAGMC cell ID key will be replaced with the - :class:`~openmc.Material` object in the value. If the value contains - multiple :class:`~openmc.Material` objects, each Material in the list - will be assigned to the corresponding instance of the cell. - - .. versionadded:: 0.15.1 """ def __init__(self, @@ -94,16 +79,12 @@ class DAGMCUniverse(openmc.UniverseBase): universe_id=None, name='', auto_geom_ids=False, - auto_mat_ids=False, - material_overrides=None): + auto_mat_ids=False): super().__init__(universe_id, name) # Initialize class attributes self.filename = filename self.auto_geom_ids = auto_geom_ids self.auto_mat_ids = auto_mat_ids - self._material_overrides = {} - if material_overrides is not None: - self.material_overrides = material_overrides def __repr__(self): string = super().__repr__() @@ -130,47 +111,17 @@ class DAGMCUniverse(openmc.UniverseBase): @property def material_overrides(self): - return self._material_overrides + raise AttributeError( + "DAGMCUniverse.material_overrides has been removed. Use " + "DAGMCCell objects added via add_cell() to manage per-cell " + "material assignments.") @material_overrides.setter def material_overrides(self, val): - cv.check_type('material overrides', val, Mapping) - for key, value in val.items(): - self.add_material_override(key, value) - - def replace_material_assignment(self, material_name: str, material: openmc.Material): - """Replace a material assignment within the DAGMC universe. - - Replace the material assignment of all cells filled with a material in - the DAGMC universe. The universe must be synchronized in an initialized - Model (see :meth:`~openmc.DAGMCUniverse.sync_dagmc_cells`) before - calling this method. - - .. versionadded:: 0.15.1 - - Parameters - ---------- - material_name : str - Material name to replace - material : openmc.Material - Material to replace the material_name with - - """ - if material_name not in self.material_names: - raise ValueError( - f"No material with name '{material_name}' found in the DAGMC universe") - - if not self.cells: - raise RuntimeError("This DAGMC universe has not been synchronized " - "on an initialized Model.") - - for cell in self.cells.values(): - if cell.fill is None: - continue - if isinstance(cell.fill, openmc.Iterable): - cell.fill = list(map(lambda x: material if x.name == material_name else x, cell.fill)) - else: - cell.fill = material if cell.fill.name == material_name else cell.fill + raise AttributeError( + "DAGMCUniverse.material_overrides has been removed. Use " + "DAGMCCell objects added via add_cell() to manage per-cell " + "material assignments.") def add_material_override(self, key, overrides=None): """Add a material override to the universe. @@ -201,7 +152,10 @@ class DAGMCUniverse(openmc.UniverseBase): if key not in self.cells: raise ValueError(f"Cell ID '{key}' not found in DAGMC universe") - self._material_overrides[key] = overrides + if len(overrides) == 1: + self.cells[key].fill = overrides[0] + else: + self.cells[key].fill = list(overrides) @property def auto_geom_ids(self): @@ -290,12 +244,6 @@ class DAGMCUniverse(openmc.UniverseBase): memo.add(self) - # Ensure that the material overrides are up-to-date - for cell in self.cells.values(): - if cell.fill is None: - continue - self.add_material_override(cell, cell.fill) - # Set xml element values dagmc_element = ET.Element('dagmc_universe') dagmc_element.set('id', str(self.id)) @@ -307,17 +255,10 @@ class DAGMCUniverse(openmc.UniverseBase): if self.auto_mat_ids: dagmc_element.set('auto_mat_ids', 'true') dagmc_element.set('filename', str(self.filename)) - if self._material_overrides: - mat_element = ET.Element('material_overrides') - for key in self._material_overrides: - cell_overrides = ET.Element('cell_override') - cell_overrides.set("id", str(key)) - material_element = ET.Element('material_ids') - material_element.text = ' '.join( - str(t.id) for t in self._material_overrides[key]) - cell_overrides.append(material_element) - mat_element.append(cell_overrides) - dagmc_element.append(mat_element) + if self.cells: + for cell in self.cells.values(): + cell_element = cell.create_xml_subelement(xml_element, memo) + dagmc_element.append(cell_element) xml_element.append(dagmc_element) def bounding_region( @@ -442,7 +383,7 @@ class DAGMCUniverse(openmc.UniverseBase): return out @classmethod - def from_xml_element(cls, elem, mats = None): + def from_xml_element(cls, elem, mats=None): """Generate DAGMC universe from XML element Parameters @@ -471,21 +412,56 @@ class DAGMCUniverse(openmc.UniverseBase): out.auto_geom_ids = bool(get_text(elem, "auto_geom_ids")) out.auto_mat_ids = bool(get_text(elem, "auto_mat_ids")) - el_mat_override = elem.find('material_overrides') - if el_mat_override is not None: - if mats is None: - raise ValueError("Material overrides found in DAGMC universe " - "but no materials were provided to populate " - "the mapping.") - out._material_overrides = {} - for elem in el_mat_override.findall('cell_override'): - cell_id = int(get_text(elem, 'id')) - mat_ids = get_elem_list(elem, "material_ids", str) or [] - mat_objs = [mats[mat_id] for mat_id in mat_ids] - out._material_overrides[cell_id] = mat_objs + has_overrides = elem.find('material_overrides') is not None + has_cells = elem.find('cell') is not None + + if has_overrides and has_cells: + raise ValueError( + "DAGMCUniverse cannot specify both and " + " sub-elements. Use elements only.") + + if has_overrides: + warnings.warn( + "DAGMCUniverse is deprecated and will be " + "removed in a future version. Use nested elements " + "instead.", DeprecationWarning, stacklevel=2) + out._parse_legacy_material_overrides(elem, mats) + elif has_cells: + out._parse_cell_overrides(elem, mats) return out + def _parse_legacy_material_overrides(self, elem, mats): + """Parse the deprecated XML format and populate + the universe with equivalent DAGMCCell objects.""" + if mats is None: + raise ValueError( + "DAGMC material overrides found but no materials were " + "provided to populate the mapping.") + mo_elem = elem.find('material_overrides') + for co_elem in mo_elem.findall('cell_override'): + cell_id = int(get_text(co_elem, 'id')) + mat_ids = co_elem.find('material_ids').text.split() + fill_objs = [mats[mid] for mid in mat_ids] + fill = fill_objs[0] if len(fill_objs) == 1 else fill_objs + if cell_id in self.cells: + raise ValueError( + f"Duplicate DAGMC cell override specified for cell {cell_id}.") + self.add_cell(DAGMCCell(cell_id=cell_id, fill=fill)) + + def _parse_cell_overrides(self, elem, mats): + if mats is None: + raise ValueError("DAGMC cell overrides found in DAGMC universe but " + "no materials were provided to populate the " + "mapping.") + + for cell_elem in elem.findall('cell'): + cell_id = int(get_text(cell_elem, 'id')) + if cell_id in self.cells: + raise ValueError( + f"Duplicate DAGMC cell override specified for cell {cell_id}.") + DAGMCCell.from_xml_element(cell_elem, mats, self) + def _partial_deepcopy(self): """Clone all of the openmc.DAGMCUniverse object's attributes except for its cells, as they are copied within the clone function. This should @@ -565,7 +541,13 @@ class DAGMCUniverse(openmc.UniverseBase): fill = [mats_per_id[mat.id] for mat in dag_cell.fill if mat] else: fill = mats_per_id[dag_cell.fill.id] if dag_cell.fill else None - self.add_cell(openmc.DAGMCCell(cell_id=dag_cell_id, fill=fill)) + name = dag_cell.name + if dag_cell_id in self._cells: + self._cells[dag_cell_id].name = name + self._cells[dag_cell_id].fill = fill + else: + self.add_cell( + openmc.DAGMCCell(cell_id=dag_cell_id, name=name, fill=fill)) @add_plot_params def plot(self, *args, **kwargs): @@ -594,6 +576,14 @@ class DAGMCCell(openmc.Cell): DAG_parent_universe : int The parent universe of the cell. + Notes + ----- + DAGMC geometries are composed of triangulated surfaces, which means cell + volumes can in principle be computed exactly (e.g. via mesh-based + integration). Manually specifying :attr:`volume` overrides any such + calculation and may introduce inconsistencies if the value does not + accurately reflect the true geometric volume. + """ def __init__(self, cell_id=None, name='', fill=None): super().__init__(cell_id, name, fill, None) @@ -625,8 +615,62 @@ class DAGMCCell(openmc.Cell): raise TypeError("plot is not available for DAGMC cells.") def create_xml_subelement(self, xml_element, memo=None): - raise TypeError("create_xml_subelement is not available for DAGMC cells.") + if self.fill_type not in ('void', 'material', 'distribmat'): + raise TypeError("DAGMC cell overrides currently only support " + "material fills.") + if self.temperature is not None and self.fill_type not in ( + 'material', 'distribmat' + ): + raise TypeError("DAGMC cell temperature overrides require a " + "material fill.") + if self.density is not None and self.fill_type not in ('material', 'distribmat'): + raise TypeError("DAGMC cell density overrides require a " + "material fill.") + if any(getattr(self, attr) is not None for attr in ('translation', 'rotation')): + raise TypeError("DAGMC cell overrides do not support translation " + "or rotation.") + return super().create_xml_subelement(xml_element, memo) @classmethod - def from_xml_element(cls, elem, surfaces, materials, get_universe): - raise TypeError("from_xml_element is not available for DAGMC cells.") + def from_xml_element(cls, elem, mats, universe): + """Generate a DAGMCCell from an XML override element. + + Parameters + ---------- + elem : lxml.etree._Element + `` element containing a DAGMC cell property override + mats : dict + Dictionary mapping material ID strings to :class:`openmc.Material` + instances + universe : DAGMCUniverse + Universe to add the parsed cell to. + + Returns + ------- + DAGMCCell + DAGMCCell instance + """ + if not isinstance(universe, DAGMCUniverse): + raise TypeError( + f"universe must be a DAGMCUniverse instance, " + f"got {type(universe).__name__}.") + + cell_id = int(get_text(elem, 'id')) + + # Validate attributes that are unsupported for DAGMC cell overrides + for tag in ('region', 'fill', 'universe'): + if get_text(elem, tag) is not None: + raise ValueError( + f"DAGMC cell {cell_id} override cannot specify '{tag}'.") + for tag in ('translation', 'rotation'): + if get_text(elem, tag) is not None: + raise ValueError( + f"DAGMC cell {cell_id} override does not support " + f"'{tag}'.") + if get_elem_list(elem, 'material', str) is None: + raise ValueError( + f"DAGMC cell {cell_id} must specify a material override.") + + return super().from_xml_element( + elem, surfaces={}, materials=mats, + get_universe=lambda _: universe) diff --git a/openmc/model/model.py b/openmc/model/model.py index c9a24b8b3..11c26d4e7 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -467,6 +467,8 @@ class Model: This method iterates over all DAGMC universes in the geometry and synchronizes their cells with the current material assignments. Requires that the model has been initialized via :meth:`Model.init_lib`. + Synchronized DAGMC cells can then be edited and exported as nested + `` overrides inside each `` element. .. versionadded:: 0.15.1 diff --git a/src/cell.cpp b/src/cell.cpp index ebe28c3d2..06bc29a66 100644 --- a/src/cell.cpp +++ b/src/cell.cpp @@ -340,6 +340,63 @@ void Cell::to_hdf5(hid_t cell_group) const close_group(group); } +//============================================================================== +// XML parsing helpers for nodes +//============================================================================== + +vector parse_cell_material_xml(pugi::xml_node node, int32_t cell_id) +{ + vector mats { + get_node_array(node, "material", true)}; + if (mats.empty()) { + fatal_error(fmt::format( + "An empty material element was specified for cell {}", cell_id)); + } + vector material; + material.reserve(mats.size()); + for (const auto& mat : mats) { + if (mat == "void") { + material.push_back(MATERIAL_VOID); + } else { + material.push_back(std::stoi(mat)); + } + } + return material; +} + +vector parse_cell_temperature_xml(pugi::xml_node node, int32_t cell_id) +{ + auto temperatures = get_node_array(node, "temperature"); + if (temperatures.empty()) { + fatal_error(fmt::format( + "An empty temperature element was specified for cell {}", cell_id)); + } + for (auto T : temperatures) { + if (T < 0) { + fatal_error(fmt::format( + "Cell {} was specified with a negative temperature", cell_id)); + } + } + return temperatures; +} + +vector parse_cell_density_xml(pugi::xml_node node, int32_t cell_id) +{ + auto densities = get_node_array(node, "density"); + if (densities.empty()) { + fatal_error(fmt::format( + "An empty density element was specified for cell {}", cell_id)); + } + for (auto rho : densities) { + if (rho <= 0) { + fatal_error(fmt::format( + "Cell {} was specified with a density less than or equal to zero", + cell_id)); + } + } + return densities; +} + //============================================================================== // CSGCell implementation //============================================================================== @@ -390,26 +447,12 @@ CSGCell::CSGCell(pugi::xml_node cell_node) // universe), more than one material (distribmats), and some materials may // be "void". if (material_present) { - vector mats { - get_node_array(cell_node, "material", true)}; - if (mats.size() > 0) { - material_.reserve(mats.size()); - for (std::string mat : mats) { - if (mat.compare("void") == 0) { - material_.push_back(MATERIAL_VOID); - } else { - material_.push_back(std::stoi(mat)); - } - } - } else { - fatal_error(fmt::format( - "An empty material element was specified for cell {}", id_)); - } + material_ = parse_cell_material_xml(cell_node, id_); } // Read the temperature element which may be distributed like materials. if (check_for_node(cell_node, "temperature")) { - sqrtkT_ = get_node_array(cell_node, "temperature"); + sqrtkT_ = parse_cell_temperature_xml(cell_node, id_); sqrtkT_.shrink_to_fit(); // Make sure this is a material-filled cell. @@ -420,14 +463,6 @@ CSGCell::CSGCell(pugi::xml_node cell_node) id_)); } - // Make sure all temperatures are non-negative. - for (auto T : sqrtkT_) { - if (T < 0) { - fatal_error(fmt::format( - "Cell {} was specified with a negative temperature", id_)); - } - } - // Convert to sqrt(k*T). for (auto& T : sqrtkT_) { T = std::sqrt(K_BOLTZMANN * T); @@ -440,7 +475,7 @@ CSGCell::CSGCell(pugi::xml_node cell_node) // Note: calculating the actual density multiplier is deferred until materials // are finalized. density_mult_ contains the true density in the meantime. if (check_for_node(cell_node, "density")) { - density_mult_ = get_node_array(cell_node, "density"); + density_mult_ = parse_cell_density_xml(cell_node, id_); density_mult_.shrink_to_fit(); // Make sure this is a material-filled cell. @@ -461,15 +496,6 @@ CSGCell::CSGCell(pugi::xml_node cell_node) id_)); } } - - // Make sure all densities are non-negative and greater than zero. - for (auto rho : density_mult_) { - if (rho <= 0) { - fatal_error(fmt::format( - "Cell {} was specified with a density less than or equal to zero", - id_)); - } - } } // Read the region specification. diff --git a/src/dagmc.cpp b/src/dagmc.cpp index 571182fa6..a5cc71b52 100644 --- a/src/dagmc.cpp +++ b/src/dagmc.cpp @@ -50,6 +50,10 @@ namespace openmc { DAGUniverse::DAGUniverse(pugi::xml_node node) { + MaterialOverrides material_overrides; + TemperatureOverrides temperature_overrides; + DensityOverrides density_overrides; + if (check_for_node(node, "id")) { id_ = std::stoi(get_node_value(node, "id")); } else { @@ -76,24 +80,77 @@ DAGUniverse::DAGUniverse(pugi::xml_node node) adjust_material_ids_ = get_node_value_bool(node, "auto_mat_ids"); } - // get material assignment overloading - if (check_for_node(node, "material_overrides")) { - auto mat_node = node.child("material_overrides"); - // loop over all subelements (each subelement corresponds to a material) - for (pugi::xml_node cell_node : mat_node.children("cell_override")) { - // Store assignment reference name - int32_t ref_assignment = std::stoi(get_node_value(cell_node, "id")); + // Get material assignment overrides from nested DAGMC cell elements. + if (node.child("cell")) { + for (pugi::xml_node cell_node : node.children("cell")) { + if (!check_for_node(cell_node, "id")) { + fatal_error( + "Must specify id for each DAGMC cell override in ."); + } - // Get mat name for each assignement instances - vector instance_mats = - get_node_array(cell_node, "material_ids"); + int32_t cell_id = std::stoi(get_node_value(cell_node, "id")); - // Store mat name for each instances - material_overrides_.emplace(ref_assignment, instance_mats); + if (check_for_node(cell_node, "region")) { + fatal_error(fmt::format( + "DAGMC cell {} override cannot specify a region.", cell_id)); + } + if (check_for_node(cell_node, "fill")) { + fatal_error(fmt::format( + "DAGMC cell {} override currently only supports material fills.", + cell_id)); + } + if (check_for_node(cell_node, "universe")) { + fatal_error(fmt::format( + "DAGMC cell {} override cannot specify a universe.", cell_id)); + } + if (check_for_node(cell_node, "translation") || + check_for_node(cell_node, "rotation")) { + fatal_error(fmt::format( + "DAGMC cell {} override does not support translation or rotation.", + cell_id)); + } + if (!check_for_node(cell_node, "material")) { + fatal_error(fmt::format( + "DAGMC cell {} override must specify material.", cell_id)); + } + + auto inserted = material_overrides.emplace( + cell_id, parse_cell_material_xml(cell_node, cell_id)); + if (!inserted.second) { + fatal_error(fmt::format( + "Duplicate DAGMC cell override specified for cell {}", cell_id)); + } + + if (check_for_node(cell_node, "temperature")) { + temperature_overrides.emplace( + cell_id, parse_cell_temperature_xml(cell_node, cell_id)); + } + + if (check_for_node(cell_node, "density")) { + density_overrides.emplace( + cell_id, parse_cell_density_xml(cell_node, cell_id)); + } + } + } else if (check_for_node(node, "material_overrides")) { + if (node.child("cell")) { + fatal_error("DAGMCUniverse cannot specify both and " + " sub-elements. Use elements only."); + } + warning("DAGMCUniverse is deprecated. Use nested " + " elements under instead."); + for (pugi::xml_node co : + node.child("material_overrides").children("cell_override")) { + int32_t cell_id = std::stoi(get_node_value(co, "id")); + std::istringstream iss(co.child("material_ids").text().get()); + vector mats; + for (std::string s; iss >> s;) { + mats.push_back(s == "void" ? MATERIAL_VOID : std::stoi(s)); + } + material_overrides.emplace(cell_id, mats); } } - initialize(); + initialize(material_overrides, temperature_overrides, density_overrides); } DAGUniverse::DAGUniverse( @@ -110,9 +167,12 @@ DAGUniverse::DAGUniverse(std::shared_ptr dagmc_ptr, : dagmc_instance_(dagmc_ptr), filename_(filename), adjust_geometry_ids_(auto_geom_ids), adjust_material_ids_(auto_mat_ids) { + MaterialOverrides material_overrides; + TemperatureOverrides temperature_overrides; + DensityOverrides density_overrides; set_id(); init_metadata(); - init_geometry(); + init_geometry(material_overrides, temperature_overrides, density_overrides); } void DAGUniverse::set_id() @@ -130,6 +190,15 @@ void DAGUniverse::set_id() } void DAGUniverse::initialize() +{ + MaterialOverrides material_overrides; + TemperatureOverrides temperature_overrides; + initialize(material_overrides, temperature_overrides); +} + +void DAGUniverse::initialize(const MaterialOverrides& material_overrides, + const TemperatureOverrides& temperature_overrides, + const DensityOverrides& density_overrides) { #ifdef OPENMC_UWUW_ENABLED // read uwuw materials from the .h5m file if present @@ -140,7 +209,7 @@ void DAGUniverse::initialize() init_metadata(); - init_geometry(); + init_geometry(material_overrides, temperature_overrides, density_overrides); } void DAGUniverse::init_dagmc() @@ -176,7 +245,9 @@ void DAGUniverse::init_metadata() MB_CHK_ERR_CONT(rval); } -void DAGUniverse::init_geometry() +void DAGUniverse::init_geometry(const MaterialOverrides& material_overrides, + const TemperatureOverrides& temperature_overrides, + const DensityOverrides& density_overrides) { moab::ErrorCode rval; @@ -202,6 +273,9 @@ void DAGUniverse::init_geometry() : dagmc_instance_->id_by_index(3, c->dag_index()); c->universe_ = this->id_; c->fill_ = C_NONE; // no fill, single universe + if (dagmc_instance_->is_implicit_complement(vol_handle)) { + c->name_ = "implicit complement"; + } auto in_map = model::cell_map.find(c->id_); if (in_map == model::cell_map.end()) { @@ -230,16 +304,68 @@ void DAGUniverse::init_geometry() if (mat_str == "graveyard") { graveyard = vol_handle; } - // material void checks - if (mat_str == "void" || mat_str == "vacuum" || mat_str == "graveyard") { + if (material_overrides.count(c->id_)) { + override_assign_material(c, material_overrides); + } else if (mat_str == "void" || mat_str == "vacuum" || + mat_str == "graveyard") { c->material_.push_back(MATERIAL_VOID); + } else if (uses_uwuw()) { + uwuw_assign_material(vol_handle, c); } else { - if (material_overrides_.count(c->id_)) { - override_assign_material(c); - } else if (uses_uwuw()) { - uwuw_assign_material(vol_handle, c); - } else { - legacy_assign_material(mat_str, c); + legacy_assign_material(mat_str, c); + } + + if (temperature_overrides.count(c->id_)) { + if (c->material_.empty() || c->material_[0] == MATERIAL_VOID) { + fatal_error(fmt::format("DAGMC cell {} was specified with a " + "temperature but no non-void material.", + c->id_)); + } + + c->sqrtkT_.clear(); + const auto& temp_overrides = temperature_overrides.at(c->id_); + c->sqrtkT_.reserve(temp_overrides.size()); + for (auto T : temp_overrides) { + c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * T)); + } + + if (settings::verbosity >= 10) { + std::stringstream override_values; + for (size_t i = 0; i < temp_overrides.size(); ++i) { + if (i > 0) { + override_values << " "; + } + override_values << temp_overrides[i]; + } + auto msg = fmt::format("Overriding DAGMC cell {} property " + "'temperature [K]' with value(s): {}", + c->id_, override_values.str()); + write_message(msg, 10); + } + } + + if (density_overrides.count(c->id_)) { + if (c->material_.empty() || c->material_[0] == MATERIAL_VOID) { + fatal_error(fmt::format("DAGMC cell {} was specified with a density " + "but no non-void material.", + c->id_)); + } + // density_mult_ holds the true density until materials are finalized, + // at which point it is converted to a proper multiplier (same as CSG). + c->density_mult_ = density_overrides.at(c->id_); + + if (settings::verbosity >= 10) { + const auto& dens = density_overrides.at(c->id_); + std::stringstream override_values; + for (size_t i = 0; i < dens.size(); ++i) { + if (i > 0) + override_values << " "; + override_values << dens[i]; + } + write_message(fmt::format("Overriding DAGMC cell {} property " + "'density [g/cm³]' with value(s): {}", + c->id_, override_values.str()), + 10); } } @@ -252,18 +378,21 @@ void DAGUniverse::init_geometry() continue; } - // assign cell temperature - const auto& mat = model::materials[model::material_map.at(c->material_[0])]; - if (dagmc_instance_->has_prop(vol_handle, "temp")) { - rval = dagmc_instance_->prop_value(vol_handle, "temp", temp_value); - MB_CHK_ERR_CONT(rval); - double temp = std::stod(temp_value); - c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * temp)); - } else if (mat->temperature() > 0.0) { - c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * mat->temperature())); - } else { - c->sqrtkT_.push_back( - std::sqrt(K_BOLTZMANN * settings::temperature_default)); + // assign cell temperature if not explicitly overridden + if (c->sqrtkT_.empty()) { + const auto& mat = + model::materials[model::material_map.at(c->material_[0])]; + if (dagmc_instance_->has_prop(vol_handle, "temp")) { + rval = dagmc_instance_->prop_value(vol_handle, "temp", temp_value); + MB_CHK_ERR_CONT(rval); + double temp = std::stod(temp_value); + c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * temp)); + } else if (mat->temperature() > 0.0) { + c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * mat->temperature())); + } else { + c->sqrtkT_.push_back( + std::sqrt(K_BOLTZMANN * settings::temperature_default)); + } } model::cells.emplace_back(std::move(c)); @@ -630,7 +759,8 @@ void DAGUniverse::uwuw_assign_material( #endif // OPENMC_UWUW_ENABLED } -void DAGUniverse::override_assign_material(std::unique_ptr& c) const +void DAGUniverse::override_assign_material(std::unique_ptr& c, + const MaterialOverrides& material_overrides) const { // if Cell ID matches an override key, use it to override the material // assignment else if UWUW is used, get the material assignment from the DAGMC @@ -638,17 +768,30 @@ void DAGUniverse::override_assign_material(std::unique_ptr& c) const // Notify User that an override is being applied on a DAGMCCell write_message(fmt::format("Applying override for DAGMCCell {}", c->id_), 8); + const auto& mat_overrides = material_overrides.at(c->id_); if (settings::verbosity >= 10) { - auto msg = fmt::format("Assigning DAGMC cell {} material(s) based on " - "override information (see input XML).", - c->id_); + std::stringstream override_values; + for (size_t i = 0; i < mat_overrides.size(); ++i) { + if (i > 0) { + override_values << " "; + } + if (mat_overrides[i] == MATERIAL_VOID) { + override_values << "void"; + } else { + override_values << mat_overrides[i]; + } + } + auto msg = fmt::format("Overriding DAGMC cell {} property 'material' " + "with value(s): {}", + c->id_, override_values.str()); write_message(msg, 10); } // Override the material assignment for each cell instance using the legacy // assignement - for (auto mat_id : material_overrides_.at(c->id_)) { - if (model::material_map.find(mat_id) == model::material_map.end()) { + for (auto mat_id : mat_overrides) { + if (mat_id != MATERIAL_VOID && + model::material_map.find(mat_id) == model::material_map.end()) { fatal_error(fmt::format( "Material with ID '{}' not found for DAGMC cell {}", mat_id, c->id_)); } diff --git a/tests/unit_tests/dagmc/test_model.py b/tests/unit_tests/dagmc/test_model.py index 0917f5b23..5889fa542 100644 --- a/tests/unit_tests/dagmc/test_model.py +++ b/tests/unit_tests/dagmc/test_model.py @@ -70,28 +70,20 @@ def model(request): openmc.reset_auto_ids() -def test_dagmc_replace_material_assignment(model): - mats = {} - - mats["foo"] = openmc.Material(name="foo") - mats["foo"].add_nuclide("H1", 2.0) - mats["foo"].add_element("O", 1.0) - mats["foo"].set_density("g/cm3", 1.0) - mats["foo"].add_s_alpha_beta("c_H_in_H2O") - +def test_dagmc_sync_cell_names(model): + dag_univ = None for univ in model.geometry.get_all_universes().values(): - if not isinstance(univ, openmc.DAGMCUniverse): + if isinstance(univ, openmc.DAGMCUniverse): + dag_univ = univ break - cells_with_41 = [] - for cell in univ.cells.values(): - if cell.fill is None: - continue - if cell.fill.name == "41": - cells_with_41.append(cell.id) - univ.replace_material_assignment("41", mats["foo"]) - for cell_id in cells_with_41: - assert univ.cells[cell_id] == mats["foo"] + assert dag_univ is not None + + for cell_id, cell in dag_univ.cells.items(): + assert cell.name == openmc.lib.cells[cell_id].name + + assert any(cell.name == "implicit complement" + for cell in dag_univ.cells.values()) def test_dagmc_add_material_override_with_id(model): @@ -114,7 +106,7 @@ def test_dagmc_add_material_override_with_id(model): cells_with_41.append(cell.id) univ.add_material_override(cell.id, mats["foo"]) for cell_id in cells_with_41: - assert univ.cells[cell_id] == mats["foo"] + assert univ.cells[cell_id].fill == mats["foo"] def test_dagmc_add_material_override_with_cell(model): @@ -137,7 +129,7 @@ def test_dagmc_add_material_override_with_cell(model): cells_with_41.append(cell.id) univ.add_material_override(cell, mats["foo"]) for cell_id in cells_with_41: - assert univ.cells[cell_id] == mats["foo"] + assert univ.cells[cell_id].fill == mats["foo"] def test_model_differentiate_depletable_with_dagmc(model, run_in_tmpdir): @@ -174,57 +166,20 @@ def test_model_differentiate_with_dagmc(model): assert len(model.materials) == 4*2 + 4 -def test_bad_override_cell_id(model): - for univ in model.geometry.get_all_universes().values(): - if isinstance(univ, openmc.DAGMCUniverse): - break - with pytest.raises(ValueError, match="Cell ID '1' not found in DAGMC universe"): - univ.material_overrides = {1: model.materials[0]} - - -def test_bad_override_type(model): - not_a_dag_cell = openmc.Cell() - for univ in model.geometry.get_all_universes().values(): - if isinstance(univ, openmc.DAGMCUniverse): - break - with pytest.raises(ValueError, match="Unrecognized key type. Must be an integer or openmc.DAGMCCell object"): - univ.material_overrides = {not_a_dag_cell: model.materials[0]} - - -def test_bad_replacement_mat_name(model): - for univ in model.geometry.get_all_universes().values(): - if isinstance(univ, openmc.DAGMCUniverse): - break - with pytest.raises(ValueError, match="No material with name 'not_a_mat' found in the DAGMC universe"): - univ.replace_material_assignment("not_a_mat", model.materials[0]) - - def test_dagmc_xml(model): - # Set the environment - mats = {} - mats["no-void fuel"] = openmc.Material(1, name="no-void fuel") - mats["no-void fuel"].add_nuclide("U235", 0.03) - mats["no-void fuel"].add_nuclide("U238", 0.97) - mats["no-void fuel"].add_nuclide("O16", 2.0) - mats["no-void fuel"].set_density("g/cm3", 10.0) - - mats[5] = openmc.Material(name="41") - mats[5].add_nuclide("H1", 2.0) - mats[5].add_element("O", 1.0) - mats[5].set_density("g/cm3", 1.0) - mats[5].add_s_alpha_beta("c_H_in_H2O") + override_mat = openmc.Material(name="41") + override_mat.add_nuclide("H1", 2.0) + override_mat.add_element("O", 1.0) + override_mat.set_density("g/cm3", 1.0) + override_mat.add_s_alpha_beta("c_H_in_H2O") + model.materials.append(override_mat) for univ in model.geometry.get_all_universes().values(): if isinstance(univ, openmc.DAGMCUniverse): dag_univ = univ break - for k, v in mats.items(): - if isinstance(k, int): - dag_univ.add_material_override(k, v) - model.materials.append(v) - elif isinstance(k, str): - dag_univ.replace_material_assignment(k, v) + dag_univ.add_material_override(5, override_mat) # Tesing the XML subelement generation root = ET.Element('dagmc_universe') @@ -236,12 +191,24 @@ def test_dagmc_xml(model): assert dagmc_ele.get('filename') == str(dag_univ.filename) assert dagmc_ele.get('auto_geom_ids') == str(dag_univ.auto_geom_ids).lower() - override_eles = dagmc_ele.find('material_overrides').findall('cell_override') - assert len(override_eles) == 4 + assert dagmc_ele.find('material_overrides') is None - for i, override_ele in enumerate(override_eles): - cell_id = override_ele.get('id') - assert dag_univ.material_overrides[int(cell_id)][0].id == int(override_ele.find('material_ids').text) + override_elements = dagmc_ele.findall('cell') + assert len(override_elements) == len(dag_univ.cells) + xml_cells = {int(elem.get('id')): elem for elem in override_elements} + for cell_id, cell in dag_univ.cells.items(): + assert cell_id in xml_cells + xml_cell = xml_cells[cell_id] + if cell.fill_type == 'void': + assert xml_cell.get('material') == 'void' + elif cell.fill_type == 'material': + assert xml_cell.get('material') == str(cell.fill.id) + elif cell.fill_type == 'distribmat': + mat_list = xml_cell.find('material').text.split() + expected = ["void" if m is None else str(m.id) for m in cell.fill] + assert mat_list == expected + else: + pytest.fail(f"Unexpected DAGMC cell fill type: {cell.fill_type}") model.export_to_model_xml() @@ -252,7 +219,147 @@ def test_dagmc_xml(model): xml_dagmc_univ = univ break - assert xml_dagmc_univ._material_overrides.keys() == dag_univ._material_overrides.keys() + assert xml_dagmc_univ.cells.keys() == dag_univ.cells.keys() - for xml_mats, model_mats in zip(xml_dagmc_univ._material_overrides.values(), dag_univ._material_overrides.values()): - assert all([xml_mat.id == orig_mat.id for xml_mat, orig_mat in zip(xml_mats, model_mats)]) + for cell_id, cell in dag_univ.cells.items(): + xml_cell = xml_dagmc_univ.cells[cell_id] + assert xml_cell.fill_type == cell.fill_type + if cell.fill_type == 'void': + assert xml_cell.fill is None + elif cell.fill_type == 'material': + assert xml_cell.fill.id == cell.fill.id + elif cell.fill_type == 'distribmat': + xml_ids = [m.id if m is not None else None for m in xml_cell.fill] + model_ids = [m.id if m is not None else None for m in cell.fill] + assert xml_ids == model_ids + else: + pytest.fail(f"Unexpected DAGMC cell fill type: {cell.fill_type}") + + +def test_dagmc_xml_reject_fill_override(): + mats = {'1': openmc.Material(1), 'void': None} + elem = ET.fromstring( + '' + '' + '' + ) + with pytest.raises(ValueError, match="cannot specify 'fill'"): + openmc.DAGMCUniverse.from_xml_element(elem, mats) + + +def test_dagmc_xml_reject_region_override(): + mats = {'1': openmc.Material(1), 'void': None} + elem = ET.fromstring( + '' + '' + '' + ) + with pytest.raises(ValueError, match="cannot specify 'region'"): + openmc.DAGMCUniverse.from_xml_element(elem, mats) + + +def _legacy_xml(cell_overrides): + """Helper to build a with old-format .""" + inner = ''.join( + f'{mids}' + for cid, mids in cell_overrides.items() + ) + return ET.fromstring( + f'' + f'{inner}' + f'' + ) + + +def test_dagmc_xml_legacy_single_material_compat(): + mat = openmc.Material(1) + mats = {'1': mat, 'void': None} + elem = _legacy_xml({3: '1'}) + with pytest.warns(DeprecationWarning, match="deprecated"): + univ = openmc.DAGMCUniverse.from_xml_element(elem, mats) + assert 3 in univ.cells + assert univ.cells[3].fill is mat + + +def test_dagmc_xml_legacy_distribmat_compat(): + mat1, mat2 = openmc.Material(2), openmc.Material(3) + mats = {'2': mat1, '3': mat2, 'void': None} + elem = _legacy_xml({5: '2 3'}) + with pytest.warns(DeprecationWarning): + univ = openmc.DAGMCUniverse.from_xml_element(elem, mats) + assert univ.cells[5].fill_type == 'distribmat' + assert list(univ.cells[5].fill) == [mat1, mat2] + + +def test_dagmc_xml_legacy_void_compat(): + mats = {'void': None} + elem = _legacy_xml({7: 'void'}) + with pytest.warns(DeprecationWarning): + univ = openmc.DAGMCUniverse.from_xml_element(elem, mats) + assert univ.cells[7].fill_type == 'void' + + +def test_dagmc_xml_legacy_both_raises(): + mat = openmc.Material(1) + mats = {'1': mat, 'void': None} + elem = ET.fromstring( + '' + '' + '1' + '' + '' + '' + ) + with pytest.raises(ValueError, match="both"): + openmc.DAGMCUniverse.from_xml_element(elem, mats) + + +def test_dagmc_xml_legacy_deprecation_warning(): + mats = {'1': openmc.Material(1), 'void': None} + elem = _legacy_xml({3: '1'}) + with pytest.warns(DeprecationWarning): + openmc.DAGMCUniverse.from_xml_element(elem, mats) + + +def test_dagmc_xml_legacy_roundtrip(): + """Old-format XML loads correctly and re-exports using the new format.""" + mat = openmc.Material(1) + mats = {'1': mat, 'void': None} + elem = _legacy_xml({3: '1'}) + with pytest.warns(DeprecationWarning): + univ = openmc.DAGMCUniverse.from_xml_element(elem, mats) + + root = ET.Element('geometry') + univ.create_xml_subelement(root) + dagmc_elem = root.find('dagmc_universe') + + assert dagmc_elem.find('material_overrides') is None + cell_elems = dagmc_elem.findall('cell') + assert len(cell_elems) == 1 + assert int(cell_elems[0].get('id')) == 3 + assert cell_elems[0].get('material') == '1' + + +def test_dagmc_xml_temperature_roundtrip(): + mat = openmc.Material(1) + mats = {'1': mat, 'void': None} + + elem = ET.fromstring( + '' + '' + '' + ) + + dag_univ = openmc.DAGMCUniverse.from_xml_element(elem, mats) + assert dag_univ.cells[7].fill.id == 1 + assert dag_univ.cells[7].temperature == pytest.approx(825.0) + + root = ET.Element('geometry') + dag_univ.create_xml_subelement(root) + dagmc_elem = root.find('dagmc_universe') + xml_cell = dagmc_elem.find('cell') + assert xml_cell.get('temperature') == '825.0' + + dag_univ_roundtrip = openmc.DAGMCUniverse.from_xml_element(dagmc_elem, mats) + assert dag_univ_roundtrip.cells[7].fill.id == 1 + assert dag_univ_roundtrip.cells[7].temperature == pytest.approx(825.0) diff --git a/tests/unit_tests/test_cell.py b/tests/unit_tests/test_cell.py index 2baa59f1b..8d39c071b 100644 --- a/tests/unit_tests/test_cell.py +++ b/tests/unit_tests/test_cell.py @@ -374,6 +374,49 @@ def test_rotation_from_xml(rotation): np.testing.assert_allclose(new_cell.rotation, cell.rotation) +def test_dagmccell_from_xml_element(): + """DAGMCCell.from_xml_element parses material, temperature, density, + and volume; rejects unsupported attributes.""" + mat = openmc.Material(1) + mat.add_nuclide('U235', 1.0) + mats = {'1': mat} + # In practice, from_xml_element is always called from DAGMCUniverse + # during XML parsing. A placeholder universe is used here so the test + # can exercise the method directly without a real DAGMC model file. + placeholder_univ = openmc.DAGMCUniverse('model.h5m') + + # material + temperature + density round-trip + xml = '' + cell = openmc.DAGMCCell.from_xml_element(ET.fromstring(xml), mats, placeholder_univ) + assert cell.id == 5 + assert cell.name == 'fuel' + assert cell.fill is mat + assert cell.density == 10.5 + assert cell.temperature == 900.0 + + # volume round-trip + xml = '' + cell = openmc.DAGMCCell.from_xml_element(ET.fromstring(xml), mats, placeholder_univ) + assert cell.volume == 42.0 + + # forbidden: region, fill, universe + for tag, val in [('region', '-1'), ('fill', '2'), ('universe', '0')]: + xml = f'' + with pytest.raises(ValueError, match=tag): + openmc.DAGMCCell.from_xml_element(ET.fromstring(xml), mats, placeholder_univ) + + # forbidden: translation, rotation + for tag, val in [('translation', '1 0 0'), ('rotation', '0 0 90')]: + xml = f'' + with pytest.raises(ValueError, match=tag): + openmc.DAGMCCell.from_xml_element(ET.fromstring(xml), mats, placeholder_univ) + + # missing material raises + xml = '' + with pytest.raises(ValueError, match='material'): + openmc.DAGMCCell.from_xml_element(ET.fromstring(xml), mats, placeholder_univ) + + def test_plot(run_in_tmpdir): zcyl = openmc.ZCylinder() c = openmc.Cell(region=-zcyl) From dfb6c5699c6fb966ca4dfd396d3ccb22f4e28f60 Mon Sep 17 00:00:00 2001 From: Ahnaf Tahmid Chowdhury Date: Fri, 22 May 2026 02:33:56 +0600 Subject: [PATCH 329/373] Modernize CMake packaging (#3653) Co-authored-by: Paul Romano --- CMakeLists.txt | 24 +++++++++++++++------ cmake/OpenMCConfig.cmake.in | 34 +++++++++++++++++++----------- cmake/OpenMCConfigVersion.cmake.in | 11 ---------- 3 files changed, 40 insertions(+), 29 deletions(-) delete mode 100644 cmake/OpenMCConfigVersion.cmake.in diff --git a/CMakeLists.txt b/CMakeLists.txt index 9fe133a22..d5af01610 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -611,9 +611,7 @@ add_custom_command(TARGET libopenmc POST_BUILD #=============================================================================== # Install executable, scripts, manpage, license #=============================================================================== - -configure_file(cmake/OpenMCConfig.cmake.in "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/OpenMCConfig.cmake" @ONLY) -configure_file(cmake/OpenMCConfigVersion.cmake.in "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/OpenMCConfigVersion.cmake" @ONLY) +include(CMakePackageConfigHelpers) set(INSTALL_CONFIGDIR ${CMAKE_INSTALL_LIBDIR}/cmake/OpenMC) install(TARGETS openmc libopenmc @@ -627,10 +625,24 @@ install(EXPORT openmc-targets NAMESPACE OpenMC:: DESTINATION ${INSTALL_CONFIGDIR}) +configure_package_config_file( + "cmake/OpenMCConfig.cmake.in" + "${CMAKE_BINARY_DIR}/${CMAKE_FILES_DIRECTORY}/OpenMCConfig.cmake" + INSTALL_DESTINATION ${INSTALL_CONFIGDIR} +) + +write_basic_package_version_file( + "${CMAKE_BINARY_DIR}/${CMAKE_FILES_DIRECTORY}/OpenMCConfigVersion.cmake" + VERSION ${OPENMC_VERSION} + COMPATIBILITY AnyNewerVersion +) + install(FILES - "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/OpenMCConfig.cmake" - "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/OpenMCConfigVersion.cmake" - DESTINATION ${INSTALL_CONFIGDIR}) + "${CMAKE_BINARY_DIR}/${CMAKE_FILES_DIRECTORY}/OpenMCConfig.cmake" + "${CMAKE_BINARY_DIR}/${CMAKE_FILES_DIRECTORY}/OpenMCConfigVersion.cmake" + DESTINATION "${INSTALL_CONFIGDIR}" +) + install(FILES man/man1/openmc.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1) install(FILES LICENSE DESTINATION "${CMAKE_INSTALL_DOCDIR}" RENAME copyright) install(DIRECTORY include/ DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) diff --git a/cmake/OpenMCConfig.cmake.in b/cmake/OpenMCConfig.cmake.in index cc837bba7..0e15060a3 100644 --- a/cmake/OpenMCConfig.cmake.in +++ b/cmake/OpenMCConfig.cmake.in @@ -1,12 +1,18 @@ -get_filename_component(OpenMC_CMAKE_DIR "${CMAKE_CURRENT_LIST_FILE}" DIRECTORY) +@PACKAGE_INIT@ -# Compute the install prefix from this file's location -get_filename_component(_OPENMC_PREFIX "${OpenMC_CMAKE_DIR}/../../.." ABSOLUTE) +include("${CMAKE_CURRENT_LIST_DIR}/OpenMCConfigVersion.cmake") +include(CMakeFindDependencyMacro) + +# Explicitly calculate prefix if it was not generated above +if(NOT DEFINED PACKAGE_PREFIX_DIR) + get_filename_component(PACKAGE_PREFIX_DIR "${CMAKE_CURRENT_LIST_DIR}/../../.." ABSOLUTE) +endif() + +find_dependency(fmt CONFIG REQUIRED HINTS ${PACKAGE_PREFIX_DIR}) +find_dependency(pugixml CONFIG REQUIRED HINTS ${PACKAGE_PREFIX_DIR}) -find_package(fmt CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) -find_package(pugixml CONFIG REQUIRED HINTS ${_OPENMC_PREFIX}) if(@OPENMC_USE_DAGMC@) - find_package(DAGMC REQUIRED HINTS @DAGMC_DIR@) + find_dependency(DAGMC REQUIRED HINTS @DAGMC_DIR@) endif() if(@OPENMC_USE_LIBMESH@) @@ -16,20 +22,24 @@ if(@OPENMC_USE_LIBMESH@) pkg_check_modules(LIBMESH REQUIRED @LIBMESH_PC_FILE@>=1.7.0 IMPORTED_TARGET) endif() -find_package(PNG) - -if(NOT TARGET OpenMC::libopenmc) - include("${OpenMC_CMAKE_DIR}/OpenMCTargets.cmake") +if("@PNG_FOUND@") + find_dependency(PNG) endif() if(@OPENMC_USE_MPI@) - find_package(MPI REQUIRED) + find_dependency(MPI REQUIRED) endif() if(@OPENMC_USE_OPENMP@) - find_package(OpenMP REQUIRED) + find_dependency(OpenMP REQUIRED) endif() if(@OPENMC_USE_UWUW@ AND NOT ${DAGMC_BUILD_UWUW}) message(FATAL_ERROR "UWUW is enabled in OpenMC but the DAGMC installation discovered was not configured with UWUW.") endif() + +include("${CMAKE_CURRENT_LIST_DIR}/OpenMCTargets.cmake") + +if(NOT OpenMC_FIND_QUIETLY) + message(STATUS "Found OpenMC: ${PACKAGE_VERSION} (found in ${PACKAGE_PREFIX_DIR})") +endif() diff --git a/cmake/OpenMCConfigVersion.cmake.in b/cmake/OpenMCConfigVersion.cmake.in deleted file mode 100644 index 90d345de4..000000000 --- a/cmake/OpenMCConfigVersion.cmake.in +++ /dev/null @@ -1,11 +0,0 @@ -set(PACKAGE_VERSION "@OPENMC_VERSION@") - -# Check whether the requested PACKAGE_FIND_VERSION is compatible -if("${PACKAGE_VERSION}" VERSION_LESS "${PACKAGE_FIND_VERSION}") - set(PACKAGE_VERSION_COMPATIBLE FALSE) -else() - set(PACKAGE_VERSION_COMPATIBLE TRUE) - if ("${PACKAGE_VERSION}" VERSION_EQUAL "${PACKAGE_FIND_VERSION}") - set(PACKAGE_VERSION_EXACT TRUE) - endif() -endif() From 1914e3eefa7560791056ad9c06bcb542fe19204c Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 29 May 2026 21:53:45 -0500 Subject: [PATCH 330/373] Support endf.Material in `from_endf` methods (#3932) --- openmc/data/angle_distribution.py | 7 +++--- openmc/data/decay.py | 25 +++++++------------- openmc/data/endf.py | 34 +++++++++++++++++++++------ openmc/data/fission_energy.py | 7 +++--- openmc/data/neutron.py | 10 ++++---- openmc/data/photon.py | 22 +++++++---------- openmc/data/reaction.py | 7 +++--- openmc/data/resonance.py | 7 ++++-- openmc/data/resonance_covariance.py | 3 ++- openmc/data/thermal.py | 7 ++---- openmc/deplete/chain.py | 12 +++++----- tests/unit_tests/test_data_decay.py | 22 +++++++++++++++++ tests/unit_tests/test_data_neutron.py | 22 +++++++++++++++++ tests/unit_tests/test_data_photon.py | 24 +++++++++++++++++++ tests/unit_tests/test_data_thermal.py | 12 ++++++++++ tests/unit_tests/test_endf.py | 11 +++++++++ 16 files changed, 166 insertions(+), 66 deletions(-) diff --git a/openmc/data/angle_distribution.py b/openmc/data/angle_distribution.py index e59ffa0c7..778139cc2 100644 --- a/openmc/data/angle_distribution.py +++ b/openmc/data/angle_distribution.py @@ -10,8 +10,8 @@ from openmc.mixin import EqualityMixin from openmc.stats import Univariate, Tabular, Uniform, Legendre from .function import INTERPOLATION_SCHEME from .data import EV_PER_MEV -from .endf import get_head_record, get_cont_record, get_tab1_record, \ - get_list_record, get_tab2_record +from .endf import as_evaluation, get_head_record, get_cont_record, \ + get_tab1_record, get_list_record, get_tab2_record class AngleDistribution(EqualityMixin): @@ -213,7 +213,7 @@ class AngleDistribution(EqualityMixin): Parameters ---------- - ev : openmc.data.endf.Evaluation + ev : openmc.data.endf.Evaluation or endf.Material ENDF evaluation mt : int The MT value of the reaction to get angular distributions for @@ -224,6 +224,7 @@ class AngleDistribution(EqualityMixin): Angular distribution """ + ev = as_evaluation(ev) file_obj = StringIO(ev.section[4, mt]) # Read HEAD record diff --git a/openmc/data/decay.py b/openmc/data/decay.py index ce20a252c..5f95e1281 100644 --- a/openmc/data/decay.py +++ b/openmc/data/decay.py @@ -14,7 +14,8 @@ from openmc.mixin import EqualityMixin from openmc.stats import Discrete, Tabular, Univariate, combine_distributions from .data import gnds_name, zam from .function import INTERPOLATION_SCHEME -from .endf import Evaluation, get_head_record, get_list_record, get_tab1_record +from .endf import ( + as_evaluation, get_head_record, get_list_record, get_tab1_record) # Gives name and (change in A, change in Z) resulting from decay @@ -75,7 +76,7 @@ class FissionProductYields(EqualityMixin): Parameters ---------- - ev_or_filename : str of openmc.data.endf.Evaluation + ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material ENDF fission product yield evaluation to read from. If given as a string, it is assumed to be the filename for the ENDF file. @@ -133,11 +134,7 @@ class FissionProductYields(EqualityMixin): return energies, data - # Get evaluation if str is passed - if isinstance(ev_or_filename, Evaluation): - ev = ev_or_filename - else: - ev = Evaluation(ev_or_filename) + ev = as_evaluation(ev_or_filename) # Assign basic nuclide properties self.nuclide = { @@ -164,7 +161,7 @@ class FissionProductYields(EqualityMixin): Parameters ---------- - ev_or_filename : str or openmc.data.endf.Evaluation + ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material ENDF fission product yield evaluation to read from. If given as a string, it is assumed to be the filename for the ENDF file. @@ -292,7 +289,7 @@ class Decay(EqualityMixin): Parameters ---------- - ev_or_filename : str of openmc.data.endf.Evaluation + ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material ENDF radioactive decay data evaluation to read from. If given as a string, it is assumed to be the filename for the ENDF file. @@ -323,11 +320,7 @@ class Decay(EqualityMixin): """ def __init__(self, ev_or_filename): - # Get evaluation if str is passed - if isinstance(ev_or_filename, Evaluation): - ev = ev_or_filename - else: - ev = Evaluation(ev_or_filename) + ev = as_evaluation(ev_or_filename) file_obj = StringIO(ev.section[8, 457]) @@ -486,7 +479,7 @@ class Decay(EqualityMixin): Parameters ---------- - ev_or_filename : str or openmc.data.endf.Evaluation + ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material ENDF radioactive decay data evaluation to read from. If given as a string, it is assumed to be the filename for the ENDF file. @@ -649,5 +642,3 @@ def decay_energy(nuclide: str): warn(f"Chain file '{chain_file}' does not have any decay energy.") return _DECAY_ENERGY.get(nuclide, 0.0) - - diff --git a/openmc/data/endf.py b/openmc/data/endf.py index c50431dc7..edd8afffb 100644 --- a/openmc/data/endf.py +++ b/openmc/data/endf.py @@ -12,7 +12,12 @@ import re from .data import gnds_name from .function import Tabulated1D -from endf.material import _LIBRARY, _SUBLIBRARY, get_materials as get_evaluations +from endf.material import ( + Material, + _LIBRARY, + _SUBLIBRARY, + get_materials as get_evaluations, +) from endf.incident_neutron import SUM_RULES from endf.records import ( float_endf, @@ -44,7 +49,7 @@ class Evaluation: Parameters ---------- - filename_or_obj : str or file-like + filename_or_obj : str, file-like, or endf.Material Path to ENDF file to read or an open file positioned at the start of an ENDF material @@ -64,17 +69,25 @@ class Evaluation: """ def __init__(self, filename_or_obj): + self.section = {} + self.info = {} + self.target = {} + self.projectile = {} + self.reaction_list = [] + + if isinstance(filename_or_obj, Material): + self.section = dict(filename_or_obj.section_text) + self.section_data = filename_or_obj.section_data + self.material = filename_or_obj.MAT + self._read_header() + return + if isinstance(filename_or_obj, (str, PurePath)): fh = open(str(filename_or_obj), 'r') need_to_close = True else: fh = filename_or_obj need_to_close = False - self.section = {} - self.info = {} - self.target = {} - self.projectile = {} - self.reaction_list = [] # Skip TPID record. Evaluators sometimes put in TPID records that are # ill-formated because they lack MF/MT values or put them in the wrong @@ -199,3 +212,10 @@ class Evaluation: self.target['mass_number'], self.target['isomeric_state']) + +def as_evaluation(ev_or_filename): + """Return an object supporting OpenMC's legacy Evaluation interface.""" + if isinstance(ev_or_filename, Evaluation): + return ev_or_filename + else: + return Evaluation(ev_or_filename) diff --git a/openmc/data/fission_energy.py b/openmc/data/fission_energy.py index 3c7998ee2..e4fac087a 100644 --- a/openmc/data/fission_energy.py +++ b/openmc/data/fission_energy.py @@ -5,7 +5,8 @@ from io import StringIO import openmc.checkvalue as cv from openmc.mixin import EqualityMixin from .data import EV_PER_MEV -from .endf import get_cont_record, get_list_record, get_tab1_record, Evaluation +from .endf import ( + as_evaluation, get_cont_record, get_list_record, get_tab1_record) from .function import Function1D, Tabulated1D, Polynomial, sum_functions @@ -195,7 +196,7 @@ class FissionEnergyRelease(EqualityMixin): Parameters ---------- - ev : openmc.data.endf.Evaluation + ev : openmc.data.endf.Evaluation or endf.Material ENDF evaluation incident_neutron : openmc.data.IncidentNeutron Corresponding incident neutron dataset @@ -206,7 +207,7 @@ class FissionEnergyRelease(EqualityMixin): Fission energy release data """ - cv.check_type('evaluation', ev, Evaluation) + ev = as_evaluation(ev) # Check to make sure this ENDF file matches the expected isomer. if ev.target['atomic_number'] != incident_neutron.atomic_number: diff --git a/openmc/data/neutron.py b/openmc/data/neutron.py index 492cdd7f3..f17bb3fe4 100644 --- a/openmc/data/neutron.py +++ b/openmc/data/neutron.py @@ -13,7 +13,8 @@ from . import HDF5_VERSION, HDF5_VERSION_MAJOR from .ace import Library, Table, get_table, get_metadata from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV, gnds_name from .endf import ( - Evaluation, SUM_RULES, get_head_record, get_tab1_record, get_evaluations) + Evaluation, SUM_RULES, as_evaluation, get_head_record, get_tab1_record, + get_evaluations) from .fission_energy import FissionEnergyRelease from .function import Tabulated1D, Sum, ResonancesWithBackground from .njoy import make_ace, make_pendf @@ -652,7 +653,7 @@ class IncidentNeutron(EqualityMixin): Parameters ---------- - ev_or_filename : openmc.data.endf.Evaluation or str + ev_or_filename : openmc.data.endf.Evaluation, endf.Material, or str ENDF evaluation to read from. If given as a string, it is assumed to be the filename for the ENDF file. @@ -666,10 +667,7 @@ class IncidentNeutron(EqualityMixin): Incident neutron continuous-energy data """ - if isinstance(ev_or_filename, Evaluation): - ev = ev_or_filename - else: - ev = Evaluation(ev_or_filename) + ev = as_evaluation(ev_or_filename) atomic_number = ev.target['atomic_number'] mass_number = ev.target['mass_number'] diff --git a/openmc/data/photon.py b/openmc/data/photon.py index bc21b2e56..13cd3ec95 100644 --- a/openmc/data/photon.py +++ b/openmc/data/photon.py @@ -15,7 +15,8 @@ from openmc.mixin import EqualityMixin from . import HDF5_VERSION, HDF5_VERSION_MAJOR from .ace import Table, get_metadata, get_table from .data import ATOMIC_SYMBOL, EV_PER_MEV -from .endf import Evaluation, get_head_record, get_tab1_record, get_list_record +from .endf import ( + as_evaluation, get_head_record, get_tab1_record, get_list_record) from .function import Tabulated1D @@ -272,7 +273,7 @@ class AtomicRelaxation(EqualityMixin): Parameters ---------- - ev_or_filename : str or openmc.data.endf.Evaluation + ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material ENDF atomic relaxation evaluation to read from. If given as a string, it is assumed to be the filename for the ENDF file. @@ -282,10 +283,7 @@ class AtomicRelaxation(EqualityMixin): Atomic relaxation data """ - if isinstance(ev_or_filename, Evaluation): - ev = ev_or_filename - else: - ev = Evaluation(ev_or_filename) + ev = as_evaluation(ev_or_filename) # Atomic relaxation data is always MF=28, MT=533 if (28, 533) not in ev.section: @@ -606,10 +604,10 @@ class IncidentPhoton(EqualityMixin): Parameters ---------- - photoatomic : str or openmc.data.endf.Evaluation + photoatomic : str, openmc.data.endf.Evaluation, or endf.Material ENDF photoatomic data evaluation to read from. If given as a string, it is assumed to be the filename for the ENDF file. - relaxation : str or openmc.data.endf.Evaluation, optional + relaxation : str, openmc.data.endf.Evaluation, or endf.Material, optional ENDF atomic relaxation data evaluation to read from. If given as a string, it is assumed to be the filename for the ENDF file. @@ -619,10 +617,7 @@ class IncidentPhoton(EqualityMixin): Photon interaction data """ - if isinstance(photoatomic, Evaluation): - ev = photoatomic - else: - ev = Evaluation(photoatomic) + ev = as_evaluation(photoatomic) Z = ev.target['atomic_number'] data = cls(Z) @@ -1071,7 +1066,7 @@ class PhotonReaction(EqualityMixin): Parameters ---------- - ev : openmc.data.endf.Evaluation + ev : openmc.data.endf.Evaluation or endf.Material ENDF photo-atomic interaction data evaluation mt : int The MT value of the reaction to get data for @@ -1082,6 +1077,7 @@ class PhotonReaction(EqualityMixin): Photon reaction data """ + ev = as_evaluation(ev) rx = cls(mt) # Read photon cross section diff --git a/openmc/data/reaction.py b/openmc/data/reaction.py index ab1285b72..44ced5511 100644 --- a/openmc/data/reaction.py +++ b/openmc/data/reaction.py @@ -13,8 +13,8 @@ from .angle_distribution import AngleDistribution from .angle_energy import AngleEnergy from .correlated import CorrelatedAngleEnergy from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV -from .endf import get_head_record, get_tab1_record, get_list_record, \ - get_tab2_record, get_cont_record +from .endf import as_evaluation, get_head_record, get_tab1_record, \ + get_list_record, get_tab2_record, get_cont_record from .energy_distribution import EnergyDistribution, LevelInelastic, \ DiscretePhoton from .function import Tabulated1D, Polynomial @@ -1151,7 +1151,7 @@ class Reaction(EqualityMixin): Parameters ---------- - ev : openmc.data.endf.Evaluation + ev : openmc.data.endf.Evaluation or endf.Material ENDF evaluation mt : int The MT value of the reaction to get data for @@ -1162,6 +1162,7 @@ class Reaction(EqualityMixin): Reaction data """ + ev = as_evaluation(ev) rx = Reaction(mt) # Integrated cross section diff --git a/openmc/data/resonance.py b/openmc/data/resonance.py index 31e230df5..52ee7f1a9 100644 --- a/openmc/data/resonance.py +++ b/openmc/data/resonance.py @@ -7,7 +7,9 @@ import pandas as pd import openmc.checkvalue as cv from .data import NEUTRON_MASS -from .endf import get_head_record, get_cont_record, get_tab1_record, get_list_record +from .endf import ( + as_evaluation, get_head_record, get_cont_record, get_tab1_record, + get_list_record) try: from .reconstruct import wave_number, penetration_shift, reconstruct_mlbw, \ reconstruct_slbw, reconstruct_rm @@ -77,7 +79,7 @@ class Resonances: Parameters ---------- - ev : openmc.data.endf.Evaluation + ev : openmc.data.endf.Evaluation or endf.Material ENDF evaluation Returns @@ -86,6 +88,7 @@ class Resonances: Resonance data """ + ev = as_evaluation(ev) file_obj = io.StringIO(ev.section[2, 151]) # Determine whether discrete or continuous representation diff --git a/openmc/data/resonance_covariance.py b/openmc/data/resonance_covariance.py index 709657044..aa86ae33c 100644 --- a/openmc/data/resonance_covariance.py +++ b/openmc/data/resonance_covariance.py @@ -74,7 +74,7 @@ class ResonanceCovariances(Resonances): Parameters ---------- - ev : openmc.data.endf.Evaluation + ev : openmc.data.endf.Evaluation or endf.Material ENDF evaluation resonances : openmc.data.Resonance object openmc.data.Resonanance object generated from the same evaluation @@ -86,6 +86,7 @@ class ResonanceCovariances(Resonances): Resonance covariance data """ + ev = endf.as_evaluation(ev) file_obj = io.StringIO(ev.section[32, 151]) # Determine whether discrete or continuous representation diff --git a/openmc/data/thermal.py b/openmc/data/thermal.py index 54e3a7330..3b910c535 100644 --- a/openmc/data/thermal.py +++ b/openmc/data/thermal.py @@ -1042,7 +1042,7 @@ class ThermalScattering(EqualityMixin): Parameters ---------- - ev_or_filename : openmc.data.endf.Evaluation or str + ev_or_filename : openmc.data.endf.Evaluation, endf.Material, or str ENDF evaluation to read from. If given as a string, it is assumed to be the filename for the ENDF file. divide_incoherent_elastic : bool @@ -1056,10 +1056,7 @@ class ThermalScattering(EqualityMixin): Thermal scattering data """ - if isinstance(ev_or_filename, endf.Evaluation): - ev = ev_or_filename - else: - ev = endf.Evaluation(ev_or_filename) + ev = endf.as_evaluation(ev_or_filename) # Read incoherent inelastic data assert (7, 4) in ev.section, 'No MF=7, MT=4 found in thermal scattering' diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index 42d4ab07e..a2ff6dea0 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -319,16 +319,16 @@ class Chain: String arguments in ``decay_files``, ``fpy_files``, and ``neutron_files`` will be treated as file names to be read. - Alternatively, :class:`openmc.data.endf.Evaluation` instances - can be included in these arguments. + Alternatively, :class:`openmc.data.endf.Evaluation` or + ``endf.Material`` instances can be included in these arguments. Parameters ---------- - decay_files : list of str or openmc.data.endf.Evaluation + decay_files : list of str, openmc.data.endf.Evaluation, or endf.Material List of ENDF decay sub-library files - fpy_files : list of str or openmc.data.endf.Evaluation + fpy_files : list of str, openmc.data.endf.Evaluation, or endf.Material List of ENDF neutron-induced fission product yield sub-library files - neutron_files : list of str or openmc.data.endf.Evaluation + neutron_files : list of str, openmc.data.endf.Evaluation, or endf.Material List of ENDF neutron reaction sub-library files reactions : iterable of str, optional Transmutation reactions to include in the depletion chain, e.g., @@ -363,7 +363,7 @@ class Chain: print('Processing neutron sub-library files...') reactions = {} for f in neutron_files: - evaluation = openmc.data.endf.Evaluation(f) + evaluation = openmc.data.endf.as_evaluation(f) name = evaluation.gnds_name reactions[name] = {} for mf, mt, nc, mod in evaluation.reaction_list: diff --git a/tests/unit_tests/test_data_decay.py b/tests/unit_tests/test_data_decay.py index de8d90a43..a48c55325 100644 --- a/tests/unit_tests/test_data_decay.py +++ b/tests/unit_tests/test_data_decay.py @@ -100,6 +100,28 @@ def test_fpy(u235_yields): ufloat_close(thermal['I135'], ufloat(0.0292737, 0.000819663)) +def test_decay_from_endf_material(endf_data): + filename = os.path.join(endf_data, 'decay', 'dec-041_Nb_090.endf') + material = openmc.data.endf.get_evaluations(filename)[0] + + data = openmc.data.Decay.from_endf(material) + + assert data.nuclide['name'] == 'Nb90' + assert not data.nuclide['stable'] + assert len(data.modes) == 2 + + +def test_fpy_from_endf_material(endf_data): + filename = os.path.join(endf_data, 'nfy', 'nfy-092_U_235.endf') + material = openmc.data.endf.get_evaluations(filename)[0] + + data = openmc.data.FissionProductYields.from_endf(material) + + assert data.nuclide['name'] == 'U235' + assert data.energies == pytest.approx([0.0253, 500.e3, 1.4e7]) + assert 'I135' in data.cumulative[0] + + def test_sources(ba137m, nb90): # Running .sources twice should give same objects sources = ba137m.sources diff --git a/tests/unit_tests/test_data_neutron.py b/tests/unit_tests/test_data_neutron.py index d43d93ae5..c767f0171 100644 --- a/tests/unit_tests/test_data_neutron.py +++ b/tests/unit_tests/test_data_neutron.py @@ -133,6 +133,28 @@ def test_attributes(pu239): assert pu239.atomic_weight_ratio == pytest.approx(236.9986) +def test_from_endf_material(endf_data): + filename = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf') + material = openmc.data.endf.get_evaluations(filename)[0] + + data = openmc.data.IncidentNeutron.from_endf(material) + + assert data.name == 'H1' + assert data.atomic_number == 1 + assert data.mass_number == 1 + assert 2 in data.reactions + + +def test_fission_energy_from_endf_material(endf_data): + filename = os.path.join(endf_data, 'neutrons', 'n-092_U_235.endf') + material = openmc.data.endf.get_evaluations(filename)[0] + neutron = openmc.data.IncidentNeutron.from_endf(material) + + data = openmc.data.FissionEnergyRelease.from_endf(material, neutron) + + assert data.fragments(0.0) > 0.0 + + def test_fission_energy(pu239): fer = pu239.fission_energy assert isinstance(fer, openmc.data.FissionEnergyRelease) diff --git a/tests/unit_tests/test_data_photon.py b/tests/unit_tests/test_data_photon.py index 98b180f52..aceb82c3a 100644 --- a/tests/unit_tests/test_data_photon.py +++ b/tests/unit_tests/test_data_photon.py @@ -149,3 +149,27 @@ def test_photodat_only(run_in_tmpdir, endf_data): photoatomic_file = endf_dir / 'photoat' / 'photoat-001_H_000.endf' data = openmc.data.IncidentPhoton.from_endf(photoatomic_file) data.export_to_hdf5('tmp.h5', 'w') + + +def test_from_endf_material(endf_data): + endf_dir = Path(endf_data) + photoatomic_file = endf_dir / 'photoat' / 'photoat-001_H_000.endf' + relaxation_file = endf_dir / 'atomic_relax' / 'atom-001_H_000.endf' + photoatomic = openmc.data.endf.get_evaluations(photoatomic_file)[0] + relaxation = openmc.data.endf.get_evaluations(relaxation_file)[0] + + data = openmc.data.IncidentPhoton.from_endf(photoatomic, relaxation) + + assert data.atomic_number == 1 + assert 502 in data.reactions + assert data.atomic_relaxation.binding_energy['K'] == pytest.approx(13.61) + + +def test_atomic_relaxation_from_endf_material(endf_data): + filename = Path(endf_data) / 'atomic_relax' / 'atom-001_H_000.endf' + material = openmc.data.endf.get_evaluations(filename)[0] + + data = openmc.data.AtomicRelaxation.from_endf(material) + + assert data.binding_energy['K'] == pytest.approx(13.61) + assert data.num_electrons['K'] == pytest.approx(1.0) diff --git a/tests/unit_tests/test_data_thermal.py b/tests/unit_tests/test_data_thermal.py index 7cd63ca71..81ed42b41 100644 --- a/tests/unit_tests/test_data_thermal.py +++ b/tests/unit_tests/test_data_thermal.py @@ -148,6 +148,18 @@ def test_h2o_endf(endf_data): '600K', '650K', '800K'] +def test_from_endf_material(endf_data): + filename = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinH2O.endf') + material = openmc.data.endf.get_evaluations(filename)[0] + + h2o = openmc.data.ThermalScattering.from_endf( + material, divide_incoherent_elastic=True) + + assert not h2o.elastic + assert h2o.atomic_weight_ratio == pytest.approx(0.99917) + assert h2o.temperatures[0] == '294K' + + def test_hzrh_attributes(hzrh): assert hzrh.atomic_weight_ratio == pytest.approx(0.99917) assert hzrh.energy_max == pytest.approx(1.9734) diff --git a/tests/unit_tests/test_endf.py b/tests/unit_tests/test_endf.py index 1d4982054..cdd21d7a6 100644 --- a/tests/unit_tests/test_endf.py +++ b/tests/unit_tests/test_endf.py @@ -2,6 +2,17 @@ from openmc.data import endf from pytest import approx +def test_evaluation_from_material(endf_data): + filename = f'{endf_data}/neutrons/n-001_H_001.endf' + material = endf.get_evaluations(filename)[0] + evaluation = endf.Evaluation(material) + + assert evaluation.material == material.MAT + assert evaluation.gnds_name == 'H1' + assert evaluation.section == material.section_text + assert evaluation.reaction_list == material[1, 451]['section_list'] + + def test_float_endf(): assert endf.float_endf('+3.2146') == approx(3.2146) assert endf.float_endf('.12345') == approx(0.12345) From ddabe1c8c557b3d1228a6f5cb661bac5bb6582e4 Mon Sep 17 00:00:00 2001 From: Jon Shimwell Date: Sat, 30 May 2026 05:25:22 +0200 Subject: [PATCH 331/373] Avoid storing inconsistent sum/sum_sq on summed D1S tallies (#3949) Co-authored-by: shimwell Co-authored-by: Paul Romano --- openmc/deplete/d1s.py | 11 ++++++----- tests/unit_tests/test_d1s.py | 4 ++++ 2 files changed, 10 insertions(+), 5 deletions(-) diff --git a/openmc/deplete/d1s.py b/openmc/deplete/d1s.py index bc99fc42d..d85d2e8a7 100644 --- a/openmc/deplete/d1s.py +++ b/openmc/deplete/d1s.py @@ -186,8 +186,6 @@ def apply_time_correction( # Apply TCF, broadcasting to the correct dimensions tcf.shape = (1, -1, 1, 1, 1) - new_tally._sum = tally_sum * tcf - new_tally._sum_sq = tally_sum_sq * (tcf*tcf) new_tally._mean = tally_mean * tcf new_tally._std_dev = tally_std_dev * tcf @@ -196,6 +194,8 @@ def apply_time_correction( if sum_nuclides: # Sum over parent nuclides (note that when combining different bins for # parent nuclide, we can't work directly on sum_sq) + new_tally._sum = None + new_tally._sum_sq = None new_tally._mean = new_tally.mean.sum(axis=1).reshape(shape) new_tally._std_dev = np.linalg.norm(new_tally.std_dev, axis=1).reshape(shape) new_tally._derived = True @@ -203,9 +203,10 @@ def apply_time_correction( # Remove ParentNuclideFilter new_tally.filters.pop(i_filter) else: - # Change shape back to (filter combinations, nuclides, scores) - new_tally._sum.shape = shape - new_tally._sum_sq.shape = shape + # Apply TCF and change shape back to (filter combinations, nuclides, + # scores) + new_tally._sum = (tally_sum * tcf).reshape(shape) + new_tally._sum_sq = (tally_sum_sq * (tcf*tcf)).reshape(shape) new_tally._mean.shape = shape new_tally._std_dev.shape = shape diff --git a/tests/unit_tests/test_d1s.py b/tests/unit_tests/test_d1s.py index 8f3b62f40..49c1b3049 100644 --- a/tests/unit_tests/test_d1s.py +++ b/tests/unit_tests/test_d1s.py @@ -150,3 +150,7 @@ def test_apply_time_correction(run_in_tmpdir): result_summed.get_reshaped_data() result.get_pandas_dataframe() result_summed.get_pandas_dataframe() + + # The summed tally is derived, so sum/sum_sq are None + assert result_summed.sum is None + assert result_summed.sum_sq is None From 46d889613277c9d7df3b312fc27775508aef3a0b Mon Sep 17 00:00:00 2001 From: Bor Kos Date: Sat, 30 May 2026 05:25:38 +0200 Subject: [PATCH 332/373] Pulsed Height Tally in mixed neutron-gamma fields (#3937) Co-authored-by: Bor Kos Co-authored-by: Paul Romano --- src/physics.cpp | 11 + .../local_neutron/inputs_true.dat | 40 ++++ .../local_neutron/results_true.dat | 201 ++++++++++++++++++ .../{local => local_photon}/inputs_true.dat | 2 +- .../{local => local_photon}/results_true.dat | 0 .../shared_neutron/inputs_true.dat | 40 ++++ .../shared_neutron/results_true.dat | 201 ++++++++++++++++++ .../{shared => shared_photon}/inputs_true.dat | 2 +- .../results_true.dat | 0 tests/regression_tests/pulse_height/test.py | 19 +- 10 files changed, 505 insertions(+), 11 deletions(-) create mode 100644 tests/regression_tests/pulse_height/local_neutron/inputs_true.dat create mode 100644 tests/regression_tests/pulse_height/local_neutron/results_true.dat rename tests/regression_tests/pulse_height/{local => local_photon}/inputs_true.dat (97%) rename tests/regression_tests/pulse_height/{local => local_photon}/results_true.dat (100%) create mode 100644 tests/regression_tests/pulse_height/shared_neutron/inputs_true.dat create mode 100644 tests/regression_tests/pulse_height/shared_neutron/results_true.dat rename tests/regression_tests/pulse_height/{shared => shared_photon}/inputs_true.dat (97%) rename tests/regression_tests/pulse_height/{shared => shared_photon}/results_true.dat (100%) diff --git a/src/physics.cpp b/src/physics.cpp index 892b39479..dcc771329 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -1227,6 +1227,17 @@ void sample_secondary_photons(Particle& p, int i_nuclide) // Create the secondary photon bool created_photon = p.create_secondary(wgt, u, E, ParticleType::photon()); + // Pre-add photon energy to pht_storage so pht_secondary_particles() + // subtraction results in net zero + if (created_photon && !model::active_pulse_height_tallies.empty()) { + auto it = std::find(model::pulse_height_cells.begin(), + model::pulse_height_cells.end(), p.lowest_coord().cell()); + if (it != model::pulse_height_cells.end()) { + int index = std::distance(model::pulse_height_cells.begin(), it); + p.pht_storage()[index] += E; + } + } + // Tag secondary particle with parent nuclide if (created_photon && settings::use_decay_photons) { p.local_secondary_bank().back().parent_nuclide = diff --git a/tests/regression_tests/pulse_height/local_neutron/inputs_true.dat b/tests/regression_tests/pulse_height/local_neutron/inputs_true.dat new file mode 100644 index 000000000..e25de58b0 --- /dev/null +++ b/tests/regression_tests/pulse_height/local_neutron/inputs_true.dat @@ -0,0 +1,40 @@ + + + + + + + + + + + + + + + + + fixed source + 100 + 5 + + + 1000000.0 1.0 + + + true + false + + + + 1 + + + 0.0 10000.0 20000.0 30000.0 40000.0 50000.0 60000.0 70000.0 80000.0 90000.0 100000.0 110000.0 120000.0 130000.0 140000.0 150000.0 160000.0 170000.0 180000.0 190000.0 200000.0 210000.0 220000.0 230000.0 240000.0 250000.0 260000.0 270000.0 280000.0 290000.0 300000.0 310000.0 320000.0 330000.0 340000.0 350000.0 360000.0 370000.0 380000.0 390000.0 400000.0 410000.0 420000.0 430000.0 440000.0 450000.0 460000.0 470000.0 480000.0 490000.0 500000.0 510000.0 520000.0 530000.0 540000.0 550000.0 560000.0 570000.0 580000.0 590000.0 600000.0 610000.0 620000.0 630000.0 640000.0 650000.0 660000.0 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a/tests/regression_tests/pulse_height/local/results_true.dat b/tests/regression_tests/pulse_height/local_photon/results_true.dat similarity index 100% rename from tests/regression_tests/pulse_height/local/results_true.dat rename to tests/regression_tests/pulse_height/local_photon/results_true.dat diff --git a/tests/regression_tests/pulse_height/shared_neutron/inputs_true.dat b/tests/regression_tests/pulse_height/shared_neutron/inputs_true.dat new file mode 100644 index 000000000..b13c53ef8 --- /dev/null +++ b/tests/regression_tests/pulse_height/shared_neutron/inputs_true.dat @@ -0,0 +1,40 @@ + + + + + + + + + + + + + + + + + fixed source + 100 + 5 + + + 1000000.0 1.0 + + + true + true + + + + 1 + + + 0.0 10000.0 20000.0 30000.0 40000.0 50000.0 60000.0 70000.0 80000.0 90000.0 100000.0 110000.0 120000.0 130000.0 140000.0 150000.0 160000.0 170000.0 180000.0 190000.0 200000.0 210000.0 220000.0 230000.0 240000.0 250000.0 260000.0 270000.0 280000.0 290000.0 300000.0 310000.0 320000.0 330000.0 340000.0 350000.0 360000.0 370000.0 380000.0 390000.0 400000.0 410000.0 420000.0 430000.0 440000.0 450000.0 460000.0 470000.0 480000.0 490000.0 500000.0 510000.0 520000.0 530000.0 540000.0 550000.0 560000.0 570000.0 580000.0 590000.0 600000.0 610000.0 620000.0 630000.0 640000.0 650000.0 660000.0 670000.0 680000.0 690000.0 700000.0 710000.0 720000.0 730000.0 740000.0 750000.0 760000.0 770000.0 780000.0 790000.0 800000.0 810000.0 820000.0 830000.0 840000.0 850000.0 860000.0 870000.0 880000.0 890000.0 900000.0 910000.0 920000.0 930000.0 940000.0 950000.0 960000.0 970000.0 980000.0 990000.0 1000000.0 + + + 1 2 + pulse-height + + + diff --git a/tests/regression_tests/pulse_height/shared_neutron/results_true.dat b/tests/regression_tests/pulse_height/shared_neutron/results_true.dat new file mode 100644 index 000000000..ffa284d92 --- /dev/null +++ b/tests/regression_tests/pulse_height/shared_neutron/results_true.dat @@ -0,0 +1,201 @@ +tally 1: +4.890000E+00 +4.784900E+00 +0.000000E+00 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tests/regression_tests/pulse_height/shared/inputs_true.dat rename to tests/regression_tests/pulse_height/shared_photon/inputs_true.dat index c2aef829c..608410c50 100644 --- a/tests/regression_tests/pulse_height/shared/inputs_true.dat +++ b/tests/regression_tests/pulse_height/shared_photon/inputs_true.dat @@ -2,7 +2,7 @@ - + diff --git a/tests/regression_tests/pulse_height/shared/results_true.dat b/tests/regression_tests/pulse_height/shared_photon/results_true.dat similarity index 100% rename from tests/regression_tests/pulse_height/shared/results_true.dat rename to tests/regression_tests/pulse_height/shared_photon/results_true.dat diff --git a/tests/regression_tests/pulse_height/test.py b/tests/regression_tests/pulse_height/test.py index 2cbb9152e..371fcbd0f 100644 --- a/tests/regression_tests/pulse_height/test.py +++ b/tests/regression_tests/pulse_height/test.py @@ -6,23 +6,24 @@ from openmc.utility_funcs import change_directory from tests.testing_harness import PyAPITestHarness -@pytest.mark.parametrize("shared_secondary,subdir", [ - (False, "local"), - (True, "shared"), +@pytest.mark.parametrize("shared_secondary,particle", [ + (False, "photon"), + (False, "neutron"), + (True, "photon"), + (True, "neutron") ]) -def test_pulse_height(shared_secondary, subdir): +def test_pulse_height(shared_secondary, particle): + subdir = f"shared_{particle}" if shared_secondary else f"local_{particle}" with change_directory(subdir): openmc.reset_auto_ids() model = openmc.Model() # Define materials NaI = openmc.Material() - NaI.set_density('g/cc', 3.7) + NaI.set_density('g/cm3', 3.7) NaI.add_element('Na', 1.0) NaI.add_element('I', 1.0) - model.materials = openmc.Materials([NaI]) - # Define geometry: two spheres in each other s1 = openmc.Sphere(r=1) s2 = openmc.Sphere(r=2, boundary_type='vacuum') @@ -38,14 +39,14 @@ def test_pulse_height(shared_secondary, subdir): model.settings.shared_secondary_bank = shared_secondary model.settings.source = openmc.IndependentSource( energy=openmc.stats.delta_function(1e6), - particle='photon' + particle=particle ) # Define tallies tally = openmc.Tally(name="pht tally") tally.scores = ['pulse-height'] cell_filter = openmc.CellFilter(inner_sphere) - energy_filter = openmc.EnergyFilter(np.linspace(0, 1_000_000, 101)) + energy_filter = openmc.EnergyFilter(np.linspace(0, 1e6, 101)) tally.filters = [cell_filter, energy_filter] model.tallies = [tally] From 2dd5322fee0373f7810de32c6d4126bc728aa390 Mon Sep 17 00:00:00 2001 From: hugo-barthod Date: Sat, 30 May 2026 07:35:31 +0200 Subject: [PATCH 333/373] Fix undefined variable in openmc.mgxs.library (scatt_mgxs) (#3943) Co-authored-by: Paul Romano --- openmc/mgxs/library.py | 8 + ...at => inputs_true_multiplicity_matrix.dat} | 0 .../inputs_true_scatter_matrix.dat | 217 ++++++++++++++++++ .../mgxs_library_ce_to_mg/test.py | 24 +- 4 files changed, 244 insertions(+), 5 deletions(-) rename tests/regression_tests/mgxs_library_ce_to_mg/{inputs_true.dat => inputs_true_multiplicity_matrix.dat} (100%) create mode 100644 tests/regression_tests/mgxs_library_ce_to_mg/inputs_true_scatter_matrix.dat diff --git a/openmc/mgxs/library.py b/openmc/mgxs/library.py index 78ab3ca19..faa83c048 100644 --- a/openmc/mgxs/library.py +++ b/openmc/mgxs/library.py @@ -1290,6 +1290,14 @@ class Library: 'are ignored since multiplicity or nu-scatter matrices '\ 'were not tallied for ' + xsdata_name warn(msg, RuntimeWarning) + + if 'scatter matrix' in self.mgxs_types: + scatt_mgxs = self.get_mgxs(domain, 'scatter matrix') + elif 'consistent scatter matrix' in self.mgxs_types: + scatt_mgxs = self.get_mgxs(domain, 'consistent scatter matrix') + else: + raise ValueError(f'No scatter matrix found for {xsdata_name}.') + xsdata.set_scatter_matrix_mgxs(scatt_mgxs, temperature=temperature, xs_type=xs_type, nuclide=[nuclide], diff --git a/tests/regression_tests/mgxs_library_ce_to_mg/inputs_true.dat b/tests/regression_tests/mgxs_library_ce_to_mg/inputs_true_multiplicity_matrix.dat similarity index 100% rename from tests/regression_tests/mgxs_library_ce_to_mg/inputs_true.dat rename to tests/regression_tests/mgxs_library_ce_to_mg/inputs_true_multiplicity_matrix.dat diff --git a/tests/regression_tests/mgxs_library_ce_to_mg/inputs_true_scatter_matrix.dat b/tests/regression_tests/mgxs_library_ce_to_mg/inputs_true_scatter_matrix.dat new file mode 100644 index 000000000..6e60f1b19 --- /dev/null +++ b/tests/regression_tests/mgxs_library_ce_to_mg/inputs_true_scatter_matrix.dat @@ -0,0 +1,217 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + eigenvalue + 100 + 10 + 5 + + + -0.63 -0.63 -1 0.63 0.63 1 + + + true + + + + + + 7 + + + 0.0 0.625 20000000.0 + + + 0.0 0.625 20000000.0 + + + 3 + + + 8 + + + 9 + + + 43 44 + total + flux + tracklength + + + 43 44 + total + total + tracklength + + + 43 44 + total + flux + tracklength + + + 43 44 + total + absorption + tracklength + + + 43 44 + total + flux + analog + + + 43 44 49 + total + nu-fission + analog + + + 43 44 + total + flux + analog + + + 43 44 49 53 + total + scatter + analog + + + 54 44 + total + flux + tracklength + + + 54 44 + total + total + tracklength + + + 54 44 + total + flux + tracklength + + + 54 44 + total + absorption + tracklength + + + 54 44 + total + flux + analog + + + 54 44 49 + total + nu-fission + analog + + + 54 44 + total + flux + analog + + + 54 44 49 53 + total + scatter + analog + + + 65 44 + total + flux + tracklength + + + 65 44 + total + total + tracklength + + + 65 44 + total + flux + tracklength + + + 65 44 + total + absorption + tracklength + + + 65 44 + total + flux + analog + + + 65 44 49 + total + nu-fission + analog + + + 65 44 + total + flux + analog + + + 65 44 49 53 + total + scatter + analog + + + diff --git a/tests/regression_tests/mgxs_library_ce_to_mg/test.py b/tests/regression_tests/mgxs_library_ce_to_mg/test.py index 075167f58..b68fbd6c3 100644 --- a/tests/regression_tests/mgxs_library_ce_to_mg/test.py +++ b/tests/regression_tests/mgxs_library_ce_to_mg/test.py @@ -9,7 +9,7 @@ from tests.regression_tests import config class MGXSTestHarness(PyAPITestHarness): - def __init__(self, *args, **kwargs): + def __init__(self, *args, scatter_mgxs_type=None, **kwargs): # Generate inputs using parent class routine super().__init__(*args, **kwargs) @@ -19,8 +19,8 @@ class MGXSTestHarness(PyAPITestHarness): # Initialize MGXS Library for a few cross section types self.mgxs_lib = openmc.mgxs.Library(self._model.geometry) self.mgxs_lib.by_nuclide = False - self.mgxs_lib.mgxs_types = ['total', 'absorption', 'nu-fission matrix', - 'nu-scatter matrix', 'multiplicity matrix'] + self.mgxs_lib.mgxs_types = ['total', 'absorption', 'nu-fission matrix'] + self.mgxs_lib.mgxs_types += scatter_mgxs_type self.mgxs_lib.energy_groups = energy_groups self.mgxs_lib.correction = None self.mgxs_lib.legendre_order = 3 @@ -69,9 +69,23 @@ class MGXSTestHarness(PyAPITestHarness): os.remove(f) -def test_mgxs_library_ce_to_mg(): +def test_mgxs_library_ce_to_mg_multiplicity_matrix(): # Set the input set to use the pincell model model = pwr_pin_cell() - harness = MGXSTestHarness('statepoint.10.h5', model) + harness = MGXSTestHarness( + 'statepoint.10.h5', model, + inputs_true='inputs_true_multiplicity_matrix.dat', + scatter_mgxs_type=['nu-scatter matrix', 'multiplicity matrix'] + ) + harness.main() + + +def test_mgxs_library_ce_to_mg_scatter_matrix(): + # Set the input set to use the pincell model + model = pwr_pin_cell() + + harness = MGXSTestHarness('statepoint.10.h5', model, + inputs_true='inputs_true_scatter_matrix.dat', + scatter_mgxs_type=['scatter matrix']) harness.main() From 219d82726fa63e2ae4fc34ef854fae391a185b04 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Sat, 30 May 2026 08:10:05 +0200 Subject: [PATCH 334/373] Allow tracklength estimator for neutron heating (#3915) Co-authored-by: Jon Shimwell Co-authored-by: Paul Romano --- src/tallies/tally.cpp | 20 ++++++++++++++-- tests/unit_tests/test_tally.py | 44 ++++++++++++++++++++++++++++++++++ 2 files changed, 62 insertions(+), 2 deletions(-) diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index 3fe48c1b0..e4ea56e59 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -644,8 +644,24 @@ void Tally::set_scores(const vector& scores) break; case HEATING: - if (settings::photon_transport) - estimator_ = TallyEstimator::COLLISION; + if (settings::photon_transport) { + // Photon heating requires a collision estimator (analog energy + // balance). However, if the tally only scores neutrons, we can keep the + // tracklength estimator since neutron heating uses kerma coefficients + // that support tracklength scoring. + bool neutron_only = false; + for (auto i_filt : filters_) { + auto pf = + dynamic_cast(model::tally_filters[i_filt].get()); + if (pf && pf->particles().size() == 1 && + pf->particles()[0].is_neutron()) { + neutron_only = true; + break; + } + } + if (!neutron_only) + estimator_ = TallyEstimator::COLLISION; + } break; case SCORE_PULSE_HEIGHT: { diff --git a/tests/unit_tests/test_tally.py b/tests/unit_tests/test_tally.py index 52647a36c..7136a621b 100644 --- a/tests/unit_tests/test_tally.py +++ b/tests/unit_tests/test_tally.py @@ -17,3 +17,47 @@ def test_tally_init_args(): assert tally.filters == [filter] assert tally.nuclides == ['U235'] assert tally.estimator == 'tracklength' + + +def test_heating_estimator_with_photon_transport(run_in_tmpdir): + """Test that a neutron-only heating tally uses the tracklength estimator + even when photon transport is enabled. + + Without a neutron particle filter, photon heating requires the collision + estimator (analog energy balance). But neutron heating has kerma + coefficients that support tracklength scoring, so a neutron-only tally + should keep the tracklength estimator. + """ + mat = openmc.Material() + mat.add_nuclide('Si28', 1.0) + mat.set_density('g/cm3', 2.3) + sph = openmc.Sphere(r=10.0, boundary_type='vacuum') + cell = openmc.Cell(fill=mat, region=-sph) + + model = openmc.Model() + model.geometry = openmc.Geometry([cell]) + model.settings.run_mode = 'fixed source' + model.settings.particles = 100 + model.settings.batches = 1 + model.settings.photon_transport = True + model.settings.source = openmc.IndependentSource( + space=openmc.stats.Point() + ) + + neutron_filter = openmc.ParticleFilter(['neutron']) + + # Neutron-only heating — should get tracklength estimator + t_neutron = openmc.Tally(name='heating_neutron') + t_neutron.filters = [neutron_filter] + t_neutron.scores = ['heating'] + + # No particle filter — should get collision estimator + t_all = openmc.Tally(name='heating_all') + t_all.scores = ['heating'] + + model.tallies = [t_neutron, t_all] + + sp_filename = model.run() + with openmc.StatePoint(sp_filename) as sp: + assert sp.tallies[t_neutron.id].estimator == 'tracklength' + assert sp.tallies[t_all.id].estimator == 'collision' From 111eb770668d2f8e39d7fd4524a08df8bf9819f5 Mon Sep 17 00:00:00 2001 From: EdenRochmanSharabi <91745090+EdenRochmanSharabi@users.noreply.github.com> Date: Sat, 30 May 2026 08:18:09 +0200 Subject: [PATCH 335/373] Implement SphericalMesh.get_indices_at_coords (#3919) Co-authored-by: Paul Romano --- openmc/mesh.py | 118 +++++++++++++++++++++++++++------- tests/unit_tests/test_mesh.py | 91 +++++++++++++++++++++++++- 2 files changed, 184 insertions(+), 25 deletions(-) diff --git a/openmc/mesh.py b/openmc/mesh.py index 61effd850..ff8e14577 100644 --- a/openmc/mesh.py +++ b/openmc/mesh.py @@ -3,7 +3,7 @@ import warnings from abc import ABC, abstractmethod from collections.abc import Iterable, Sequence, Mapping from functools import wraps -from math import pi, sqrt, atan2 +import math from numbers import Integral, Real from pathlib import Path from typing import Protocol @@ -11,12 +11,10 @@ from typing import Protocol import h5py import lxml.etree as ET import numpy as np -from pathlib import Path import openmc import openmc.checkvalue as cv from openmc.checkvalue import PathLike -from openmc.utility_funcs import change_directory from .bounding_box import BoundingBox from ._xml import get_elem_list, get_text from .mixin import IDManagerMixin @@ -291,7 +289,7 @@ class MeshBase(IDManagerMixin, ABC): """ mesh_type = 'regular' if 'type' not in group.keys() else group['type'][()].decode() mesh_id = int(group.name.split('/')[-1].lstrip('mesh ')) - mesh_name = '' if not 'name' in group else group['name'][()].decode() + mesh_name = '' if 'name' not in group else group['name'][()].decode() if mesh_type == 'regular': return RegularMesh.from_hdf5(group, mesh_id, mesh_name) @@ -1903,7 +1901,7 @@ class CylindricalMesh(StructuredMesh): self, r_grid: Sequence[float], z_grid: Sequence[float], - phi_grid: Sequence[float] = (0, 2*pi), + phi_grid: Sequence[float] = (0, 2*math.pi), origin: Sequence[float] = (0., 0., 0.), mesh_id: int | None = None, name: str = '', @@ -1960,7 +1958,7 @@ class CylindricalMesh(StructuredMesh): cv.check_length('mesh phi_grid', grid, 2) cv.check_increasing('mesh phi_grid', grid) grid = np.asarray(grid, dtype=float) - if np.any((grid < 0.0) | (grid > 2*pi)): + if np.any((grid < 0.0) | (grid > 2*math.pi)): raise ValueError("phi_grid values must be in [0, 2π].") self._phi_grid = grid @@ -2028,9 +2026,9 @@ class CylindricalMesh(StructuredMesh): return string def get_indices_at_coords( - self, - coords: Sequence[float] - ) -> tuple[int, int, int]: + self, + coords: Sequence[float] + ) -> tuple[int, int, int]: """Finds the index of the mesh element at the specified coordinates. .. versionadded:: 0.15.0 @@ -2046,7 +2044,7 @@ class CylindricalMesh(StructuredMesh): The r, phi, z indices """ - r_value_from_origin = sqrt((coords[0]-self.origin[0])**2 + (coords[1]-self.origin[1])**2) + r_value_from_origin = math.hypot(coords[0]-self.origin[0], coords[1]-self.origin[1]) if r_value_from_origin < self.r_grid[0] or r_value_from_origin > self.r_grid[-1]: raise ValueError( @@ -2070,13 +2068,13 @@ class CylindricalMesh(StructuredMesh): delta_x = coords[0] - self.origin[0] delta_y = coords[1] - self.origin[1] # atan2 returns values in -pi to +pi range - phi_value = atan2(delta_y, delta_x) + phi_value = math.atan2(delta_y, delta_x) if delta_x < 0 and delta_y < 0: # returned phi_value anticlockwise and negative - phi_value += 2 * pi + phi_value += 2 * math.pi if delta_x > 0 and delta_y < 0: # returned phi_value anticlockwise and negative - phi_value += 2 * pi + phi_value += 2 * math.pi phi_grid_values = np.array(self.phi_grid) @@ -2111,7 +2109,7 @@ class CylindricalMesh(StructuredMesh): dimension: Sequence[int] = (10, 10, 10), mesh_id: int | None = None, name: str = '', - phi_grid_bounds: Sequence[float] = (0.0, 2*pi), + phi_grid_bounds: Sequence[float] = (0.0, 2*math.pi), enclose_domain: bool = False, ) -> CylindricalMesh: """Create CylindricalMesh from a bounding box. @@ -2339,8 +2337,8 @@ class SphericalMesh(StructuredMesh): def __init__( self, r_grid: Sequence[float], - phi_grid: Sequence[float] = (0, 2*pi), - theta_grid: Sequence[float] = (0, pi), + phi_grid: Sequence[float] = (0, 2*math.pi), + theta_grid: Sequence[float] = (0, math.pi), origin: Sequence[float] = (0., 0., 0.), mesh_id: int | None = None, name: str = '', @@ -2397,7 +2395,7 @@ class SphericalMesh(StructuredMesh): cv.check_length('mesh theta_grid', grid, 2) cv.check_increasing('mesh theta_grid', grid) grid = np.asarray(grid, dtype=float) - if np.any((grid < 0.0) | (grid > pi)): + if np.any((grid < 0.0) | (grid > math.pi)): raise ValueError("theta_grid values must be in [0, π].") self._theta_grid = grid @@ -2411,7 +2409,7 @@ class SphericalMesh(StructuredMesh): cv.check_length('mesh phi_grid', grid, 2) cv.check_increasing('mesh phi_grid', grid) grid = np.asarray(grid, dtype=float) - if np.any((grid < 0.0) | (grid > 2*pi)): + if np.any((grid < 0.0) | (grid > 2*math.pi)): raise ValueError("phi_grid values must be in [0, 2π].") self._phi_grid = grid @@ -2483,8 +2481,8 @@ class SphericalMesh(StructuredMesh): dimension: Sequence[int] = (10, 10, 10), mesh_id: int | None = None, name: str = '', - phi_grid_bounds: Sequence[float] = (0.0, 2*pi), - theta_grid_bounds: Sequence[float] = (0.0, pi), + phi_grid_bounds: Sequence[float] = (0.0, 2*math.pi), + theta_grid_bounds: Sequence[float] = (0.0, math.pi), enclose_domain: bool = False, ) -> SphericalMesh: """Create SphericalMesh from a bounding box. @@ -2645,10 +2643,82 @@ class SphericalMesh(StructuredMesh): arr[..., 2] = z + origin[2] return arr - def get_indices_at_coords(self, coords: Sequence[float]) -> tuple: - raise NotImplementedError( - "get_indices_at_coords is not yet implemented for SphericalMesh" - ) + def get_indices_at_coords( + self, + coords: Sequence[float] + ) -> tuple[int, int, int]: + """Find the mesh cell indices containing the specified coordinates. + + .. versionadded:: 0.15.4 + + Parameters + ---------- + coords : Sequence[float] + Cartesian coordinates of the point as (x, y, z). + + Returns + ------- + tuple[int, int, int] + The r, theta, phi indices. + + Raises + ------ + ValueError + If the coordinates fall outside the mesh grid boundaries. + + """ + dx = coords[0] - self.origin[0] + dy = coords[1] - self.origin[1] + dz = coords[2] - self.origin[2] + + r_value = math.hypot(dx, dy, dz) + + if r_value < self.r_grid[0] or r_value > self.r_grid[-1]: + raise ValueError( + f'The r value {r_value} computed from the specified ' + f'coordinates is outside the r grid range ' + f'[{self.r_grid[0]}, {self.r_grid[-1]}].' + ) + + r_index = int(min( + np.searchsorted(self.r_grid, r_value, side='right') - 1, + len(self.r_grid) - 2 + )) + + if r_value == 0.0: + theta_value = 0.0 + phi_value = 0.0 + else: + theta_value = math.acos(dz / r_value) + phi_value = math.atan2(dy, dx) + if phi_value < 0: + phi_value += 2 * math.pi + + if theta_value < self.theta_grid[0] or theta_value > self.theta_grid[-1]: + raise ValueError( + f'The theta value {theta_value} computed from the specified ' + f'coordinates is outside the theta grid range ' + f'[{self.theta_grid[0]}, {self.theta_grid[-1]}].' + ) + + theta_index = int(min( + np.searchsorted(self.theta_grid, theta_value, side='right') - 1, + len(self.theta_grid) - 2 + )) + + if phi_value < self.phi_grid[0] or phi_value > self.phi_grid[-1]: + raise ValueError( + f'The phi value {phi_value} computed from the specified ' + f'coordinates is outside the phi grid range ' + f'[{self.phi_grid[0]}, {self.phi_grid[-1]}].' + ) + + phi_index = int(min( + np.searchsorted(self.phi_grid, phi_value, side='right') - 1, + len(self.phi_grid) - 2 + )) + + return (r_index, theta_index, phi_index) def require_statepoint_data(func): diff --git a/tests/unit_tests/test_mesh.py b/tests/unit_tests/test_mesh.py index 85cb68a83..9b1469fc5 100644 --- a/tests/unit_tests/test_mesh.py +++ b/tests/unit_tests/test_mesh.py @@ -1,4 +1,4 @@ -from math import pi +from math import pi, sqrt from tempfile import TemporaryDirectory from pathlib import Path import itertools @@ -1065,3 +1065,92 @@ def test_rectilinear_mesh_get_indices_at_coords(): mesh.get_indices_at_coords([0.5, -0.5, 110.]) with pytest.raises(ValueError): mesh.get_indices_at_coords([0.5, -20., 110.]) + + +def test_SphericalMesh_get_indices_at_coords(): + """Test get_indices_at_coords method for SphericalMesh""" + + # Basic mesh with default phi and theta grids (single angular bin) + mesh = openmc.SphericalMesh(r_grid=(0, 5, 10)) + + assert mesh.get_indices_at_coords([3, 0, 0]) == (0, 0, 0) + assert mesh.get_indices_at_coords([0, 0, 3]) == (0, 0, 0) + assert mesh.get_indices_at_coords([0, 0, -3]) == (0, 0, 0) + assert mesh.get_indices_at_coords([7, 0, 0]) == (1, 0, 0) + assert mesh.get_indices_at_coords([10, 0, 0]) == (1, 0, 0) + + # Out-of-bounds r + with pytest.raises(ValueError): + mesh.get_indices_at_coords([11, 0, 0]) + + mesh2 = openmc.SphericalMesh(r_grid=(2, 5, 10)) + with pytest.raises(ValueError): + mesh2.get_indices_at_coords([1, 0, 0]) + + # Multi-bin angular grids: use points clearly inside bins + mesh3 = openmc.SphericalMesh( + r_grid=(0, 5, 10), + theta_grid=(0, pi/4, pi/2, pi), + phi_grid=(0, pi/2, pi, 3*pi/2, 2*pi) + ) + + # Near z-axis: theta~0 -> bin 0 + assert mesh3.get_indices_at_coords([0.01, 0, 3]) == (0, 0, 0) + + # theta in (0, pi/4) -> bin 0: [1, 0, 2] theta=arccos(2/sqrt(5))~0.46 + assert mesh3.get_indices_at_coords([1, 0, 2]) == (0, 0, 0) + + # theta in (pi/4, pi/2) -> bin 1: [2, 0, 1] theta=arccos(1/sqrt(5))~1.107 + assert mesh3.get_indices_at_coords([2, 0, 1]) == (0, 1, 0) + + # theta in (pi/2, pi) -> bin 2: [1, 0, -2] theta=arccos(-2/sqrt(5))~2.034 + assert mesh3.get_indices_at_coords([1, 0, -2]) == (0, 2, 0) + + # phi in (pi/2, pi) -> bin 1: [-1, 1, 0.5] + assert mesh3.get_indices_at_coords([-1, 1, 0.5]) == (0, 1, 1) + + # phi in (pi, 3*pi/2) -> bin 2: [-1, -1, 0.5] + assert mesh3.get_indices_at_coords([-1, -1, 0.5]) == (0, 1, 2) + + # phi in (3*pi/2, 2*pi) -> bin 3: [1, -1, 0.5] + assert mesh3.get_indices_at_coords([1, -1, 0.5]) == (0, 1, 3) + + # Non-default origin + mesh4 = openmc.SphericalMesh( + r_grid=(0, 5, 10), + origin=(100, 200, 300) + ) + + assert mesh4.get_indices_at_coords([103, 200, 300]) == (0, 0, 0) + assert mesh4.get_indices_at_coords([100, 200, 307]) == (1, 0, 0) + + with pytest.raises(ValueError): + mesh4.get_indices_at_coords([111, 200, 300]) + + # Degenerate case: point at origin with r_grid starting at 0 + mesh5 = openmc.SphericalMesh(r_grid=(0, 5)) + assert mesh5.get_indices_at_coords([0, 0, 0]) == (0, 0, 0) + + # Out-of-bounds theta: restricted theta grid + mesh6 = openmc.SphericalMesh( + r_grid=(0, 10), + theta_grid=(0, pi/4) + ) + with pytest.raises(ValueError): + mesh6.get_indices_at_coords([5, 0, 0]) # theta=pi/2 > pi/4 + + # Out-of-bounds phi: restricted phi grid + mesh7 = openmc.SphericalMesh( + r_grid=(0, 10), + phi_grid=(0, pi/2) + ) + with pytest.raises(ValueError): + mesh7.get_indices_at_coords([-5, 0, 0]) # phi=pi > pi/2 + + # Diagonal point: verify r, theta, phi all computed correctly + r = 6.0 + val = r / sqrt(3) + result = mesh3.get_indices_at_coords([val, val, val]) + assert result[0] == 1 # r=6 in second bin [5, 10] + assert result[1] == 1 # theta=arccos(1/sqrt(3))~0.955, in (pi/4, pi/2) + assert result[2] == 0 # phi=pi/4, in [0, pi/2) From db322f2c5dff390bf906c6aed6bd885924d778d5 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Mon, 8 Jun 2026 13:22:32 -0500 Subject: [PATCH 336/373] Add section in depletion user's guide about comparing to other codes (#3955) --- docs/source/usersguide/depletion.rst | 39 ++++++++++++++++++++++++ openmc/model/model.py | 44 ++++++++++++++-------------- tests/unit_tests/test_lib.py | 4 +-- 3 files changed, 63 insertions(+), 24 deletions(-) diff --git a/docs/source/usersguide/depletion.rst b/docs/source/usersguide/depletion.rst index 261900ce6..9a22adf01 100644 --- a/docs/source/usersguide/depletion.rst +++ b/docs/source/usersguide/depletion.rst @@ -449,3 +449,42 @@ to transfer xenon from one material to another, you'd use:: ... integrator.add_transfer_rate(mat1, ['Xe'], 0.1, destination_material=mat2) + +Comparing to Other Codes +======================== + +Comparing depletion results from OpenMC with those from another code, such as +MCNP or Serpent, requires more than constructing equivalent transport models. +At each depletion step, differences in the transport solution, nuclear data, +reaction rate normalization, and numerical integration can all affect the +result. Small differences can also accumulate over successive depletion steps. + +For a meaningful comparison, align as many of the following inputs and methods +as possible: + +- Geometry and material definitions and associated physical properties such as + temperature +- Neutron cross section library (e.g., ENDF/B-VIII.0) +- Treatment of thermal scattering and unresolved resonance probability tables +- Neutron reactions accounted for in the depletion chain +- Decay data in the depletion chain +- Isomeric branching ratios for reactions in the depletion chain +- Fission product yields in the depletion chain +- Fission product yield interpolation method + (``CoupledOperator(fission_yield_mode=...)``) +- Reaction rate normalization, including fission Q values + (``CoupledOperator(fission_q=...)``) +- Depletion integration method (``PredictorIntegrator``, ``CECMIntegrator``, + etc.) and time-step sizes + +When comparing to codes that use ACE format cross sections, it is recommended to +directly convert the ACE files to HDF5 format using functionality from the +:mod:`openmc.data` module (see :ref:`create_xs_library`). Some of the +LANL-distributed ACE libraries used with MCNP have also been converted to HDF5 +format and are available for download at https://openmc.org/data. + +Even after these choices have been aligned, exact agreement should not be +expected. Codes may use different approximations or numerical methods that +cannot be configured identically. When investigating a discrepancy, first +compare transport results and one-group reaction rates at the initial time, then +compare changes over subsequent timesteps. diff --git a/openmc/model/model.py b/openmc/model/model.py index 11c26d4e7..56c0e7a49 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -265,22 +265,22 @@ class Model: denom_tally = openmc.Tally(name='IFP denominator') denom_tally.scores = ['ifp-denominator'] self.tallies.append(denom_tally) - - # TODO: This should also be incorporated into lower-level calls in + + # TODO: This should also be incorporated into lower-level calls in # settings.py, but it requires information about the tallies currently # on the active Model def _assign_fw_cadis_tally_IDs(self): - # Verify that all tallies assigned as targets on WeightWindowGenerators - # exist within model.tallies. If this is the case, convert the .targets + # Verify that all tallies assigned as targets on WeightWindowGenerators + # exist within model.tallies. If this is the case, convert the .targets # attribute of each WeightWindowGenerator to a sequence of tally IDs. if len(self.settings.weight_window_generators) == 0: return - + # List of valid tally IDs reference_tally_ids = np.asarray([tal.id for tal in self.tallies]) - + for wwg in self.settings.weight_window_generators: - # Only proceeds if the "targets" attribute is an openmc.Tallies, + # Only proceeds if the "targets" attribute is an openmc.Tallies, # which means it hasn't been checked against model.tallies. if isinstance(wwg.targets, openmc.Tallies): id_vec = [] @@ -291,7 +291,7 @@ class Model: if tal == reference_tal: id_next = reference_tal.id break - + if id_next == None: raise RuntimeError( f'Local FW-CADIS target tally {tal.id} not found on model.tallies!') @@ -1750,8 +1750,8 @@ class Model: def _auto_generate_mgxs_lib( model: openmc.model.model, groups: openmc.mgxs.EnergyGroups, - correction: str | none, - directory: pathlike, + correction: str | None, + directory: PathLike, ) -> openmc.mgxs.Library: """ Automatically generate a multi-group cross section libray from a model @@ -1958,7 +1958,7 @@ class Model: # Set materials on the model model.materials = [material] - if temperature != None: + if temperature is not None: model.materials[-1].temperature = temperature # Settings @@ -1985,7 +1985,7 @@ class Model: mgxs_lib = Model._auto_generate_mgxs_lib( model, groups, correction, directory) - if temperature != None: + if temperature is not None: return mgxs_lib.get_xsdata(domain=material, xsdata_name=name, temperature=temperature) else: @@ -2058,12 +2058,12 @@ class Model: ) temp_settings = {} - if temperature_settings == None: + if temperature_settings is None: temp_settings = self.settings.temperature else: temp_settings = temperature_settings - if temperatures == None: + if temperatures is None: mgxs_sets = [] for material in self.materials: xs_data = Model._isothermal_infinite_media_mgxs( @@ -2236,7 +2236,7 @@ class Model: model = openmc.Model() model.geometry = stoch_geom - if temperature != None: + if temperature is not None: for material in model.geometry.get_all_materials().values(): material.temperature = temperature @@ -2260,7 +2260,7 @@ class Model: model, groups, correction, directory) # Fetch all of the isothermal results. - if temperature != None: + if temperature is not None: return { mat.name : mgxs_lib.get_xsdata(domain=mat, xsdata_name=mat.name, temperature=temperature) @@ -2346,12 +2346,12 @@ class Model: ) temp_settings = {} - if temperature_settings == None: + if temperature_settings is None: temp_settings = self.settings.temperature else: temp_settings = temperature_settings - if temperatures == None: + if temperatures is None: mgxs_sets = Model._isothermal_stochastic_slab_mgxs( geo, groups, @@ -2444,7 +2444,7 @@ class Model: model = copy.deepcopy(input_model) model.tallies = openmc.Tallies() - if temperature != None: + if temperature is not None: for material in model.geometry.get_all_materials().values(): material.temperature = temperature @@ -2460,7 +2460,7 @@ class Model: model, groups, correction, directory) # Fetch all of the isothermal results. - if temperature != None: + if temperature is not None: return { mat.name : mgxs_lib.get_xsdata(domain=mat, xsdata_name=mat.name, temperature=temperature) @@ -2515,12 +2515,12 @@ class Model: entries in openmc.Settings.temperature_settings. """ temp_settings = {} - if temperature_settings == None: + if temperature_settings is None: temp_settings = self.settings.temperature else: temp_settings = temperature_settings - if temperatures == None: + if temperatures is None: mgxs_sets = Model._isothermal_materialwise_mgxs( self, groups, diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index 51e648dcf..6926bc11b 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -251,9 +251,9 @@ def test_material(lib_init): m.name = "Not hot borated water" assert m.name == "Not hot borated water" - assert m.depletable == False + assert not m.depletable m.depletable = True - assert m.depletable == True + assert m.depletable def test_properties_density(lib_init): From 4f6a25e00aea8fe66e55bd182932193bf83061de Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Mon, 8 Jun 2026 16:08:08 -0500 Subject: [PATCH 337/373] Introduce new C API function for slice plots (#3806) --- include/openmc/capi.h | 5 + include/openmc/plot.h | 114 +++++---- openmc/lib/plot.py | 358 ++++++++++++++-------------- openmc/model/model.py | 155 ++++++++++-- src/plot.cpp | 202 +++++++++++++++- tests/unit_tests/test_lib.py | 36 ++- tests/unit_tests/test_slice_data.py | 168 +++++++++++++ 7 files changed, 755 insertions(+), 283 deletions(-) create mode 100644 tests/unit_tests/test_slice_data.py diff --git a/include/openmc/capi.h b/include/openmc/capi.h index 911654d31..6b78145a4 100644 --- a/include/openmc/capi.h +++ b/include/openmc/capi.h @@ -123,8 +123,13 @@ int openmc_new_filter(const char* type, int32_t* index); int openmc_next_batch(int* status); int openmc_nuclide_name(int index, const char** name); int openmc_plot_geometry(); +// Deprecated; use openmc_slice_data. int openmc_id_map(const void* slice, int32_t* data_out); +// Deprecated; use openmc_slice_data. int openmc_property_map(const void* slice, double* data_out); +int openmc_slice_data(const double origin[3], const double u_span[3], + const double v_span[3], const size_t pixels[2], bool show_overlaps, int level, + int32_t filter_index, int32_t* geom_data, double* property_data); int openmc_get_plot_index(int32_t id, int32_t* index); int openmc_plot_get_id(int32_t index, int32_t* id); int openmc_plot_set_id(int32_t index, int32_t id); diff --git a/include/openmc/plot.h b/include/openmc/plot.h index 6c00fc2f6..f97d31384 100644 --- a/include/openmc/plot.h +++ b/include/openmc/plot.h @@ -18,6 +18,8 @@ #include "openmc/position.h" #include "openmc/random_lcg.h" #include "openmc/ray.h" +#include "openmc/tallies/filter.h" +#include "openmc/tallies/filter_match.h" #include "openmc/xml_interface.h" namespace openmc { @@ -148,10 +150,11 @@ public: struct IdData { // Constructor - IdData(size_t h_res, size_t v_res); + IdData(size_t h_res, size_t v_res, bool include_filter = false); // Methods - void set_value(size_t y, size_t x, const GeometryState& p, int level); + void set_value(size_t y, size_t x, const Particle& p, int level, + Filter* filter = nullptr, FilterMatch* match = nullptr); void set_overlap(size_t y, size_t x); // Members @@ -160,16 +163,34 @@ struct IdData { struct PropertyData { // Constructor - PropertyData(size_t h_res, size_t v_res); + PropertyData(size_t h_res, size_t v_res, bool include_filter = false); // Methods - void set_value(size_t y, size_t x, const GeometryState& p, int level); + void set_value(size_t y, size_t x, const Particle& p, int level, + Filter* filter = nullptr, FilterMatch* match = nullptr); void set_overlap(size_t y, size_t x); // Members tensor::Tensor data_; //!< 2D array of temperature & density data }; +struct RasterData { + // Constructor + RasterData(size_t h_res, size_t v_res, bool include_filter = false); + + // Methods + void set_value(size_t y, size_t x, const Particle& p, int level, + Filter* filter = nullptr, FilterMatch* match = nullptr); + void set_overlap(size_t y, size_t x); + + // Members + tensor::Tensor + id_data_; //!< [v_res, h_res, 3 or 4]: cell, instance, mat, [filter_bin] + tensor::Tensor + property_data_; //!< [v_res, h_res, 2]: temperature, density + bool include_filter_; //!< Whether filter bin index is included +}; + //=============================================================================== // Plot class //=============================================================================== @@ -177,7 +198,7 @@ struct PropertyData { class SlicePlotBase { public: template - T get_map() const; + T get_map(int32_t filter_index = -1) const; enum class PlotBasis { xy = 1, xz = 2, yz = 3 }; @@ -188,70 +209,65 @@ public: // Members public: - Position origin_; //!< Plot origin in geometry - Position width_; //!< Plot width in geometry - PlotBasis basis_; //!< Plot basis (XY/XZ/YZ) - array pixels_; //!< Plot size in pixels - bool slice_color_overlaps_; //!< Show overlapping cells? - int slice_level_ {-1}; //!< Plot universe level + Position origin_; //!< Plot origin in geometry + Direction u_span_; //!< Full-width span vector in geometry + Direction v_span_; //!< Full-height span vector in geometry + array pixels_; //!< Plot size in pixels + bool show_overlaps_; //!< Show overlapping cells? + int slice_level_ {-1}; //!< Plot universe level private: }; template -T SlicePlotBase::get_map() const +T SlicePlotBase::get_map(int32_t filter_index) const { size_t width = pixels_[0]; size_t height = pixels_[1]; - // get pixel size - double in_pixel = (width_[0]) / static_cast(width); - double out_pixel = (width_[1]) / static_cast(height); - - // size data array - T data(width, height); - - // setup basis indices and initial position centered on pixel - int in_i, out_i; - Position xyz = origin_; - switch (basis_) { - case PlotBasis::xy: - in_i = 0; - out_i = 1; - break; - case PlotBasis::xz: - in_i = 0; - out_i = 2; - break; - case PlotBasis::yz: - in_i = 1; - out_i = 2; - break; - default: - UNREACHABLE(); + // Determine if filter is being used + bool include_filter = (filter_index >= 0); + Filter* filter = nullptr; + if (include_filter) { + filter = model::tally_filters[filter_index].get(); } - // set initial position - xyz[in_i] = origin_[in_i] - width_[0] / 2. + in_pixel / 2.; - xyz[out_i] = origin_[out_i] + width_[1] / 2. - out_pixel / 2.; + // size data array + T data(width, height, include_filter); - // arbitrary direction - Direction dir = {1. / std::sqrt(2.), 1. / std::sqrt(2.), 0.0}; + // compute pixel steps and top-left pixel center + Direction u_step = u_span_ / static_cast(width); + Direction v_step = v_span_ / static_cast(height); + + Position start = + origin_ - 0.5 * u_span_ + 0.5 * v_span_ + 0.5 * u_step - 0.5 * v_step; + + // Validate that span vectors define a valid plane + Position cross = u_span_.cross(v_span_); + if (cross.norm() == 0.0) { + fatal_error("Slice span vectors are invalid (zero area)."); + } + + // Use an arbitrary direction that is not aligned with any coordinate axis. + // The direction has no physical meaning for plotting but is used by + // Surface::sense() to break ties when a pixel is coincident with a surface. + Direction dir = {1.0 / std::sqrt(2.0), 1.0 / std::sqrt(2.0), 0.0}; #pragma omp parallel { - GeometryState p; - p.r() = xyz; + Particle p; + p.r() = start; p.u() = dir; p.coord(0).universe() = model::root_universe; int level = slice_level_; int j {}; + FilterMatch match; #pragma omp for for (int y = 0; y < height; y++) { - p.r()[out_i] = xyz[out_i] - out_pixel * y; + Position row = start - v_step * static_cast(y); for (int x = 0; x < width; x++) { - p.r()[in_i] = xyz[in_i] + in_pixel * x; + p.r() = row + u_step * static_cast(x); p.n_coord() = 1; // local variables bool found_cell = exhaustive_find_cell(p); @@ -260,9 +276,9 @@ T SlicePlotBase::get_map() const j = level; } if (found_cell) { - data.set_value(y, x, p, j); + data.set_value(y, x, p, j, filter, &match); } - if (slice_color_overlaps_ && check_cell_overlap(p, false)) { + if (show_overlaps_ && check_cell_overlap(p, false)) { data.set_overlap(y, x); } } // inner for @@ -297,6 +313,8 @@ public: void print_info() const override; PlotType type_; //!< Plot type (Slice/Voxel) + Position width_; //!< Axis-aligned width from plot.xml + PlotBasis basis_; //!< Basis from plot.xml for slice plots int meshlines_width_; //!< Width of lines added to the plot int index_meshlines_mesh_ {-1}; //!< Index of the mesh to draw on the plot RGBColor meshlines_color_; //!< Color of meshlines on the plot diff --git a/openmc/lib/plot.py b/openmc/lib/plot.py index 90af80d5b..44d6ac273 100644 --- a/openmc/lib/plot.py +++ b/openmc/lib/plot.py @@ -9,6 +9,7 @@ from .core import _FortranObjectWithID from .error import _error_handler import numpy as np +import warnings class _Position(Structure): @@ -51,218 +52,209 @@ class _Position(Structure): return f"({self.x}, {self.y}, {self.z})" -class _PlotBase(Structure): - """A structure defining a 2-D geometry slice with underlying c-types +def _extract_slice_data_args(plot): + """Convert a legacy plot-like object into slice_data keyword arguments.""" + try: + kwargs = { + 'origin': tuple(plot.origin), + 'width': (plot.width, plot.height), + 'basis': plot.basis, + 'pixels': (plot.h_res, plot.v_res), + 'show_overlaps': getattr(plot, 'color_overlaps', False), + 'level': getattr(plot, 'level', -1), + } + except AttributeError as exc: + raise TypeError( + "plot must be a legacy plot-like object with origin, width, " + "height, basis, h_res, and v_res attributes." + ) from exc + return kwargs - C-Type Attributes - ----------------- - origin_ : openmc.lib.plot._Position - A position defining the origin of the plot. - width_ : openmc.lib.plot._Position - The width of the plot along the x, y, and z axes, respectively - basis_ : c_int - The axes basis of the plot view. - pixels_ : c_size_t[3] - The resolution of the plot in the horizontal and vertical dimensions - color_overlaps_ : c_bool - Whether to assign unique IDs (-3) to overlapping regions. - level_ : c_int - The universe level for the plot view - Attributes +_dll.openmc_slice_data.argtypes = [ + POINTER(c_double * 3), # origin + POINTER(c_double * 3), # u_span + POINTER(c_double * 3), # v_span + POINTER(c_size_t * 2), # pixels + c_bool, # show_overlaps + c_int, # level + c_int32, # filter_index + POINTER(c_int32), # geom_data + POINTER(c_double), # property_data (can be None) +] +_dll.openmc_slice_data.restype = c_int +_dll.openmc_slice_data.errcheck = _error_handler + + +def slice_data(origin, width=None, basis='xy', u_span=None, v_span=None, + pixels=None, show_overlaps=False, level=-1, filter=None, + include_properties=True): + """Generate a 2D raster of geometry and property data for plotting. + + Parameters ---------- - origin : tuple or list of ndarray - Origin (center) of the plot - width : float - The horizontal dimension of the plot in geometry units (cm) - height : float - The vertical dimension of the plot in geometry units (cm) - basis : string - One of {'xy', 'xz', 'yz'} indicating the horizontal and vertical - axes of the plot. - h_res : int - The horizontal resolution of the plot in pixels - v_res : int - The vertical resolution of the plot in pixels - level : int - The universe level for the plot (default: -1 -> all universes shown) + origin : sequence of float + Center position of the plot [x, y, z] + width : sequence of float + Width of the plot [horizontal, vertical]. Mutually exclusive with + u_span/v_span. + basis : {'xy', 'xz', 'yz'} or int + Plot basis. Ignored if u_span/v_span are provided. + u_span : sequence of float, optional + Full-width span vector for the horizontal axis (3 values). Mutually + exclusive with width. + v_span : sequence of float, optional + Full-height span vector for the vertical axis (3 values). Mutually + exclusive with width. + pixels : sequence of int + Number of pixels [horizontal, vertical] + show_overlaps : bool, optional + Whether to detect overlapping cells + level : int, optional + Universe level (-1 for deepest) + filter : openmc.lib.Filter, optional + Filter for bin index lookup + include_properties : bool, optional + Whether to compute temperature/density + + Returns + ------- + geom_data : numpy.ndarray + Array of shape (v_res, h_res, 3) or (v_res, h_res, 4) with int32 dtype. + Contains [cell_id, cell_instance, material_id] when no filter is provided, + or [cell_id, cell_instance, material_id, filter_bin] when a filter is provided. + property_data : numpy.ndarray or None + Array of shape (v_res, h_res, 2) with float64 dtype containing + [temperature, density], or None if include_properties=False """ - _fields_ = [('origin_', _Position), - ('width_', _Position), - ('basis_', c_int), - ('pixels_', 3*c_size_t), - ('color_overlaps_', c_bool), - ('level_', c_int)] + if pixels is None: + raise ValueError("pixels must be specified.") + if len(pixels) != 2: + raise ValueError("pixels must be a length-2 sequence.") - def __init__(self): - self.level_ = -1 - self.basis_ = 1 - self.color_overlaps_ = False + if width is not None and (u_span is not None or v_span is not None): + raise ValueError("width is mutually exclusive with u_span/v_span.") - @property - def origin(self): - return self.origin_ - - @origin.setter - def origin(self, origin): - self.origin_.x = origin[0] - self.origin_.y = origin[1] - self.origin_.z = origin[2] - - @property - def width(self): - return self.width_.x - - @width.setter - def width(self, width): - self.width_.x = width - - @property - def height(self): - return self.width_.y - - @height.setter - def height(self, height): - self.width_.y = height - - @property - def basis(self): - if self.basis_ == 1: - return 'xy' - elif self.basis_ == 2: - return 'xz' - elif self.basis_ == 3: - return 'yz' - - raise ValueError(f"Plot basis {self.basis_} is invalid") - - @basis.setter - def basis(self, basis): + if u_span is not None or v_span is not None: + if u_span is None or v_span is None: + raise ValueError("Both u_span and v_span must be provided.") + u_span = np.asarray(u_span, dtype=float) + v_span = np.asarray(v_span, dtype=float) + if u_span.shape != (3,) or v_span.shape != (3,): + raise ValueError("u_span and v_span must be length-3 sequences.") + u_norm = np.linalg.norm(u_span) + v_norm = np.linalg.norm(v_span) + if u_norm == 0.0 or v_norm == 0.0: + raise ValueError("u_span and v_span must be non-zero vectors.") + dot = float(np.dot(u_span, v_span)) + ortho_tol = 1.0e-10 * u_norm * v_norm + if abs(dot) > ortho_tol: + raise ValueError("u_span and v_span must be orthogonal.") + else: + if width is None: + raise ValueError("width must be provided when u_span/v_span are not set.") + if len(width) != 2: + raise ValueError("width must be a length-2 sequence.") + basis_map = {'xy': 1, 'xz': 2, 'yz': 3} if isinstance(basis, str): - valid_bases = ('xy', 'xz', 'yz') basis = basis.lower() - if basis not in valid_bases: + if basis not in basis_map: raise ValueError(f"{basis} is not a valid plot basis.") - - if basis == 'xy': - self.basis_ = 1 - elif basis == 'xz': - self.basis_ = 2 - elif basis == 'yz': - self.basis_ = 3 - return - - if isinstance(basis, int): - valid_bases = (1, 2, 3) - if basis not in valid_bases: + basis = basis_map[basis] + elif isinstance(basis, int): + if basis not in basis_map.values(): raise ValueError(f"{basis} is not a valid plot basis.") - self.basis_ = basis - return + else: + raise ValueError(f"{basis} is not a valid plot basis.") - raise ValueError(f"{basis} of type {type(basis)} is an invalid plot basis") + if basis == 1: + u_span = np.array([width[0], 0.0, 0.0], dtype=float) + v_span = np.array([0.0, width[1], 0.0], dtype=float) + elif basis == 2: + u_span = np.array([width[0], 0.0, 0.0], dtype=float) + v_span = np.array([0.0, 0.0, width[1]], dtype=float) + else: + u_span = np.array([0.0, width[0], 0.0], dtype=float) + v_span = np.array([0.0, 0.0, width[1]], dtype=float) - @property - def h_res(self): - return self.pixels_[0] + origin = np.asarray(origin, dtype=float) + if origin.shape != (3,): + raise ValueError("origin must be a length-3 sequence.") - @h_res.setter - def h_res(self, h_res): - self.pixels_[0] = h_res + # Prepare ctypes arrays + origin_arr = (c_double * 3)(*origin) + u_span_arr = (c_double * 3)(*u_span) + v_span_arr = (c_double * 3)(*v_span) + pixels_arr = (c_size_t * 2)(*pixels) - @property - def v_res(self): - return self.pixels_[1] + # Get internal filter index from filter ID if filter is provided + if filter is not None: + filter_index = c_int32() + _dll.openmc_get_filter_index(filter.id, filter_index) + filter_index = filter_index.value + else: + filter_index = -1 - @v_res.setter - def v_res(self, v_res): - self.pixels_[1] = v_res + # Allocate output arrays with dynamic size based on filter + n_geom_fields = 4 if filter is not None else 3 + geom_data = np.zeros((pixels[1], pixels[0], n_geom_fields), dtype=np.int32) + if include_properties: + property_data = np.zeros((pixels[1], pixels[0], 2), dtype=np.float64) + prop_ptr = property_data.ctypes.data_as(POINTER(c_double)) + else: + property_data = None + prop_ptr = None - @property - def level(self): - return int(self.level_) + _dll.openmc_slice_data( + origin_arr, + u_span_arr, + v_span_arr, + pixels_arr, + show_overlaps, + level, + filter_index, + geom_data.ctypes.data_as(POINTER(c_int32)), + prop_ptr + ) - @level.setter - def level(self, level): - self.level_ = level - - @property - def color_overlaps(self): - return self.color_overlaps_ - - @color_overlaps.setter - def color_overlaps(self, color_overlaps): - self.color_overlaps_ = color_overlaps - - def __repr__(self): - out_str = ["-----", - "Plot:", - "-----", - f"Origin: {self.origin}", - f"Width: {self.width}", - f"Height: {self.height}", - f"Basis: {self.basis}", - f"HRes: {self.h_res}", - f"VRes: {self.v_res}", - f"Color Overlaps: {self.color_overlaps}", - f"Level: {self.level}"] - return '\n'.join(out_str) - - -_dll.openmc_id_map.argtypes = [POINTER(_PlotBase), POINTER(c_int32)] -_dll.openmc_id_map.restype = c_int -_dll.openmc_id_map.errcheck = _error_handler + return geom_data, property_data def id_map(plot): + """Deprecated compatibility wrapper for geometry ID maps. + + This function is kept for compatibility and will be removed in a future + release. Use `slice_data(..., include_properties=False)` instead. """ - Generate a 2-D map of cell and material IDs. Used for in-memory image - generation. + warnings.warn( + "openmc.lib.id_map is deprecated and will be removed in a future " + "release; use openmc.lib.slice_data(..., include_properties=False).", + FutureWarning, + ) - Parameters - ---------- - plot : openmc.lib.plot._PlotBase - Object describing the slice of the model to be generated - - Returns - ------- - id_map : numpy.ndarray - A NumPy array with shape (vertical pixels, horizontal pixels, 3) of - OpenMC property ids with dtype int32. The last dimension of the array - contains, in order, cell IDs, cell instances, and material IDs. - - """ - img_data = np.zeros((plot.v_res, plot.h_res, 3), - dtype=np.dtype('int32')) - _dll.openmc_id_map(plot, img_data.ctypes.data_as(POINTER(c_int32))) - return img_data - - -_dll.openmc_property_map.argtypes = [POINTER(_PlotBase), POINTER(c_double)] -_dll.openmc_property_map.restype = c_int -_dll.openmc_property_map.errcheck = _error_handler + kwargs = _extract_slice_data_args(plot) + geom_data, _ = slice_data(include_properties=False, **kwargs) + return geom_data[:, :, :3] def property_map(plot): + """Deprecated compatibility wrapper for temperature/density maps. + + This function is kept for compatibility and will be removed in a future + release. Use `slice_data(..., include_properties=True)` instead. """ - Generate a 2-D map of cell temperatures and material densities. Used for - in-memory image generation. + warnings.warn( + "openmc.lib.property_map is deprecated and will be removed in a " + "future release; use openmc.lib.slice_data(..., " + "include_properties=True).", + FutureWarning, + ) - Parameters - ---------- - plot : openmc.lib.plot._PlotBase - Object describing the slice of the model to be generated - - Returns - ------- - property_map : numpy.ndarray - A NumPy array with shape (vertical pixels, horizontal pixels, 2) of - OpenMC property ids with dtype float - - """ - prop_data = np.zeros((plot.v_res, plot.h_res, 2)) - _dll.openmc_property_map(plot, prop_data.ctypes.data_as(POINTER(c_double))) + kwargs = _extract_slice_data_args(plot) + _, prop_data = slice_data(include_properties=True, **kwargs) return prop_data + _dll.openmc_get_plot_index.argtypes = [c_int32, POINTER(c_int32)] _dll.openmc_get_plot_index.restype = c_int _dll.openmc_get_plot_index.errcheck = _error_handler diff --git a/openmc/model/model.py b/openmc/model/model.py index 56c0e7a49..d927b65ae 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -292,7 +292,7 @@ class Model: id_next = reference_tal.id break - if id_next == None: + if id_next is None: raise RuntimeError( f'Local FW-CADIS target tally {tal.id} not found on model.tallies!') else: @@ -1127,28 +1127,148 @@ class Model: array contains cell IDs, cell instances, and material IDs (in that order). """ + ids, _ = self.slice_data( + origin=origin, + width=width, + pixels=pixels, + basis=basis, + show_overlaps=color_overlaps, + level=-1, + include_properties=False, + **init_kwargs, + ) + return ids + + def slice_data( + self, + origin: Sequence[float] | None = None, + width: Sequence[float] | None = None, + pixels: int | Sequence[int] = 40000, + basis: str = 'xy', + u_span: Sequence[float] | None = None, + v_span: Sequence[float] | None = None, + show_overlaps: bool = False, + level: int = -1, + filter: openmc.Filter | None = None, + include_properties: bool = True, + **init_kwargs + ) -> tuple[np.ndarray, np.ndarray | None]: + """Generate geometry and property data for a 2D plot slice. + + This method combines the functionality of :meth:`id_map` and property + mapping into a single call, avoiding duplicate geometry lookups. It also + supports filter bin index lookup for tally visualization. + + .. versionadded:: 0.16.0 + + Parameters + ---------- + origin : Sequence[float], optional + Origin of the plot. If unspecified, this argument defaults to the + center of the bounding box if the bounding box does not contain inf + values for the provided basis, otherwise (0.0, 0.0, 0.0). + width : Sequence[float], optional + Width of the plot. If unspecified, this argument defaults to the + width of the bounding box if the bounding box does not contain inf + values for the provided basis, otherwise (10.0, 10.0). + pixels : int | Sequence[int], optional + If an iterable of ints is provided then this directly sets the + number of pixels to use in each basis direction. If a single int is + provided then this sets the total number of pixels in the plot and + the number of pixels in each basis direction is calculated from this + total and the image aspect ratio based on the width argument. + basis : {'xy', 'yz', 'xz'}, optional + Basis of the plot. + u_span : Sequence[float], optional + Full-width span vector for an oriented slice (3 values). Mutually + exclusive with width. + v_span : Sequence[float], optional + Full-height span vector for an oriented slice (3 values). Mutually + exclusive with width. + show_overlaps : bool, optional + Whether to identify and assign unique IDs (-3) to overlapping + regions. If False, overlapping regions will be assigned the ID of + the lowest-numbered cell that occupies that region. Defaults to + False. + level : int, optional + Universe level to plot (-1 for deepest). Defaults to -1. + filter : openmc.Filter, optional + If provided, the information for each pixel also includes an index + in the filter corresponding to the pixel position. + include_properties : bool, optional + Whether to include temperature/density data. Defaults to True. + **init_kwargs + Keyword arguments passed to :meth:`Model.init_lib`. + + Returns + ------- + geom_data : numpy.ndarray + Shape (v_res, h_res, 3) or (v_res, h_res, 4) int32 array. Contains + [cell_id, cell_instance, material_id] when no filter, or [cell_id, + cell_instance, material_id, filter_bin] with filter. + property_data : numpy.ndarray or None + Shape (v_res, h_res, 2) float64 array with [temperature, density], + or None if include_properties=False. + """ import openmc.lib - origin, width, pixels = self._set_plot_defaults( - origin, width, pixels, basis) + if width is not None and (u_span is not None or v_span is not None): + raise ValueError("width is mutually exclusive with u_span/v_span.") - # initialize the openmc.lib.plot._PlotBase object - plot_obj = openmc.lib.plot._PlotBase() - plot_obj.origin = origin - plot_obj.width = width[0] - plot_obj.height = width[1] - plot_obj.h_res = pixels[0] - plot_obj.v_res = pixels[1] - plot_obj.basis = basis - plot_obj.color_overlaps = color_overlaps + if u_span is not None or v_span is not None: + if u_span is None or v_span is None: + raise ValueError("Both u_span and v_span must be provided.") + if origin is None: + origin = (0.0, 0.0, 0.0) + if isinstance(pixels, int): + u_norm = np.linalg.norm(u_span) + v_norm = np.linalg.norm(v_span) + aspect_ratio = u_norm / v_norm + pixels_y = math.sqrt(pixels / aspect_ratio) + pixels = (int(pixels / pixels_y), int(pixels_y)) + else: + origin, width, pixels = self._set_plot_defaults( + origin, width, pixels, basis) # Silence output by default. Also set arguments to start in volume # calculation mode to avoid loading cross sections init_kwargs.setdefault('output', False) init_kwargs.setdefault('args', ['-c']) + # If filter does not already appear in the model, temporarily add a + # tally with the filter + original_length = len(self.tallies) + if filter is not None: + filter_ids = {f.id for t in self.tallies for f in t.filters} + if filter.id not in filter_ids: + # Create temporary tally while preserving ID assignment + next_id = openmc.Tally.next_id + temp_tally = openmc.Tally() + temp_tally.filters = [filter] + temp_tally.scores = ['flux'] + self.tallies.append(temp_tally) + openmc.Tally.used_ids.remove(temp_tally.id) + openmc.Tally.next_id = next_id + with openmc.lib.TemporarySession(self, **init_kwargs): - return openmc.lib.id_map(plot_obj) + geom_data, property_data = openmc.lib.slice_data( + origin=origin, + width=width, + basis=basis, + u_span=u_span, + v_span=v_span, + pixels=pixels, + show_overlaps=show_overlaps, + level=level, + filter=filter, + include_properties=include_properties, + ) + + # If filter was temporarily added, remove it + if len(self.tallies) > original_length: + self.tallies.pop() + + return geom_data, property_data @add_plot_params def plot( @@ -1216,13 +1336,14 @@ class Model: "openmc.config before plotting.") break - # Get ID map from the C API - id_map = self.id_map( + # Get plot IDs from the C API + id_map, _ = self.slice_data( origin=origin, width=width, pixels=pixels, basis=basis, - color_overlaps=show_overlaps + show_overlaps=show_overlaps, + include_properties=False, ) # Generate colors if not provided @@ -1748,7 +1869,7 @@ class Model: @staticmethod def _auto_generate_mgxs_lib( - model: openmc.model.model, + model: openmc.model.Model, groups: openmc.mgxs.EnergyGroups, correction: str | None, directory: PathLike, diff --git a/src/plot.cpp b/src/plot.cpp index 707d53dc2..b9a1136af 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -33,6 +33,7 @@ #include "openmc/settings.h" #include "openmc/simulation.h" #include "openmc/string_utils.h" +#include "openmc/tallies/filter.h" namespace openmc { @@ -44,10 +45,12 @@ constexpr int PLOT_LEVEL_LOWEST {-1}; //!< lower bound on plot universe level constexpr int32_t NOT_FOUND {-2}; constexpr int32_t OVERLAP {-3}; -IdData::IdData(size_t h_res, size_t v_res) : data_({v_res, h_res, 3}, NOT_FOUND) +IdData::IdData(size_t h_res, size_t v_res, bool /*include_filter*/) + : data_({v_res, h_res, 3}, NOT_FOUND) {} -void IdData::set_value(size_t y, size_t x, const GeometryState& p, int level) +void IdData::set_value(size_t y, size_t x, const Particle& p, int level, + Filter* /*filter*/, FilterMatch* /*match*/) { // set cell data if (p.n_coord() <= level) { @@ -64,7 +67,6 @@ void IdData::set_value(size_t y, size_t x, const GeometryState& p, int level) Cell* c = model::cells.at(p.lowest_coord().cell()).get(); if (p.material() == MATERIAL_VOID) { data_(y, x, 2) = MATERIAL_VOID; - return; } else if (c->type_ == Fill::MATERIAL) { Material* m = model::materials.at(p.material()).get(); data_(y, x, 2) = m->id_; @@ -77,12 +79,12 @@ void IdData::set_overlap(size_t y, size_t x) data_(y, x, k) = OVERLAP; } -PropertyData::PropertyData(size_t h_res, size_t v_res) +PropertyData::PropertyData(size_t h_res, size_t v_res, bool /*include_filter*/) : data_({v_res, h_res, 2}, NOT_FOUND) {} -void PropertyData::set_value( - size_t y, size_t x, const GeometryState& p, int level) +void PropertyData::set_value(size_t y, size_t x, const Particle& p, int level, + Filter* /*filter*/, FilterMatch* /*match*/) { Cell* c = model::cells.at(p.lowest_coord().cell()).get(); data_(y, x, 0) = (p.sqrtkT() * p.sqrtkT()) / K_BOLTZMANN; @@ -97,6 +99,74 @@ void PropertyData::set_overlap(size_t y, size_t x) data_(y, x) = OVERLAP; } +//============================================================================== +// RasterData implementation +//============================================================================== + +RasterData::RasterData(size_t h_res, size_t v_res, bool include_filter) + : id_data_({v_res, h_res, include_filter ? 4u : 3u}, NOT_FOUND), + property_data_({v_res, h_res, 2}, static_cast(NOT_FOUND)), + include_filter_(include_filter) +{} + +void RasterData::set_value(size_t y, size_t x, const Particle& p, int level, + Filter* filter, FilterMatch* match) +{ + // set cell data + if (p.n_coord() <= level) { + id_data_(y, x, 0) = NOT_FOUND; + id_data_(y, x, 1) = NOT_FOUND; + } else { + id_data_(y, x, 0) = model::cells.at(p.coord(level).cell())->id_; + id_data_(y, x, 1) = level == p.n_coord() - 1 + ? p.cell_instance() + : cell_instance_at_level(p, level); + } + + // set material data + Cell* c = model::cells.at(p.lowest_coord().cell()).get(); + if (p.material() == MATERIAL_VOID) { + id_data_(y, x, 2) = MATERIAL_VOID; + } else if (c->type_ == Fill::MATERIAL) { + Material* m = model::materials.at(p.material()).get(); + id_data_(y, x, 2) = m->id_; + } + + // set filter index (only if filter is being used) + if (include_filter_ && filter) { + filter->get_all_bins(p, TallyEstimator::COLLISION, *match); + if (match->bins_.empty()) { + id_data_(y, x, 3) = -1; + } else { + id_data_(y, x, 3) = match->bins_[0]; + } + match->bins_.clear(); + match->weights_.clear(); + } + + // set temperature (in K) + property_data_(y, x, 0) = (p.sqrtkT() * p.sqrtkT()) / K_BOLTZMANN; + + // set density (g/cm³) + if (c->type_ != Fill::UNIVERSE && p.material() != MATERIAL_VOID) { + Material* m = model::materials.at(p.material()).get(); + property_data_(y, x, 1) = m->density_gpcc_; + } +} + +void RasterData::set_overlap(size_t y, size_t x) +{ + // Set cell, instance, and material to OVERLAP, but preserve filter bin + id_data_(y, x, 0) = OVERLAP; + id_data_(y, x, 1) = OVERLAP; + id_data_(y, x, 2) = OVERLAP; + // Note: id_data_(y, x, 3) is NOT overwritten - preserves filter bin for tally + // plotting + + property_data_(y, x, 0) = OVERLAP; + property_data_(y, x, 1) = OVERLAP; +} + //============================================================================== // Global variables //============================================================================== @@ -450,6 +520,22 @@ void Plot::set_width(pugi::xml_node plot_node) if (pl_width.size() == 2) { width_.x = pl_width[0]; width_.y = pl_width[1]; + switch (basis_) { + case PlotBasis::xy: + u_span_ = {width_.x, 0.0, 0.0}; + v_span_ = {0.0, width_.y, 0.0}; + break; + case PlotBasis::xz: + u_span_ = {width_.x, 0.0, 0.0}; + v_span_ = {0.0, 0.0, width_.y}; + break; + case PlotBasis::yz: + u_span_ = {0.0, width_.x, 0.0}; + v_span_ = {0.0, 0.0, width_.y}; + break; + default: + UNREACHABLE(); + } } else { fatal_error( fmt::format(" must be length 2 in slice plot {}", id())); @@ -765,7 +851,7 @@ Plot::Plot(pugi::xml_node plot_node, PlotType type) set_width(plot_node); set_meshlines(plot_node); slice_level_ = level_; // Copy level employed in SlicePlotBase::get_map - slice_color_overlaps_ = color_overlaps_; + show_overlaps_ = color_overlaps_; } //============================================================================== @@ -862,23 +948,39 @@ void Plot::draw_mesh_lines(ImageData& data) const rgb = meshlines_color_; int ax1, ax2; + Position expected_u {}; + Position expected_v {}; switch (basis_) { case PlotBasis::xy: ax1 = 0; ax2 = 1; + expected_u = {width_[0], 0.0, 0.0}; + expected_v = {0.0, width_[1], 0.0}; break; case PlotBasis::xz: ax1 = 0; ax2 = 2; + expected_u = {width_[0], 0.0, 0.0}; + expected_v = {0.0, 0.0, width_[1]}; break; case PlotBasis::yz: ax1 = 1; ax2 = 2; + expected_u = {0.0, width_[0], 0.0}; + expected_v = {0.0, 0.0, width_[1]}; break; default: UNREACHABLE(); } + // Meshlines rely on axis-aligned indexing in global coordinates. + constexpr double rel_tol {1e-12}; + double span_tol = rel_tol * (1.0 + u_span_.norm() + v_span_.norm()); + if ((u_span_ - expected_u).norm() > span_tol || + (v_span_ - expected_v).norm() > span_tol) { + fatal_error("Meshlines are only supported for axis-aligned slice plots."); + } + Position ll_plot {origin_}; Position ur_plot {origin_}; @@ -1008,11 +1110,11 @@ void Plot::create_voxel() const voxel_init(file_id, &(dims[0]), &dspace, &dset, &memspace); SlicePlotBase pltbase; - pltbase.width_ = width_; pltbase.origin_ = origin_; - pltbase.basis_ = PlotBasis::xy; + pltbase.u_span_ = {width_.x, 0.0, 0.0}; + pltbase.v_span_ = {0.0, width_.y, 0.0}; pltbase.pixels() = pixels(); - pltbase.slice_color_overlaps_ = color_overlaps_; + pltbase.show_overlaps_ = color_overlaps_; ProgressBar pb; for (int z = 0; z < pixels()[2]; z++) { @@ -1794,6 +1896,12 @@ void PhongRay::on_intersection() extern "C" int openmc_id_map(const void* plot, int32_t* data_out) { + static bool warned {false}; + if (!warned) { + warning("openmc_id_map is deprecated and will be removed in a future " + "release. Use openmc_slice_data."); + warned = true; + } auto plt = reinterpret_cast(plot); if (!plt) { @@ -1801,7 +1909,7 @@ extern "C" int openmc_id_map(const void* plot, int32_t* data_out) return OPENMC_E_INVALID_ARGUMENT; } - if (plt->slice_color_overlaps_ && model::overlap_check_count.size() == 0) { + if (plt->show_overlaps_ && model::overlap_check_count.size() == 0) { model::overlap_check_count.resize(model::cells.size()); } @@ -1815,14 +1923,20 @@ extern "C" int openmc_id_map(const void* plot, int32_t* data_out) extern "C" int openmc_property_map(const void* plot, double* data_out) { + static bool warned {false}; + if (!warned) { + warning("openmc_property_map is deprecated and will be removed in a future " + "release. Use openmc_slice_data."); + warned = true; + } auto plt = reinterpret_cast(plot); if (!plt) { - set_errmsg("Invalid slice pointer passed to openmc_id_map"); + set_errmsg("Invalid slice pointer passed to openmc_property_map"); return OPENMC_E_INVALID_ARGUMENT; } - if (plt->slice_color_overlaps_ && model::overlap_check_count.size() == 0) { + if (plt->show_overlaps_ && model::overlap_check_count.size() == 0) { model::overlap_check_count.resize(model::cells.size()); } @@ -1834,6 +1948,68 @@ extern "C" int openmc_property_map(const void* plot, double* data_out) return 0; } +extern "C" int openmc_slice_data(const double origin[3], const double u_span[3], + const double v_span[3], const size_t pixels[2], bool color_overlaps, + int level, int32_t filter_index, int32_t* geom_data, double* property_data) +{ + // Validate span vectors + Direction u_span_pos {u_span[0], u_span[1], u_span[2]}; + Direction v_span_pos {v_span[0], v_span[1], v_span[2]}; + double u_norm = u_span_pos.norm(); + double v_norm = v_span_pos.norm(); + if (u_norm == 0.0 || v_norm == 0.0) { + set_errmsg("Slice span vectors must be non-zero."); + return OPENMC_E_INVALID_ARGUMENT; + } + + constexpr double ORTHO_REL_TOL = 1e-10; + double dot = u_span_pos.dot(v_span_pos); + if (std::abs(dot) > ORTHO_REL_TOL * u_norm * v_norm) { + set_errmsg("Slice span vectors must be orthogonal."); + return OPENMC_E_INVALID_ARGUMENT; + } + + // Validate filter index if provided + if (filter_index >= 0) { + if (int err = verify_filter(filter_index)) + return err; + } + + // Initialize overlap check vector if needed + if (color_overlaps && model::overlap_check_count.size() == 0) { + model::overlap_check_count.resize(model::cells.size()); + } + + try { + // Create a temporary SlicePlotBase object to reuse get_map logic + SlicePlotBase plot_params; + plot_params.origin_ = Position {origin[0], origin[1], origin[2]}; + plot_params.u_span_ = u_span_pos; + plot_params.v_span_ = v_span_pos; + plot_params.pixels_[0] = pixels[0]; + plot_params.pixels_[1] = pixels[1]; + plot_params.show_overlaps_ = color_overlaps; + plot_params.slice_level_ = level; + + // Use get_map to generate data + auto data = plot_params.get_map(filter_index); + + // Copy geometry data + std::copy(data.id_data_.begin(), data.id_data_.end(), geom_data); + + // Copy property data if requested + if (property_data != nullptr) { + std::copy( + data.property_data_.begin(), data.property_data_.end(), property_data); + } + } catch (const std::exception& e) { + set_errmsg(e.what()); + return OPENMC_E_UNASSIGNED; + } + + return 0; +} + extern "C" int openmc_get_plot_index(int32_t id, int32_t* index) { auto it = model::plot_map.find(id); diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index 6926bc11b..f62306e83 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -895,22 +895,23 @@ def test_load_nuclide(lib_init): openmc.lib.load_nuclide('Pu3') +class LegacySlicePlot: + origin = (0.0, 0.0, 0.0) + width = 1.26 + height = 1.26 + basis = 'xy' + h_res = 3 + v_res = 3 + level = -1 + + def test_id_map(lib_init): expected_ids = np.array([[(3, 0, 3), (2, 0, 2), (3, 0, 3)], [(2, 0, 2), (1, 0, 1), (2, 0, 2)], [(3, 0, 3), (2, 0, 2), (3, 0, 3)]], dtype='int32') - # create a plot object - s = openmc.lib.plot._PlotBase() - s.width = 1.26 - s.height = 1.26 - s.v_res = 3 - s.h_res = 3 - s.origin = (0.0, 0.0, 0.0) - s.basis = 'xy' - s.level = -1 - - ids = openmc.lib.plot.id_map(s) + with pytest.warns(FutureWarning, match="deprecated"): + ids = openmc.lib.id_map(LegacySlicePlot()) assert np.array_equal(expected_ids, ids) @@ -920,17 +921,8 @@ def test_property_map(lib_init): [ (293.6, 6.55), (293.6, 10.29769), (293.6, 6.55)], [(293.6, 0.740582), (293.6, 6.55), (293.6, 0.740582)]], dtype='float') - # create a plot object - s = openmc.lib.plot._PlotBase() - s.width = 1.26 - s.height = 1.26 - s.v_res = 3 - s.h_res = 3 - s.origin = (0.0, 0.0, 0.0) - s.basis = 'xy' - s.level = -1 - - properties = openmc.lib.plot.property_map(s) + with pytest.warns(FutureWarning, match="deprecated"): + properties = openmc.lib.property_map(LegacySlicePlot()) assert np.allclose(expected_properties, properties, atol=1e-04) diff --git a/tests/unit_tests/test_slice_data.py b/tests/unit_tests/test_slice_data.py new file mode 100644 index 000000000..cc5fb0474 --- /dev/null +++ b/tests/unit_tests/test_slice_data.py @@ -0,0 +1,168 @@ +import numpy as np +import openmc +from openmc.examples import pwr_pin_cell + + +def test_slice_data_basic(run_in_tmpdir): + """Test basic slice_data functionality.""" + model = pwr_pin_cell() + geom_data, prop_data = model.slice_data( + origin=(0, 0, 0), + width=(1.0, 1.0), + pixels=(100, 100), + basis='xy' + ) + + # Without filter, should have 3 fields + assert geom_data.shape == (100, 100, 3) + assert geom_data.dtype == np.int32 + assert prop_data.shape == (100, 100, 2) + assert prop_data.dtype == np.float64 + + # Check we have valid geometry + assert np.any(geom_data[:, :, 0] >= 0) # Valid cell IDs + assert np.any(prop_data[:, :, 0] > 0) # Valid temperatures + + +def test_slice_data_no_properties(run_in_tmpdir): + """Test slice_data without property data.""" + model = pwr_pin_cell() + geom_data, prop_data = model.slice_data( + origin=(0, 0, 0), + width=(1.0, 1.0), + pixels=(50, 50), + include_properties=False + ) + + # Without filter, should have 3 fields + assert geom_data.shape == (50, 50, 3) + assert prop_data is None + + +def test_slice_data_with_filter(run_in_tmpdir): + """Test slice_data with a cell filter.""" + model = pwr_pin_cell() + cell_ids = [c.id for c in model.geometry.get_all_cells().values()] + cell_filter = openmc.CellFilter(cell_ids) + + geom_data, _ = model.slice_data( + origin=(0, 0, 0), + width=(1.0, 1.0), + pixels=(50, 50), + filter=cell_filter, + include_properties=False + ) + + # With filter, should have 4 fields + assert geom_data.shape == (50, 50, 4) + + # Filter bin index should be populated where cells exist + filter_bins = geom_data[:, :, 3] + valid_cells = geom_data[:, :, 0] >= 0 + assert np.any(filter_bins[valid_cells] >= 0) + + +def test_slice_data_overlaps(run_in_tmpdir): + """Test slice_data with overlap detection.""" + model = pwr_pin_cell() + geom_data, _ = model.slice_data( + origin=(0, 0, 0), + width=(1.0, 1.0), + pixels=(50, 50), + show_overlaps=True, + include_properties=False + ) + + # Without filter, should have 3 fields + assert geom_data.shape == (50, 50, 3) + # Check for overlap markers (-3) if any exist + # Note: This test may pass without finding overlaps if geometry is correct + + +def test_slice_data_overlaps_with_filter(run_in_tmpdir): + """Test that overlaps don't overwrite filter bin data.""" + model = pwr_pin_cell() + cell_ids = [c.id for c in model.geometry.get_all_cells().values()] + cell_filter = openmc.CellFilter(cell_ids) + + geom_data, _ = model.slice_data( + origin=(0, 0, 0), + width=(1.0, 1.0), + pixels=(50, 50), + filter=cell_filter, + show_overlaps=True, + include_properties=False + ) + + assert geom_data.shape == (50, 50, 4) + + # If any overlaps exist, verify filter bin is still valid (not -3) + overlap_pixels = geom_data[:, :, 0] == -3 + if np.any(overlap_pixels): + # Filter bins at overlap locations should NOT be -3 + filter_bins_at_overlaps = geom_data[overlap_pixels, 3] + assert not np.all(filter_bins_at_overlaps == -3), \ + "Filter bins should be preserved even where overlaps are detected" + + +def test_slice_data_different_bases(run_in_tmpdir): + """Test slice_data with different basis planes.""" + model = pwr_pin_cell() + + for basis in ['xy', 'xz', 'yz']: + geom_data, prop_data = model.slice_data( + origin=(0, 0, 0), + width=(1.0, 1.0), + pixels=(25, 25), + basis=basis + ) + + assert geom_data.shape == (25, 25, 3) + assert prop_data.shape == (25, 25, 2) + + +def test_slice_data_oriented_spans(run_in_tmpdir): + """Test slice_data with oriented span vectors.""" + model = pwr_pin_cell() + + geom_data, prop_data = model.slice_data( + origin=(0, 0, 0), + u_span=(1.0, 0.0, 0.0), + v_span=(0.0, 0.0, 1.0), + pixels=(25, 25) + ) + + assert geom_data.shape == (25, 25, 3) + assert prop_data.shape == (25, 25, 2) + + +def test_slice_data_level(run_in_tmpdir): + """Test slice_data with specific universe level.""" + model = pwr_pin_cell() + geom_data, _ = model.slice_data( + origin=(0, 0, 0), + width=(1.0, 1.0), + pixels=(50, 50), + level=0, # Root universe only + include_properties=False + ) + + assert geom_data.shape == (50, 50, 3) + + +def test_id_map_reverted(run_in_tmpdir): + """Test that id_map returns 3D array without filter support.""" + model = pwr_pin_cell() + id_data = model.id_map( + origin=(0, 0, 0), + width=(1.0, 1.0), + pixels=(50, 50), + basis='xy' + ) + + # Should have 3 fields (cell_id, cell_instance, material_id) + assert id_data.shape == (50, 50, 3) + assert id_data.dtype == np.int32 + + # Check valid data + assert np.any(id_data[:, :, 0] >= 0) # Valid cell IDs From ea6ba328c9960a9e1b1cc85ab3b4f1ddd91ed3a1 Mon Sep 17 00:00:00 2001 From: Patrick Shriwise Date: Mon, 8 Jun 2026 18:37:34 -0500 Subject: [PATCH 338/373] Fix collision track feature for photon transport (#3946) Co-authored-by: Paul Romano --- docs/source/io_formats/collision_track.rst | 4 +- docs/source/io_formats/settings.rst | 31 +++--- docs/source/usersguide/settings.rst | 5 + include/openmc/constants.h | 2 +- include/openmc/nuclide.h | 3 + src/collision_track.cpp | 12 ++- .../case_1_Reactions/collision_track_true.h5 | Bin 0 -> 2960 bytes .../case_1_Reactions/inputs_true.dat | 6 +- .../case_1_Reactions/results_true.dat | 2 - .../case_2_Cell_ID/collision_track_true.h5 | Bin 0 -> 9744 bytes .../case_2_Cell_ID/inputs_true.dat | 6 +- .../case_2_Cell_ID/results_true.dat | 2 - .../collision_track_true.h5 | Bin 0 -> 9744 bytes .../case_3_Material_ID/inputs_true.dat | 6 +- .../case_3_Material_ID/results_true.dat | 2 - .../case_4_Nuclide_ID/collision_track_true.h5 | Bin 0 -> 9232 bytes .../case_4_Nuclide_ID/inputs_true.dat | 6 +- .../case_4_Nuclide_ID/results_true.dat | 2 - .../collision_track_true.h5 | Bin 0 -> 9744 bytes .../case_5_Universe_ID/inputs_true.dat | 6 +- .../case_5_Universe_ID/results_true.dat | 2 - .../collision_track_true.h5 | Bin 0 -> 6160 bytes .../inputs_true.dat | 6 +- .../results_true.dat | 2 - .../collision_track_true.h5 | Bin 0 -> 6032 bytes .../inputs_true.dat | 6 +- .../results_true.dat | 2 - .../case_8_2threads/inputs_true.dat | 57 ---------- .../case_8_2threads/results_true.dat | 2 - .../regression_tests/collision_track/test.py | 51 ++------- tests/testing_harness.py | 97 +++++++++++------- tests/unit_tests/test_collision_track.py | 43 +++++++- 32 files changed, 167 insertions(+), 196 deletions(-) create mode 100644 tests/regression_tests/collision_track/case_1_Reactions/collision_track_true.h5 delete mode 100644 tests/regression_tests/collision_track/case_1_Reactions/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_2_Cell_ID/collision_track_true.h5 delete mode 100644 tests/regression_tests/collision_track/case_2_Cell_ID/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_3_Material_ID/collision_track_true.h5 delete mode 100644 tests/regression_tests/collision_track/case_3_Material_ID/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_4_Nuclide_ID/collision_track_true.h5 delete mode 100644 tests/regression_tests/collision_track/case_4_Nuclide_ID/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_5_Universe_ID/collision_track_true.h5 delete mode 100644 tests/regression_tests/collision_track/case_5_Universe_ID/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_6_deposited_energy_threshold/collision_track_true.h5 delete mode 100644 tests/regression_tests/collision_track/case_6_deposited_energy_threshold/results_true.dat create mode 100644 tests/regression_tests/collision_track/case_7_all_parameters_used_together/collision_track_true.h5 delete mode 100644 tests/regression_tests/collision_track/case_7_all_parameters_used_together/results_true.dat delete mode 100644 tests/regression_tests/collision_track/case_8_2threads/inputs_true.dat delete mode 100644 tests/regression_tests/collision_track/case_8_2threads/results_true.dat diff --git a/docs/source/io_formats/collision_track.rst b/docs/source/io_formats/collision_track.rst index 8e1e00ffb..4123fdac6 100644 --- a/docs/source/io_formats/collision_track.rst +++ b/docs/source/io_formats/collision_track.rst @@ -10,7 +10,7 @@ may also be written after each batch when multiple files are requested (``collision_track.N.h5``) or when the run is performed in parallel. The file contains the information needed to reconstruct each recorded collision. -The current revision of the collision track file format is 1.1. +The current revision of the collision track file format is 1.2. **/** @@ -33,7 +33,7 @@ The current revision of the collision track file format is 1.1. - ``event_mt`` (*int*) -- ENDF MT number identifying the reaction. - ``delayed_group`` (*int*) -- Delayed neutron group index (non-zero for delayed events). - ``cell_id`` (*int*) -- ID of the cell in which the collision occurred. - - ``nuclide_id`` (*int*) -- ZA identifier of the nuclide (ZZZAAAM format). + - ``nuclide_id`` (*int*) -- PDG number of the nuclide (100ZZZAAAM). - ``material_id`` (*int*) -- ID of the material containing the collision site. - ``universe_id`` (*int*) -- ID of the universe containing the collision site. - ``n_collision`` (*int*) -- Collision counter for the particle history. diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index 1a436a75e..fb0215916 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -98,6 +98,11 @@ sub-elements: A list of strings representing the nuclide, to define specific define specific target nuclide collisions to be banked. + .. note:: + Electron and positron collision-track events are not associated with + a specific nuclide. If a ``nuclides`` entry is specified, these events + are omitted. + *Default*: None :reactions: @@ -606,30 +611,30 @@ found in the :ref:`random ray user guide `. *Default*: None :adjoint_source: - Specifies an adjoint fixed source for adjoint transport simulations, and - follows the format for :ref:`source_element`. The distributions which make - up the adjoint source are subject to the same restrictions as forward + Specifies an adjoint fixed source for adjoint transport simulations, and + follows the format for :ref:`source_element`. The distributions which make + up the adjoint source are subject to the same restrictions as forward fixed sources in Random Ray mode. *Default*: None - + :adjoint: - Specifies whether to perform adjoint transport. The default is 'False', + Specifies whether to perform adjoint transport. The default is 'False', corresponding to forward transport. *Default*: None - + :volume_estimator: - Specifies choice of volume estimator for the random ray solver. Options + Specifies choice of volume estimator for the random ray solver. Options are 'naive', 'simulation_averaged', or 'hybrid'. The default is 'hybrid'. *Default*: None :volume_normalized_flux_tallies: - Specifies whether to normalize flux tallies by volume (bool). The - default is 'False'. When enabled, flux tallies will be reported in units - of cm/cm^3. When disabled, flux tallies will be reported in units of cm - (i.e., total distance traveled by neutrons in the spatial tally + Specifies whether to normalize flux tallies by volume (bool). The + default is 'False'. When enabled, flux tallies will be reported in units + of cm/cm^3. When disabled, flux tallies will be reported in units of cm + (i.e., total distance traveled by neutrons in the spatial tally region). *Default*: None @@ -1757,11 +1762,11 @@ mesh-based weight windows. The ratio of the lower to upper weight window bounds. *Default*: 5.0 - + For FW-CADIS: :targets: - A sequence of IDs corresponding to the tallies which cover phase + A sequence of IDs corresponding to the tallies which cover phase space regions of interest for local variance reduction. *Default*: None diff --git a/docs/source/usersguide/settings.rst b/docs/source/usersguide/settings.rst index 8ac07f3c8..e8514b856 100644 --- a/docs/source/usersguide/settings.rst +++ b/docs/source/usersguide/settings.rst @@ -792,6 +792,11 @@ collision_track.h5 file at the end of the simulation. The file contains 300 recorded collisions that occurred in materials with IDs 1 or 2, involving fission or (n,2n) reactions on the nuclides U-238 or O-16, within cells with IDs 5 and 12. + +.. note:: + Electron and positron collision-track events are not associated with a + specific nuclide. If a ``nuclides`` entry is specified, these events are omitted. + The file can be read using :func:`openmc.read_collision_track_file`. The example below shows how to extract the data from the collision_track feature and displays the fields stored in the file: diff --git a/include/openmc/constants.h b/include/openmc/constants.h index 0b425a673..7baed25c5 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -35,7 +35,7 @@ constexpr array VERSION_VOXEL {2, 0}; constexpr array VERSION_MGXS_LIBRARY {1, 0}; constexpr array VERSION_PROPERTIES {1, 1}; constexpr array VERSION_WEIGHT_WINDOWS {1, 0}; -constexpr array VERSION_COLLISION_TRACK {1, 1}; +constexpr array VERSION_COLLISION_TRACK {1, 2}; // ============================================================================ // ADJUSTABLE PARAMETERS diff --git a/include/openmc/nuclide.h b/include/openmc/nuclide.h index 7a8b2acad..ae39a53dd 100644 --- a/include/openmc/nuclide.h +++ b/include/openmc/nuclide.h @@ -84,6 +84,9 @@ public: double collapse_rate(int MT, double temperature, span energy, span flux) const; + //! Return a ParticleType object representing this nuclide + ParticleType particle_type() const { return {Z_, A_, metastable_}; } + //============================================================================ // Data members std::string name_; //!< Name of nuclide, e.g. "U235" diff --git a/src/collision_track.cpp b/src/collision_track.cpp index 03cbc32b7..2e749007f 100644 --- a/src/collision_track.cpp +++ b/src/collision_track.cpp @@ -200,8 +200,13 @@ void collision_track_record(Particle& particle) return; int cell_id = model::cells[cell_index]->id_; - const auto* nuclide_ptr = data::nuclides[particle.event_nuclide()].get(); - std::string nuclide = nuclide_ptr->name_; + std::string nuclide {}; + int nuclide_id = 0; + if (particle.event_nuclide() != NUCLIDE_NONE) { + const auto* nuclide_ptr = data::nuclides[particle.event_nuclide()].get(); + nuclide = nuclide_ptr->name_; + nuclide_id = nuclide_ptr->particle_type().pdg_number(); + } int universe_id = model::universes[particle.lowest_coord().universe()]->id_; double delta_E = particle.E_last() - particle.E(); int material_index = particle.material(); @@ -224,8 +229,7 @@ void collision_track_record(Particle& particle) site.event_mt = particle.event_mt(); site.delayed_group = particle.delayed_group(); site.cell_id = cell_id; - site.nuclide_id = - 10000 * nuclide_ptr->Z_ + 10 * nuclide_ptr->A_ + nuclide_ptr->metastable_; + site.nuclide_id = nuclide_id; site.material_id = material_id; site.universe_id = universe_id; site.n_collision = particle.n_collision(); diff --git a/tests/regression_tests/collision_track/case_1_Reactions/collision_track_true.h5 b/tests/regression_tests/collision_track/case_1_Reactions/collision_track_true.h5 new file mode 100644 index 0000000000000000000000000000000000000000..c315462134217a7b6f4f23b5831d8097fe92d024 GIT binary patch literal 2960 zcmeHJ&1(};5PzEw*tV%nDnxBB!Gm6UP^efeWFvGXDr#vX7OJFiv&L;Uo3P!)MlXU0 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a/tests/regression_tests/collision_track/case_7_all_parameters_used_together/results_true.dat +++ /dev/null @@ -1,2 +0,0 @@ -k-combined: -5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/case_8_2threads/inputs_true.dat b/tests/regression_tests/collision_track/case_8_2threads/inputs_true.dat deleted file mode 100644 index 514932c1a..000000000 --- a/tests/regression_tests/collision_track/case_8_2threads/inputs_true.dat +++ /dev/null @@ -1,57 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - eigenvalue - 100 - 5 - 1 - - - -2.0 -2.0 -2.0 2.0 2.0 2.0 - - - true - - - - 200 - - 1 - - diff --git a/tests/regression_tests/collision_track/case_8_2threads/results_true.dat b/tests/regression_tests/collision_track/case_8_2threads/results_true.dat deleted file mode 100644 index d4d1d1e5a..000000000 --- a/tests/regression_tests/collision_track/case_8_2threads/results_true.dat +++ /dev/null @@ -1,2 +0,0 @@ -k-combined: -5.642735E-02 1.494035E-02 diff --git a/tests/regression_tests/collision_track/test.py b/tests/regression_tests/collision_track/test.py index 00e1e3de4..2f9de9ac0 100644 --- a/tests/regression_tests/collision_track/test.py +++ b/tests/regression_tests/collision_track/test.py @@ -59,28 +59,13 @@ TODO: """ -import os - import openmc -import openmc.lib import pytest from tests.testing_harness import CollisionTrackTestHarness from tests.regression_tests import config -@pytest.fixture(scope="function") -def two_threads(monkeypatch): - """Set the number of OMP threads to 2 for the test.""" - monkeypatch.setenv("OMP_NUM_THREADS", "2") - - -@pytest.fixture(scope="function") -def single_process(monkeypatch): - """Set the number of MPI process to 1 for the test.""" - monkeypatch.setitem(config, "mpi_np", "1") - - @pytest.fixture(scope="module") def model_1(): """Cylindrical core contained in a first box which is contained in a larger box. @@ -181,9 +166,9 @@ def model_1(): # ============================================================================= model.settings = openmc.Settings() - model.settings.particles = 100 + model.settings.particles = 80 model.settings.batches = 5 - model.settings.inactive = 1 + model.settings.inactive = 4 model.settings.seed = 1 bounds = [ @@ -203,19 +188,19 @@ def model_1(): @pytest.mark.parametrize( "folder, model_name, parameter", - [("case_1_Reactions", "model_1", {"max_collisions": 300, "reactions": ["(n,fission)", 101]}), + [("case_1_Reactions", "model_1", {"max_collisions": 100, "reactions": ["(n,fission)", 101]}), ("case_2_Cell_ID", "model_1", { - "max_collisions": 300, "cell_ids": [22]}), + "max_collisions": 100, "cell_ids": [22]}), ("case_3_Material_ID", "model_1", { - "max_collisions": 300, "material_ids": [1]}), + "max_collisions": 100, "material_ids": [1]}), ("case_4_Nuclide_ID", "model_1", { - "max_collisions": 300, "nuclides": ["O16", "U235"]}), + "max_collisions": 100, "nuclides": ["O16", "U235"]}), ("case_5_Universe_ID", "model_1", { - "max_collisions": 300, "cell_ids": [22], "universe_ids": [77]}), + "max_collisions": 100, "cell_ids": [22], "universe_ids": [77]}), ("case_6_deposited_energy_threshold", "model_1", { - "max_collisions": 300, "deposited_E_threshold": 5.5e5}), + "max_collisions": 100, "deposited_E_threshold": 5.5e5}), ("case_7_all_parameters_used_together", "model_1", { - "max_collisions": 300, + "max_collisions": 100, "reactions": ["elastic", 18, "(n,disappear)"], "material_ids": [1, 11], "universe_ids": [77], @@ -235,21 +220,3 @@ def test_collision_track_several_cases( "statepoint.5.h5", model=model, workdir=folder ) harness.main() - - -@pytest.mark.skipif(config["event"], reason="Results from history-based mode.") -def test_collision_track_2threads(model_1, two_threads, single_process): - # This test checks that the `max_collisions` setting is honored: - # no collisions beyond the specified limit should be recorded. - # - # For the result to be reproducible, the number of threads and - # the transport mode (history vs. event) must remain fixed. - assert os.environ["OMP_NUM_THREADS"] == "2" - assert config["mpi_np"] == "1" - model_1.settings.collision_track = { - "max_collisions": 200 - } - harness = CollisionTrackTestHarness( - "statepoint.5.h5", model=model_1, workdir="case_8_2threads" - ) - harness.main() diff --git a/tests/testing_harness.py b/tests/testing_harness.py index 1ad91b7a8..8d156bd64 100644 --- a/tests/testing_harness.py +++ b/tests/testing_harness.py @@ -546,19 +546,19 @@ class CollisionTrackTestHarness(PyAPITestHarness): def _test_output_created(self): """Make sure collision_track.h5 has also been created.""" - super()._test_output_created() if self._model.settings.collision_track: assert os.path.exists( "collision_track.h5" ), "collision_track file has not been created." - def _compare_output(self): + def _compare_results(self): """Compare collision_track.h5 files.""" if self._model.settings.collision_track: collision_track_true = self._return_collision_track_data( "collision_track_true.h5") collision_track_test = self._return_collision_track_data( "collision_track.h5") + assert collision_track_true.shape == collision_track_test.shape np.testing.assert_allclose( collision_track_true, collision_track_test, rtol=1e-07) @@ -582,15 +582,18 @@ class CollisionTrackTestHarness(PyAPITestHarness): def _overwrite_results(self): """Also add the 'collision_track.h5' file during overwriting.""" - super()._overwrite_results() if os.path.exists("collision_track.h5"): shutil.copyfile("collision_track.h5", "collision_track_true.h5") + def _write_results(self, results_string): + # The result file for this test are written by the OpenMC executable itself + pass + @staticmethod def _return_collision_track_data(filepath): """ - Read a collision_track file and return a sorted array composed - of flatten arrays of collision information. + Read a collision_track file and return a sorted array composed of + flattened collision records. Parameters ---------- @@ -600,42 +603,58 @@ class CollisionTrackTestHarness(PyAPITestHarness): Returns ------- data : np.array - Sorted array composed of flatten arrays of collision_track data for - each collision information + Sorted array composed of flattened collision-track records. """ - data = [] - keys = [] - - # Read source file source = openmc.read_collision_track_file(filepath) - for src in source: - r = src['r'] - u = src['u'] - e = src['E'] - de = src['dE'] - time = src['time'] - wgt = src['wgt'] - delayed_group = src['delayed_group'] - cell_id = src['cell_id'] - nuclide_id = src['nuclide_id'] - material_id = src['material_id'] - universe_id = src['universe_id'] - n_collision = src['n_collision'] - event_mt = src['event_mt'] - key = ( - f"{r[0]:.10e} {r[1]:.10e} {r[2]:.10e} {u[0]:.10e} {u[1]:.10e} {u[2]:.10e}" - f"{e:.10e} {de:.10e} {time:.10e} {wgt:.10e} {event_mt} {delayed_group} {cell_id}" - f"{nuclide_id} {material_id} {universe_id} {n_collision} " - ) - keys.append(key) - values = [*r, *u, e, de, time, wgt, event_mt, - delayed_group, cell_id, nuclide_id, material_id, - universe_id, n_collision] - assert len(values) == 17 - data.append(values) + columns = [ + source['r']['x'], + source['r']['y'], + source['r']['z'], + source['u']['x'], + source['u']['y'], + source['u']['z'], + source['E'], + source['dE'], + source['time'], + source['wgt'], + source['event_mt'], + source['delayed_group'], + source['cell_id'], + source['nuclide_id'], + source['material_id'], + source['universe_id'], + source['n_collision'], + source['particle'], + source['parent_id'], + source['progeny_id'], + ] + data = np.column_stack(columns) - data = np.array(data) - keys = np.array(keys) - sorted_idx = np.argsort(keys, kind='stable') + # Sort by the complete record, prioritizing stable integer identifiers + # before floating-point fields. This removes dependence on the order in + # which threads append otherwise reproducible collision records. + sort_columns = [ + source['parent_id'], + source['progeny_id'], + source['n_collision'], + source['particle'], + source['cell_id'], + source['material_id'], + source['universe_id'], + source['nuclide_id'], + source['event_mt'], + source['delayed_group'], + source['r']['x'], + source['r']['y'], + source['r']['z'], + source['u']['x'], + source['u']['y'], + source['u']['z'], + source['E'], + source['dE'], + source['time'], + source['wgt'], + ] + sorted_idx = np.lexsort(tuple(reversed(sort_columns))) return data[sorted_idx] diff --git a/tests/unit_tests/test_collision_track.py b/tests/unit_tests/test_collision_track.py index 25344a3bd..96676e2cd 100644 --- a/tests/unit_tests/test_collision_track.py +++ b/tests/unit_tests/test_collision_track.py @@ -34,6 +34,7 @@ def geometry(): {"max_collisions": 200, "mcpl": True} ], + ids=str ) def test_xml_serialization(parameter, run_in_tmpdir): """Check that the different use cases can be written and read in XML.""" @@ -45,7 +46,7 @@ def test_xml_serialization(parameter, run_in_tmpdir): assert read_settings.collision_track == parameter -@pytest.fixture(scope="module") +@pytest.fixture def model(): """Simple hydrogen sphere divided in two hemispheres by a z-plane to form 2 cells.""" @@ -127,3 +128,43 @@ def test_format_similarity(run_in_tmpdir, model): np.testing.assert_allclose(data_h5, data_mcpl, rtol=1e-05) # tolerance not that low due to the strings that is saved in MCPL, # not enough precision! + + +def test_photon_particles(run_in_tmpdir, model): + """Test that the collision track can be used to track photon particles.""" + model.settings.collision_track = {"max_collisions": 200, "cell_ids": [1, 2]} + + model.settings.source = openmc.IndependentSource( + space=openmc.stats.Box(*model.geometry.bounding_box), + energy=openmc.stats.delta_function(1e5), + particle='photon' + ) + model.run() + + with h5py.File("collision_track.h5", "r") as f: + source = f["collision_track_bank"] + + assert len(source) < 200 + + allowed_particles = (openmc.ParticleType.PHOTON, openmc.ParticleType.ELECTRON) + + for point in source: + particle_type = openmc.ParticleType(point['particle']) + assert particle_type in allowed_particles + + if particle_type == openmc.ParticleType.ELECTRON: + assert point['nuclide_id'] == 0 + + +def test_collision_track_two_threads(model, run_in_tmpdir): + # This test checks that the `max_collisions` setting is honored: + # no collisions beyond the specified limit should be recorded. + # + # The exact set of events in the capped bank is not reproducible with + # multiple threads because the bank stores whichever thread appends first + # until capacity is reached. + model.settings.collision_track = {"max_collisions": 200} + model.run(threads=2, particles=500) + + collision_track = openmc.read_collision_track_hdf5("collision_track.h5") + assert len(collision_track) == 200 From 998565808ea2c4e85fcf45686de4f5eefac6b300 Mon Sep 17 00:00:00 2001 From: Logan Harbour Date: Mon, 8 Jun 2026 21:07:21 -0600 Subject: [PATCH 339/373] Use non-deprecated methods for getting libMesh node points (#3963) --- src/mesh.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/mesh.cpp b/src/mesh.cpp index 5ab7ac398..181af8466 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -3670,7 +3670,7 @@ Position LibMesh::sample_element(int32_t bin, uint64_t* seed) const // Get tet vertex coordinates from LibMesh std::array tet_verts; for (int i = 0; i < elem.n_nodes(); i++) { - auto node_ref = elem.node_ref(i); + const auto& node_ref = elem.node_ref(i); tet_verts[i] = {node_ref(0), node_ref(1), node_ref(2)}; } // Samples position within tet using Barycentric coordinates @@ -3700,7 +3700,7 @@ int LibMesh::n_vertices() const Position LibMesh::vertex(int vertex_id) const { - const auto node_ref = m_->node_ref(vertex_id); + const auto& node_ref = m_->node_ref(vertex_id); if (length_multiplier_ > 0.0) { return length_multiplier_ * Position(node_ref(0), node_ref(1), node_ref(2)); } else { From 02eb999af1e30b6a61c092baeebe2329ac5719c8 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Tue, 9 Jun 2026 06:09:25 +0300 Subject: [PATCH 340/373] fix tmate start only on successful tests (#3954) --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index b8c14279b..c3da79c04 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -177,7 +177,7 @@ jobs: - name: Setup tmate debug session continue-on-error: true - if: ${{ contains(env.COMMIT_MESSAGE, '[gha-debug]') }} + if: ${{ failure() && contains(env.COMMIT_MESSAGE, '[gha-debug]') }} uses: mxschmitt/action-tmate@v3 timeout-minutes: 10 From 09ee8308d089c6e4be8e025edc619b9d650a3acd Mon Sep 17 00:00:00 2001 From: stetsonschott Date: Wed, 17 Jun 2026 20:33:40 -0500 Subject: [PATCH 341/373] Replaced 'C0' by elemental carbon in `openmc/examples.py'. (#3974) --- openmc/examples.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openmc/examples.py b/openmc/examples.py index 90a0bffe7..6895bd94b 100644 --- a/openmc/examples.py +++ b/openmc/examples.py @@ -150,7 +150,7 @@ def pwr_core() -> openmc.Model: rpv_steel.add_nuclide('Ni60', 0.0026776, 'wo') rpv_steel.add_nuclide('Mn55', 0.01, 'wo') rpv_steel.add_nuclide('Cr52', 0.002092475, 'wo') - rpv_steel.add_nuclide('C0', 0.0025, 'wo') + rpv_steel.add_element('C', 0.0025, 'wo') rpv_steel.add_nuclide('Cu63', 0.0013696, 'wo') lower_rad_ref = openmc.Material(6, name='Lower radial reflector') @@ -1618,4 +1618,4 @@ def random_ray_three_region_cube_with_detectors() -> openmc.Model: model.settings = settings model.tallies = tallies - return model \ No newline at end of file + return model From 608a1c3386db6af88d70d35cc2202d3955aea30b Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 23 Jun 2026 02:00:47 -0500 Subject: [PATCH 342/373] Fix several issues related to independent operator depletion (#3977) --- openmc/deplete/independent_operator.py | 4 ++ openmc/deplete/microxs.py | 63 ++++++++++++++++++------ tests/unit_tests/test_deplete_microxs.py | 60 ++++++++++++++++++++++ 3 files changed, 112 insertions(+), 15 deletions(-) diff --git a/openmc/deplete/independent_operator.py b/openmc/deplete/independent_operator.py index c12863956..bdfc32763 100644 --- a/openmc/deplete/independent_operator.py +++ b/openmc/deplete/independent_operator.py @@ -339,8 +339,12 @@ class IndependentOperator(OpenMCOperator): for i_nuc in nuc_index: nuc = self.nuc_ind_map[i_nuc] + if nuc not in xs._index_nuc: + continue for i_rx in react_index: rx = self.rx_ind_map[i_rx] + if rx not in xs._index_rx: + continue # Determine reaction rate by multiplying xs in [b] by flux # in [n-cm/src] to give [(reactions/src)*b-cm/atom] diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index 687cf646f..42bb958ca 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -84,7 +84,12 @@ def get_microxs_and_flux( reactions listed in the depletion chain file are used. energies : iterable of float or str Energy group boundaries in [eV] or the name of the group structure. - If left as None energies will default to [0.0, 100e6] + If left as None, no energy filter is applied to the flux tally. When + `reaction_rate_mode` is "direct", these boundaries define the output + flux and microscopic cross section energy group structure. When + `reaction_rate_mode` is "flux", these boundaries define the multigroup + flux tally used to collapse continuous-energy cross sections; returned + fluxes and microscopic cross sections are one-group. reaction_rate_mode : {"direct", "flux"}, optional The "direct" method tallies reaction rates directly (per energy group). The "flux" method tallies a multigroup flux spectrum and then @@ -110,7 +115,9 @@ def get_microxs_and_flux( reaction_rate_opts : dict, optional When `reaction_rate_mode="flux"`, allows selecting a subset of nuclide/reaction pairs to be computed via direct reaction-rate tallies - (per energy group). Supported keys: "nuclides", "reactions". + over one energy bin spanning the full `energies` range. Supported keys: + "nuclides", "reactions". If "reactions" are specified without + "nuclides", all selected nuclides are used. Returns ------- @@ -139,10 +146,14 @@ def get_microxs_and_flux( nuclides = [nuc.name for nuc in chain.nuclides if nuc.name in nuclides_with_data] - # Set up the reaction rate and flux tallies + # Set up the reaction rate and flux tallies. When energies are omitted, no + # energy filter is needed for the transport calculation. A one-group energy + # range is still needed later if flux collapse is requested. + collapse_energies = energies if energies is None: - energies = [0.0, 100.0e6] - if isinstance(energies, str): + energy_filter = None + collapse_energies = [0.0, 100.0e6] + elif isinstance(energies, str): energy_filter = openmc.EnergyFilter.from_group_structure(energies) else: energy_filter = openmc.EnergyFilter(energies) @@ -172,8 +183,11 @@ def get_microxs_and_flux( rr_reactions = list(reactions) elif reaction_rate_mode == 'flux' and reaction_rate_opts: opts = reaction_rate_opts or {} - rr_nuclides = list(opts.get('nuclides', [])) rr_reactions = list(opts.get('reactions', [])) + if rr_reactions: + rr_nuclides = list(opts.get('nuclides', nuclides)) + else: + rr_nuclides = list(opts.get('nuclides', [])) # Keep only requested pairs within overall sets if rr_nuclides: rr_nuclides = [n for n in rr_nuclides if n in set(nuclides)] @@ -182,7 +196,7 @@ def get_microxs_and_flux( # Use 1-group energy filter for RR in flux mode has_rr = bool(rr_nuclides and rr_reactions) - if has_rr and reaction_rate_mode == 'flux': + if has_rr and reaction_rate_mode == 'flux' and energy_filter is not None: rr_energy_filter = openmc.EnergyFilter( [energy_filter.values[0], energy_filter.values[-1]]) else: @@ -194,14 +208,18 @@ def get_microxs_and_flux( model.tallies = [] for i, domain_filter in enumerate(domain_filters): flux_tally = openmc.Tally(name=f'MicroXS flux {i}') - flux_tally.filters = [domain_filter, energy_filter] + flux_tally.filters = [domain_filter] + if energy_filter is not None: + flux_tally.filters.append(energy_filter) flux_tally.scores = ['flux'] model.tallies.append(flux_tally) flux_tallies.append(flux_tally) if has_rr: rr_tally = openmc.Tally(name=f'MicroXS RR {i}') - rr_tally.filters = [domain_filter, rr_energy_filter] + rr_tally.filters = [domain_filter] + if rr_energy_filter is not None: + rr_tally.filters.append(rr_energy_filter) rr_tally.nuclides = rr_nuclides rr_tally.multiply_density = False rr_tally.scores = rr_reactions @@ -255,8 +273,12 @@ def get_microxs_and_flux( all_flux_arrays = [] for flux_tally in flux_tallies: # Get flux values and make energy groups last dimension - flux = flux_tally.get_reshaped_data() # (domains, groups, 1, 1) - flux = np.moveaxis(flux, 1, -1) # (domains, 1, 1, groups) + flux = flux_tally.get_reshaped_data() + if energy_filter is None: + flux = flux[..., np.newaxis] # (domains, 1, 1, groups) + else: + # (domains, groups, 1, 1) -> (domains, 1, 1, groups) + flux = np.moveaxis(flux, 1, -1) all_flux_arrays.append(flux) fluxes.extend(flux.squeeze((1, 2))) @@ -266,8 +288,15 @@ def get_microxs_and_flux( for flux_arr, rr_tally in zip(all_flux_arrays, rr_tallies): flux = flux_arr # Get reaction rates and make energy groups last dimension - reaction_rates = rr_tally.get_reshaped_data() # (domains, groups, nuclides, reactions) - reaction_rates = np.moveaxis(reaction_rates, 1, -1) # (domains, nuclides, reactions, groups) + reaction_rates = rr_tally.get_reshaped_data() + if rr_energy_filter is None: + # (domains, nuclides, reactions) -> + # (domains, nuclides, reactions, groups) + reaction_rates = reaction_rates[..., np.newaxis] + else: + # (domains, groups, nuclides, reactions) -> + # (domains, nuclides, reactions, groups) + reaction_rates = np.moveaxis(reaction_rates, 1, -1) # If RR is 1-group, sum flux over groups if reaction_rate_mode == "flux": @@ -279,16 +308,20 @@ def get_microxs_and_flux( direct_micros.extend( MicroXS(xs_i, rr_nuclides, rr_reactions) for xs_i in xs) - # If using flux mode, compute flux-collapsed microscopic XS if reaction_rate_mode == 'flux': + # Compute flux-collapsed microscopic XS flux_micros = [MicroXS.from_multigroup_flux( - energies=energies, + energies=collapse_energies, multigroup_flux=flux_i, chain_file=chain_file, nuclides=nuclides, reactions=reactions ) for flux_i in fluxes] + # We need to return one-group fluxes to match the microscopic cross + # sections, which are always one-group by virtue of the collapse + fluxes = [flux.sum(keepdims=True) for flux in fluxes] + # Decide which micros to use and merge if needed if reaction_rate_mode == 'flux' and rr_tallies: micros = [m1.merge(m2) for m1, m2 in zip(flux_micros, direct_micros)] diff --git a/tests/unit_tests/test_deplete_microxs.py b/tests/unit_tests/test_deplete_microxs.py index 26529e6ce..0b1937fac 100644 --- a/tests/unit_tests/test_deplete_microxs.py +++ b/tests/unit_tests/test_deplete_microxs.py @@ -179,6 +179,66 @@ def test_hybrid_tally_setup(): assert ef.values[0] == pytest.approx(energies[0]) assert ef.values[-1] == pytest.approx(energies[-1]) + +def _simple_model(): + model = openmc.Model() + mat = openmc.Material(components={'H1': 1.0, 'H2': 1.0}, + density=5.0, density_units='g/cm3') + sphere = openmc.Sphere(r=10.0, boundary_type='vacuum') + cell = openmc.Cell(region=-sphere, fill=mat) + model.geometry = openmc.Geometry([cell]) + model.settings.particles = 100 + model.settings.batches = 5 + model.settings.run_mode = 'fixed source' + return model, mat + + +def test_hybrid_tally_defaults_to_all_nuclides(run_in_tmpdir): + energies = [0., 0.625, 2.0e7] + kwargs = { + 'nuclides': ['H1', 'H2'], + 'reactions': ['(n,2n)', '(n,gamma)'], + 'energies': energies, + 'reaction_rate_mode': 'flux', + 'chain_file': CHAIN_FILE, + } + + model, mat = _simple_model() + default_fluxes, default_micros = get_microxs_and_flux( + model, [mat], reaction_rate_opts={'reactions': ['(n,2n)']}, **kwargs + ) + + model, mat = _simple_model() + explicit_fluxes, explicit_micros = get_microxs_and_flux( + model, [mat], + reaction_rate_opts={ + 'nuclides': ['H1', 'H2'], + 'reactions': ['(n,2n)'] + }, + **kwargs + ) + + np.testing.assert_allclose(default_fluxes[0], explicit_fluxes[0]) + np.testing.assert_allclose(default_micros[0].data, explicit_micros[0].data) + assert default_micros[0].nuclides == explicit_micros[0].nuclides + assert default_micros[0].reactions == explicit_micros[0].reactions + + +def test_flux_mode_returns_one_group_flux(run_in_tmpdir): + model, mat = _simple_model() + fluxes, micros = get_microxs_and_flux( + model, [mat], + nuclides=['H1'], + reactions=['(n,2n)'], + energies=[0., 0.625, 2.0e7], + reaction_rate_mode='flux', + chain_file=CHAIN_FILE, + ) + + assert fluxes[0].shape == (1,) + assert micros[0].data.shape == (1, 1, 1) + assert fluxes[0][0] > 0.0 + # --------------------------------------------------------------------------- # Tests for MicroXS.merge() # --------------------------------------------------------------------------- From 4d6244d93c78daafdb4db19bdff37fd204306666 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Thu, 25 Jun 2026 00:09:16 +0300 Subject: [PATCH 343/373] Fix for numpy 2.5.0 (#3981) --- tests/regression_tests/mg_temperature/build_2g.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/regression_tests/mg_temperature/build_2g.py b/tests/regression_tests/mg_temperature/build_2g.py index 1fb723449..bca87364e 100644 --- a/tests/regression_tests/mg_temperature/build_2g.py +++ b/tests/regression_tests/mg_temperature/build_2g.py @@ -227,7 +227,7 @@ def analytical_solution_2g_therm(xsmin, xsmax=None, wgt=1.0): L = np.array([sa[0] + ss12, 0.0, -ss12, sa[1]]).reshape(2, 2) Q = np.array([nsf[0], nsf[1], 0.0, 0.0]).reshape(2, 2) arr = np.linalg.inv(L).dot(Q) - return np.amax(np.linalg.eigvals(arr)) + return np.amax(np.linalg.eigvals(arr).real) def build_inf_model(xsnames, xslibname, temperature, tempmethod='nearest'): From d06fdee93a3b6b52a22d90bcee2f6382f6171ee6 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Tue, 30 Jun 2026 16:38:09 +0200 Subject: [PATCH 344/373] Preserve user material names in convert_to_multigroup and avoid overwriting material with same name bug fix (#3984) --- openmc/model/model.py | 17 +++++++---- .../infinite_medium/inputs_true.dat | 10 +++---- .../material_wise/inputs_true.dat | 10 +++---- .../stochastic_slab/inputs_true.dat | 10 +++---- .../infinite_medium/inputs_true.dat | 10 +++---- .../material_wise/inputs_true.dat | 10 +++---- .../stochastic_slab/inputs_true.dat | 10 +++---- .../infinite_medium/model/inputs_true.dat | 10 +++---- .../infinite_medium/user/inputs_true.dat | 10 +++---- .../stochastic_slab/model/inputs_true.dat | 10 +++---- .../stochastic_slab/user/inputs_true.dat | 10 +++---- .../infinite_medium/inputs_true.dat | 10 +++---- .../material_wise/inputs_true.dat | 10 +++---- .../stochastic_slab/inputs_true.dat | 10 +++---- .../inputs_true.dat | 10 +++---- tests/unit_tests/test_model.py | 29 +++++++++++++++++++ 16 files changed, 111 insertions(+), 75 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index d927b65ae..328494288 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -2772,12 +2772,15 @@ class Model: self.settings.run_mode = original_run_mode break - # Make sure all materials have a name, and that the name is a valid HDF5 - # dataset name + # Temporarily replace each material's name with a unique, valid HDF5 + # dataset name (its name plus ID) for use as its MGXS library entry + # and macroscopic. The ID keeps the name unique even when materials + # share a name; the original names are restored at the end. + original_names = [material.name for material in self.materials] for material in self.materials: - if not material.name or not material.name.strip(): - material.name = f"material {material.id}" - material.name = re.sub(r'[^a-zA-Z0-9]', '_', material.name) + base = material.name if material.name and material.name.strip() \ + else "material" + material.name = re.sub(r'[^a-zA-Z0-9]', '_', base) + f"_{material.id}" # If needed, generate the needed MGXS data library file if not Path(mgxs_path).is_file() or overwrite_mgxs_library: @@ -2809,6 +2812,10 @@ class Model: self.settings.energy_mode = 'multi-group' + # Restore the user's original material names. + for material, name in zip(self.materials, original_names): + material.name = name + def convert_to_random_ray(self): """Convert a multigroup model to use random ray. diff --git a/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat index 86d5ec4ab..81f8c98ca 100644 --- a/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/infinite_medium/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat index 86d5ec4ab..81f8c98ca 100644 --- a/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/material_wise/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat index 86d5ec4ab..81f8c98ca 100644 --- a/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert/stochastic_slab/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat index b00935ef3..48b0e8256 100644 --- a/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/infinite_medium/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat index 472406fa8..be738c3e0 100644 --- a/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/material_wise/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat index 472406fa8..be738c3e0 100644 --- a/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_kappa_fission/stochastic_slab/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat index 15981f7fa..d2d8289ff 100644 --- a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/model/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat index 86d5ec4ab..81f8c98ca 100644 --- a/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/infinite_medium/user/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat index 15981f7fa..d2d8289ff 100644 --- a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/model/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat index 86d5ec4ab..81f8c98ca 100644 --- a/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_source_energy/stochastic_slab/user/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat index c60e6a041..c49020d55 100644 --- a/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_temperature/infinite_medium/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat index c60e6a041..c49020d55 100644 --- a/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_temperature/material_wise/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat b/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat index c60e6a041..c49020d55 100644 --- a/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat +++ b/tests/regression_tests/random_ray_auto_convert_temperature/stochastic_slab/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat b/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat index 11100e88e..0ea8c0177 100644 --- a/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat +++ b/tests/regression_tests/random_ray_diagonal_stabilization/inputs_true.dat @@ -2,17 +2,17 @@ mgxs.h5 - + - + - + - + - + diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index 9234b2d27..028a83b0b 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -1038,3 +1038,32 @@ def test_id_map_to_rgb(): ) # Check that overlap region is green assert np.allclose(rgb_overlap[5:, 5:], [0.0, 1.0, 0.0]) + + +def test_convert_to_multigroup_preserves_material_names(run_in_tmpdir): + """convert_to_multigroup leaves the user's material names unchanged and keys + the MGXS library by a unique sanitised name + id, so distinct materials that + share a name do not collapse to a single cross section.""" + a = openmc.Material(name="Steel Plate #1") + a.add_element("Fe", 1.0) + a.set_density("g/cm3", 7.9) + b = openmc.Material(name="Steel Plate #1") # same name, distinct material + b.add_element("Fe", 1.0) + b.set_density("g/cm3", 7.9) + + s1 = openmc.Sphere(r=1.0) + s2 = openmc.Sphere(r=2.0, boundary_type="vacuum") + c1 = openmc.Cell(fill=a, region=-s1) + c2 = openmc.Cell(fill=b, region=+s1 & -s2) + model = openmc.Model(openmc.Geometry([c1, c2]), openmc.Materials([a, b])) + + # Pre-create the library so MGXS generation (and transport) is skipped. + Path("mgxs.h5").touch() + model.convert_to_multigroup(method="material_wise", mgxs_path="mgxs.h5") + + # User names are preserved, not sanitised or de-duplicated. + assert [m.name for m in model.materials] == ["Steel Plate #1", "Steel Plate #1"] + # Each material reads a unique, sanitised library entry (name + id). + macro = [m._macroscopic for m in model.materials] + assert macro == [f"Steel_Plate__1_{a.id}", f"Steel_Plate__1_{b.id}"] + assert len(set(macro)) == 2 From f01852411dcb12ade9b0c2493555303e0227f25b Mon Sep 17 00:00:00 2001 From: John Tramm Date: Wed, 1 Jul 2026 15:35:27 -0500 Subject: [PATCH 345/373] Random Ray Forward Flux Save in Adjoint Mode (#3962) Co-authored-by: Claude Opus 4.8 (1M context) --- docs/source/usersguide/random_ray.rst | 13 ++- include/openmc/constants.h | 1 + .../openmc/random_ray/flat_source_domain.h | 5 +- .../openmc/random_ray/random_ray_simulation.h | 2 +- src/output.cpp | 9 +- src/random_ray/flat_source_domain.cpp | 18 ++-- src/random_ray/random_ray_simulation.cpp | 87 ++++++++----------- src/settings.cpp | 2 +- src/simulation.cpp | 10 ++- src/state_point.cpp | 11 ++- src/weight_windows.cpp | 4 +- tests/testing_harness.py | 3 +- 12 files changed, 95 insertions(+), 70 deletions(-) diff --git a/docs/source/usersguide/random_ray.rst b/docs/source/usersguide/random_ray.rst index d35aff83b..06d4e50ed 100644 --- a/docs/source/usersguide/random_ray.rst +++ b/docs/source/usersguide/random_ray.rst @@ -1105,10 +1105,15 @@ external source is present in the problem. Simulation settings (e.g., number of rays, batches, etc.) will be identical for both calculations. At the conclusion of the run, all results (e.g., tallies, plots, etc.) will be derived from the adjoint flux rather than the forward flux but are not labeled -any differently. The initial forward flux solution will not be stored or -available in the final statepoint file. Those wishing to do analysis requiring -both the forward and adjoint solutions will need to run two separate -simulations and load both statepoint files. +any differently. When an initial forward solve is performed (i.e., when no +user-specified adjoint source is present), its output files are also written to +disk with a ``forward`` infix, so they are not overwritten by the subsequent +adjoint solve. This applies to the statepoint, ``tallies.out``, and any voxel +plots, e.g., ``statepoint.forward.N.h5`` and ``tallies.forward.out``; the +adjoint solve keeps the usual file names. This allows analyses requiring both +the forward and adjoint solutions to be performed from a single run. When +generating FW-CADIS weight windows, no weight window file is written for the +forward solve, as only the final adjoint-derived weight windows are meaningful. .. note:: Use of the automated diff --git a/include/openmc/constants.h b/include/openmc/constants.h index 7baed25c5..26b4a224c 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -368,6 +368,7 @@ enum class SolverType { MONTE_CARLO, RANDOM_RAY }; enum class RandomRayVolumeEstimator { NAIVE, SIMULATION_AVERAGED, HYBRID }; enum class RandomRaySourceShape { FLAT, LINEAR, LINEAR_XY }; enum class RandomRaySampleMethod { PRNG, HALTON, S2 }; +enum class RandomRaySolve { FORWARD, FORWARD_FOR_ADJOINT, ADJOINT }; //============================================================================== // Geometry Constants diff --git a/include/openmc/random_ray/flat_source_domain.h b/include/openmc/random_ray/flat_source_domain.h index 6f51af34d..09414fd44 100644 --- a/include/openmc/random_ray/flat_source_domain.h +++ b/include/openmc/random_ray/flat_source_domain.h @@ -76,7 +76,10 @@ public: //---------------------------------------------------------------------------- // Static Data members static bool volume_normalized_flux_tallies_; - static bool adjoint_; // If the user wants outputs based on the adjoint flux + // If the user wants outputs based on the adjoint flux + static bool adjoint_requested_; + // The solve currently being executed + static RandomRaySolve solve_; static bool fw_cadis_local_; static double diagonal_stabilization_rho_; // Adjusts strength of diagonal stabilization diff --git a/include/openmc/random_ray/random_ray_simulation.h b/include/openmc/random_ray/random_ray_simulation.h index ccd2cbe47..e186c549f 100644 --- a/include/openmc/random_ray/random_ray_simulation.h +++ b/include/openmc/random_ray/random_ray_simulation.h @@ -22,7 +22,7 @@ public: void apply_fixed_sources_and_mesh_domains(); void prepare_fw_fixed_sources_adjoint(); void prepare_local_fixed_sources_adjoint(); - void prepare_adjoint_simulation(bool fw_adjoint); + void prepare_adjoint_simulation(bool from_forward); void simulate(); void output_simulation_results() const; void instability_check( diff --git a/src/output.cpp b/src/output.cpp index 725e8d069..04a8caa60 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -621,8 +621,15 @@ void write_tallies() if (model::tallies.empty()) return; + // Tag tallies.out written during the forward solve of an adjoint run + const char* forward = + (FlatSourceDomain::solve_ == RandomRaySolve::FORWARD_FOR_ADJOINT) + ? "forward." + : ""; + // Set filename for tallies_out - std::string filename = fmt::format("{}tallies.out", settings::path_output); + std::string filename = + fmt::format("{}tallies.{}out", settings::path_output, forward); // Open the tallies.out file. std::ofstream tallies_out; diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 06c6ef14d..895e0663e 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -30,7 +30,8 @@ namespace openmc { RandomRayVolumeEstimator FlatSourceDomain::volume_estimator_ { RandomRayVolumeEstimator::HYBRID}; bool FlatSourceDomain::volume_normalized_flux_tallies_ {false}; -bool FlatSourceDomain::adjoint_ {false}; +bool FlatSourceDomain::adjoint_requested_ {false}; +RandomRaySolve FlatSourceDomain::solve_ {RandomRaySolve::FORWARD}; bool FlatSourceDomain::fw_cadis_local_ {false}; double FlatSourceDomain::diagonal_stabilization_rho_ {1.0}; std::unordered_map>> @@ -556,7 +557,7 @@ double FlatSourceDomain::compute_fixed_source_normalization_factor() const // If we are in adjoint mode of a fixed source problem, the external // source is already normalized, such that all resulting fluxes are // also normalized. - if (adjoint_) { + if (solve_ == RandomRaySolve::ADJOINT) { return 1.0; } @@ -795,6 +796,12 @@ void FlatSourceDomain::output_to_vtk() const double z_delta = width.z / Nz; std::string filename = openmc_plot->path_plot(); + // Tag plots written during the forward solve of an adjoint run + if (solve_ == RandomRaySolve::FORWARD_FOR_ADJOINT) { + auto dot = filename.find_last_of('.'); + filename = filename.substr(0, dot) + ".forward" + filename.substr(dot); + } + // Perform sanity checks on file size uint64_t bytes = Nx * Ny * Nz * (negroups_ + 1 + 1 + 1) * sizeof(float); write_message(5, "Processing plot {}: {}... (Estimated size is {} MB)", @@ -1002,9 +1009,10 @@ void FlatSourceDomain::output_to_vtk() const void FlatSourceDomain::apply_external_source_to_source_region( int src_idx, SourceRegionHandle& srh) { - auto s = (adjoint_ && !model::adjoint_sources.empty()) - ? model::adjoint_sources[src_idx].get() - : model::external_sources[src_idx].get(); + auto s = + (solve_ == RandomRaySolve::ADJOINT && !model::adjoint_sources.empty()) + ? model::adjoint_sources[src_idx].get() + : model::external_sources[src_idx].get(); auto is = dynamic_cast(s); auto discrete = dynamic_cast(is->energy()); double strength_factor = is->strength(); diff --git a/src/random_ray/random_ray_simulation.cpp b/src/random_ray/random_ray_simulation.cpp index 24650afb8..00fff99a7 100644 --- a/src/random_ray/random_ray_simulation.cpp +++ b/src/random_ray/random_ray_simulation.cpp @@ -189,7 +189,7 @@ void validate_random_ray_inputs() // Validate adjoint sources /////////////////////////////////////////////////////////////////// - if (FlatSourceDomain::adjoint_ && !model::adjoint_sources.empty()) { + if (FlatSourceDomain::adjoint_requested_ && !model::adjoint_sources.empty()) { for (int i = 0; i < model::adjoint_sources.size(); i++) { Source* s = model::adjoint_sources[i].get(); @@ -289,7 +289,8 @@ void openmc_finalize_random_ray() { FlatSourceDomain::volume_estimator_ = RandomRayVolumeEstimator::HYBRID; FlatSourceDomain::volume_normalized_flux_tallies_ = false; - FlatSourceDomain::adjoint_ = false; + FlatSourceDomain::adjoint_requested_ = false; + FlatSourceDomain::solve_ = RandomRaySolve::FORWARD; FlatSourceDomain::fw_cadis_local_ = false; FlatSourceDomain::fw_cadis_local_targets_.clear(); FlatSourceDomain::mesh_domain_map_.clear(); @@ -356,19 +357,17 @@ void RandomRaySimulation::prepare_local_fixed_sources_adjoint() } } -void RandomRaySimulation::prepare_adjoint_simulation(bool fw_adjoint) +void RandomRaySimulation::prepare_adjoint_simulation(bool from_forward) { reset_timers(); if (mpi::master) header("ADJOINT FLUX SOLVE", 3); - if (fw_adjoint) { - // Forward simulation has already been run; - // Configure the domain for adjoint simulation and - // re-initialize OpenMC general data structures - FlatSourceDomain::adjoint_ = true; - + if (from_forward) { + // The forward solve has already run. Re-initialize OpenMC's general data + // structures for the adjoint solve and derive the adjoint source from the + // forward flux. openmc_simulation_init(); prepare_fw_fixed_sources_adjoint(); @@ -603,7 +602,8 @@ void RandomRaySimulation::print_results_random_ray( } fmt::print(" Volume Estimator Type = {}\n", estimator); - std::string adjoint_true = (FlatSourceDomain::adjoint_) ? "ON" : "OFF"; + std::string adjoint_true = + (FlatSourceDomain::solve_ == RandomRaySolve::ADJOINT) ? "ON" : "OFF"; fmt::print(" Adjoint Flux Mode = {}\n", adjoint_true); std::string shape; @@ -675,60 +675,49 @@ void RandomRaySimulation::print_results_random_ray( void openmc_run_random_ray() { - ////////////////////////////////////////////////////////// - // Run forward simulation - ////////////////////////////////////////////////////////// + using namespace openmc; - // Check if adjoint calculation is needed, and if local adjoint source(s) - // are present. If an adjoint calculation is needed and no sources are - // specified, we will run a forward calculation first to calculate adjoint - // sources for global variance reduction, then perform an adjoint - // calculation later. - bool adjoint_needed = openmc::FlatSourceDomain::adjoint_; - bool fw_adjoint = openmc::model::adjoint_sources.empty() && adjoint_needed; + // Determine which solves to run. If adjoint results are requested and no + // user-defined adjoint source is present, an initial forward solve is needed + // to construct the adjoint source from the forward flux (FW-CADIS). If the + // user has defined an adjoint source, the forward solve is skipped and only + // the adjoint solve is run. + const bool run_adjoint = FlatSourceDomain::adjoint_requested_; + const bool have_adjoint_source = !model::adjoint_sources.empty(); + const bool run_forward = !(run_adjoint && have_adjoint_source); - // If we're going to do an adjoint simulation with forward-weighted adjoint - // sources afterwards, report that this is the initial forward flux solve. - if (!adjoint_needed || fw_adjoint) { - // Configure the domain for forward simulation - openmc::FlatSourceDomain::adjoint_ = false; - - if (adjoint_needed && openmc::mpi::master) - openmc::header("FORWARD FLUX SOLVE", 3); + // Set the initial solve type + if (!run_forward) { + FlatSourceDomain::solve_ = RandomRaySolve::ADJOINT; + } else if (run_adjoint) { + FlatSourceDomain::solve_ = RandomRaySolve::FORWARD_FOR_ADJOINT; } else { - // Configure domain for adjoint simulation (later) - openmc::FlatSourceDomain::adjoint_ = true; + FlatSourceDomain::solve_ = RandomRaySolve::FORWARD; } // Initialize OpenMC general data structures openmc_simulation_init(); // Validate that inputs meet requirements for random ray mode - if (openmc::mpi::master) - openmc::validate_random_ray_inputs(); + if (mpi::master) + validate_random_ray_inputs(); // Initialize Random Ray Simulation Object - openmc::RandomRaySimulation sim; + RandomRaySimulation sim; - if (!adjoint_needed || fw_adjoint) { - // Initialize fixed sources, if present + // Run the forward solve + if (run_forward) { + // When an adjoint solve follows, report this as the initial forward solve + if (run_adjoint && mpi::master) + header("FORWARD FLUX SOLVE", 3); sim.apply_fixed_sources_and_mesh_domains(); - - // Execute random ray simulation sim.simulate(); } - ////////////////////////////////////////////////////////// - // Run adjoint simulation (if enabled) - ////////////////////////////////////////////////////////// - - if (!adjoint_needed) { - return; + // Run the adjoint solve + if (run_adjoint) { + FlatSourceDomain::solve_ = RandomRaySolve::ADJOINT; + sim.prepare_adjoint_simulation(run_forward); + sim.simulate(); } - - // Setup for adjoint simulation - sim.prepare_adjoint_simulation(fw_adjoint); - - // Execute random ray simulation - sim.simulate(); } diff --git a/src/settings.cpp b/src/settings.cpp index 8ae252ae1..58bced940 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -322,7 +322,7 @@ void get_run_parameters(pugi::xml_node node_base) get_node_value_bool(random_ray_node, "volume_normalized_flux_tallies"); } if (check_for_node(random_ray_node, "adjoint")) { - FlatSourceDomain::adjoint_ = + FlatSourceDomain::adjoint_requested_ = get_node_value_bool(random_ray_node, "adjoint"); } if (check_for_node(random_ray_node, "sample_method")) { diff --git a/src/simulation.cpp b/src/simulation.cpp index 89aa9ca0e..900a383ab 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -16,6 +16,7 @@ #include "openmc/particle.h" #include "openmc/photon.h" #include "openmc/random_lcg.h" +#include "openmc/random_ray/flat_source_domain.h" #include "openmc/settings.h" #include "openmc/source.h" #include "openmc/state_point.h" @@ -200,9 +201,12 @@ int openmc_simulation_finalize() if (settings::output_tallies && mpi::master) write_tallies(); - // If weight window generators are present in this simulation, - // write a weight windows file - if (variance_reduction::weight_windows_generators.size() > 0) { + // If weight window generators are present in this simulation, write a + // weight windows file. This is skipped during the forward solve of an + // adjoint (FW-CADIS) run, where only the adjoint-derived weight windows + // are meaningful. + if (variance_reduction::weight_windows_generators.size() > 0 && + FlatSourceDomain::solve_ != RandomRaySolve::FORWARD_FOR_ADJOINT) { openmc_weight_windows_export(); } diff --git a/src/state_point.cpp b/src/state_point.cpp index da1c141a2..02c68bf60 100644 --- a/src/state_point.cpp +++ b/src/state_point.cpp @@ -22,6 +22,7 @@ #include "openmc/nuclide.h" #include "openmc/output.h" #include "openmc/particle_type.h" +#include "openmc/random_ray/flat_source_domain.h" #include "openmc/settings.h" #include "openmc/simulation.h" #include "openmc/tallies/derivative.h" @@ -46,9 +47,15 @@ extern "C" int openmc_statepoint_write(const char* filename, bool* write_source) // Determine width for zero padding int w = std::to_string(settings::n_max_batches).size(); + // Tag statepoints written during the forward solve of an adjoint run + const char* forward = + (FlatSourceDomain::solve_ == RandomRaySolve::FORWARD_FOR_ADJOINT) + ? "forward." + : ""; + // Set filename for state point - filename_ = fmt::format("{0}statepoint.{1:0{2}}.h5", settings::path_output, - simulation::current_batch, w); + filename_ = fmt::format("{0}statepoint.{3}{1:0{2}}.h5", + settings::path_output, simulation::current_batch, w, forward); } // If a file name was specified, ensure it has .h5 file extension diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 0614110cd..39e46026c 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -791,7 +791,7 @@ WeightWindowsGenerator::WeightWindowsGenerator(pugi::xml_node node) if (method_string == "magic") { method_ = WeightWindowUpdateMethod::MAGIC; if (settings::solver_type == SolverType::RANDOM_RAY && - FlatSourceDomain::adjoint_) { + FlatSourceDomain::adjoint_requested_) { fatal_error("Random ray weight window generation with MAGIC cannot be " "done in adjoint mode."); } @@ -800,7 +800,7 @@ WeightWindowsGenerator::WeightWindowsGenerator(pugi::xml_node node) if (settings::solver_type != SolverType::RANDOM_RAY) { fatal_error("FW-CADIS can only be run in random ray solver mode."); } - FlatSourceDomain::adjoint_ = true; + FlatSourceDomain::adjoint_requested_ = true; if (check_for_node(node, "targets")) { FlatSourceDomain::fw_cadis_local_ = true; targets_ = get_node_array(node, "targets"); diff --git a/tests/testing_harness.py b/tests/testing_harness.py index 8d156bd64..c1977556d 100644 --- a/tests/testing_harness.py +++ b/tests/testing_harness.py @@ -143,7 +143,8 @@ class TestHarness: def _cleanup(self): """Delete statepoints, tally, and test files.""" output = glob.glob('statepoint.*.h5') - output += ['tallies.out', 'results_test.dat', 'summary.h5'] + output += ['tallies.out', 'tallies.forward.out'] + output += ['results_test.dat', 'summary.h5'] output += glob.glob('volume_*.h5') for f in output: if os.path.exists(f): From 24fdb84edccb1bd4fe59c35fb082dab74ed982ec Mon Sep 17 00:00:00 2001 From: John Tramm Date: Thu, 2 Jul 2026 11:53:49 -0500 Subject: [PATCH 346/373] Tally 32-bit Overflow Fix (#3960) Co-authored-by: Claude Opus 4.8 (1M context) Co-authored-by: Paul Romano --- include/openmc/random_ray/source_region.h | 6 ++--- include/openmc/tallies/tally.h | 8 +++---- include/openmc/tallies/tally_scoring.h | 2 +- src/mesh.cpp | 22 ++++++++++++++---- src/random_ray/flat_source_domain.cpp | 2 +- src/tallies/tally.cpp | 6 ++--- src/tallies/tally_scoring.cpp | 18 +++++++-------- src/tallies/trigger.cpp | 4 ++-- tests/cpp_unit_tests/test_tally.cpp | 27 ++++++++++++++++++++++- 9 files changed, 67 insertions(+), 28 deletions(-) diff --git a/include/openmc/random_ray/source_region.h b/include/openmc/random_ray/source_region.h index 65f2e6bc4..1d2bbe1e8 100644 --- a/include/openmc/random_ray/source_region.h +++ b/include/openmc/random_ray/source_region.h @@ -51,10 +51,10 @@ inline void hash_combine(size_t& seed, const size_t v) // every iteration. struct TallyTask { int tally_idx; - int filter_idx; + int64_t filter_idx; int score_idx; int score_type; - TallyTask(int tally_idx, int filter_idx, int score_idx, int score_type) + TallyTask(int tally_idx, int64_t filter_idx, int score_idx, int score_type) : tally_idx(tally_idx), filter_idx(filter_idx), score_idx(score_idx), score_type(score_type) {} @@ -690,7 +690,7 @@ private: // Private Methods // Helper function for indexing - inline int index(int64_t sr, int g) const { return sr * negroups_ + g; } + inline int64_t index(int64_t sr, int g) const { return sr * negroups_ + g; } }; } // namespace openmc diff --git a/include/openmc/tallies/tally.h b/include/openmc/tallies/tally.h index 66e6ff764..ae604b732 100644 --- a/include/openmc/tallies/tally.h +++ b/include/openmc/tallies/tally.h @@ -97,9 +97,9 @@ public: //! Given already-set filters, set the stride lengths void set_strides(); - int32_t strides(int i) const { return strides_[i]; } + int64_t strides(int i) const { return strides_[i]; } - int32_t n_filter_bins() const { return n_filter_bins_; } + int64_t n_filter_bins() const { return n_filter_bins_; } bool multiply_density() const { return multiply_density_; } @@ -184,9 +184,9 @@ private: vector filters_; //!< Filter indices in global filters array //! Index strides assigned to each filter to support 1D indexing. - vector strides_; + vector strides_; - int32_t n_filter_bins_ {0}; + int64_t n_filter_bins_ {0}; //! Whether to multiply by atom density for reaction rates bool multiply_density_ {true}; diff --git a/include/openmc/tallies/tally_scoring.h b/include/openmc/tallies/tally_scoring.h index d1aed2831..4303ddb7a 100644 --- a/include/openmc/tallies/tally_scoring.h +++ b/include/openmc/tallies/tally_scoring.h @@ -41,7 +41,7 @@ public: FilterBinIter& operator++(); - int index_ {1}; + int64_t index_ {1}; double weight_ {1.}; vector& filter_matches_; diff --git a/src/mesh.cpp b/src/mesh.cpp index 181af8466..89d1ff24b 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -6,7 +6,8 @@ #define _USE_MATH_DEFINES // to make M_PI declared in Intel and MSVC compilers #include // for ceil #include // for size_t -#include // for accumulate +#include +#include // for accumulate #include #ifdef _MSC_VER @@ -1080,13 +1081,26 @@ int StructuredMesh::get_bin(Position r) const int StructuredMesh::n_bins() const { - return std::accumulate( - shape_.begin(), shape_.begin() + n_dimension_, 1, std::multiplies<>()); + // Bin indices are stored as 32-bit ints in the tally system. + int64_t n = 1; + for (int i = 0; i < n_dimension_; ++i) + n *= shape_[i]; + if (n > std::numeric_limits::max()) { + fatal_error(fmt::format( + "Mesh {} has too many bins ({}) for 32-bit tally indexing", id_, n)); + } + return static_cast(n); } int StructuredMesh::n_surface_bins() const { - return 4 * n_dimension_ * n_bins(); + // Surface bin indices are stored as 32-bit ints in the tally system. + int64_t n = static_cast(n_bins()) * 4 * n_dimension_; + if (n > std::numeric_limits::max()) { + fatal_error(fmt::format( + "Mesh {} has too many surface bins ({}) for tally indexing", id_, n)); + } + return static_cast(n); } tensor::Tensor StructuredMesh::count_sites( diff --git a/src/random_ray/flat_source_domain.cpp b/src/random_ray/flat_source_domain.cpp index 895e0663e..83128fdaa 100644 --- a/src/random_ray/flat_source_domain.cpp +++ b/src/random_ray/flat_source_domain.cpp @@ -725,7 +725,7 @@ void FlatSourceDomain::random_ray_tally() for (int i = 0; i < model::tallies.size(); i++) { Tally& tally {*model::tallies[i]}; #pragma omp parallel for - for (int bin = 0; bin < tally.n_filter_bins(); bin++) { + for (int64_t bin = 0; bin < tally.n_filter_bins(); bin++) { for (int score_idx = 0; score_idx < tally.n_scores(); score_idx++) { auto score_type = tally.scores_[score_idx]; if (score_type == SCORE_FLUX) { diff --git a/src/tallies/tally.cpp b/src/tallies/tally.cpp index e4ea56e59..085633247 100644 --- a/src/tallies/tally.cpp +++ b/src/tallies/tally.cpp @@ -512,7 +512,7 @@ void Tally::set_strides() // longest stride. auto n = filters_.size(); strides_.resize(n, 0); - int stride = 1; + int64_t stride = 1; for (int i = n - 1; i >= 0; --i) { strides_[i] = stride; stride *= model::tally_filters[filters_[i]]->n_bins(); @@ -887,7 +887,7 @@ void Tally::accumulate() if (higher_moments_) { #pragma omp parallel for // filter bins (specific cell, energy bins) - for (int i = 0; i < results_.shape(0); ++i) { + for (int64_t i = 0; i < results_.shape(0); ++i) { // score bins (flux, total reaction rate, fission reaction rate, etc.) for (int j = 0; j < results_.shape(1); ++j) { double val = results_(i, j, TallyResult::VALUE) * norm; @@ -902,7 +902,7 @@ void Tally::accumulate() } else { #pragma omp parallel for // filter bins (specific cell, energy bins) - for (int i = 0; i < results_.shape(0); ++i) { + for (int64_t i = 0; i < results_.shape(0); ++i) { // score bins (flux, total reaction rate, fission reaction rate, etc.) for (int j = 0; j < results_.shape(1); ++j) { double val = results_(i, j, TallyResult::VALUE) * norm; diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index b7947afab..7bce6ec13 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -158,7 +158,7 @@ void score_fission_delayed_dg(int i_tally, int d_bin, double score, dg_match.bins_[i_bin] = d_bin; // Determine the filter scoring index - auto filter_index = 0; + int64_t filter_index = 0; double filter_weight = 1.; for (auto i = 0; i < tally.filters().size(); ++i) { auto i_filt = tally.filters(i); @@ -449,7 +449,7 @@ void score_fission_eout(Particle& p, int i_tally, int i_score, int score_bin) (score_bin == SCORE_PROMPT_NU_FISSION && g == 0)) { // Find the filter scoring index for this filter combination - int filter_index = 0; + int64_t filter_index = 0; double filter_weight = 1.0; for (auto j = 0; j < tally.filters().size(); ++j) { auto i_filt = tally.filters(j); @@ -497,7 +497,7 @@ void score_fission_eout(Particle& p, int i_tally, int i_score, int score_bin) } else { // Find the filter index and weight for this filter combination - int filter_index = 0; + int64_t filter_index = 0; double filter_weight = 1.; for (auto j = 0; j < tally.filters().size(); ++j) { auto i_filt = tally.filters(j); @@ -578,8 +578,8 @@ double get_nuclide_xs(const Particle& p, int i_nuclide, int score_bin) //! collision estimator. void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, - int filter_index, double filter_weight, int i_nuclide, double atom_density, - double flux) + int64_t filter_index, double filter_weight, int i_nuclide, + double atom_density, double flux) { Tally& tally {*model::tallies[i_tally]}; @@ -1112,8 +1112,8 @@ void score_general_ce_nonanalog(Particle& p, int i_tally, int start_index, //! is not used for analog tallies. void score_general_ce_analog(Particle& p, int i_tally, int start_index, - int filter_index, double filter_weight, int i_nuclide, double atom_density, - double flux) + int64_t filter_index, double filter_weight, int i_nuclide, + double atom_density, double flux) { Tally& tally {*model::tallies[i_tally]}; @@ -1615,8 +1615,8 @@ void score_general_ce_analog(Particle& p, int i_tally, int start_index, //! argument is really just used for filter weights. void score_general_mg(Particle& p, int i_tally, int start_index, - int filter_index, double filter_weight, int i_nuclide, double atom_density, - double flux) + int64_t filter_index, double filter_weight, int i_nuclide, + double atom_density, double flux) { auto& tally {*model::tallies[i_tally]}; diff --git a/src/tallies/trigger.cpp b/src/tallies/trigger.cpp index 6c54edd5e..7515f01a9 100644 --- a/src/tallies/trigger.cpp +++ b/src/tallies/trigger.cpp @@ -28,7 +28,7 @@ KTrigger keff_trigger; //============================================================================== std::pair get_tally_uncertainty( - int i_tally, int score_index, int filter_index) + int i_tally, int score_index, int64_t filter_index) { const auto& tally {model::tallies[i_tally]}; @@ -71,7 +71,7 @@ void check_tally_triggers(double& ratio, int& tally_id, int& score) continue; const auto& results = t.results_; - for (auto filter_index = 0; filter_index < results.shape(0); + for (int64_t filter_index = 0; filter_index < results.shape(0); ++filter_index) { // Compute the tally uncertainty metrics. auto uncert_pair = diff --git a/tests/cpp_unit_tests/test_tally.cpp b/tests/cpp_unit_tests/test_tally.cpp index 964d30cc4..03322e764 100644 --- a/tests/cpp_unit_tests/test_tally.cpp +++ b/tests/cpp_unit_tests/test_tally.cpp @@ -1,3 +1,4 @@ +#include "openmc/tallies/filter_energy.h" #include "openmc/tallies/tally.h" #include @@ -46,10 +47,34 @@ TEST_CASE("Test add/set_filter") REQUIRE(model::filter_map[cell_filter->id()] == tally->filters(0)); REQUIRE(model::filter_map[particle_filter->id()] == tally->filters(1)); - // set filters with a duplicate filter, should only add the filter to the tally once + // set filters with a duplicate filter, should only add the filter to the + // tally once filters = {cell_filter, cell_filter}; tally->set_filters(filters); REQUIRE(tally->filters().size() == 1); REQUIRE(model::filter_map[cell_filter->id()] == tally->filters(0)); +} +// Regression test for 64-bit tally filter-bin counts (mesh x groups > 2^31). +TEST_CASE("Tally filter-bin count does not overflow 32 bits") +{ + // Two energy filters whose bin counts multiply to 2.5e9, above INT32_MAX. + constexpr int64_t bins_per_filter = 50000; + + // Only the bin count matters here, so the edge values are an arbitrary ramp. + std::vector edges(bins_per_filter + 1); + for (int64_t i = 0; i < bins_per_filter + 1; ++i) + edges[i] = static_cast(i); + + Tally* tally = Tally::create(); + for (int i = 0; i < 2; ++i) { + Filter* filter = Filter::create("energy"); + dynamic_cast(filter)->set_bins(edges); + tally->add_filter(filter); + } + tally->set_strides(); + + // set_strides() previously accumulated this product in a 32-bit int. + REQUIRE(tally->n_filter_bins() == bins_per_filter * bins_per_filter); + REQUIRE(tally->n_filter_bins() > 2147483647); } \ No newline at end of file From 3247587d4920fa3c9a4e3e3da79adc20e23eb1f7 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 2 Jul 2026 11:54:12 -0500 Subject: [PATCH 347/373] Ensure photon cross sections are loaded when FileSource contains photons (#3988) --- src/source.cpp | 9 ++++++++- tests/unit_tests/test_source_file.py | 24 ++++++++++++++++++++++++ 2 files changed, 32 insertions(+), 1 deletion(-) diff --git a/src/source.cpp b/src/source.cpp index bee20d5c3..1e783b623 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -523,9 +523,16 @@ void FileSource::load_sites_from_file(const std::string& path) file_close(file_id); } - // Make sure particles in source file have valid types + // Make sure particles in source file have valid types. If any particle is a + // photon, electron, or positron, enable photon transport so that the + // appropriate cross sections are loaded. for (const auto& site : this->sites_) { validate_particle_type(site.particle, "FileSource"); + if (site.particle == ParticleType::photon() || + site.particle == ParticleType::electron() || + site.particle == ParticleType::positron()) { + settings::photon_transport = true; + } } } diff --git a/tests/unit_tests/test_source_file.py b/tests/unit_tests/test_source_file.py index 3e84fbe51..f19ea74a6 100644 --- a/tests/unit_tests/test_source_file.py +++ b/tests/unit_tests/test_source_file.py @@ -145,3 +145,27 @@ def test_source_file_transport(run_in_tmpdir): # Try running OpenMC model.run() + + +def test_source_file_photon_transport(run_in_tmpdir): + # Create a source file containing a photon. Note that photon_transport is + # not explicitly enabled in the settings -- it should be turned on + # automatically because the source file contains a photon. + particle = openmc.SourceParticle(E=1.0e6, particle='photon') + openmc.write_source_file([particle], 'photon_source.h5') + + # Create simple model to use the photon source file + model = openmc.Model() + al = openmc.Material() + al.add_element('Al', 1.0) + al.set_density('g/cm3', 2.7) + sph = openmc.Sphere(r=10.0, boundary_type='vacuum') + cell = openmc.Cell(fill=al, region=-sph) + model.geometry = openmc.Geometry([cell]) + model.settings.source = openmc.FileSource(path='photon_source.h5') + model.settings.particles = 10 + model.settings.batches = 3 + model.settings.run_mode = 'fixed source' + + # Running OpenMC should succeed + model.run() From df6f94300f6f9013100073962ffc417f4c32c754 Mon Sep 17 00:00:00 2001 From: Jon Shimwell Date: Thu, 2 Jul 2026 20:04:02 +0200 Subject: [PATCH 348/373] Turn the weight window game off for a zero or negative lower bound (#3990) Co-authored-by: John Tramm Co-authored-by: shimwell --- include/openmc/weight_windows.h | 8 ++- tests/regression_tests/weightwindows/test.py | 55 ++++++++++++++++++++ 2 files changed, 61 insertions(+), 2 deletions(-) diff --git a/include/openmc/weight_windows.h b/include/openmc/weight_windows.h index a5d404133..d0b385d16 100644 --- a/include/openmc/weight_windows.h +++ b/include/openmc/weight_windows.h @@ -52,8 +52,12 @@ struct WeightWindow { double weight_cutoff {DEFAULT_WEIGHT_CUTOFF}; int max_split {10}; - //! Whether the weight window is in a valid state - bool is_valid() const { return lower_weight >= 0.0; } + //! Whether the weight window is in a valid state. A non-positive lower + //! bound indicates that no weight window information exists at this + //! location (generators mark such cells with -1, and a lower bound of zero + //! conventionally turns the weight window game off in a cell, as in MCNP + //! wwinp files), in which case no weight window game is played. + bool is_valid() const { return lower_weight > 0.0; } //! Adjust the weight window by a constant factor void scale(double factor) diff --git a/tests/regression_tests/weightwindows/test.py b/tests/regression_tests/weightwindows/test.py index 1d3b063bd..c5b6bd889 100644 --- a/tests/regression_tests/weightwindows/test.py +++ b/tests/regression_tests/weightwindows/test.py @@ -119,6 +119,61 @@ def test_weightwindows(shared_secondary, subdir): test.main() +def test_zero_bound_windows_play_no_game(tmp_path): + # A weight window lower bound of zero means no weight window information + # exists there (MCNP wwinp files use zero to turn the game off in a cell), + # so transport must proceed as if weight windows were disabled. Previously, + # zero-bound windows demanded a split at every checkpoint (weight/0 -> + # max_split), multiplying the particle population until terminated by the + # split or weight cutoff limits. + model = build_model(False) + for ww in model.settings.weight_windows: + ww.lower_ww_bounds = np.zeros_like(ww.lower_ww_bounds) + ww.upper_ww_bounds = np.zeros_like(ww.upper_ww_bounds) + sp_zero = model.run(cwd=tmp_path / 'zero_windows') + + model.settings.weight_windows_on = False + sp_off = model.run(cwd=tmp_path / 'windows_off') + + with openmc.StatePoint(sp_zero) as sp: + flux_zero = list(sp.tallies.values())[0].mean + with openmc.StatePoint(sp_off) as sp: + flux_off = list(sp.tallies.values())[0].mean + + np.testing.assert_allclose(flux_zero, flux_off, rtol=1e-12) + + +def test_zero_and_negative_bounds_equivalent(tmp_path): + # Zero and negative lower bounds both mean that no weight window + # information exists in a cell (generators mark such cells with -1, and + # MCNP wwinp files use zero), so they must produce identical transport. + # Unlike the all-zero case above, here particles are born under valid + # windows and encounter the no-information region in flight; previously a + # zero lower bound in that situation demanded a split at every checkpoint + # in the cell (weight/0 -> max_split), multiplying the particle population, + # while -1 played no game. + def run_with(bound_value, subdir): + model = build_model(False) + for ww in model.settings.weight_windows: + lb = np.array(ww.lower_ww_bounds, copy=True) + ub = np.array(ww.upper_ww_bounds, copy=True) + lb[3:, :, :, :] = bound_value + ub[3:, :, :, :] = bound_value + ww.lower_ww_bounds = lb + ww.upper_ww_bounds = ub + return model.run(cwd=tmp_path / subdir) + + sp_zero = run_with(0.0, 'zero_region') + sp_negative = run_with(-1.0, 'negative_region') + + with openmc.StatePoint(sp_zero) as sp: + flux_zero = list(sp.tallies.values())[0].mean + with openmc.StatePoint(sp_negative) as sp: + flux_negative = list(sp.tallies.values())[0].mean + + np.testing.assert_allclose(flux_zero, flux_negative, rtol=1e-12) + + def test_wwinp_cylindrical(): ww = openmc.WeightWindowsList.from_wwinp('ww_n_cyl.txt')[0] From 97e04c464a279500bc740a1151fef5c629796e89 Mon Sep 17 00:00:00 2001 From: Matteo Zammataro <103496190+MatteoZammataro@users.noreply.github.com> Date: Fri, 3 Jul 2026 01:51:10 +0200 Subject: [PATCH 349/373] Add ambient dose coefficients (H*(10)) from ICRP74 (#3256) Co-authored-by: matteo.zammataro Co-authored-by: Paul Romano --- openmc/data/dose/dose.py | 129 +++++++++++++++-------- openmc/data/dose/icrp74/neutrons_H10.txt | 50 +++++++++ openmc/data/dose/icrp74/photons_H10.txt | 28 +++++ tests/unit_tests/test_data_dose.py | 27 ++++- 4 files changed, 187 insertions(+), 47 deletions(-) create mode 100644 openmc/data/dose/icrp74/neutrons_H10.txt create mode 100644 openmc/data/dose/icrp74/photons_H10.txt diff --git a/openmc/data/dose/dose.py b/openmc/data/dose/dose.py index d49043b0a..87e0cf9ae 100644 --- a/openmc/data/dose/dose.py +++ b/openmc/data/dose/dose.py @@ -4,50 +4,76 @@ import numpy as np import openmc.checkvalue as cv -_FILES = { - ('icrp74', 'neutron'): Path('icrp74') / 'neutrons.txt', - ('icrp74', 'photon'): Path('icrp74') / 'photons.txt', - ('icrp116', 'electron'): Path('icrp116') / 'electrons.txt', - ('icrp116', 'helium'): Path('icrp116') / 'helium_ions.txt', - ('icrp116', 'mu-'): Path('icrp116') / 'negative_muons.txt', - ('icrp116', 'pi-'): Path('icrp116') / 'negative_pions.txt', - ('icrp116', 'neutron'): Path('icrp116') / 'neutrons.txt', - ('icrp116', 'photon'): Path('icrp116') / 'photons.txt', - ('icrp116', 'photon kerma'): Path('icrp116') / 'photons_kerma.txt', - ('icrp116', 'mu+'): Path('icrp116') / 'positive_muons.txt', - ('icrp116', 'pi+'): Path('icrp116') / 'positive_pions.txt', - ('icrp116', 'positron'): Path('icrp116') / 'positrons.txt', - ('icrp116', 'proton'): Path('icrp116') / 'protons.txt', +_FULL_GEOMETRIES = ('AP', 'PA', 'LLAT', 'RLAT', 'ROT', 'ISO') +_LIMITED_GEOMETRIES = ('AP', 'PA', 'ISO') + +_TABLES = { + ('icrp74', 'effective', 'neutron'): ( + Path('icrp74') / 'neutrons.txt', _FULL_GEOMETRIES), + ('icrp74', 'effective', 'photon'): ( + Path('icrp74') / 'photons.txt', _FULL_GEOMETRIES), + ('icrp116', 'effective', 'electron'): ( + Path('icrp116') / 'electrons.txt', _LIMITED_GEOMETRIES), + ('icrp116', 'effective', 'helium'): ( + Path('icrp116') / 'helium_ions.txt', _LIMITED_GEOMETRIES), + ('icrp116', 'effective', 'mu-'): ( + Path('icrp116') / 'negative_muons.txt', _LIMITED_GEOMETRIES), + ('icrp116', 'effective', 'pi-'): ( + Path('icrp116') / 'negative_pions.txt', _LIMITED_GEOMETRIES), + ('icrp116', 'effective', 'neutron'): ( + Path('icrp116') / 'neutrons.txt', _FULL_GEOMETRIES), + ('icrp116', 'effective', 'photon'): ( + Path('icrp116') / 'photons.txt', _FULL_GEOMETRIES), + ('icrp116', 'effective', 'photon kerma'): ( + Path('icrp116') / 'photons_kerma.txt', _FULL_GEOMETRIES), + ('icrp116', 'effective', 'mu+'): ( + Path('icrp116') / 'positive_muons.txt', _LIMITED_GEOMETRIES), + ('icrp116', 'effective', 'pi+'): ( + Path('icrp116') / 'positive_pions.txt', _LIMITED_GEOMETRIES), + ('icrp116', 'effective', 'positron'): ( + Path('icrp116') / 'positrons.txt', _LIMITED_GEOMETRIES), + ('icrp116', 'effective', 'proton'): ( + Path('icrp116') / 'protons.txt', _FULL_GEOMETRIES), + ('icrp74', 'ambient', 'neutron'): ( + Path('icrp74') / 'neutrons_H10.txt', None), + ('icrp74', 'ambient', 'photon'): ( + Path('icrp74') / 'photons_H10.txt', None), } _DOSE_TABLES = {} -def _load_dose_icrp(data_source: str, particle: str): - """Load effective dose tables from text files. +def _load_dose_table(data_source: str, dose_quantity: str, particle: str): + """Load dose tables from text files. Parameters ---------- data_source : {'icrp74', 'icrp116'} The dose conversion data source to use + dose_quantity : {'effective', 'ambient'} + Dose quantity to load. 'ambient' corresponds to ambient dose + equivalent H*(10). particle : {'neutron', 'photon', 'photon kerma', 'electron', 'positron'} Incident particle """ - path = Path(__file__).parent / _FILES[data_source, particle] + key = (data_source, dose_quantity, particle) + path = Path(__file__).parent / _TABLES[key][0] data = np.loadtxt(path, skiprows=3, encoding='utf-8') data[:, 0] *= 1e6 # Change energies to eV - _DOSE_TABLES[data_source, particle] = data + _DOSE_TABLES[key] = data -def dose_coefficients(particle, geometry='AP', data_source='icrp116'): - """Return effective dose conversion coefficients. +def dose_coefficients( + particle, geometry='AP', data_source='icrp116', dose_quantity='effective' +): + """Return dose conversion coefficients. - This function provides fluence (and air kerma) to effective or ambient dose - (H*(10)) conversion coefficients for various types of external exposures - based on values in ICRP publications. Corrected values found in a - corrigendum are used rather than the values in the original report. - Available libraries include `ICRP Publication 74 + This function provides fluence (and air kerma) to effective dose or ambient + dose equivalent (H*(10)) conversion coefficients for various types of + external exposures based on values in ICRP publications. Corrected values + found in a corrigendum are used rather than the values in the original + report. Available libraries include `ICRP Publication 74 ` and `ICRP Publication 116 `. @@ -63,45 +89,58 @@ def dose_coefficients(particle, geometry='AP', data_source='icrp116'): particle : {'neutron', 'photon', 'photon kerma', 'electron', 'positron'} Incident particle geometry : {'AP', 'PA', 'LLAT', 'RLAT', 'ROT', 'ISO'} - Irradiation geometry assumed. Refer to ICRP-116 (Section 3.2) for the - meaning of the options here. + Irradiation geometry assumed for effective dose coefficients. Refer to + ICRP-116 (Section 3.2) for the meaning of the options here. This + argument does not apply when ``dose_quantity`` is 'ambient'. data_source : {'icrp74', 'icrp116'} - The data source for the effective dose conversion coefficients. + The data source for the dose conversion coefficients. + dose_quantity : {'effective', 'ambient'} + Dose quantity to return. 'effective' returns effective dose + coefficients; 'ambient' returns ambient dose equivalent (H*(10)) + coefficients. Returns ------- energy : numpy.ndarray Energies at which dose conversion coefficients are given dose_coeffs : numpy.ndarray - Effective dose coefficients in [pSv cm^2] at provided energies. For - 'photon kerma', the coefficients are given in [Sv/Gy]. + Dose coefficients in [pSv cm^2] at provided energies. For 'photon + kerma', the coefficients are given in [Sv/Gy]. """ - cv.check_value('geometry', geometry, {'AP', 'PA', 'LLAT', 'RLAT', 'ROT', 'ISO'}) + cv.check_value('geometry', geometry, _FULL_GEOMETRIES) cv.check_value('data_source', data_source, {'icrp74', 'icrp116'}) + cv.check_value('dose_quantity', dose_quantity, {'effective', 'ambient'}) - if (data_source, particle) not in _FILES: - available_particles = sorted({p for (ds, p) in _FILES if ds == data_source}) + key = (data_source, dose_quantity, particle) + if key not in _TABLES: + available_particles = sorted( + p for ds, dq, p in _TABLES + if ds == data_source and dq == dose_quantity + ) msg = ( - f"'{particle}' has no dose data in data source {data_source}. " - f"Available particles for {data_source} are: {available_particles}" + f"'{particle}' has no {dose_quantity} dose data in data source " + f"{data_source}. Available particles for {data_source} " + f"with dose quantity {dose_quantity} are: {available_particles}" ) raise ValueError(msg) - elif (data_source, particle) not in _DOSE_TABLES: - _load_dose_icrp(data_source, particle) + elif key not in _DOSE_TABLES: + _load_dose_table(data_source, dose_quantity, particle) - # Get all data for selected particle - data = _DOSE_TABLES[data_source, particle] + data = _DOSE_TABLES[key] + columns = _TABLES[key][1] - # Determine index for selected geometry - if particle in ('neutron', 'photon', 'proton', 'photon kerma'): - columns = ('AP', 'PA', 'LLAT', 'RLAT', 'ROT', 'ISO') + if columns is None: + if geometry != 'AP': + raise ValueError( + "Irradiation geometry is not defined for ambient dose " + "equivalent coefficients. Use the default geometry='AP'." + ) + index = 0 else: - columns = ('AP', 'PA', 'ISO') - index = columns.index(geometry) + index = columns.index(geometry) - # Pull out energy and dose from table energy = data[:, 0].copy() dose_coeffs = data[:, index + 1].copy() return energy, dose_coeffs diff --git a/openmc/data/dose/icrp74/neutrons_H10.txt b/openmc/data/dose/icrp74/neutrons_H10.txt new file mode 100644 index 000000000..fe0036cbc --- /dev/null +++ b/openmc/data/dose/icrp74/neutrons_H10.txt @@ -0,0 +1,50 @@ +Neutrons: Ambient per fluence, in units of pSv cm², for monoenergetic particles incident. + +Energy (MeV) Dose + 1.00E-09 6.60 + 1.00E-08 9.00 + 2.53E-08 10.6 + 1.00E-07 12.9 + 2.00E-07 13.5 + 5.00E-07 13.6 + 1.00E-06 13.3 + 2.00E-06 12.9 + 5.00E-06 12.0 + 1.00E-05 11.3 + 2.00E-05 10.6 + 5.00E-05 9.90 + 1.00E-04 9.40 + 2.00E-04 8.90 + 5.00E-04 8.30 + 1.00E-03 7.90 + 2.00E-03 7.70 + 5.00E-03 8.00 + 1.00E-02 10.5 + 2.00E-02 16.6 + 3.00E-02 23.7 + 5.00E-02 41.1 + 7.00E-02 60.0 + 1.00E-01 88.0 + 1.50E-01 132 + 2.00E-01 170 + 3.00E-01 233 + 5.00E-01 322 + 7.00E-01 375 + 9.00E-01 400 + 1 416 + 1.2 425 + 2 420 + 3 412 + 4 408 + 5 405 + 6 400 + 7 405 + 8 409 + 9 420 + 10 440 + 12 480 + 14 520 + 15 540 + 16 555 + 18 570 + 20 600 \ No newline at end of file diff --git a/openmc/data/dose/icrp74/photons_H10.txt b/openmc/data/dose/icrp74/photons_H10.txt new file mode 100644 index 000000000..66031b2f0 --- /dev/null +++ b/openmc/data/dose/icrp74/photons_H10.txt @@ -0,0 +1,28 @@ +Photons: Ambient dose (H*10) per fluence, in units of pSv cm² + +Energy (MeV) Dose +0.010 0.061 +0.015 0.83 +0.020 1.05 +0.030 0.81 +0.040 0.64 +0.050 0.55 +0.060 0.51 +0.080 0.53 +0.100 0.61 +0.150 0.89 +0.200 1.20 +0.300 1.80 +0.400 2.38 +0.500 2.93 +0.600 3.44 +0.800 4.38 +1 5.20 +1.5 6.90 +2 8.60 +3 11.1 +4 13.4 +5 15.5 +6 17.6 +8 21.6 +10 25.6 \ No newline at end of file diff --git a/tests/unit_tests/test_data_dose.py b/tests/unit_tests/test_data_dose.py index 4f1880014..32be5eb89 100644 --- a/tests/unit_tests/test_data_dose.py +++ b/tests/unit_tests/test_data_dose.py @@ -34,6 +34,20 @@ def test_dose_coefficients(): assert energy[-1] == approx(20.0e6) assert dose[-1] == approx(338.0) + energy, dose = dose_coefficients( + 'neutron', data_source='icrp74', dose_quantity='ambient') + assert energy[0] == approx(1e-3) + assert dose[0] == approx(6.60) + assert energy[-1] == approx(20.0e6) + assert dose[-1] == approx(600) + + energy, dose = dose_coefficients( + 'photon', data_source='icrp74', dose_quantity='ambient') + assert energy[0] == approx(0.01e6) + assert dose[0] == approx(0.061) + assert energy[-1] == approx(10e6) + assert dose[-1] == approx(25.6) + # Invalid particle/geometry should raise an exception with raises(ValueError): dose_coefficients('slime', 'LAT') @@ -41,6 +55,14 @@ def test_dose_coefficients(): dose_coefficients('neutron', 'ZZ') with raises(ValueError): dose_coefficients('neutron', data_source='icrp7000') + with raises(ValueError): + dose_coefficients('neutron', dose_quantity='banana') + with raises(ValueError): + dose_coefficients( + 'neutron', data_source='icrp116', dose_quantity='ambient') + with raises(ValueError): + dose_coefficients( + 'neutron', 'ISO', data_source='icrp74', dose_quantity='ambient') with raises(ValueError) as excinfo: dose_coefficients("photons", data_source="icrp116") expected_particles = [ @@ -57,7 +79,8 @@ def test_dose_coefficients(): "proton", ] expected_msg = ( - "'photons' has no dose data in data source icrp116. " - f"Available particles for icrp116 are: {expected_particles}" + "'photons' has no effective dose data in data source icrp116. " + "Available particles for icrp116 with dose quantity effective are: " + f"{expected_particles}" ) assert str(excinfo.value) == expected_msg From 66359e5dd8382b81c508458fa64922100627fa89 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 3 Jul 2026 15:52:19 -0500 Subject: [PATCH 350/373] Fix surface tally crash on lattice crossings (#3993) Co-authored-by: GuySten --- src/particle.cpp | 3 +- tests/unit_tests/test_surface_flux.py | 44 +++++++++++++++++++++++++++ 2 files changed, 46 insertions(+), 1 deletion(-) diff --git a/src/particle.cpp b/src/particle.cpp index 779ae18da..65ff2ad61 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -338,13 +338,14 @@ void Particle::event_cross_surface() boundary().lattice_translation()[2] != 0) { // Particle crosses lattice boundary + int i_lattice = coord(boundary().coord_level() - 1).lattice(); bool verbose = settings::verbosity >= 10 || trace(); cross_lattice(*this, boundary(), verbose); event() = TallyEvent::LATTICE; // Score cell to cell partial currents if (!model::active_surface_tallies.empty()) { - auto& lat {*model::lattices[lowest_coord().lattice()]}; + auto& lat {*model::lattices[i_lattice]}; bool is_valid; Direction normal = lat.get_normal(boundary().lattice_translation(), is_valid); diff --git a/tests/unit_tests/test_surface_flux.py b/tests/unit_tests/test_surface_flux.py index 4e067ffe2..e4419252e 100644 --- a/tests/unit_tests/test_surface_flux.py +++ b/tests/unit_tests/test_surface_flux.py @@ -98,6 +98,50 @@ def test_surface_filter_flux_angled(two_cell_model, run_in_tmpdir): assert flux_mean == pytest.approx(1.0 / mu) +def test_surface_tally_during_lattice_crossing(run_in_tmpdir): + openmc.reset_auto_ids() + model = openmc.Model() + + xmin = openmc.XPlane(-1.0, boundary_type="vacuum") + xmax = openmc.XPlane(1.0, boundary_type="vacuum") + ymin = openmc.YPlane(-1.0, boundary_type="vacuum") + ymax = openmc.YPlane(1.0, boundary_type="vacuum") + zmin = openmc.ZPlane(-1.0, boundary_type="vacuum") + zmax = openmc.ZPlane(1.0, boundary_type="vacuum") + + inner_cell = openmc.Cell() + inner_univ = openmc.Universe(cells=[inner_cell]) + + tile_cell = openmc.Cell(fill=inner_univ) + tile_univ = openmc.Universe(cells=[tile_cell]) + + lattice = openmc.RectLattice() + lattice.lower_left = (-1.0, -1.0) + lattice.pitch = (1.0, 2.0) + lattice.universes = [[tile_univ, tile_univ]] + + root_cell = openmc.Cell( + fill=lattice, region=+xmin & -xmax & +ymin & -ymax & +zmin & -zmax) + model.geometry = openmc.Geometry([root_cell]) + + src = openmc.IndependentSource() + src.space = openmc.stats.Point((-0.5, 0.0, 0.0)) + src.angle = openmc.stats.Monodirectional((1.0, 0.0, 0.0)) + + model.settings.run_mode = 'fixed source' + model.settings.batches = 1 + model.settings.particles = 5 + model.settings.source = src + + current_tally = openmc.Tally() + current_tally.filters = [openmc.SurfaceFilter(xmax)] + current_tally.scores = ['current'] + model.tallies = [current_tally] + + model.run(apply_tally_results=True) + assert current_tally.mean.flat[0] == pytest.approx(1.0) + + def test_cellfrom_filter_flux_directional(two_cell_model, run_in_tmpdir): """SurfaceFilter + CellFromFilter + flux scores only the correct direction.""" model, xmid, cell1, cell2 = two_cell_model From e3bc615172ffa5ad825d4221c2f22edbe231fbba Mon Sep 17 00:00:00 2001 From: Matteo Zammataro <103496190+MatteoZammataro@users.noreply.github.com> Date: Fri, 3 Jul 2026 23:39:17 +0200 Subject: [PATCH 351/373] Fix numerical cancellation in RectLattice::distance for large pitch values (#3853) Co-authored-by: matteo.zammataro Co-authored-by: Paul Romano --- include/openmc/math_functions.h | 12 +++ src/lattice.cpp | 33 ++++++--- src/math_functions.cpp | 8 ++ tests/cpp_unit_tests/test_math.cpp | 21 ++++++ .../lattice_large_pitch/__init__.py | 0 .../lattice_large_pitch/inputs_true.dat | 51 +++++++++++++ .../lattice_large_pitch/results_true.dat | 73 +++++++++++++++++++ .../lattice_large_pitch/test.py | 70 ++++++++++++++++++ 8 files changed, 256 insertions(+), 12 deletions(-) create mode 100644 tests/regression_tests/lattice_large_pitch/__init__.py create mode 100644 tests/regression_tests/lattice_large_pitch/inputs_true.dat create mode 100644 tests/regression_tests/lattice_large_pitch/results_true.dat create mode 100644 tests/regression_tests/lattice_large_pitch/test.py diff --git a/include/openmc/math_functions.h b/include/openmc/math_functions.h index dcc0e21fe..f322ad28a 100644 --- a/include/openmc/math_functions.h +++ b/include/openmc/math_functions.h @@ -233,5 +233,17 @@ void get_energy_index( double standard_normal_cdf(double z); +//============================================================================== +//! Return true if two floating-point values are approximately equal within a +//! combined relative and absolute tolerance. +//! +//! \param a first floating point value +//! \param b second floating point value +//! \param rel_tol relative tolerance +//! \param abs_tol absolute tolerance +//! \return true if a and b are approximately equal, false otherwise +//============================================================================== +bool isclose(double a, double b, double rel_tol, double abs_tol); + } // namespace openmc #endif // OPENMC_MATH_FUNCTIONS_H diff --git a/src/lattice.cpp b/src/lattice.cpp index e799a340e..9e56c58e8 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -10,6 +10,7 @@ #include "openmc/geometry.h" #include "openmc/geometry_aux.h" #include "openmc/hdf5_interface.h" +#include "openmc/math_functions.h" #include "openmc/string_utils.h" #include "openmc/vector.h" #include "openmc/xml_interface.h" @@ -260,25 +261,33 @@ std::pair> RectLattice::distance( // Determine the oncoming edge. double x0 {copysign(0.5 * pitch_[0], u.x)}; double y0 {copysign(0.5 * pitch_[1], u.y)}; - double z0; - double d = std::min( - u.x != 0.0 ? (x0 - x) / u.x : INFTY, u.y != 0.0 ? (y0 - y) / u.y : INFTY); + // Evaluate the distance to each oncoming edge independently. Comparing these + // distances directly (rather than reconstructing the crossing position) + // avoids the floating-point cancellation that occurs for large pitches. + double dx = u.x != 0.0 ? (x0 - x) / u.x : INFTY; + double dy = u.y != 0.0 ? (y0 - y) / u.y : INFTY; + double dz = INFTY; if (is_3d_) { - z0 = copysign(0.5 * pitch_[2], u.z); - d = std::min(d, u.z != 0.0 ? (z0 - z) / u.z : INFTY); + double z0 {copysign(0.5 * pitch_[2], u.z)}; + dz = u.z != 0.0 ? (z0 - z) / u.z : INFTY; } - // Determine which lattice boundaries are being crossed + // The distance to the nearest lattice boundary is the smallest axial + // distance. + double d = std::min({dx, dy, dz}); + + // Determine which lattice boundaries are being crossed. The axis attaining + // the minimum is exactly equal to d, so at least one translation is always + // set for a finite crossing; a near-equal second axis indicates a corner + // crossing. array lattice_trans = {0, 0, 0}; - if (u.x != 0.0 && std::abs(x + u.x * d - x0) < FP_PRECISION) + if (isclose(d, dx, FP_COINCIDENT, FP_PRECISION)) lattice_trans[0] = copysign(1, u.x); - if (u.y != 0.0 && std::abs(y + u.y * d - y0) < FP_PRECISION) + if (isclose(d, dy, FP_COINCIDENT, FP_PRECISION)) lattice_trans[1] = copysign(1, u.y); - if (is_3d_) { - if (u.z != 0.0 && std::abs(z + u.z * d - z0) < FP_PRECISION) - lattice_trans[2] = copysign(1, u.z); - } + if (is_3d_ && isclose(d, dz, FP_COINCIDENT, FP_PRECISION)) + lattice_trans[2] = copysign(1, u.z); return {d, lattice_trans}; } diff --git a/src/math_functions.cpp b/src/math_functions.cpp index 81f08fa04..3befa8bc2 100644 --- a/src/math_functions.cpp +++ b/src/math_functions.cpp @@ -959,4 +959,12 @@ void get_energy_index( } } +// Return true if two floating-point values are approximately equal within a +// combined relative and absolute tolerance. +bool isclose(double a, double b, double rel_tol, double abs_tol) +{ + return std::abs(a - b) <= + std::max(rel_tol * std::max(std::abs(a), std::abs(b)), abs_tol); +} + } // namespace openmc diff --git a/tests/cpp_unit_tests/test_math.cpp b/tests/cpp_unit_tests/test_math.cpp index 1ad7c4b70..983322e4b 100644 --- a/tests/cpp_unit_tests/test_math.cpp +++ b/tests/cpp_unit_tests/test_math.cpp @@ -355,3 +355,24 @@ TEST_CASE("Test broaden_wmp_polynomials") REQUIRE_THAT(ref_val, Catch::Matchers::Approx(test_val)); } } + +TEST_CASE("Test isclose") +{ + using openmc::isclose; + + // Identical values are always close, regardless of tolerances. + REQUIRE(isclose(1.0, 1.0, 0.0, 0.0)); + REQUIRE(isclose(0.0, 0.0, 0.0, 0.0)); + + // Absolute tolerance governs comparisons near zero. + REQUIRE(isclose(0.0, 1e-15, 0.0, 1e-14)); + REQUIRE_FALSE(isclose(0.0, 1e-13, 0.0, 1e-14)); + + // Relative tolerance scales with the magnitude of the operands. + REQUIRE(isclose(1.0e12, 1.0e12 + 1.0, 1e-12, 0.0)); + REQUIRE_FALSE(isclose(1.0e12, 1.0e12 + 10.0, 1e-12, 0.0)); + + // The looser of the two tolerances wins. + REQUIRE(isclose(1.0, 1.0 + 1e-13, 0.0, 1e-12)); + REQUIRE(isclose(1.0e6, 1.0e6 + 1e-4, 1e-9, 0.0)); +} diff --git a/tests/regression_tests/lattice_large_pitch/__init__.py b/tests/regression_tests/lattice_large_pitch/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/regression_tests/lattice_large_pitch/inputs_true.dat b/tests/regression_tests/lattice_large_pitch/inputs_true.dat new file mode 100644 index 000000000..4dd4f0bd7 --- /dev/null +++ b/tests/regression_tests/lattice_large_pitch/inputs_true.dat @@ -0,0 +1,51 @@ + + + + + + + + + + + + + + + + + + 100.0 100.0 + 2 + 3 3 + -150.0 -150.0 + +1 2 1 +2 1 2 +1 2 1 + + + + + + + + fixed source + 1000 + 10 + + + + 6 6 + -150.0 -150.0 + 150.0 150.0 + + + 1 + + + 1 + flux + + + diff --git a/tests/regression_tests/lattice_large_pitch/results_true.dat b/tests/regression_tests/lattice_large_pitch/results_true.dat new file mode 100644 index 000000000..58c4e306d --- /dev/null +++ b/tests/regression_tests/lattice_large_pitch/results_true.dat @@ -0,0 +1,73 @@ +tally 1: +1.749265E+01 +3.275925E+01 +4.159430E+01 +1.799568E+02 +7.027454E+01 +4.967568E+02 +6.789716E+01 +4.652258E+02 +4.272935E+01 +1.861129E+02 +2.073342E+01 +4.374279E+01 +4.028297E+01 +1.641642E+02 +6.734263E+01 +4.627171E+02 +1.037657E+02 +1.078682E+03 +1.108394E+02 +1.240927E+03 +7.236770E+01 +5.302034E+02 +4.356361E+01 +1.921990E+02 +6.731536E+01 +4.615977E+02 +9.850684E+01 +9.810272E+02 +5.164863E+02 +2.670336E+04 +5.097770E+02 +2.604770E+04 +1.064847E+02 +1.137536E+03 +7.052986E+01 +5.003220E+02 +7.065046E+01 +5.036723E+02 +1.044890E+02 +1.103250E+03 +5.121544E+02 +2.632389E+04 +5.065331E+02 +2.570752E+04 +1.044794E+02 +1.101249E+03 +6.569142E+01 +4.361120E+02 +4.739812E+01 +2.313289E+02 +7.402284E+01 +5.591689E+02 +1.066905E+02 +1.149521E+03 +1.038665E+02 +1.086813E+03 +7.160008E+01 +5.217744E+02 +4.219705E+01 +1.816100E+02 +2.089838E+01 +4.464899E+01 +4.154271E+01 +1.745866E+02 +7.081253E+01 +5.049997E+02 +6.673273E+01 +4.509038E+02 +4.184624E+01 +1.771546E+02 +1.853898E+01 +3.538608E+01 diff --git a/tests/regression_tests/lattice_large_pitch/test.py b/tests/regression_tests/lattice_large_pitch/test.py new file mode 100644 index 000000000..0f409badd --- /dev/null +++ b/tests/regression_tests/lattice_large_pitch/test.py @@ -0,0 +1,70 @@ +"""Regression test for rectangular lattices with large pitch values. + +Large pitches used to trigger a segmentation fault in ``RectLattice::distance`` +because the boundary-crossing check compared a reconstructed crossing position +against an absolute tolerance that did not scale with the geometry (see #3852). +This test transports particles across a lattice with a large pitch to ensure the +crossing logic remains robust. + +""" + +import openmc +import pytest + +from tests.testing_harness import PyAPITestHarness + + +@pytest.fixture +def model(): + model = openmc.Model() + + # Large pitch that previously caused floating-point cancellation + pitch = 100.0 + n = 3 + + air = openmc.Material() + air.set_density('g/cm3', 0.001) + air.add_nuclide('N14', 1.0) + metal = openmc.Material() + metal.set_density('g/cm3', 7.0) + metal.add_nuclide('Fe56', 1.0) + + metal_cell = openmc.Cell(fill=metal) + metal_uni = openmc.Universe(cells=[metal_cell]) + air_cell = openmc.Cell(fill=air) + air_uni = openmc.Universe(cells=[air_cell]) + + lattice = openmc.RectLattice() + lattice.lower_left = (-pitch*n/2, -pitch*n/2) + lattice.pitch = (pitch, pitch) + lattice.outer = air_uni + lattice.universes = [ + [metal_uni, air_uni, metal_uni], + [air_uni, metal_uni, air_uni], + [metal_uni, air_uni, metal_uni], + ] + + box = openmc.model.RectangularPrism(pitch*n, pitch*n, boundary_type='vacuum') + root_cell = openmc.Cell(region=-box, fill=lattice) + model.geometry = openmc.Geometry([root_cell]) + + model.settings.run_mode = 'fixed source' + model.settings.batches = 10 + model.settings.particles = 1000 + + mesh = openmc.RegularMesh() + mesh.dimension = (6, 6) + mesh.lower_left = (-pitch*n/2, -pitch*n/2) + mesh.upper_right = (pitch*n/2, pitch*n/2) + mesh_filter = openmc.MeshFilter(mesh) + tally = openmc.Tally(tally_id=1) + tally.filters = [mesh_filter] + tally.scores = ['flux'] + model.tallies = [tally] + + return model + + +def test_lattice_large_pitch(model): + harness = PyAPITestHarness('statepoint.10.h5', model) + harness.main() From 3fcb9692be2dd920e773c04bfab8151b5f773549 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Sat, 4 Jul 2026 22:20:03 -0500 Subject: [PATCH 352/373] Make sure output is treated consistently in R2SManager (#3994) --- openmc/deplete/microxs.py | 3 ++- openmc/deplete/r2s.py | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/openmc/deplete/microxs.py b/openmc/deplete/microxs.py index 42bb958ca..7049f7d31 100644 --- a/openmc/deplete/microxs.py +++ b/openmc/deplete/microxs.py @@ -233,7 +233,8 @@ def get_microxs_and_flux( model.export_to_model_xml() comm.barrier() # Reinitialize with tallies - openmc.lib.init(intracomm=comm) + output = run_kwargs.get('output', True) if run_kwargs else True + openmc.lib.init(intracomm=comm, output=output) with TemporaryDirectory() as temp_dir: # Indicate to run in temporary directory unless being executed through diff --git a/openmc/deplete/r2s.py b/openmc/deplete/r2s.py index 6dbb3adb2..d41e230ee 100644 --- a/openmc/deplete/r2s.py +++ b/openmc/deplete/r2s.py @@ -347,7 +347,7 @@ class R2SManager: # Run neutron transport and get fluxes and micros. Run via openmc.lib to # maintain a consistent parallelism strategy with the activation step. - with TemporarySession(): + with TemporarySession(output=False): self.results['fluxes'], self.results['micros'] = get_microxs_and_flux( self.neutron_model, domains, **micro_kwargs) From 0c6b3fb83570a03d8217fd723ad8071c7704735c Mon Sep 17 00:00:00 2001 From: viktormai <127278660+viktormai@users.noreply.github.com> Date: Mon, 6 Jul 2026 12:47:22 -0500 Subject: [PATCH 353/373] Overlap detection for plotter (#3969) Co-authored-by: Paul Romano --- include/openmc/geometry.h | 38 +++++++- include/openmc/plot.h | 14 +-- openmc/lib/plot.py | 28 ++++++ src/geometry.cpp | 37 ++++++-- src/plot.cpp | 40 +++++++-- .../test_slice_data_overlap_info.py | 87 +++++++++++++++++++ 6 files changed, 225 insertions(+), 19 deletions(-) create mode 100644 tests/unit_tests/test_slice_data_overlap_info.py diff --git a/include/openmc/geometry.h b/include/openmc/geometry.h index 107cc7d1f..43cf9bb58 100644 --- a/include/openmc/geometry.h +++ b/include/openmc/geometry.h @@ -3,9 +3,12 @@ #include #include +#include +#include #include "openmc/array.h" #include "openmc/constants.h" +#include "openmc/random_ray/source_region.h" // For hash_combine #include "openmc/vector.h" namespace openmc { @@ -13,6 +16,34 @@ namespace openmc { class BoundaryInfo; class GeometryState; +//============================================================================== +//! OverlapKey to store cell and universe data of a single overlap, along with +//! a functor for hashing an OverlapKey into an unordered_map. +//============================================================================== + +struct OverlapKey { + int universe_id; + int cell1_id; + int cell2_id; + + bool operator==(const OverlapKey& other) const + { + return universe_id == other.universe_id && cell1_id == other.cell1_id && + cell2_id == other.cell2_id; + } +}; + +struct OverlapKeyHash { + std::size_t operator()(const OverlapKey& k) const + { + size_t seed = 0; + hash_combine(seed, k.universe_id); + hash_combine(seed, k.cell1_id); + hash_combine(seed, k.cell2_id); + return seed; + } +}; + //============================================================================== // Global variables //============================================================================== @@ -24,6 +55,10 @@ extern "C" int n_coord_levels; //!< Number of CSG coordinate levels extern vector overlap_check_count; +// Overlap data structures get cleared every slice_data run +extern vector overlap_keys; +extern std::unordered_map overlap_key_index; + } // namespace model //============================================================================== @@ -38,8 +73,7 @@ inline bool coincident(double d1, double d2) //============================================================================== //! Check for overlapping cells at a particle's position. //============================================================================== - -bool check_cell_overlap(GeometryState& p, bool error = true); +int check_cell_overlap(GeometryState& p, bool error = true); //============================================================================== //! Get the cell instance for a particle at the specified universe level diff --git a/include/openmc/plot.h b/include/openmc/plot.h index f97d31384..ba8ac84a1 100644 --- a/include/openmc/plot.h +++ b/include/openmc/plot.h @@ -5,6 +5,7 @@ #include #include #include +#include #include "openmc/tensor.h" #include "pugixml.hpp" @@ -155,7 +156,7 @@ struct IdData { // Methods void set_value(size_t y, size_t x, const Particle& p, int level, Filter* filter = nullptr, FilterMatch* match = nullptr); - void set_overlap(size_t y, size_t x); + void set_overlap(size_t y, size_t x, int overlap_idx); // Members tensor::Tensor data_; //!< 2D array of cell & material ids @@ -168,7 +169,7 @@ struct PropertyData { // Methods void set_value(size_t y, size_t x, const Particle& p, int level, Filter* filter = nullptr, FilterMatch* match = nullptr); - void set_overlap(size_t y, size_t x); + void set_overlap(size_t y, size_t x, int overlap_idx); // Members tensor::Tensor data_; //!< 2D array of temperature & density data @@ -181,7 +182,7 @@ struct RasterData { // Methods void set_value(size_t y, size_t x, const Particle& p, int level, Filter* filter = nullptr, FilterMatch* match = nullptr); - void set_overlap(size_t y, size_t x); + void set_overlap(size_t y, size_t x, int overlap_idx); // Members tensor::Tensor @@ -278,8 +279,11 @@ T SlicePlotBase::get_map(int32_t filter_index) const if (found_cell) { data.set_value(y, x, p, j, filter, &match); } - if (show_overlaps_ && check_cell_overlap(p, false)) { - data.set_overlap(y, x); + if (show_overlaps_) { + int overlap_idx = check_cell_overlap(p, false); + if (overlap_idx >= 0) { + data.set_overlap(y, x, overlap_idx); + } } } // inner for } diff --git a/openmc/lib/plot.py b/openmc/lib/plot.py index 44d6ac273..0f2e6c19a 100644 --- a/openmc/lib/plot.py +++ b/openmc/lib/plot.py @@ -255,6 +255,34 @@ def property_map(plot): return prop_data +_dll.openmc_slice_data_overlap_count.argtypes = [POINTER(c_size_t)] +_dll.openmc_slice_data_overlap_count.restype = c_int +_dll.openmc_slice_data_overlap_count.errcheck = _error_handler + +_dll.openmc_slice_data_overlap_info.argtypes = [c_size_t, POINTER(c_int32)] +_dll.openmc_slice_data_overlap_info.restype = c_int +_dll.openmc_slice_data_overlap_info.errcheck = _error_handler + + +# Python wrappings for overlap functions +def slice_data_overlap_count(): + count = c_size_t() + _dll.openmc_slice_data_overlap_count(count) + return count.value + + +def slice_data_overlap_info(): + n = slice_data_overlap_count() + overlap_info = np.empty(n * 3, dtype=np.int32) + + if n > 0: + _dll.openmc_slice_data_overlap_info( + n, + overlap_info.ctypes.data_as(POINTER(c_int32)), + ) + return overlap_info, n + + _dll.openmc_get_plot_index.argtypes = [c_int32, POINTER(c_int32)] _dll.openmc_get_plot_index.restype = c_int _dll.openmc_get_plot_index.errcheck = _error_handler diff --git a/src/geometry.cpp b/src/geometry.cpp index ddb61385f..bf654f4f9 100644 --- a/src/geometry.cpp +++ b/src/geometry.cpp @@ -26,16 +26,22 @@ int n_coord_levels; vector overlap_check_count; +vector overlap_keys; +std::unordered_map overlap_key_index; + } // namespace model //============================================================================== // Non-member functions //============================================================================== -bool check_cell_overlap(GeometryState& p, bool error) +int check_cell_overlap(GeometryState& p, bool error) { int n_coord = p.n_coord(); + // If no overlap found, return a nonphysical index + int overlap_index = -1; + // Loop through each coordinate level for (int j = 0; j < n_coord; j++) { Universe& univ = *model::universes[p.coord(j).universe()]; @@ -44,21 +50,40 @@ bool check_cell_overlap(GeometryState& p, bool error) for (auto index_cell : univ.cells_) { Cell& c = *model::cells[index_cell]; if (c.contains(p.coord(j).r(), p.coord(j).u(), p.surface())) { +#pragma omp atomic + ++model::overlap_check_count[index_cell]; if (index_cell != p.coord(j).cell()) { if (error) { fatal_error( fmt::format("Overlapping cells detected: {}, {} on universe {}", c.id_, model::cells[p.coord(j).cell()]->id_, univ.id_)); } - return true; + + // With no fatal error (plotter is calling), now adds overlaps and + // ensures order does not matter when making overlap key + int cell_a = model::cells[index_cell]->id_; + int cell_b = model::cells[p.coord(j).cell()]->id_; + int a = std::min(cell_a, cell_b); + int b = std::max(cell_a, cell_b); + OverlapKey key {univ.id_, a, b}; +#pragma omp critical(overlap_key_update) + { + auto it = model::overlap_key_index.find(key); + if (it != model::overlap_key_index.end()) { + overlap_index = it->second; // already exists, reuse index + } else { + int idx = int(model::overlap_keys.size()); + model::overlap_keys.push_back(key); + model::overlap_key_index[key] = idx; + overlap_index = idx; + } + } + break; } -#pragma omp atomic - ++model::overlap_check_count[index_cell]; } } } - - return false; + return overlap_index; } //============================================================================== diff --git a/src/plot.cpp b/src/plot.cpp index b9a1136af..d26589a79 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -73,7 +73,7 @@ void IdData::set_value(size_t y, size_t x, const Particle& p, int level, } } -void IdData::set_overlap(size_t y, size_t x) +void IdData::set_overlap(size_t y, size_t x, int /*overlap_idx*/) { for (size_t k = 0; k < data_.shape(2); ++k) data_(y, x, k) = OVERLAP; @@ -94,7 +94,7 @@ void PropertyData::set_value(size_t y, size_t x, const Particle& p, int level, } } -void PropertyData::set_overlap(size_t y, size_t x) +void PropertyData::set_overlap(size_t y, size_t x, int /*overlap_idx*/) { data_(y, x) = OVERLAP; } @@ -154,12 +154,12 @@ void RasterData::set_value(size_t y, size_t x, const Particle& p, int level, } } -void RasterData::set_overlap(size_t y, size_t x) +void RasterData::set_overlap(size_t y, size_t x, int overlap_idx) { // Set cell, instance, and material to OVERLAP, but preserve filter bin id_data_(y, x, 0) = OVERLAP; id_data_(y, x, 1) = OVERLAP; - id_data_(y, x, 2) = OVERLAP; + id_data_(y, x, 2) = OVERLAP - overlap_idx - 1; // Note: id_data_(y, x, 3) is NOT overwritten - preserves filter bin for tally // plotting @@ -1991,10 +1991,12 @@ extern "C" int openmc_slice_data(const double origin[3], const double u_span[3], plot_params.show_overlaps_ = color_overlaps; plot_params.slice_level_ = level; + // Clear overlap data structures on new slice call + model::overlap_keys.clear(); + model::overlap_key_index.clear(); + // Use get_map to generate data auto data = plot_params.get_map(filter_index); - - // Copy geometry data std::copy(data.id_data_.begin(), data.id_data_.end(), geom_data); // Copy property data if requested @@ -2010,6 +2012,32 @@ extern "C" int openmc_slice_data(const double origin[3], const double u_span[3], return 0; } +// Gets the number of overlaps that we need data for +extern "C" int openmc_slice_data_overlap_count(size_t* count) +{ + if (!count) { + set_errmsg("Null pointer passed for overlap count."); + return OPENMC_E_INVALID_ARGUMENT; + } + *count = model::overlap_keys.size(); + + return 0; +} + +// Plotter pre-allocates array size based on what is returned with +// overlap_count; populates an array of size 3*count +extern "C" int openmc_slice_data_overlap_info( + size_t count, int32_t* overlap_info) +{ + for (size_t i = 0; i < count; ++i) { + overlap_info[i * 3] = model::overlap_keys[i].universe_id; + overlap_info[i * 3 + 1] = model::overlap_keys[i].cell1_id; + overlap_info[i * 3 + 2] = model::overlap_keys[i].cell2_id; + } + + return 0; +} + extern "C" int openmc_get_plot_index(int32_t id, int32_t* index) { auto it = model::plot_map.find(id); diff --git a/tests/unit_tests/test_slice_data_overlap_info.py b/tests/unit_tests/test_slice_data_overlap_info.py new file mode 100644 index 000000000..c8e415002 --- /dev/null +++ b/tests/unit_tests/test_slice_data_overlap_info.py @@ -0,0 +1,87 @@ +import pytest +import numpy as np +import openmc +import openmc.lib + +# Sentinel value matching _OVERLAP in plotmodel.py and OVERLAP in plot.cpp +_OVERLAP = -3 + + +@pytest.fixture(scope='module') +def overlap_model(): + openmc.reset_auto_ids() + + # Three cylinders: cyl1 and cyl2 overlap near x=0, cyl2 and cyl3 overlap + # near x=4. This gives us two spatially distinct overlap regions in one model. + mat1 = openmc.Material(components={'H1': 1.0}) + mat2 = openmc.Material(components={'H1': 1.0}) + mat3 = openmc.Material(components={'H1': 1.0}) + + # cyl1 and cyl2 overlap on the left, cyl2 and cyl3 overlap on the right + cyl1 = openmc.ZCylinder(x0=-2.0, r=2.5) + cyl2 = openmc.ZCylinder(x0=0.0, r=2.5) + cyl3 = openmc.ZCylinder(x0=2.0, r=2.5) + boundary = openmc.Sphere(r=20.0, boundary_type='vacuum') + cell1 = openmc.Cell(region=-cyl1, fill=mat1) + cell2 = openmc.Cell(region=-cyl2, fill=mat2) + cell3 = openmc.Cell(region=-cyl3, fill=mat3) + cell_outside = openmc.Cell(region=+cyl1 & +cyl2 & +cyl3 & -boundary) + geometry = openmc.Geometry([cell1, cell2, cell3, cell_outside]) + + settings = openmc.Settings() + settings.run_mode = 'fixed source' + settings.particles = 100 + settings.batches = 1 + model = openmc.Model(geometry=geometry, settings=settings) + + with openmc.lib.TemporarySession(model, args=['-s', '1']): + yield + + +def run_slice(origin=(0.0, 0.0, 0.0), width=(10.0, 6.0), show_overlaps=True): + # Helper that runs a slice over a region covering both overlap zones + geom_data, _ = openmc.lib.slice_data( + origin=origin, + width=width, + basis='xy', + pixels=(100, 60), + show_overlaps=show_overlaps, + include_properties=False, + ) + return geom_data + + +def test_overlaps_enabled(overlap_model): + # Run a single slice with overlap detection enabled and check all + # expected properties in one pass. + geom_data = run_slice() + overlap_info, n = openmc.lib.slice_data_overlap_info() + mat_ids = geom_data[:, :, 2] + + # mat_ids should contain values more negative than _OVERLAP; RasterData + # encodes each unique overlap as OVERLAP - overlap_idx - 1 into slot 2. + assert np.any(mat_ids < _OVERLAP) + + # overlap_keys should have 2 entries for the two distinct overlapping + # cylinder pairs in this model. + assert n == 2, f"Expected exactly 2 overlap entries, got {n}" + + # Each entry is a (universe_id, cell1_id, cell2_id) triple; verify values. + for i in range(n): + universe_id = int(overlap_info[i * 3]) + cell1_id = int(overlap_info[i * 3 + 1]) + cell2_id = int(overlap_info[i * 3 + 2]) + assert universe_id == 1 + assert cell1_id in {1, 2, 3} + assert cell2_id in {1, 2, 3} + assert cell1_id != cell2_id + + +def test_overlaps_disabled(overlap_model): + # With show_overlaps=False, set_overlap is never called and overlap_keys + # is never written to, so the image and map should both be clean. + geom_data = run_slice(show_overlaps=False) + _, n = openmc.lib.slice_data_overlap_info() + + assert not np.any(geom_data[:, :, 2] < _OVERLAP) + assert n == 0 From 8684506269d29f129a28702a519467af8524ecb4 Mon Sep 17 00:00:00 2001 From: Andrew Davis Date: Tue, 7 Jul 2026 15:58:19 +0100 Subject: [PATCH 354/373] This fixes compile isuees found with GCC 16.1.1 and FMT version (#4000) Co-authored-by: Paul Romano --- include/openmc/error.h | 4 ++-- src/distribution_spatial.cpp | 8 +++++--- src/weight_windows.cpp | 3 ++- 3 files changed, 9 insertions(+), 6 deletions(-) diff --git a/include/openmc/error.h b/include/openmc/error.h index d73795aee..1f6e15f49 100644 --- a/include/openmc/error.h +++ b/include/openmc/error.h @@ -64,14 +64,14 @@ void write_message( int level, const std::string& message, const Params&... fmt_args) { if (settings::verbosity >= level) { - write_message(fmt::format(message, fmt_args...)); + write_message(fmt::format(fmt::runtime(message), fmt_args...)); } } template void write_message(const std::string& message, const Params&... fmt_args) { - write_message(fmt::format(message, fmt_args...)); + write_message(fmt::format(fmt::runtime(message), fmt_args...)); } #ifdef OPENMC_MPI diff --git a/src/distribution_spatial.cpp b/src/distribution_spatial.cpp index ba8658f10..5a3452422 100644 --- a/src/distribution_spatial.cpp +++ b/src/distribution_spatial.cpp @@ -262,9 +262,11 @@ std::pair SphericalIndependent::sample(uint64_t* seed) const MeshSpatial::MeshSpatial(pugi::xml_node node) { - if (get_node_value(node, "type", true, true) != "mesh") { - fatal_error(fmt::format( - "Incorrect spatial type '{}' for a MeshSpatial distribution")); + auto spatial_type = get_node_value(node, "type", true, true); + if (spatial_type != "mesh") { + fatal_error( + fmt::format("Incorrect spatial type '{}' for a MeshSpatial distribution", + spatial_type)); } // No in-tet distributions implemented, could include distributions for the diff --git a/src/weight_windows.cpp b/src/weight_windows.cpp index 39e46026c..0d268ce17 100644 --- a/src/weight_windows.cpp +++ b/src/weight_windows.cpp @@ -837,7 +837,8 @@ WeightWindowsGenerator::WeightWindowsGenerator(pugi::xml_node node) ratio_)); if (ratio_ <= 1.0) fatal_error(fmt::format("Invalid weight window ratio '{}' (<= 1.0) " - "specified for weight window generation")); + "specified for weight window generation", + ratio_)); // create a matching weight windows object auto wws = WeightWindows::create(); From 8b15ee3915dc59ff51742d0307181d2303512a6a Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Wed, 8 Jul 2026 11:25:21 -0500 Subject: [PATCH 355/373] Add Jon Shimwell to technical committee (#4001) --- docs/source/devguide/contributing.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/source/devguide/contributing.rst b/docs/source/devguide/contributing.rst index cda031389..464bff2aa 100644 --- a/docs/source/devguide/contributing.rst +++ b/docs/source/devguide/contributing.rst @@ -112,6 +112,7 @@ The TC consists of the following individuals: - `Patrick Shriwise `_ - `Adam Nelson `_ - `Benoit Forget `_ +- `Jonathan Shimwell `_ The Project Lead is Paul Romano. From 3cdb67e50d0724f672f1a4227dc2a5ab5a71e062 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 9 Jul 2026 04:47:55 -0500 Subject: [PATCH 356/373] Store slice overlap indices in cell ID field (#4002) --- openmc/lib/plot.py | 26 ++++++++++++++++--- src/plot.cpp | 10 +++---- .../test_slice_data_overlap_info.py | 18 +++++++------ 3 files changed, 37 insertions(+), 17 deletions(-) diff --git a/openmc/lib/plot.py b/openmc/lib/plot.py index 0f2e6c19a..471ae688b 100644 --- a/openmc/lib/plot.py +++ b/openmc/lib/plot.py @@ -265,22 +265,40 @@ _dll.openmc_slice_data_overlap_info.errcheck = _error_handler # Python wrappings for overlap functions -def slice_data_overlap_count(): +def slice_data_overlap_count() -> int: + """Return the number of unique overlaps from the last slice plot. + + Returns + ------- + int + Number of unique overlapping cell pairs detected by the most recent + :func:`slice_data` call with overlap checking enabled. + """ count = c_size_t() _dll.openmc_slice_data_overlap_count(count) return count.value -def slice_data_overlap_info(): +def slice_data_overlap_info() -> np.ndarray: + """Return identifying information for overlaps from the last slice plot. + + Returns + ------- + numpy.ndarray + Array of shape ``(n, 3)`` with int32 dtype, where ``n`` is the number + of unique overlaps detected by the most recent :func:`slice_data` call + with overlap checking enabled. Each row contains ``[universe_id, + cell1_id, cell2_id]``. + """ n = slice_data_overlap_count() - overlap_info = np.empty(n * 3, dtype=np.int32) + overlap_info = np.empty((n, 3), dtype=np.int32) if n > 0: _dll.openmc_slice_data_overlap_info( n, overlap_info.ctypes.data_as(POINTER(c_int32)), ) - return overlap_info, n + return overlap_info _dll.openmc_get_plot_index.argtypes = [c_int32, POINTER(c_int32)] diff --git a/src/plot.cpp b/src/plot.cpp index d26589a79..06c2b550a 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -156,12 +156,12 @@ void RasterData::set_value(size_t y, size_t x, const Particle& p, int level, void RasterData::set_overlap(size_t y, size_t x, int overlap_idx) { - // Set cell, instance, and material to OVERLAP, but preserve filter bin - id_data_(y, x, 0) = OVERLAP; + // Set cell, instance, and material to OVERLAP, but preserve filter bin for + // tally plotting. Cell encodes the overlap index as a negative number so that + // it can be used to look up overlap information in the plotter. + id_data_(y, x, 0) = OVERLAP - overlap_idx - 1; id_data_(y, x, 1) = OVERLAP; - id_data_(y, x, 2) = OVERLAP - overlap_idx - 1; - // Note: id_data_(y, x, 3) is NOT overwritten - preserves filter bin for tally - // plotting + id_data_(y, x, 2) = OVERLAP; property_data_(y, x, 0) = OVERLAP; property_data_(y, x, 1) = OVERLAP; diff --git a/tests/unit_tests/test_slice_data_overlap_info.py b/tests/unit_tests/test_slice_data_overlap_info.py index c8e415002..e5f08245d 100644 --- a/tests/unit_tests/test_slice_data_overlap_info.py +++ b/tests/unit_tests/test_slice_data_overlap_info.py @@ -55,12 +55,13 @@ def test_overlaps_enabled(overlap_model): # Run a single slice with overlap detection enabled and check all # expected properties in one pass. geom_data = run_slice() - overlap_info, n = openmc.lib.slice_data_overlap_info() - mat_ids = geom_data[:, :, 2] + overlap_info = openmc.lib.slice_data_overlap_info() + n = overlap_info.shape[0] + cell_ids = geom_data[:, :, 0] - # mat_ids should contain values more negative than _OVERLAP; RasterData + # cell_ids should contain values more negative than _OVERLAP; RasterData # encodes each unique overlap as OVERLAP - overlap_idx - 1 into slot 2. - assert np.any(mat_ids < _OVERLAP) + assert np.any(cell_ids < _OVERLAP) # overlap_keys should have 2 entries for the two distinct overlapping # cylinder pairs in this model. @@ -68,9 +69,9 @@ def test_overlaps_enabled(overlap_model): # Each entry is a (universe_id, cell1_id, cell2_id) triple; verify values. for i in range(n): - universe_id = int(overlap_info[i * 3]) - cell1_id = int(overlap_info[i * 3 + 1]) - cell2_id = int(overlap_info[i * 3 + 2]) + universe_id = int(overlap_info[i, 0]) + cell1_id = int(overlap_info[i, 1]) + cell2_id = int(overlap_info[i, 2]) assert universe_id == 1 assert cell1_id in {1, 2, 3} assert cell2_id in {1, 2, 3} @@ -81,7 +82,8 @@ def test_overlaps_disabled(overlap_model): # With show_overlaps=False, set_overlap is never called and overlap_keys # is never written to, so the image and map should both be clean. geom_data = run_slice(show_overlaps=False) - _, n = openmc.lib.slice_data_overlap_info() + overlap_info = openmc.lib.slice_data_overlap_info() + n = overlap_info.shape[0] assert not np.any(geom_data[:, :, 2] < _OVERLAP) assert n == 0 From 5203640549e690672c1bea3a1aa9ebe6c4f47121 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Thu, 9 Jul 2026 23:55:32 +0200 Subject: [PATCH 357/373] Further input validation for plot methods (#4004) --- openmc/model/model.py | 14 +++++++++++++- tests/unit_tests/test_model.py | 21 +++++++++++++++++++++ 2 files changed, 34 insertions(+), 1 deletion(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index 328494288..b166137f2 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -21,7 +21,8 @@ import openmc import openmc._xml as xml from openmc.dummy_comm import DummyCommunicator from openmc.executor import _process_CLI_arguments -from openmc.checkvalue import check_type, check_value, PathLike +from openmc.checkvalue import (check_type, check_value, check_greater_than, + check_length, PathLike) from openmc.exceptions import InvalidIDError from openmc.plots import add_plot_params, _BASIS_INDICES, id_map_to_rgb from openmc.utility_funcs import change_directory @@ -1050,6 +1051,13 @@ class Model: pixels: int | Sequence[int], basis: str ): + if isinstance(pixels, int): + check_greater_than('pixels', pixels, 0) + else: + check_length('pixels', pixels, 2) + for p in pixels: + check_greater_than('pixels', p, 0) + x, y, _ = _BASIS_INDICES[basis] bb = self.bounding_box @@ -1301,7 +1309,11 @@ class Model: import matplotlib.pyplot as plt check_type('n_samples', n_samples, int | None) + if n_samples is not None: + check_greater_than('n_samples', n_samples, 0, equality=True) check_type('plane_tolerance', plane_tolerance, Real) + check_greater_than('plane_tolerance', plane_tolerance, 0.0) + if legend_kwargs is None: legend_kwargs = {} legend_kwargs.setdefault('bbox_to_anchor', (1.05, 1)) diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index 028a83b0b..52ac43117 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -660,6 +660,27 @@ def test_model_plot(): plt.close('all') +def test_model_plot_invalid_inputs(): + surface = openmc.Sphere(r=10.0, boundary_type="vacuum") + cell = openmc.Cell(region=-surface) + model = openmc.Model(openmc.Geometry([cell])) + + with pytest.raises(ValueError): + model.plot(n_samples=-1) + with pytest.raises(TypeError): + model.plot(n_samples=1.5) + with pytest.raises(ValueError): + model.plot(plane_tolerance=0.0) + with pytest.raises(TypeError): + model.plot(plane_tolerance='1') + with pytest.raises(ValueError): + model.plot(pixels=-1) + with pytest.raises(ValueError): + model.plot(pixels=(0, 100)) + with pytest.raises(ValueError): + model.plot(pixels=(100,)) + + def test_model_id_map_initialization(run_in_tmpdir): model = openmc.examples.pwr_assembly() model.init_lib(output=False) From e73d8048da30ad15ebf0afc0ad02bbe6a26eec22 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 10 Jul 2026 01:45:09 +0300 Subject: [PATCH 358/373] Support cell densities per instances in plots (#4006) Co-authored-by: Paul Romano --- openmc/lib/plot.py | 10 ++++++++-- src/plot.cpp | 7 ++----- tests/unit_tests/test_lib.py | 16 ++++++++++++++++ 3 files changed, 26 insertions(+), 7 deletions(-) diff --git a/openmc/lib/plot.py b/openmc/lib/plot.py index 471ae688b..196682394 100644 --- a/openmc/lib/plot.py +++ b/openmc/lib/plot.py @@ -87,7 +87,7 @@ _dll.openmc_slice_data.errcheck = _error_handler def slice_data(origin, width=None, basis='xy', u_span=None, v_span=None, - pixels=None, show_overlaps=False, level=-1, filter=None, + pixels=None, show_overlaps=False, level=None, filter=None, include_properties=True): """Generate a 2D raster of geometry and property data for plotting. @@ -111,7 +111,7 @@ def slice_data(origin, width=None, basis='xy', u_span=None, v_span=None, show_overlaps : bool, optional Whether to detect overlapping cells level : int, optional - Universe level (-1 for deepest) + Universe level (None for deepest) filter : openmc.lib.Filter, optional Filter for bin index lookup include_properties : bool, optional @@ -127,6 +127,12 @@ def slice_data(origin, width=None, basis='xy', u_span=None, v_span=None, Array of shape (v_res, h_res, 2) with float64 dtype containing [temperature, density], or None if include_properties=False """ + # Set deepest level as default + if level is None: + level = -1 + if not isinstance(level, int): + raise TypeError("level must be an integer.") + if pixels is None: raise ValueError("pixels must be specified.") if len(pixels) != 2: diff --git a/src/plot.cpp b/src/plot.cpp index 06c2b550a..96df1c5be 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -88,10 +88,7 @@ void PropertyData::set_value(size_t y, size_t x, const Particle& p, int level, { Cell* c = model::cells.at(p.lowest_coord().cell()).get(); data_(y, x, 0) = (p.sqrtkT() * p.sqrtkT()) / K_BOLTZMANN; - if (c->type_ != Fill::UNIVERSE && p.material() != MATERIAL_VOID) { - Material* m = model::materials.at(p.material()).get(); - data_(y, x, 1) = m->density_gpcc_; - } + data_(y, x, 1) = c->density(p.cell_instance()); } void PropertyData::set_overlap(size_t y, size_t x, int /*overlap_idx*/) @@ -150,7 +147,7 @@ void RasterData::set_value(size_t y, size_t x, const Particle& p, int level, // set density (g/cm³) if (c->type_ != Fill::UNIVERSE && p.material() != MATERIAL_VOID) { Material* m = model::materials.at(p.material()).get(); - property_data_(y, x, 1) = m->density_gpcc_; + property_data_(y, x, 1) = c->density(p.cell_instance()); } } diff --git a/tests/unit_tests/test_lib.py b/tests/unit_tests/test_lib.py index f62306e83..4cfae0df2 100644 --- a/tests/unit_tests/test_lib.py +++ b/tests/unit_tests/test_lib.py @@ -926,6 +926,22 @@ def test_property_map(lib_init): assert np.allclose(expected_properties, properties, atol=1e-04) +def test_slice_data(lib_init): + expected_properties = np.array( + [[(293.6, 0.740582), (293.6, 6.55), (293.6, 0.740582)], + [ (293.6, 6.55), (293.6, 10.29769), (293.6, 6.55)], + [(293.6, 0.740582), (293.6, 6.55), (293.6, 0.740582)]], dtype='float') + origin = (0.0, 0.0, 0.0) + _, properties = openmc.lib.slice_data( + origin, + width=(1.26, 1.26), + basis='xy', + pixels=(3, 3), + include_properties=True + ) + assert np.allclose(expected_properties, properties, atol=1e-04) + + def test_solid_raytrace_plot(lib_init, pincell_model): # Ensure plot mapping can be accessed and grows after allocation n0 = len(openmc.lib.plots) From 3c3ebba98b491b9c07f1ec60a67d46bfc4c2d8de Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 9 Jul 2026 18:59:33 -0500 Subject: [PATCH 359/373] Turn on weight windows if `weight_windows_file` is specified (#4007) --- src/settings.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/settings.cpp b/src/settings.cpp index 58bced940..15a7b9c27 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -1247,6 +1247,7 @@ void read_settings_xml(pugi::xml_node root) // read weight windows from file if (check_for_node(root, "weight_windows_file")) { weight_windows_file = get_node_value(root, "weight_windows_file"); + weight_windows_on = true; } // read settings for weight windows value, this will override From 7c408f6a100a8885b85df10df19589a1a9b1dce8 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 10 Jul 2026 02:48:11 -0500 Subject: [PATCH 360/373] Replace Ben Forget with John Tramm on technical committee (#4008) --- docs/source/devguide/contributing.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/devguide/contributing.rst b/docs/source/devguide/contributing.rst index 464bff2aa..5199c9438 100644 --- a/docs/source/devguide/contributing.rst +++ b/docs/source/devguide/contributing.rst @@ -111,8 +111,8 @@ The TC consists of the following individuals: - `Paul Romano `_ - `Patrick Shriwise `_ - `Adam Nelson `_ -- `Benoit Forget `_ - `Jonathan Shimwell `_ +- `John Tramm `_ The Project Lead is Paul Romano. From 216651b69edfb8c012aa4812b094a1c8a53f36c9 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Fri, 10 Jul 2026 09:22:16 -0500 Subject: [PATCH 361/373] Shared secondary bank performance optimizations (#3995) --- include/openmc/particle_data.h | 6 +-- src/particle.cpp | 25 +++++++++--- src/random_lcg.cpp | 72 +++++++++++++++++++++------------- src/simulation.cpp | 17 +++++--- 4 files changed, 77 insertions(+), 43 deletions(-) diff --git a/include/openmc/particle_data.h b/include/openmc/particle_data.h index f72948f6e..44e82fd23 100644 --- a/include/openmc/particle_data.h +++ b/include/openmc/particle_data.h @@ -582,10 +582,8 @@ public: // Methods and accessors // Cross section caches - NuclideMicroXS& neutron_xs(int i) - { - return neutron_xs_[i]; - } // Microscopic neutron cross sections + // Microscopic neutron cross sections + NuclideMicroXS& neutron_xs(int i) { return neutron_xs_[i]; } const NuclideMicroXS& neutron_xs(int i) const { return neutron_xs_[i]; } // Microscopic photon cross sections diff --git a/src/particle.cpp b/src/particle.cpp index 65ff2ad61..10e8f213d 100644 --- a/src/particle.cpp +++ b/src/particle.cpp @@ -554,15 +554,30 @@ void Particle::event_death() finalize_particle_track(*this); } -// Contribute tally reduction variables to global accumulator + // Contribute tally reduction variables to global accumulator + const auto k_absorption = keff_tally_absorption(); + const auto k_collision = keff_tally_collision(); + const auto k_tracklength = keff_tally_tracklength(); + const auto leakage = keff_tally_leakage(); + + if (settings::run_mode == RunMode::EIGENVALUE) { + if (k_absorption != 0.0) { #pragma omp atomic - global_tally_absorption += keff_tally_absorption(); + global_tally_absorption += k_absorption; + } + if (k_collision != 0.0) { #pragma omp atomic - global_tally_collision += keff_tally_collision(); + global_tally_collision += k_collision; + } + if (k_tracklength != 0.0) { #pragma omp atomic - global_tally_tracklength += keff_tally_tracklength(); + global_tally_tracklength += k_tracklength; + } + } + if (leakage != 0.0) { #pragma omp atomic - global_tally_leakage += keff_tally_leakage(); + global_tally_leakage += leakage; + } // Reset particle tallies once accumulated keff_tally_absorption() = 0.0; diff --git a/src/random_lcg.cpp b/src/random_lcg.cpp index 29457569b..f2a81fc1c 100644 --- a/src/random_lcg.cpp +++ b/src/random_lcg.cpp @@ -12,6 +12,45 @@ constexpr uint64_t prn_mult {6364136223846793005ULL}; // multiplication constexpr uint64_t prn_add {1442695040888963407ULL}; // additive factor, c uint64_t prn_stride {DEFAULT_STRIDE}; // stride between particles +namespace { + +struct SkipAheadCoefficients { + uint64_t multiplier; + uint64_t increment; +}; + +SkipAheadCoefficients future_seed_coefficients(uint64_t n) +{ + // The algorithm here to determine the parameters used to skip ahead is + // described in F. Brown, "Random Number Generation with Arbitrary Stride," + // Trans. Am. Nucl. Soc. (Nov. 1994). This algorithm is able to skip ahead in + // O(log2(N)) operations instead of O(N). Basically, it computes parameters G + // and C which can then be used to find x_N = G*x_0 + C mod 2^M. + + // Initialize constants + uint64_t g {prn_mult}; + uint64_t c {prn_add}; + uint64_t g_new {1}; + uint64_t c_new {0}; + + while (n > 0) { + // Check if the least significant bit is 1. + if (n & 1) { + g_new *= g; + c_new = c_new * g + c; + } + c *= (g + 1); + g *= g; + + // Move bits right, dropping least significant bit. + n >>= 1; + } + + return {g_new, c_new}; +} + +} // namespace + //============================================================================== // PRN //============================================================================== @@ -69,9 +108,10 @@ uint64_t init_seed(int64_t id, int offset) void init_particle_seeds(int64_t id, uint64_t* seeds) { + auto [multiplier, increment] = + future_seed_coefficients(static_cast(id) * prn_stride); for (int i = 0; i < N_STREAMS; i++) { - seeds[i] = - future_seed(static_cast(id) * prn_stride, master_seed + i); + seeds[i] = multiplier * (master_seed + i) + increment; } } @@ -90,33 +130,9 @@ void advance_prn_seed(int64_t n, uint64_t* seed) uint64_t future_seed(uint64_t n, uint64_t seed) { - // The algorithm here to determine the parameters used to skip ahead is - // described in F. Brown, "Random Number Generation with Arbitrary Stride," - // Trans. Am. Nucl. Soc. (Nov. 1994). This algorithm is able to skip ahead in - // O(log2(N)) operations instead of O(N). Basically, it computes parameters G - // and C which can then be used to find x_N = G*x_0 + C mod 2^M. - - // Initialize constants - uint64_t g {prn_mult}; - uint64_t c {prn_add}; - uint64_t g_new {1}; - uint64_t c_new {0}; - - while (n > 0) { - // Check if the least significant bit is 1. - if (n & 1) { - g_new *= g; - c_new = c_new * g + c; - } - c *= (g + 1); - g *= g; - - // Move bits right, dropping least significant bit. - n >>= 1; - } - // With G and C, we can now find the new seed. - return g_new * seed + c_new; + auto [multiplier, increment] = future_seed_coefficients(n); + return multiplier * seed + increment; } //============================================================================== diff --git a/src/simulation.cpp b/src/simulation.cpp index 900a383ab..cfc2b43e6 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -886,11 +886,14 @@ void transport_history_based_single_particle(Particle& p) void transport_history_based() { -#pragma omp parallel for schedule(runtime) - for (int64_t i_work = 1; i_work <= simulation::work_per_rank; ++i_work) { +#pragma omp parallel + { Particle p; - initialize_particle_track(p, i_work, false); - transport_history_based_single_particle(p); +#pragma omp for schedule(runtime) + for (int64_t i_work = 1; i_work <= simulation::work_per_rank; ++i_work) { + initialize_particle_track(p, i_work, false); + transport_history_based_single_particle(p); + } } } @@ -923,15 +926,16 @@ void transport_history_based_shared_secondary() #pragma omp parallel { vector thread_bank; + Particle p; #pragma omp for schedule(runtime) for (int64_t i = 1; i <= simulation::work_per_rank; i++) { - Particle p; initialize_particle_track(p, i, false); transport_history_based_single_particle(p); for (auto& site : p.local_secondary_bank()) { thread_bank.push_back(site); } + p.local_secondary_bank().clear(); } // Drain thread-local bank into the shared secondary bank (once per thread) @@ -988,11 +992,11 @@ void transport_history_based_shared_secondary() #pragma omp parallel { vector thread_bank; + Particle p; #pragma omp for schedule(runtime) for (int64_t i = 1; i <= simulation::shared_secondary_bank_read.size(); i++) { - Particle p; initialize_particle_track(p, i, true); SourceSite& site = simulation::shared_secondary_bank_read[i - 1]; p.event_revive_from_secondary(site); @@ -1000,6 +1004,7 @@ void transport_history_based_shared_secondary() for (auto& secondary_site : p.local_secondary_bank()) { thread_bank.push_back(secondary_site); } + p.local_secondary_bank().clear(); } // Drain thread-local bank into the shared secondary bank (once per From 7256d5046ae0b7ba05455c115f4f2f958313f786 Mon Sep 17 00:00:00 2001 From: Jonathan Shimwell Date: Fri, 10 Jul 2026 17:02:14 +0200 Subject: [PATCH 362/373] extra checks for pixels (#4009) Co-authored-by: Jonathan Shimwell Co-authored-by: Paul Romano --- openmc/model/model.py | 18 ++++++++++++------ openmc/plots.py | 14 +++++++------- tests/unit_tests/test_model.py | 2 ++ 3 files changed, 21 insertions(+), 13 deletions(-) diff --git a/openmc/model/model.py b/openmc/model/model.py index b166137f2..c437d2033 100644 --- a/openmc/model/model.py +++ b/openmc/model/model.py @@ -34,6 +34,15 @@ class ModelModifier(Protocol): ... +def _check_pixels(pixels: int | Sequence[int]) -> None: + if isinstance(pixels, Integral): + check_greater_than('pixels', pixels, 0) + else: + check_length('pixels', pixels, 2) + for p in pixels: + check_greater_than('pixels', p, 0) + + class Model: """Model container. @@ -1051,12 +1060,7 @@ class Model: pixels: int | Sequence[int], basis: str ): - if isinstance(pixels, int): - check_greater_than('pixels', pixels, 0) - else: - check_length('pixels', pixels, 2) - for p in pixels: - check_greater_than('pixels', p, 0) + _check_pixels(pixels) x, y, _ = _BASIS_INDICES[basis] @@ -1220,6 +1224,8 @@ class Model: """ import openmc.lib + _check_pixels(pixels) + if width is not None and (u_span is not None or v_span is not None): raise ValueError("width is mutually exclusive with u_span/v_span.") diff --git a/openmc/plots.py b/openmc/plots.py index aeece7acf..531184095 100644 --- a/openmc/plots.py +++ b/openmc/plots.py @@ -383,7 +383,7 @@ def id_map_to_rgb( """ # Initialize RGB array with white background (values between 0 and 1 for matplotlib) img = np.ones(id_map.shape, dtype=float) - + # Get the appropriate index based on color_by if color_by == 'cell': id_index = 0 # Cell IDs are in the first channel @@ -391,14 +391,14 @@ def id_map_to_rgb( id_index = 2 # Material IDs are in the third channel else: raise ValueError("color_by must be either 'cell' or 'material'") - + # Get all unique IDs in the plot unique_ids = np.unique(id_map[:, :, id_index]) - + # Generate default colors if not provided if colors is None: colors = {} - + # Convert colors dict to use IDs as keys color_map = {} for key, color in colors.items(): @@ -406,13 +406,13 @@ def id_map_to_rgb( color_map[key.id] = color else: color_map[key] = color - + # Generate random colors for IDs not in color_map rng = np.random.RandomState(1) for uid in unique_ids: if uid > 0 and uid not in color_map: color_map[uid] = rng.randint(0, 256, (3,)) - + # Apply colors to each pixel for uid in unique_ids: if uid == -1: # Background/void @@ -432,7 +432,7 @@ def id_map_to_rgb( rgb = color mask = id_map[:, :, id_index] == uid img[mask] = np.array(rgb) / 255.0 - + return img class PlotBase(IDManagerMixin): diff --git a/tests/unit_tests/test_model.py b/tests/unit_tests/test_model.py index 52ac43117..f60c458b6 100644 --- a/tests/unit_tests/test_model.py +++ b/tests/unit_tests/test_model.py @@ -679,6 +679,8 @@ def test_model_plot_invalid_inputs(): model.plot(pixels=(0, 100)) with pytest.raises(ValueError): model.plot(pixels=(100,)) + with pytest.raises(ValueError): + model.slice_data(u_span=(2, 0, 0), v_span=(0, 2, 0), pixels=-1) def test_model_id_map_initialization(run_in_tmpdir): From e783e014715cfb03df44616fc06e8ac5168f0df1 Mon Sep 17 00:00:00 2001 From: Eden <91745090+EdenRochmanSharabi@users.noreply.github.com> Date: Sat, 11 Jul 2026 08:18:26 +0200 Subject: [PATCH 363/373] Add chain parameter to Material.get_activity for half-life data (#3957) Co-authored-by: Paul Romano --- openmc/data/data.py | 60 +++++++++++++++++--- openmc/deplete/results.py | 35 ++++++++++-- openmc/material.py | 32 ++++++++--- tests/unit_tests/test_data_decay.py | 22 +++---- tests/unit_tests/test_data_misc.py | 33 ++++++++++- tests/unit_tests/test_deplete_resultslist.py | 31 ++++++++++ tests/unit_tests/test_material.py | 31 +++++++++- 7 files changed, 209 insertions(+), 35 deletions(-) diff --git a/openmc/data/data.py b/openmc/data/data.py index c22e54e7d..6e4840990 100644 --- a/openmc/data/data.py +++ b/openmc/data/data.py @@ -1,14 +1,23 @@ +from __future__ import annotations + import itertools import json import os import re from pathlib import Path from math import sqrt, log +from typing import TYPE_CHECKING, Literal from warnings import warn from endf.data import (ATOMIC_NUMBER, ATOMIC_SYMBOL, ELEMENT_SYMBOL, EV_PER_MEV, K_BOLTZMANN, gnds_name, zam) +import openmc +from openmc.checkvalue import PathLike + +if TYPE_CHECKING: + from openmc.deplete import Chain + gnds_name.__module__ = __name__ zam.__module__ = __name__ @@ -296,25 +305,47 @@ def atomic_weight(element): raise ValueError(f"No naturally-occurring isotopes for element '{element}'.") -def half_life(isotope): +def half_life( + isotope: str, + chain_file: Literal[False] | None | PathLike | Chain = False +) -> float | None: """Return half-life of isotope in seconds or None if isotope is stable - Half-life values are from the `ENDF/B-VIII.0 decay sublibrary - `_. + By default, half-life values are from the `ENDF/B-VIII.0 decay sublibrary + `_. A depletion chain can + also be used as the source of half-life values. .. versionadded:: 0.13.1 + .. versionchanged:: 0.15.4 + Added the ``chain_file`` argument. + Parameters ---------- isotope : str Name of isotope, e.g., 'Pu239' + chain_file : False, None, PathLike, or openmc.deplete.Chain, optional + Source of half-life values. If ``False``, only ENDF/B-VIII.0 data is + used. If ``None``, the chain specified by + ``openmc.config['chain_file']`` is used when available. If a path or + :class:`openmc.deplete.Chain` is given, that chain is used. For ``None`` + or an explicit chain, nuclides absent from the chain fall back to + ENDF/B-VIII.0 data. Returns ------- - float - Half-life of isotope in [s] + float or None + Half-life of isotope in [s], or None if the isotope is stable """ + if chain_file is not False: + if chain_file is not None or openmc.config.get('chain_file') is not None: + # Local import avoids a circular dependency + from openmc.deplete.chain import _get_chain + chain = _get_chain(chain_file) + if isotope in chain: + return chain[isotope].half_life + global _HALF_LIFE if not _HALF_LIFE: # Load ENDF/B-VIII.0 data from JSON file @@ -324,7 +355,10 @@ def half_life(isotope): return _HALF_LIFE.get(isotope.lower()) -def decay_constant(isotope): +def decay_constant( + isotope: str, + chain_file: Literal[False] | None | PathLike | Chain = False +) -> float: """Return decay constant of isotope in [s^-1] Decay constants are based on half-life values from the @@ -333,10 +367,20 @@ def decay_constant(isotope): .. versionadded:: 0.13.1 + .. versionchanged:: 0.15.4 + Added the ``chain_file`` argument. + Parameters ---------- isotope : str Name of isotope, e.g., 'Pu239' + chain_file : False, None, PathLike, or openmc.deplete.Chain, optional + Source of half-life values. If ``False``, only ENDF/B-VIII.0 data is + used. If ``None``, the chain specified by + ``openmc.config['chain_file']`` is used when available. If a path or + :class:`openmc.deplete.Chain` is given, that chain is used. For ``None`` + or an explicit chain, nuclides absent from the chain fall back to + ENDF/B-VIII.0 data. Returns ------- @@ -348,7 +392,7 @@ def decay_constant(isotope): openmc.data.half_life """ - t = half_life(isotope) + t = half_life(isotope, chain_file) return _LOG_TWO / t if t else 0.0 @@ -496,5 +540,3 @@ def isotopes(element: str) -> list[tuple[str, float]]: result.append(kv) return result - - diff --git a/openmc/deplete/results.py b/openmc/deplete/results.py index adb0d3dbc..0cf0141d2 100644 --- a/openmc/deplete/results.py +++ b/openmc/deplete/results.py @@ -1,12 +1,17 @@ +from __future__ import annotations + import numbers import bisect import math from collections.abc import Iterable +from typing import Literal from warnings import warn import h5py import numpy as np +import openmc +from .chain import Chain, _get_chain from .stepresult import StepResult, VERSION_RESULTS import openmc.checkvalue as cv from openmc.data import atomic_mass, AVOGADRO @@ -103,7 +108,8 @@ class Results(list): mat: Material | str, units: str = "Bq/cm3", by_nuclide: bool = False, - volume: float | None = None + volume: float | None = None, + chain_file: Literal[False] | None | PathLike | Chain = None ) -> tuple[np.ndarray, np.ndarray | list[dict]]: """Get activity of material over time. @@ -115,22 +121,31 @@ class Results(list): Material object or material id to evaluate units : {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Bq/m3'} Specifies the type of activity to return, options include total - activity [Bq], specific [Bq/g, Bq/kg] or volumetric activity [Bq/cm3]. + activity [Bq], specific [Bq/g, Bq/kg] or volumetric activity + [Bq/cm3]. by_nuclide : bool Specifies if the activity should be returned for the material as a whole or per nuclide. Default is False. volume : float, optional Volume of the material. If not passed, defaults to using the :attr:`Material.volume` attribute. + chain_file : False, None, PathLike, or openmc.deplete.Chain, optional + Source of half-life values. If ``False``, only ENDF/B-VIII.0 data is + used. If ``None``, the chain specified by + ``openmc.config['chain_file']`` is used when available. If a path or + :class:`openmc.deplete.Chain` is given, that chain is used. For + ``None`` or an explicit chain, nuclides absent from the chain fall + back to ENDF/B-VIII.0 data. + + .. versionadded:: 0.15.4 Returns ------- times : numpy.ndarray Array of times in [s] activities : numpy.ndarray or List[dict] - Array of total activities if by_nuclide = False (default) - or list of dictionaries of activities by nuclide if - by_nuclide = True. + Array of total activities if by_nuclide = False (default) or list of + dictionaries of activities by nuclide if by_nuclide = True. """ if isinstance(mat, Material): @@ -140,6 +155,13 @@ class Results(list): else: raise TypeError('mat should be of type openmc.Material or str') + if chain_file is not False: + if chain_file is None: + if openmc.config.get('chain_file') is not None: + chain_file = _get_chain(None) + else: + chain_file = _get_chain(chain_file) + times = np.empty_like(self, dtype=float) if by_nuclide: activities = [None] * len(self) @@ -149,7 +171,8 @@ class Results(list): # Evaluate activity for each depletion time for i, result in enumerate(self): times[i] = result.time[0] - activities[i] = result.get_material(mat_id).get_activity(units, by_nuclide, volume) + activities[i] = result.get_material(mat_id).get_activity( + units, by_nuclide, volume, chain_file=chain_file) return times, activities diff --git a/openmc/material.py b/openmc/material.py index eded9c3fa..3a92efda2 100644 --- a/openmc/material.py +++ b/openmc/material.py @@ -8,7 +8,7 @@ from pathlib import Path import re import sys import tempfile -from typing import Sequence, Dict +from typing import TYPE_CHECKING, Literal, Sequence, Dict import warnings import lxml.etree as ET @@ -28,6 +28,9 @@ from openmc.data.data import _get_element_symbol, JOULE_PER_EV from openmc.data.function import Tabulated1D from openmc.data import mass_energy_absorption_coefficient, dose_coefficients +if TYPE_CHECKING: + from openmc.deplete import Chain + # Units for density supported by OpenMC DENSITY_UNITS = ('g/cm3', 'g/cc', 'kg/m3', 'atom/b-cm', 'atom/cm3', 'sum', @@ -1385,8 +1388,13 @@ class Material(IDManagerMixin): return densities - def get_activity(self, units: str = 'Bq/cm3', by_nuclide: bool = False, - volume: float | None = None) -> dict[str, float] | float: + def get_activity( + self, + units: str = 'Bq/cm3', + by_nuclide: bool = False, + volume: float | None = None, + chain_file: Literal[False] | None | PathLike | Chain = None + ) -> dict[str, float] | float: """Return the activity of the material or each nuclide within. .. versionadded:: 0.13.1 @@ -1405,13 +1413,22 @@ class Material(IDManagerMixin): :attr:`Material.volume` attribute. .. versionadded:: 0.13.3 + chain_file : False, None, PathLike, or openmc.deplete.Chain, optional + Source of half-life values. If ``False``, only ENDF/B-VIII.0 data is + used. If ``None``, the chain specified by + ``openmc.config['chain_file']`` is used when available. If a path or + :class:`openmc.deplete.Chain` is given, that chain is used. For + ``None`` or an explicit chain, nuclides absent from the chain fall + back to ENDF/B-VIII.0 data. + + .. versionadded:: 0.15.4 Returns ------- Union[dict, float] - If by_nuclide is True then a dictionary whose keys are nuclide - names and values are activity is returned. Otherwise the activity - of the material is returned as a float. + If by_nuclide is True then a dictionary whose keys are nuclide names + and values are activity is returned. Otherwise the activity of the + material is returned as a float. """ cv.check_value('units', units, {'Bq', 'Bq/g', 'Bq/kg', 'Bq/cm3', 'Bq/m3', 'Ci', 'Ci/m3'}) @@ -1440,7 +1457,8 @@ class Material(IDManagerMixin): activity = {} for nuclide, atoms_per_bcm in self.get_nuclide_atom_densities().items(): - inv_seconds = openmc.data.decay_constant(nuclide) + inv_seconds = openmc.data.decay_constant( + nuclide, chain_file=chain_file) activity[nuclide] = inv_seconds * 1e24 * atoms_per_bcm * multiplier return activity if by_nuclide else sum(activity.values()) diff --git a/tests/unit_tests/test_data_decay.py b/tests/unit_tests/test_data_decay.py index a48c55325..f81f857e0 100644 --- a/tests/unit_tests/test_data_decay.py +++ b/tests/unit_tests/test_data_decay.py @@ -155,16 +155,16 @@ def test_decay_photon_energy(): with pytest.raises(DataError): openmc.data.decay_photon_energy('I135') - # Set chain file to simple chain - openmc.config['chain_file'] = Path(__file__).parents[1] / "chain_simple.xml" + # Temporarily Set chain file to simple chain + with openmc.config.patch('chain_file', Path(__file__).parents[1] / 'chain_simple.xml'): - # Check strength of I135 source and presence of specific spectral line - src = openmc.data.decay_photon_energy('I135') - assert isinstance(src, openmc.stats.Discrete) - assert src.integral() == pytest.approx(3.920996223799345e-05) - assert 1260409. in src.x + # Check strength of I135 source and presence of specific spectral line + src = openmc.data.decay_photon_energy('I135') + assert isinstance(src, openmc.stats.Discrete) + assert src.integral() == pytest.approx(3.920996223799345e-05) + assert 1260409. in src.x - # Check Xe135 source, which should be tabular - src = openmc.data.decay_photon_energy('Xe135') - assert isinstance(src, openmc.stats.Tabular) - assert src.integral() == pytest.approx(2.076506258964966e-05) + # Check Xe135 source, which should be tabular + src = openmc.data.decay_photon_energy('Xe135') + assert isinstance(src, openmc.stats.Tabular) + assert src.integral() == pytest.approx(2.076506258964966e-05) diff --git a/tests/unit_tests/test_data_misc.py b/tests/unit_tests/test_data_misc.py index 14db68913..320d09eda 100644 --- a/tests/unit_tests/test_data_misc.py +++ b/tests/unit_tests/test_data_misc.py @@ -7,6 +7,7 @@ from pathlib import Path import numpy as np import pytest import openmc.data +from openmc.deplete import Chain, Nuclide def test_data_library(tmpdir): @@ -134,7 +135,8 @@ def test_zam(): with pytest.raises(ValueError): openmc.data.zam('Am242-m1') -def test_half_life(): + +def test_half_life(tmp_path): assert openmc.data.half_life('H2') is None assert openmc.data.half_life('U235') == pytest.approx(2.22102e16) assert openmc.data.half_life('Am242') == pytest.approx(57672.0) @@ -143,3 +145,32 @@ def test_half_life(): assert openmc.data.decay_constant('U235') == pytest.approx(log(2.0)/2.22102e16) assert openmc.data.decay_constant('Am242') == pytest.approx(log(2.0)/57672.0) assert openmc.data.decay_constant('Am242_m1') == pytest.approx(log(2.0)/4449622000.0) + + # Create minimal chain with H3 and Am242 to test half-life and decay + # constant retrieval from chain file + chain = Chain() + h3 = Nuclide("H3") + h3.half_life = 1.0 + chain.add_nuclide(h3) + am242 = Nuclide("Am242") + chain.add_nuclide(am242) + + assert openmc.data.half_life('H3', chain_file=chain) == 1.0 + assert openmc.data.decay_constant('H3', chain_file=chain) == pytest.approx(log(2.0)) + + # Nuclides that are present but stable in the chain should not fall back to + # ENDF/B-VIII.0 data. + assert openmc.data.half_life('Am242', chain_file=chain) is None + assert openmc.data.decay_constant('Am242', chain_file=chain) == 0.0 + + # Nuclides missing from the chain fall back to ENDF/B-VIII.0 data. + assert openmc.data.half_life('U235', chain_file=chain) == pytest.approx(2.22102e16) + + chain_path = tmp_path / "chain.xml" + chain.export_to_xml(chain_path) + assert openmc.data.half_life('H3', chain_file=chain_path) == 1.0 + + endf_h3 = openmc.data.half_life('H3') + with openmc.config.patch('chain_file', chain_path): + assert openmc.data.half_life('H3', chain_file=None) == 1.0 + assert openmc.data.half_life('H3', chain_file=False) == endf_h3 diff --git a/tests/unit_tests/test_deplete_resultslist.py b/tests/unit_tests/test_deplete_resultslist.py index 39c532c54..bc1a078b0 100644 --- a/tests/unit_tests/test_deplete_resultslist.py +++ b/tests/unit_tests/test_deplete_resultslist.py @@ -6,6 +6,7 @@ from pathlib import Path import numpy as np import pytest +import openmc import openmc.deplete @@ -38,6 +39,36 @@ def test_get_activity(res): np.testing.assert_allclose(a_xe135, a_xe135_ref) +def test_get_activity_chain_file(res, tmp_path): + """Tests evaluating activity with chain half-life data""" + _, a_endf = res.get_activity("1", by_nuclide=True, chain_file=False) + xe135_endf = np.array([a["Xe135"] for a in a_endf]) + + chain = openmc.deplete.Chain() + xe135 = openmc.deplete.Nuclide("Xe135") + xe135.half_life = openmc.data.half_life("Xe135") / 2.0 + chain.add_nuclide(xe135) + + t_chain, a_chain = res.get_activity("1", by_nuclide=True, chain_file=chain) + xe135_chain = np.array([a["Xe135"] for a in a_chain]) + + t_ref = np.array([0.0, 1296000.0, 2592000.0, 3888000.0]) + np.testing.assert_allclose(t_chain, t_ref) + np.testing.assert_allclose(xe135_chain, 2.0 * xe135_endf) + + chain_path = tmp_path / "chain.xml" + chain.export_to_xml(chain_path) + with openmc.config.patch('chain_file', chain_path): + _, a_config = res.get_activity("1", by_nuclide=True) + xe135_config = np.array([a["Xe135"] for a in a_config]) + np.testing.assert_allclose(xe135_config, xe135_chain) + + stable_chain = openmc.deplete.Chain() + stable_chain.add_nuclide(openmc.deplete.Nuclide("Xe135")) + _, a_stable = res.get_activity("1", by_nuclide=True, chain_file=stable_chain) + assert all(a["Xe135"] == 0.0 for a in a_stable) + + def test_get_atoms(res): """Tests evaluating single nuclide concentration.""" t, n = res.get_atoms("1", "Xe135") diff --git a/tests/unit_tests/test_material.py b/tests/unit_tests/test_material.py index 89dfc03dd..12d363376 100644 --- a/tests/unit_tests/test_material.py +++ b/tests/unit_tests/test_material.py @@ -7,7 +7,7 @@ import numpy as np import openmc from openmc.data import decay_photon_energy -from openmc.deplete import Chain +from openmc.deplete import Chain, Nuclide import openmc.examples import openmc.model import openmc.stats @@ -614,6 +614,35 @@ def test_get_activity(): assert m4.get_activity(units='Ci/m3') == pytest.approx(ci/m3) +def test_get_activity_chain_file(tmp_path): + m = openmc.Material() + m.add_nuclide("H3", 1.0) + m.set_density('g/cm3', 1.0) + + chain = Chain() + h3 = Nuclide("H3") + h3.half_life = 1.0 + chain.add_nuclide(h3) + + atoms_per_bcm = m.get_nuclide_atom_densities()["H3"] + expected = np.log(2.0) * 1e24 * atoms_per_bcm + + assert m.get_activity(chain_file=chain) == pytest.approx(expected) + + chain_path = tmp_path / "chain.xml" + chain.export_to_xml(chain_path) + assert m.get_activity(chain_file=chain_path) == pytest.approx(expected) + + endf_activity = m.get_activity(chain_file=False) + with openmc.config.patch('chain_file', chain_path): + assert m.get_activity() == pytest.approx(expected) + assert m.get_activity(chain_file=False) == pytest.approx(endf_activity) + + stable_chain = Chain() + stable_chain.add_nuclide(Nuclide("H3")) + assert m.get_activity(chain_file=stable_chain) == 0.0 + + def test_get_decay_heat(): # Set chain file for testing openmc.config['chain_file'] = Path(__file__).parents[1] / 'chain_simple.xml' From 243c2495333c4bc15aaa345a2ba33330a66f2caf Mon Sep 17 00:00:00 2001 From: Lewis Gross <43077972+lewisgross1296@users.noreply.github.com> Date: Wed, 15 Jul 2026 08:57:53 -0500 Subject: [PATCH 364/373] normalize new_u after periodic crossing to prevent unnormalized direction (#4015) --- src/boundary_condition.cpp | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/boundary_condition.cpp b/src/boundary_condition.cpp index 5bbda4830..d166f1247 100644 --- a/src/boundary_condition.cpp +++ b/src/boundary_condition.cpp @@ -38,6 +38,9 @@ void VacuumBC::handle_particle(Particle& p, const Surface& surf) const void ReflectiveBC::handle_particle(Particle& p, const Surface& surf) const { Direction u = surf.reflect(p.r(), p.u(), &p); + + // normalize reflected u to ensure no floating point error leads to + // unnormalized directions u /= u.norm(); // Handle the effects of the surface albedo on the particle's weight. @@ -53,6 +56,9 @@ void ReflectiveBC::handle_particle(Particle& p, const Surface& surf) const void WhiteBC::handle_particle(Particle& p, const Surface& surf) const { Direction u = surf.diffuse_reflect(p.r(), p.u(), p.current_seed()); + + // normalize outgoing u to ensure no floating point error leads to + // unnormalized directions u /= u.norm(); // Handle the effects of the surface albedo on the particle's weight. @@ -241,6 +247,10 @@ void RotationalPeriodicBC::handle_particle( new_u[axis_1_idx_] = cos_theta * u[axis_1_idx_] - sin_theta * u[axis_2_idx_]; new_u[axis_2_idx_] = sin_theta * u[axis_1_idx_] + cos_theta * u[axis_2_idx_]; + // normalize new_u to ensure no floating point error leads to unnormalized + // directions + new_u /= new_u.norm(); + // Handle the effects of the surface albedo on the particle's weight. BoundaryCondition::handle_albedo(p, surf); From 16cde42ff4a9261c0f4c76b10d64f1d8906bef0d Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Wed, 15 Jul 2026 16:00:42 -0500 Subject: [PATCH 365/373] Enable parent-nuclide tally breakdowns in R2S calculations (#4013) Co-authored-by: GuySten <62616591+GuySten@users.noreply.github.com> --- docs/source/usersguide/decay_sources.rst | 24 ++- openmc/deplete/r2s.py | 183 +++++++++++++++++------ tests/unit_tests/test_r2s.py | 120 ++++++++++++++- 3 files changed, 273 insertions(+), 54 deletions(-) diff --git a/docs/source/usersguide/decay_sources.rst b/docs/source/usersguide/decay_sources.rst index 21981fdaa..19f1e5d5f 100644 --- a/docs/source/usersguide/decay_sources.rst +++ b/docs/source/usersguide/decay_sources.rst @@ -132,8 +132,9 @@ can be run:: r2s.run(timesteps, source_rates, bounding_boxes=bounding_boxes) If not specified otherwise, a photon transport calculation is run at each time -in the depletion schedule. That means in the case above, we would see three -photon transport calculations. To specify specific times at which photon +in the depletion schedule for which a decay photon source exists. Times without +a decay photon source, such as the initial state of a model containing only +stable nuclides, are omitted. To specify particular times at which photon transport calculations should be run, pass the ``photon_time_indices`` argument. For example, if we wanted to run a photon transport calculation only on the last time (after the 5 hour decay), we would run:: @@ -141,6 +142,19 @@ time (after the 5 hour decay), we would run:: r2s.run(timesteps, source_rates, bounding_boxes=bounding_boxes, photon_time_indices=[2]) +To attribute photon tally results to their parent radionuclides, set +``by_parent_nuclide=True``. This automatically adds a +:class:`openmc.ParentNuclideFilter` to every photon tally that does not already +have one. The filter bins are the union of radionuclides contributing to the +prepared decay photon sources. The resulting bins can be used directly when +inspecting the tally results:: + + r2s.run(timesteps, source_rates, bounding_boxes=bounding_boxes, + photon_time_indices=[2], by_parent_nuclide=True) + + photon_tally = r2s.results['photon_tallies'][2][0] + tally_by_parent = photon_tally.get_pandas_dataframe() + After an R2S calculation has been run, the :class:`~openmc.deplete.R2SManager` instance will have a ``results`` dictionary that allows you to directly access results from each of the steps. It will also write out all the output files into @@ -148,12 +162,13 @@ a directory that is named "r2s_/". The ``output_dir`` argument to the :meth:`~openmc.deplete.R2SManager.run` method enables you to override the default output directory name if desired. -The :meth:`~openmc.deplete.R2SManager.run` method actually runs three +The :meth:`~openmc.deplete.R2SManager.run` method actually runs four lower-level methods under the hood:: r2s.step1_neutron_transport(...) r2s.step2_activation(...) - r2s.step3_photon_transport(...) + r2s.step3_photon_source(...) + r2s.step4_photon_transport(...) For users looking for more control over the calculation, these lower-level methods can be used in lieu of the :meth:`openmc.deplete.R2SManager.run` method. @@ -255,4 +270,3 @@ relevant tallies. This can be done with the aid of the # Apply time correction factors tally = d1s.apply_time_correction(dose_tally, factors, time_index) - diff --git a/openmc/deplete/r2s.py b/openmc/deplete/r2s.py index d41e230ee..6c19531e7 100644 --- a/openmc/deplete/r2s.py +++ b/openmc/deplete/r2s.py @@ -4,6 +4,7 @@ from contextlib import nullcontext import copy from datetime import datetime import json +from numbers import Integral from pathlib import Path import numpy as np @@ -156,6 +157,7 @@ class R2SManager: mat_vol_kwargs: dict | None = None, run_kwargs: dict | None = None, operator_kwargs: dict | None = None, + by_parent_nuclide: bool = False, ): """Run the R2S calculation. @@ -179,7 +181,7 @@ class R2SManager: timesteps. For example, if two timesteps are specified, the array of times would contain three entries, and [2] would indicate computing photon results at the last time. A value of None indicates to run - photon transport for each time. + photon transport at each time that has a decay photon source. output_dir : PathLike, optional Path to directory where R2S calculation outputs will be saved. If not provided, a timestamped directory 'r2s_YYYY-MM-DDTHH-MM-SS' is @@ -207,6 +209,11 @@ class R2SManager: operator_kwargs : dict, optional Additional keyword arguments passed to :class:`openmc.deplete.IndependentOperator`. + by_parent_nuclide : bool, optional + Whether to score photon tallies separately for each parent + radionuclide. A :class:`~openmc.ParentNuclideFilter` is added to + tallies that do not already contain one, with bins determined from + the prepared decay photon sources. Returns ------- @@ -256,9 +263,13 @@ class R2SManager: timesteps, source_rates, timestep_units, output_dir / 'activation', operator_kwargs=operator_kwargs ) - self.step3_photon_transport( + self.step3_photon_source( photon_time_indices, bounding_boxes, output_dir / 'photon_transport', - mat_vol_kwargs=mat_vol_kwargs, run_kwargs=run_kwargs + mat_vol_kwargs=mat_vol_kwargs, + ) + self.step4_photon_transport( + output_dir / 'photon_transport', run_kwargs=run_kwargs, + by_parent_nuclide=by_parent_nuclide, ) return output_dir @@ -438,23 +449,20 @@ class R2SManager: # Get depletion results self.results['depletion_results'] = Results(output_path) - def step3_photon_transport( + def step3_photon_source( self, time_indices: Sequence[int] | None = None, bounding_boxes: dict[int, openmc.BoundingBox] | None = None, output_dir: PathLike = 'photon_transport', mat_vol_kwargs: dict | None = None, - run_kwargs: dict | None = None, ): - """Run the photon transport step. + """Create decay photon sources. - This step performs photon transport calculations using decay photon - sources created from the activated materials. For each specified time, - it creates appropriate photon sources and runs a transport calculation. - In mesh-based mode, the sources are created using the mesh material - volumes, while in cell-based mode, they are created using bounding boxes - for each cell. This step will populate the 'photon_tallies' key in the - results dictionary. + This step creates decay photon sources from the activated materials for + each specified time. In mesh-based mode, the sources are created using + mesh material volumes, while in cell-based mode, they are created using + bounding boxes for each cell. This step will populate the + 'photon_sources' key in the results dictionary. Parameters ---------- @@ -464,40 +472,54 @@ class R2SManager: timesteps. For example, if two timesteps are specified, the array of times would contain three entries, and [2] would indicate computing photon results at the last time. A value of None indicates to run - photon transport for each time. + photon transport at each time that has a decay photon source. bounding_boxes : dict[int, openmc.BoundingBox], optional Dictionary mapping cell IDs to bounding boxes used for spatial source sampling in cell-based R2S calculations. Required if method is 'cell-based'. output_dir : PathLike, optional - Path to directory where photon transport outputs will be saved. + Path to directory where photon source outputs will be saved. mat_vol_kwargs : dict, optional Additional keyword arguments passed to :meth:`openmc.MeshBase.material_volumes`. - run_kwargs : dict, optional - Additional keyword arguments passed to :meth:`openmc.Model.run` - during the photon transport step. By default, output is disabled. """ + # Do not retain sources from an earlier successful call if this source + # preparation attempt fails. + self.results.pop('photon_sources', None) + # TODO: Automatically determine bounding box for each cell if bounding_boxes is None and self.method == 'cell-based': raise ValueError("bounding_boxes must be provided for cell-based " "R2S calculations.") - # Set default run arguments if not provided - if run_kwargs is None: - run_kwargs = {} - run_kwargs.setdefault('output', False) - - # Write out JSON file with tally IDs that can be used for loading - # results output_dir = Path(output_dir) output_dir.mkdir(parents=True, exist_ok=True) - # Get default time indices if not provided + # Determine and validate time indices before preparing source data. + n_steps = len(self.results['depletion_results']) + implicit_time_indices = time_indices is None if time_indices is None: - n_steps = len(self.results['depletion_results']) time_indices = list(range(n_steps)) + else: + time_indices = list(time_indices) + if not time_indices: + raise ValueError('time_indices must contain at least one index') + + normalized_indices = [] + for index in time_indices: + if isinstance(index, bool) or not isinstance(index, Integral): + raise TypeError('time_indices must contain only integers') + index = int(index) + if index < -n_steps or index >= n_steps: + raise IndexError( + f'Photon time index {index} is out of range for ' + f'{n_steps} depletion results') + normalized_index = index % n_steps + normalized_indices.append(normalized_index) + + # Remove duplicates while preserving order + time_indices = list(dict.fromkeys(normalized_indices)) # Check whether the photon model is different neutron_univ = self.neutron_model.geometry.root_universe @@ -523,13 +545,6 @@ class R2SManager: self.results['mesh_material_volumes_photon'] = photon_mmv_list - if comm.rank == 0: - tally_ids = [tally.id for tally in self.photon_model.tallies] - with open(output_dir / 'tally_ids.json', 'w') as f: - json.dump(tally_ids, f) - - self.results['photon_tallies'] = {} - # Get dictionary of cells in the photon model if different_photon_model: photon_cells = self.photon_model.geometry.get_all_cells() @@ -547,16 +562,100 @@ class R2SManager: continue work_items.append((cell, original_mat, bounding_boxes[cell.id])) - # Ensure photon transport is enabled in settings + # Create decay photon sources for each time index + photon_sources = { + time_index: self._create_photon_sources(time_index, work_items) + for time_index in time_indices + } + + # Determine if any times have no decay photon sources. If the user + # didn't specify any specific time indices, remove those times from the + # photon_sources dictionary. If the user did specify time indices, raise + # an error if any of those times have no decay photon sources. + empty_indices = [ + time_index for time_index, sources in photon_sources.items() + if not sources + ] + if implicit_time_indices: + for time_index in empty_indices: + del photon_sources[time_index] + if not photon_sources: + raise RuntimeError( + 'No decay photon sources were found at any depletion time') + elif empty_indices: + indices = ', '.join(str(index) for index in empty_indices) + raise RuntimeError( + f'No decay photon source was found for requested time ' + f'indices: {indices}') + + self.results['photon_sources'] = photon_sources + + def step4_photon_transport( + self, + output_dir: PathLike = 'photon_transport', + run_kwargs: dict | None = None, + by_parent_nuclide: bool = False, + ): + """Run photon transport using prepared decay photon sources. + + This step runs a photon transport calculation for each source list + created by :meth:`step3_photon_source`. It will populate the + 'photon_tallies' key in the results dictionary. + + Parameters + ---------- + output_dir : PathLike, optional + Path to directory where photon transport outputs will be saved. + run_kwargs : dict, optional + Additional keyword arguments passed to :meth:`openmc.Model.run`. + By default, output is disabled. + by_parent_nuclide : bool, optional + Whether to score photon tallies separately for each parent + radionuclide. A :class:`~openmc.ParentNuclideFilter` is added to + tallies that do not already contain one, with bins determined from + the prepared decay photon sources. + """ + if 'photon_sources' not in self.results: + raise RuntimeError( + 'Photon sources must be created with step3_photon_source ' + 'before running photon transport.') + photon_sources = self.results['photon_sources'] + if not photon_sources: + raise RuntimeError( + 'No decay photon sources are available for transport') + + if by_parent_nuclide: + radionuclides = sorted({ + nuclide + for sources in photon_sources.values() + for source in sources + for nuclide in source.energy.nuclides + }) + + if radionuclides: + parent_filter = openmc.ParentNuclideFilter(radionuclides) + for tally in self.photon_model.tallies: + if not tally.contains_filter(openmc.ParentNuclideFilter): + tally.filters.append(parent_filter) + + if run_kwargs is None: + run_kwargs = {} + run_kwargs.setdefault('output', False) + + output_dir = Path(output_dir) + output_dir.mkdir(parents=True, exist_ok=True) + + if comm.rank == 0: + tally_ids = [tally.id for tally in self.photon_model.tallies] + with open(output_dir / 'tally_ids.json', 'w') as f: + json.dump(tally_ids, f) + + self.results['photon_tallies'] = {} + + # Ensure photon transport is enabled in settings. self.photon_model.settings.photon_transport = True - for time_index in time_indices: - # Convert time_index (which may be negative) to a normal index - if time_index < 0: - time_index += len(self.results['depletion_results']) - - # Build decay photon sources and assign to the photon model - sources = self._create_photon_sources(time_index, work_items) + for time_index, sources in photon_sources.items(): self.photon_model.settings.source = sources # Run photon transport calculation diff --git a/tests/unit_tests/test_r2s.py b/tests/unit_tests/test_r2s.py index 266bd4976..5e617919d 100644 --- a/tests/unit_tests/test_r2s.py +++ b/tests/unit_tests/test_r2s.py @@ -33,8 +33,8 @@ def simple_model_and_mesh(): # Simple settings with a point source settings = openmc.Settings() - settings.batches = 10 - settings.particles = 1000 + settings.batches = 2 + settings.particles = 250 settings.run_mode = 'fixed source' settings.source = openmc.IndependentSource() model = openmc.Model(geometry, settings=settings) @@ -46,6 +46,16 @@ def simple_model_and_mesh(): return model, (c1, c2), mesh +@pytest.fixture +def source_stage_manager(simple_model_and_mesh): + model, (c1, c2), _ = simple_model_and_mesh + r2s = R2SManager(model, [c1, c2]) + r2s.results['depletion_results'] = [None, None] + r2s.results['activation_materials'] = [c1.fill, c2.fill] + bounding_boxes = {c1.id: c1.bounding_box, c2.id: c2.bounding_box} + return r2s, bounding_boxes + + def test_r2s_mesh_expected_output(simple_model_and_mesh, tmp_path): model, (c1, c2), mesh = simple_model_and_mesh @@ -59,9 +69,9 @@ def test_r2s_mesh_expected_output(simple_model_and_mesh, tmp_path): outdir = r2s.run( timesteps=[(1.0, 'd')], source_rates=[1.0], - photon_time_indices=[1], output_dir=tmp_path, chain_file=chain, + micro_kwargs={'nuclides': ['Ni58'], 'reactions': ['(n,p)']}, ) # Check directories and files exist @@ -73,7 +83,8 @@ def test_r2s_mesh_expected_output(simple_model_and_mesh, tmp_path): assert (act / 'depletion_results.h5').exists() pt = Path(outdir) / 'photon_transport' assert (pt / 'tally_ids.json').exists() - assert (pt / 'time_1' / 'statepoint.10.h5').exists() + assert not (pt / 'time_0').exists() + assert (pt / 'time_1' / 'statepoint.2.h5').exists() # Basic results structure checks assert len(r2s.results['fluxes']) == 2 @@ -82,6 +93,8 @@ def test_r2s_mesh_expected_output(simple_model_and_mesh, tmp_path): assert len(r2s.results['mesh_material_volumes'][0]) == 2 assert len(r2s.results['activation_materials']) == 2 assert len(r2s.results['depletion_results']) == 2 + assert list(r2s.results['photon_sources']) == [1] + assert r2s.results['photon_sources'][1] # Check activation materials amats = r2s.results['activation_materials'] @@ -125,6 +138,7 @@ def test_r2s_multi_mesh(simple_model_and_mesh, tmp_path): photon_time_indices=[1], output_dir=tmp_path, chain_file=chain, + micro_kwargs={'nuclides': ['Ni58'], 'reactions': ['(n,p)']}, ) # Check that per-mesh MMV files were written @@ -137,7 +151,7 @@ def test_r2s_multi_mesh(simple_model_and_mesh, tmp_path): assert (act / 'depletion_results.h5').exists() pt = Path(outdir) / 'photon_transport' assert (pt / 'tally_ids.json').exists() - assert (pt / 'time_1' / 'statepoint.10.h5').exists() + assert (pt / 'time_1' / 'statepoint.2.h5').exists() # Two meshes, each with 1 element containing both materials → # 2 element-material combinations per mesh, 4 total @@ -167,6 +181,9 @@ def test_r2s_multi_mesh(simple_model_and_mesh, tmp_path): def test_r2s_cell_expected_output(simple_model_and_mesh, tmp_path): model, (c1, c2), _ = simple_model_and_mesh + tally = openmc.Tally() + tally.scores = ['flux'] + model.tallies = [tally] # Use cell-based domains r2s = R2SManager(model, [c1, c2]) @@ -180,9 +197,11 @@ def test_r2s_cell_expected_output(simple_model_and_mesh, tmp_path): timesteps=[(1.0, 'd')], source_rates=[1.0], photon_time_indices=[1], + by_parent_nuclide=True, output_dir=tmp_path, bounding_boxes=bounding_boxes, - chain_file=chain + chain_file=chain, + micro_kwargs={'nuclides': ['Ni58'], 'reactions': ['(n,p)']}, ) # Check directories and files exist @@ -193,13 +212,15 @@ def test_r2s_cell_expected_output(simple_model_and_mesh, tmp_path): assert (act / 'depletion_results.h5').exists() pt = Path(outdir) / 'photon_transport' assert (pt / 'tally_ids.json').exists() - assert (pt / 'time_1' / 'statepoint.10.h5').exists() + assert (pt / 'time_1' / 'statepoint.2.h5').exists() # Basic results structure checks assert len(r2s.results['fluxes']) == 2 assert len(r2s.results['micros']) == 2 assert len(r2s.results['activation_materials']) == 2 assert len(r2s.results['depletion_results']) == 2 + assert r2s.photon_model.tallies[0].contains_filter( + openmc.ParentNuclideFilter) # Check activation materials amats = r2s.results['activation_materials'] @@ -217,3 +238,88 @@ def test_r2s_cell_expected_output(simple_model_and_mesh, tmp_path): assert len(r2s_loaded.results['micros']) == 2 assert len(r2s_loaded.results['activation_materials']) == 2 assert len(r2s_loaded.results['depletion_results']) == 2 + + +def test_step4_requires_photon_sources(simple_model_and_mesh, tmp_path): + model, (c1, c2), _ = simple_model_and_mesh + r2s = R2SManager(model, [c1, c2]) + output_dir = tmp_path / 'photon' + + with pytest.raises(RuntimeError, match='step3_photon_source'): + r2s.step4_photon_transport(output_dir) + + r2s.results['photon_sources'] = {} + with pytest.raises(RuntimeError, match='No decay photon sources'): + r2s.step4_photon_transport(output_dir) + + assert not output_dir.exists() + + +def test_default_photon_times_skip_empty_sources( + source_stage_manager, tmp_path, monkeypatch +): + r2s, bounding_boxes = source_stage_manager + source = object() + sources_by_time = {0: [], 1: [source]} + monkeypatch.setattr( + r2s, '_create_photon_sources', + lambda time_index, work_items: sources_by_time[time_index]) + + r2s.step3_photon_source( + bounding_boxes=bounding_boxes, output_dir=tmp_path) + + assert r2s.results['photon_sources'] == {1: [source]} + + +def test_explicit_empty_photon_source_fails( + source_stage_manager, tmp_path, monkeypatch +): + r2s, bounding_boxes = source_stage_manager + source = object() + sources_by_time = {0: [], 1: [source]} + monkeypatch.setattr( + r2s, '_create_photon_sources', + lambda time_index, work_items: sources_by_time[time_index]) + r2s.results['photon_sources'] = {99: [source]} + + with pytest.raises(RuntimeError, match='requested time indices: 0'): + r2s.step3_photon_source( + [0, 1], bounding_boxes, output_dir=tmp_path) + + assert 'photon_sources' not in r2s.results + + +def test_default_photon_times_require_a_source( + source_stage_manager, tmp_path, monkeypatch +): + r2s, bounding_boxes = source_stage_manager + monkeypatch.setattr( + r2s, '_create_photon_sources', + lambda time_index, work_items: []) + + with pytest.raises(RuntimeError, match='at any depletion time'): + r2s.step3_photon_source( + bounding_boxes=bounding_boxes, output_dir=tmp_path) + + assert 'photon_sources' not in r2s.results + + +@pytest.mark.parametrize( + ('time_indices', 'exception'), + [ + ([], ValueError), + ([2], IndexError), + ([-3], IndexError), + ([1.0], TypeError), + ], +) +def test_photon_time_index_validation( + source_stage_manager, tmp_path, time_indices, exception +): + r2s, bounding_boxes = source_stage_manager + + with pytest.raises(exception): + r2s.step3_photon_source( + time_indices, bounding_boxes, output_dir=tmp_path) + + assert 'photon_sources' not in r2s.results From c55c5788125015bfdb621c5e2a822c037b3f4f41 Mon Sep 17 00:00:00 2001 From: Ethan Peterson Date: Thu, 16 Jul 2026 10:54:56 -0400 Subject: [PATCH 366/373] Native parametric tokamak source (#3999) Co-authored-by: Paul Romano --- docs/source/io_formats/settings.rst | 80 +++- docs/source/pythonapi/base.rst | 1 + docs/source/usersguide/settings.rst | 47 ++ include/openmc/math_functions.h | 14 + include/openmc/source.h | 136 ++++++ openmc/source.py | 430 ++++++++++++++++++- src/distribution.cpp | 11 +- src/math_functions.cpp | 42 ++ src/source.cpp | 474 ++++++++++++++++++++- tests/cpp_unit_tests/test_distribution.cpp | 25 ++ tests/cpp_unit_tests/test_math.cpp | 15 + tests/unit_tests/test_source_tokamak.py | 263 ++++++++++++ 12 files changed, 1524 insertions(+), 14 deletions(-) create mode 100644 tests/unit_tests/test_source_tokamak.py diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index fb0215916..7091757f2 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -777,9 +777,9 @@ attributes/sub-elements: *Default*: 1.0 :type: - Indicator of source type. One of ``independent``, ``file``, ``compiled``, or - ``mesh``. The type of the source will be determined by this attribute if it - is present. + Indicator of source type. One of ``independent``, ``file``, ``compiled``, + ``mesh``, or ``tokamak``. The type of the source will be determined by this + attribute if it is present. :particle: The source particle type, specified as a PDG number or a string alias (e.g., @@ -1015,6 +1015,80 @@ attributes/sub-elements: mesh element and follows the format for :ref:`source_element`. The number of ```` sub-elements should correspond to the number of mesh elements. + For a source with ``type="tokamak"``, the spatial distribution is described by + a Miller-style flux-surface parameterization and the following sub-elements + are used instead of the ``space`` element: + + :major_radius: + The major radius :math:`R_0` of the plasma in [cm]. + + :minor_radius: + The minor radius :math:`a` of the plasma in [cm]. Must be smaller than + ``major_radius``. + + :elongation: + The plasma elongation :math:`\kappa` (must be > 0). + + :triangularity: + The plasma triangularity :math:`\delta` (must be in [-1, 1]). Negative + values describe negative-triangularity plasmas. + + :shafranov_shift: + The Shafranov shift :math:`\Delta` in [cm] (must be >= 0 and less than + ``minor_radius``/2). + + :r_over_a: + A list of normalized minor-radius grid points :math:`r/a`. Must be strictly + increasing, start at 0, and end at 1. + + :emission_density: + A list of neutron emission densities :math:`S(r)` evaluated at each + ``r_over_a`` grid point (arbitrary units, must be non-negative). Only the + shape matters, since the profile is normalized internally. Values are + interpolated linearly between grid points and the profile is refined on an + internal grid for radial sampling. Must have the same length as + ``r_over_a`` and contain at least one positive value. + + :phi_start: + The starting toroidal angle in [rad]. + + *Default*: 0.0 + + :phi_extent: + The toroidal angle extent in [rad]. The source is sampled uniformly in + :math:`[\phi_\text{start},\ \phi_\text{start} + \phi_\text{extent}]`. + + *Default*: :math:`2\pi` + + :n_alpha: + The number of poloidal-angle grid points used to build the sampling CDFs + (must be > 2). Larger values reduce discretization bias; values below 51 + produce a warning. + + *Default*: 101 + + :vertical_shift: + A vertical shift of the plasma center in [cm]. + + *Default*: 0.0 + + :energy: + For a tokamak source, one or more ``energy`` sub-elements specify the + neutron energy distribution(s). Either a single distribution is given (used + at all radii) or exactly one distribution per ``r_over_a`` grid point is + given, in which case the energy is sampled from one of the two + distributions bracketing the sampled radius, selected stochastically with + probability proportional to the proximity of the radius to each grid point + (stochastic interpolation). Each follows the format of a univariate + probability distribution (see :ref:`univariate`). + + :time: + An optional ``time`` sub-element specifying the time distribution of source + particles, following the format of a univariate probability distribution + (see :ref:`univariate`). + + *Default*: particles are born at :math:`t=0` + .. note:: Biased sampling can be applied to the spatial and energy distributions of a source by using the ```` sub-element (see :ref:`univariate` for details on how to specify bias distributions). diff --git a/docs/source/pythonapi/base.rst b/docs/source/pythonapi/base.rst index b3911c8b3..f06a1eba4 100644 --- a/docs/source/pythonapi/base.rst +++ b/docs/source/pythonapi/base.rst @@ -26,6 +26,7 @@ Simulation Settings openmc.FileSource openmc.CompiledSource openmc.MeshSource + openmc.TokamakSource openmc.SourceParticle openmc.VolumeCalculation openmc.Settings diff --git a/docs/source/usersguide/settings.rst b/docs/source/usersguide/settings.rst index e8514b856..6faeb59e1 100644 --- a/docs/source/usersguide/settings.rst +++ b/docs/source/usersguide/settings.rst @@ -291,6 +291,53 @@ example, the following would generate a photon source:: For a full list of all classes related to statistical distributions, see :ref:`pythonapi_stats`. +Tokamak Plasma Sources +---------------------- + +For fusion applications, the :class:`openmc.TokamakSource` class provides a +native parametric neutron source for tokamak plasmas. Rather than specifying +spatial, angular, and energy distributions separately, the source is defined by +the plasma geometry (using a `Miller-style flux-surface parameterization +`_) and a radial emission profile. Source +sites are sampled directly from the plasma volume without rejection. + +The plasma shape is described by the major radius :math:`R_0`, minor radius +:math:`a`, elongation :math:`\kappa`, triangularity :math:`\delta`, and +Shafranov shift :math:`\Delta`. The neutron birth profile is given as an +emission density :math:`S(r/a)` tabulated on a normalized minor-radius grid that +runs from 0 (magnetic axis) to 1 (last closed flux surface); only the shape of +the profile matters, since it is normalized internally. The emission density is +linearly interpolated between the supplied points and refined internally for +radial sampling. For example:: + + import numpy as np + + r_over_a = np.linspace(0.0, 1.0, 50) + emission = (1.0 - r_over_a**2)**2 # peaked on-axis profile + + source = openmc.TokamakSource( + major_radius=620.0, # cm + minor_radius=200.0, # cm + elongation=1.8, + triangularity=0.45, + shafranov_shift=10.0, # cm + r_over_a=r_over_a, + emission_density=emission, + energy=openmc.stats.muir(e0=14.08e6, m_rat=5.0, kt=20000.0), + ) + + settings.source = source + +The ``energy`` argument accepts either a single +:class:`~openmc.stats.Univariate` distribution applied at all radii, or a +sequence with one distribution per ``r_over_a`` grid point to model a +radially-varying neutron spectrum (energies are then sampled by stochastic +interpolation between the two distributions bracketing the sampled radius). A +time distribution can be given with the ``time`` argument; by default, particles +are born at :math:`t=0`. The toroidal extent can be restricted with +``phi_start`` and ``phi_extent`` to model a sector of the plasma, and +``vertical_shift`` translates the plasma center along the z-axis. + File-based Sources ------------------ diff --git a/include/openmc/math_functions.h b/include/openmc/math_functions.h index f322ad28a..d3bccca7b 100644 --- a/include/openmc/math_functions.h +++ b/include/openmc/math_functions.h @@ -213,6 +213,20 @@ double exprel(double x); //! \return log(1+x)/x without loss of precision near 0 double log1prel(double x); +//! Evaluate the cylindrical Bessel function of the first kind J_n(x) +//! +//! Uses std::cyl_bessel_j where available (e.g., libstdc++). On standard +//! library implementations lacking the C++17 special math functions (e.g., +//! libc++ on Apple Clang/LLVM), falls back to the ascending power series, +//! which converges to machine precision for the small arguments (|x| <= 2) +//! used in OpenMC. Unlike std::cyl_bessel_j, negative arguments are handled +//! via the parity relation J_n(-x) = (-1)^n J_n(x). +//! +//! \param n Non-negative integer order of the Bessel function +//! \param x Real argument +//! \return J_n(x) +double cyl_bessel_j(int n, double x); + //! Helper function to get index and interpolation function on an incident //! energy grid //! diff --git a/include/openmc/source.h b/include/openmc/source.h index e307b1ed2..51b54a1d1 100644 --- a/include/openmc/source.h +++ b/include/openmc/source.h @@ -7,9 +7,12 @@ #include #include #include +#include // for pair #include "pugixml.hpp" +#include "openmc/array.h" +#include "openmc/distribution.h" #include "openmc/distribution_multi.h" #include "openmc/distribution_spatial.h" #include "openmc/memory.h" @@ -260,6 +263,139 @@ private: vector> sources_; //!< Source distributions }; +//============================================================================== +//! Parametric tokamak plasma neutron source +//! +//! This source samples neutron positions from a tokamak plasma geometry using +//! Miller-style flux surface parameterization with user-specified emission +//! profiles and energy distributions. +//! +//! Flux surface parameterization: +//! R = R0 + r*cos(alpha + delta*sin(alpha)) + Delta*(1 - (r/a)^2) +//! Z = kappa * r * sin(alpha) +//! +//! The sampling algorithm: +//! 1. Sample minor radius r from precomputed CDF of S(r) * Jacobian +//! 2. Sample poloidal angle alpha from conditional P(alpha|r) using mixture +//! of precomputed CDFs weighted by functions of r +//! 3. Sample energy and time from user-provided distribution(s) +//! 4. Sample isotropic direction +//! 5. Sample toroidal angle phi uniformly in [phi_start, phi_start + +//! phi_extent] +//! 6. Transform (r, alpha, phi) to Cartesian (x, y, z), applying the optional +//! vertical shift of the plasma center +//! +//! The user provides the emission density S(r) directly (e.g., from transport +//! codes like TRANSP, ASTRA, etc.), allowing full flexibility in reaction +//! physics calculations. S(r) is a profile in arbitrary units sampled on the +//! r_over_a grid; only its shape matters, since it is normalized internally. +//! Energy distributions can be specified as either a single distribution for +//! all r, or one distribution per radial point. +//============================================================================== + +class TokamakSource : public Source { +public: + // Constructors + explicit TokamakSource(pugi::xml_node node); + + //! Sample from the tokamak source distribution + //! \param[inout] seed Pseudorandom seed pointer + //! \return Sampled site + SourceSite sample(uint64_t* seed) const override; + +private: + //========================================================================== + // Private methods + + //! Precompute data structures for efficient sampling + void precompute_sampling_distributions(); + + //! Sample minor radius from marginal CDF + //! \param seed Pseudorandom seed pointer + //! \return Sampled r/a value + double sample_r_over_a(uint64_t* seed) const; + + //! Sample poloidal angle given r using mixture of precomputed CDFs + //! \param r_norm Normalized minor radius r/a + //! \param seed Pseudorandom seed pointer + //! \return Sampled poloidal angle alpha [rad] + double sample_poloidal_angle(double r_norm, uint64_t* seed) const; + + //! Compute the k-th mixture weight w_k(r) * I_hat_k for poloidal sampling + //! \param k Basis function index (0-5) + //! \param r Normalized minor radius r/a + //! \return Mixture weight for component k + double mixture_weight(int k, double r) const; + + //! Sample energy from the distribution(s) + //! \param r_norm Normalized minor radius r/a (for distribution selection) + //! \param seed Pseudorandom seed pointer + //! \return (Sampled energy [eV], importance weight) + std::pair sample_energy(double r_norm, uint64_t* seed) const; + + //! Transform from flux coordinates (r, alpha, phi) to Cartesian (x, y, z) + //! \param r Minor radius [cm] + //! \param alpha Poloidal angle [rad] + //! \param phi Toroidal angle [rad] + //! \return Position in Cartesian coordinates [cm] + Position flux_to_cartesian(double r, double alpha, double phi) const; + + //========================================================================== + // Data members + + // Emission profile (input) + vector r_over_a_; //!< Normalized minor radius grid points + vector emission_density_; //!< Emission density S(r) at grid points + + // Energy distribution(s): either 1 for all r, or one per r point + vector> energy_dists_; + + // Time distribution (defaults to a delta distribution at t=0) + UPtrDist time_; + + // Angular distribution (isotropic) + UPtrAngle angle_; + + // Tokamak geometry parameters + double major_radius_; //!< Major radius R0 [cm] + double minor_radius_; //!< Minor radius a [cm] + double elongation_; //!< Elongation kappa + double triangularity_; //!< Triangularity delta + double shafranov_shift_; //!< Shafranov shift Delta [cm] + double vertical_shift_; //!< Vertical shift of plasma center [cm] + + // Normalized geometry parameters (precomputed for efficiency) + double epsilon_; //!< Inverse aspect ratio a/R0 + double delta_tilde_; //!< Normalized Shafranov shift Delta/a + + // Toroidal angle bounds + double phi_start_; //!< Starting toroidal angle [rad] + double phi_extent_; //!< Toroidal angle extent [rad] + + // Precomputed distribution for radial sampling + unique_ptr radial_dist_; + + // Coefficients of the radial geometric polynomial: A*r - B*r^2 - C*r^3 + // Also used as the analytical normalization for poloidal mixture weights + double radial_poly_a_; //!< 1 + ε·Δ̃ + double radial_poly_b_; //!< (3/8)·c₁·ε + double radial_poly_c_; //!< 2·ε·Δ̃ + + // Precomputed Bernstein basis functions for poloidal angle sampling. + // Using the factorization f(r_tilde, alpha) = R_tilde x J_tilde where: + // R_tilde = b0*(1-r)^2 + 2*b1*r*(1-r) + b2*r^2 (Bernstein quadratic) + // J_tilde = b3*(1-r) + b4*r (Bernstein linear) + // The product gives 6 non-negative basis functions g_k(alpha) with + // weights w_k(r_tilde) that are products of Bernstein polynomials. + // Distributions are tabulated on [0, pi] exploiting up-down symmetry. + static constexpr int N_POLOIDAL_BASIS = 6; //!< Number of basis functions + int n_alpha_; //!< Number of poloidal angle grid points + array, N_POLOIDAL_BASIS> + poloidal_dists_; //!< Distributions for each basis function g_k(alpha) + array + poloidal_integrals_; //!< Integrals of g_k(alpha) over [0, pi] +}; + //============================================================================== // Functions //============================================================================== diff --git a/openmc/source.py b/openmc/source.py index a11cfd6c8..5947540d6 100644 --- a/openmc/source.py +++ b/openmc/source.py @@ -1,7 +1,7 @@ from __future__ import annotations from abc import ABC, abstractmethod from collections.abc import Iterable, Sequence -from numbers import Real +from numbers import Integral, Real from pathlib import Path import warnings from typing import Any @@ -46,7 +46,7 @@ class SourceBase(ABC): Attributes ---------- - type : {'independent', 'file', 'compiled', 'mesh'} + type : {'independent', 'file', 'compiled', 'mesh', 'tokamak'} Indicator of source type. strength : float Strength of the source @@ -203,6 +203,8 @@ class SourceBase(ABC): return FileSource.from_xml_element(elem) elif source_type == 'mesh': return MeshSource.from_xml_element(elem, meshes) + elif source_type == 'tokamak': + return TokamakSource.from_xml_element(elem) else: raise ValueError( f'Source type {source_type} is not recognized') @@ -896,6 +898,430 @@ class FileSource(SourceBase): return cls(**kwargs) +class TokamakSource(SourceBase): + r"""A source representing neutron emission from a tokamak plasma. + + This source samples neutron positions from a tokamak plasma geometry using + Miller-style flux surface parameterization. The user provides an emission + profile S(r/a) as a function of normalized minor radius, along with one or + more energy distributions. + + The flux surface parameterization is + + .. math:: + + \begin{aligned} + R &= R_0 + r \cos\left(\alpha + \delta \sin\alpha\right) + + \Delta \left[1 - \left(\frac{r}{a}\right)^2\right] \\ + Z &= Z_\mathrm{shift} + \kappa r \sin\alpha + \end{aligned} + + where :math:`R_0` is major radius, :math:`a` is minor radius, + :math:`\kappa` is elongation, :math:`\delta` is triangularity, + :math:`\Delta` is the Shafranov shift, and :math:`Z_\mathrm{shift}` is + the vertical shift. + + .. versionadded:: 0.15.4 + + Parameters + ---------- + major_radius : float + Major radius R0 in [cm] + minor_radius : float + Minor radius a in [cm] + elongation : float + Plasma elongation κ (must be > 0) + triangularity : float + Plasma triangularity δ (must be in [-1, 1]) + shafranov_shift : float + Shafranov shift Δ in [cm] (must be >= 0 and < a/2) + r_over_a : numpy.ndarray + Normalized minor radius grid points, must start at 0 and end at 1 + emission_density : numpy.ndarray + Emission density S(r) at each r/a point (arbitrary units, must be >= 0). + Values are linearly interpolated between grid points and refined on an + internal grid for radial sampling. Must have the same length as + ``r_over_a`` and contain at least one positive value. + energy : openmc.stats.Univariate or Sequence[openmc.stats.Univariate] + Energy distribution(s). Either a single distribution used at all radii, + or one distribution per ``r_over_a`` grid point. When one distribution + per grid point is given, the energy of a sampled particle is drawn from + one of the two distributions bracketing its sampled radius, selected + stochastically with probability proportional to the proximity of the + radius to each grid point (stochastic interpolation). + time : openmc.stats.Univariate, optional + Time distribution of the source. If None, particles are born at + :math:`t=0`, matching the default behavior of + :class:`openmc.IndependentSource`. + phi_start : float + Starting toroidal angle in [rad] (default: 0) + phi_extent : float + Toroidal angle extent in [rad] (default: 2π) + n_alpha : int + Number of poloidal angle grid points for CDF sampling (default: 101) + vertical_shift : float + Vertical shift of the plasma center in [cm] (default: 0) + strength : float + Strength of the source (default: 1.0) + constraints : dict + Constraints on sampled source particles. See :class:`SourceBase` for + valid keys and values. + + Attributes + ---------- + major_radius : float + Major radius R0 in [cm] + minor_radius : float + Minor radius a in [cm] + elongation : float + Plasma elongation κ + triangularity : float + Plasma triangularity δ + shafranov_shift : float + Shafranov shift Δ in [cm] + r_over_a : numpy.ndarray + Normalized minor radius grid points + emission_density : numpy.ndarray + Emission density S(r) at each r/a point + energy : list of openmc.stats.Univariate + Energy distribution(s) + time : openmc.stats.Univariate or None + Time distribution of the source + phi_start : float + Starting toroidal angle in [rad] + phi_extent : float + Toroidal angle extent in [rad] + n_alpha : int + Number of poloidal angle grid points + vertical_shift : float + Vertical shift of the plasma center in [cm] + strength : float + Strength of the source + type : str + Indicator of source type: 'tokamak' + constraints : dict + Constraints on sampled source particles + + """ + + def __init__( + self, + major_radius: float, + minor_radius: float, + elongation: float, + triangularity: float, + shafranov_shift: float, + r_over_a: Sequence[float], + emission_density: Sequence[float], + energy: Univariate | Sequence[Univariate], + time: Univariate | None = None, + phi_start: float = 0.0, + phi_extent: float = 2.0 * np.pi, + n_alpha: int = 101, + vertical_shift: float = 0.0, + strength: float = 1.0, + constraints: dict[str, Any] | None = None + ): + super().__init__(strength=strength, constraints=constraints) + self.major_radius = major_radius + self.minor_radius = minor_radius + self.elongation = elongation + self.triangularity = triangularity + self.shafranov_shift = shafranov_shift + self.r_over_a = r_over_a + self.emission_density = emission_density + self.phi_start = phi_start + self.phi_extent = phi_extent + self.n_alpha = n_alpha + self.vertical_shift = vertical_shift + self.energy = energy + self.time = time + + self._validate() + + def _validate(self): + """Validate relationships between tokamak source parameters.""" + if self.minor_radius >= self.major_radius: + raise ValueError( + f"minor_radius ({self.minor_radius}) must be smaller than " + f"major_radius ({self.major_radius})") + if self.shafranov_shift >= 0.5 * self.minor_radius: + raise ValueError( + f"shafranov_shift ({self.shafranov_shift}) must be smaller " + f"than half the minor_radius ({0.5 * self.minor_radius})") + if len(self.emission_density) != len(self.r_over_a): + raise ValueError( + f"emission_density (length {len(self.emission_density)}) must " + f"have the same length as r_over_a (length {len(self.r_over_a)})") + if not np.any(self.emission_density > 0.0): + raise ValueError("emission_density must contain a positive value") + if len(self.energy) not in (1, len(self.r_over_a)): + raise ValueError( + f"Number of energy distributions ({len(self.energy)}) must be " + f"either 1 or equal to the number of r_over_a grid points " + f"({len(self.r_over_a)})") + + @property + def type(self) -> str: + return "tokamak" + + @property + def major_radius(self) -> float: + return self._major_radius + + @major_radius.setter + def major_radius(self, value: float): + cv.check_type('major radius', value, Real) + cv.check_greater_than('major radius', value, 0.0) + self._major_radius = value + + @property + def minor_radius(self) -> float: + return self._minor_radius + + @minor_radius.setter + def minor_radius(self, value: float): + cv.check_type('minor radius', value, Real) + cv.check_greater_than('minor radius', value, 0.0) + self._minor_radius = value + + @property + def elongation(self) -> float: + return self._elongation + + @elongation.setter + def elongation(self, value: float): + cv.check_type('elongation', value, Real) + cv.check_greater_than('elongation', value, 0.0) + self._elongation = value + + @property + def triangularity(self) -> float: + return self._triangularity + + @triangularity.setter + def triangularity(self, value: float): + cv.check_type('triangularity', value, Real) + cv.check_greater_than('triangularity', value, -1.0, equality=True) + cv.check_less_than('triangularity', value, 1.0, equality=True) + self._triangularity = value + + @property + def shafranov_shift(self) -> float: + return self._shafranov_shift + + @shafranov_shift.setter + def shafranov_shift(self, value: float): + cv.check_type('Shafranov shift', value, Real) + cv.check_greater_than('Shafranov shift', value, 0.0, equality=True) + self._shafranov_shift = value + + @property + def r_over_a(self) -> np.ndarray: + return self._r_over_a + + @r_over_a.setter + def r_over_a(self, value: Sequence[float]): + value = np.asarray(value, dtype=float) + if value.ndim != 1 or len(value) < 2: + raise ValueError("r_over_a must be a 1-D array with at least 2 points") + if value[0] != 0.0: + raise ValueError("r_over_a must start at 0") + if value[-1] != 1.0: + raise ValueError("r_over_a must end at 1") + if not np.all(np.diff(value) > 0): + raise ValueError("r_over_a must be strictly increasing") + self._r_over_a = value + + @property + def emission_density(self) -> np.ndarray: + return self._emission_density + + @emission_density.setter + def emission_density(self, value: Sequence[float]): + value = np.asarray(value, dtype=float) + if value.ndim != 1: + raise ValueError("emission_density must be a 1-D array") + if np.any(value < 0): + raise ValueError("emission_density values cannot be negative") + self._emission_density = value + + @property + def energy(self) -> list[Univariate]: + return self._energy + + @energy.setter + def energy(self, value: Univariate | Sequence[Univariate]): + if isinstance(value, Univariate): + self._energy = [value] + else: + cv.check_iterable_type('energy distributions', value, Univariate) + self._energy = list(value) + + @property + def time(self) -> Univariate | None: + return self._time + + @time.setter + def time(self, value: Univariate | None): + if value is not None: + cv.check_type('time distribution', value, Univariate) + self._time = value + + @property + def phi_start(self) -> float: + return self._phi_start + + @phi_start.setter + def phi_start(self, value: float): + cv.check_type('phi_start', value, Real) + self._phi_start = value + + @property + def phi_extent(self) -> float: + return self._phi_extent + + @phi_extent.setter + def phi_extent(self, value: float): + cv.check_type('phi_extent', value, Real) + cv.check_greater_than('phi_extent', value, 0.0) + cv.check_less_than('phi_extent', value, 2.0 * np.pi, equality=True) + self._phi_extent = value + + @property + def n_alpha(self) -> int: + return self._n_alpha + + @n_alpha.setter + def n_alpha(self, value: int): + cv.check_type('n_alpha', value, Integral) + cv.check_greater_than('n_alpha', value, 2) + if value < 51: + warnings.warn( + "n_alpha values below 51 may introduce noticeable " + "discretization bias in tokamak source sampling", stacklevel=2) + self._n_alpha = value + + @property + def vertical_shift(self) -> float: + return self._vertical_shift + + @vertical_shift.setter + def vertical_shift(self, value: float): + cv.check_type('vertical shift', value, Real) + self._vertical_shift = value + + def populate_xml_element(self, element): + """Add necessary tokamak source information to an XML element + + Returns + ------- + element : lxml.etree._Element + XML element containing source data + + """ + self._validate() + + # Geometry parameters + ET.SubElement(element, "major_radius").text = str(self.major_radius) + ET.SubElement(element, "minor_radius").text = str(self.minor_radius) + ET.SubElement(element, "elongation").text = str(self.elongation) + ET.SubElement(element, "triangularity").text = str(self.triangularity) + ET.SubElement(element, "shafranov_shift").text = str(self.shafranov_shift) + + # Toroidal angle bounds + ET.SubElement(element, "phi_start").text = str(self.phi_start) + ET.SubElement(element, "phi_extent").text = str(self.phi_extent) + + # Poloidal sampling resolution + ET.SubElement(element, "n_alpha").text = str(self.n_alpha) + + # Vertical shift + if self.vertical_shift != 0.0: + ET.SubElement(element, "vertical_shift").text = str(self.vertical_shift) + + # Emission profile + ET.SubElement(element, "r_over_a").text = ' '.join(str(r) for r in self.r_over_a) + ET.SubElement(element, "emission_density").text = ' '.join(str(s) for s in self.emission_density) + + # Energy distribution(s) + for dist in self.energy: + element.append(dist.to_xml_element('energy')) + + # Time distribution + if self.time is not None: + element.append(self.time.to_xml_element('time')) + + @classmethod + def from_xml_element(cls, elem: ET.Element) -> TokamakSource: + """Generate tokamak source from an XML element + + Parameters + ---------- + elem : lxml.etree._Element + XML element + + Returns + ------- + openmc.TokamakSource + Source generated from XML element + + """ + # Read geometry parameters + major_radius = float(get_text(elem, 'major_radius')) + minor_radius = float(get_text(elem, 'minor_radius')) + elongation = float(get_text(elem, 'elongation')) + triangularity = float(get_text(elem, 'triangularity')) + shafranov_shift = float(get_text(elem, 'shafranov_shift')) + + # Read optional parameters + phi_start_text = get_text(elem, 'phi_start') + phi_start = float(phi_start_text) if phi_start_text else 0.0 + + phi_extent_text = get_text(elem, 'phi_extent') + phi_extent = float(phi_extent_text) if phi_extent_text else 2.0 * np.pi + + n_alpha_text = get_text(elem, 'n_alpha') + n_alpha = int(n_alpha_text) if n_alpha_text else 101 + + vertical_shift_text = get_text(elem, 'vertical_shift') + vertical_shift = float(vertical_shift_text) if vertical_shift_text else 0.0 + + # Read emission profile + r_over_a = np.array([float(x) for x in get_text(elem, 'r_over_a').split()]) + emission_density = np.array([float(x) for x in get_text(elem, 'emission_density').split()]) + + # Read energy distributions + energy = [Univariate.from_xml_element(e) for e in elem.findall('energy')] + if len(energy) == 1: + energy = energy[0] + + # Read time distribution + time_elem = elem.find('time') + time = Univariate.from_xml_element(time_elem) if time_elem is not None else None + + # Read constraints and strength + constraints = cls._get_constraints(elem) + strength_text = get_text(elem, 'strength') + strength = float(strength_text) if strength_text else 1.0 + + return cls( + major_radius=major_radius, + minor_radius=minor_radius, + elongation=elongation, + triangularity=triangularity, + shafranov_shift=shafranov_shift, + r_over_a=r_over_a, + emission_density=emission_density, + energy=energy, + time=time, + phi_start=phi_start, + phi_extent=phi_extent, + n_alpha=n_alpha, + vertical_shift=vertical_shift, + strength=strength, + constraints=constraints + ) class SourceParticle: diff --git a/src/distribution.cpp b/src/distribution.cpp index 7f5b498ad..cbdd13127 100644 --- a/src/distribution.cpp +++ b/src/distribution.cpp @@ -552,14 +552,9 @@ double Tabular::sample_unbiased(uint64_t* seed) const double c = prn(seed); // Find first CDF bin which is above the sampled value - double c_i = c_[0]; - int i; - std::size_t n = c_.size(); - for (i = 0; i < n - 1; ++i) { - if (c <= c_[i + 1]) - break; - c_i = c_[i + 1]; - } + auto c_iter = std::lower_bound(c_.begin() + 1, c_.end(), c); + int i = std::distance(c_.begin(), c_iter) - 1; + double c_i = c_[i]; // Determine bounding PDF values double x_i = x_[i]; diff --git a/src/math_functions.cpp b/src/math_functions.cpp index 3befa8bc2..ddacc2bd9 100644 --- a/src/math_functions.cpp +++ b/src/math_functions.cpp @@ -1,5 +1,7 @@ #include "openmc/math_functions.h" +#include // for numeric_limits + #include "openmc/external/Faddeeva.hh" #include "openmc/constants.h" @@ -944,6 +946,46 @@ double log1prel(double x) } } +double cyl_bessel_j(int n, double x) +{ + // Handle negative arguments via the parity relation + // J_n(-x) = (-1)^n J_n(x); std::cyl_bessel_j has a domain error for x < 0. + double sign = 1.0; + if (x < 0.0) { + x = -x; + if (n % 2 == 1) + sign = -1.0; + } + +#if defined(__cpp_lib_math_special_functions) && \ + __cpp_lib_math_special_functions >= 201603L + return sign * std::cyl_bessel_j(static_cast(n), x); +#else + // Ascending power series (e.g., Abramowitz & Stegun eq. 9.1.10): + // J_n(x) = sum_{m=0}^inf (-1)^m / (m! (m+n)!) * (x/2)^(2m+n) + // The term ratio is -(x/2)^2 / (m*(m+n)), so for |x| <= 2 the series + // converges to machine precision within ~20 terms. + double half_x = 0.5 * x; + + // First term: (x/2)^n / n! + double term = 1.0; + for (int k = 1; k <= n; ++k) { + term *= half_x / k; + } + + double sum = term; + double neg_half_x_sq = -half_x * half_x; + for (int m = 1; m <= 50; ++m) { + term *= neg_half_x_sq / (m * (m + n)); + sum += term; + if (std::abs(term) <= + std::numeric_limits::epsilon() * std::abs(sum)) + break; + } + return sign * sum; +#endif +} + // Helper function to get index and interpolation function on an incident energy // grid void get_energy_index( diff --git a/src/source.cpp b/src/source.cpp index 1e783b623..12bbdf84e 100644 --- a/src/source.cpp +++ b/src/source.cpp @@ -4,7 +4,9 @@ #define HAS_DYNAMIC_LINKING #endif -#include // for move +#include // for max +#include // for sin, cos, abs +#include // for move #ifdef HAS_DYNAMIC_LINKING #include // for dlopen, dlsym, dlclose, dlerror @@ -16,17 +18,20 @@ #include "openmc/bank.h" #include "openmc/capi.h" #include "openmc/cell.h" +#include "openmc/constants.h" #include "openmc/container_util.h" #include "openmc/error.h" #include "openmc/file_utils.h" #include "openmc/geometry.h" #include "openmc/hdf5_interface.h" #include "openmc/material.h" +#include "openmc/math_functions.h" #include "openmc/mcpl_interface.h" #include "openmc/memory.h" #include "openmc/message_passing.h" #include "openmc/mgxs_interface.h" #include "openmc/nuclide.h" +#include "openmc/random_dist.h" #include "openmc/random_lcg.h" #include "openmc/search.h" #include "openmc/settings.h" @@ -100,6 +105,8 @@ unique_ptr Source::create(pugi::xml_node node) return make_unique(node); } else if (source_type == "mesh") { return make_unique(node); + } else if (source_type == "tokamak") { + return make_unique(node); } else { fatal_error(fmt::format("Invalid source type '{}' found.", source_type)); } @@ -673,6 +680,471 @@ SourceSite MeshSource::sample(uint64_t* seed) const return source(element)->sample_with_constraints(seed); } +//============================================================================== +// TokamakSource implementation +//============================================================================== + +TokamakSource::TokamakSource(pugi::xml_node node) : Source(node) +{ + // Read geometry parameters + major_radius_ = std::stod(get_node_value(node, "major_radius")); + minor_radius_ = std::stod(get_node_value(node, "minor_radius")); + elongation_ = std::stod(get_node_value(node, "elongation")); + triangularity_ = std::stod(get_node_value(node, "triangularity")); + shafranov_shift_ = std::stod(get_node_value(node, "shafranov_shift")); + + // Read optional vertical shift + if (check_for_node(node, "vertical_shift")) { + vertical_shift_ = std::stod(get_node_value(node, "vertical_shift")); + } else { + vertical_shift_ = 0.0; + } + + // Read optional toroidal angle bounds + if (check_for_node(node, "phi_start")) { + phi_start_ = std::stod(get_node_value(node, "phi_start")); + } else { + phi_start_ = 0.0; + } + if (check_for_node(node, "phi_extent")) { + phi_extent_ = std::stod(get_node_value(node, "phi_extent")); + } else { + phi_extent_ = 2.0 * PI; + } + if (check_for_node(node, "n_alpha")) { + n_alpha_ = std::stoi(get_node_value(node, "n_alpha")); + } else { + n_alpha_ = 101; // Default + } + + // Read emission profile + r_over_a_ = get_node_array(node, "r_over_a"); + emission_density_ = get_node_array(node, "emission_density"); + + // Read energy distribution(s) + for (auto energy_node : node.children("energy")) { + energy_dists_.push_back(distribution_from_xml(energy_node)); + } + + // Read optional time distribution; default to a delta distribution at t=0 + // for the same behavior as IndependentSource + if (check_for_node(node, "time")) { + time_ = distribution_from_xml(node.child("time")); + } else { + double T[] {0.0}; + double p[] {1.0}; + time_ = UPtrDist {new Discrete {T, p, 1}}; + } + + // Validate inputs + if (emission_density_.size() != r_over_a_.size()) { + fatal_error("TokamakSource: emission_density and r_over_a must have the " + "same length."); + } + if (r_over_a_.size() < 2) { + fatal_error( + "TokamakSource: At least 2 radial points are required for profiles."); + } + if (r_over_a_.front() != 0.0) { + fatal_error("TokamakSource: r_over_a must start at 0."); + } + if (r_over_a_.back() != 1.0) { + fatal_error("TokamakSource: r_over_a must end at 1."); + } + for (size_t i = 1; i < r_over_a_.size(); ++i) { + if (r_over_a_[i] <= r_over_a_[i - 1]) { + fatal_error("TokamakSource: r_over_a must be strictly increasing."); + } + } + for (size_t i = 0; i < emission_density_.size(); ++i) { + if (emission_density_[i] < 0.0) { + fatal_error("TokamakSource: emission_density values cannot be negative."); + } + } + if (major_radius_ <= 0.0) { + fatal_error("TokamakSource: major_radius must be > 0."); + } + if (minor_radius_ <= 0.0) { + fatal_error("TokamakSource: minor_radius must be > 0."); + } + if (minor_radius_ >= major_radius_) { + fatal_error("TokamakSource: minor_radius must be less than major_radius."); + } + if (elongation_ <= 0.0) { + fatal_error("TokamakSource: elongation must be > 0."); + } + if (triangularity_ < -1.0 || triangularity_ > 1.0) { + fatal_error("TokamakSource: triangularity must be in the range [-1, 1]."); + } + if (shafranov_shift_ < 0.0) { + fatal_error("TokamakSource: shafranov_shift must be >= 0."); + } + if (shafranov_shift_ >= 0.5 * minor_radius_) { + fatal_error("TokamakSource: shafranov_shift must be less than half the " + "minor radius."); + } + if (phi_extent_ <= 0.0 || phi_extent_ > 2.0 * PI) { + fatal_error("TokamakSource: phi_extent must be > 0 and <= 2*pi."); + } + if (n_alpha_ <= 2) { + fatal_error("TokamakSource: n_alpha must be > 2."); + } + if (n_alpha_ < 51) { + warning("TokamakSource: n_alpha values below 51 may introduce noticeable " + "discretization bias in source sampling."); + } + if (energy_dists_.empty()) { + fatal_error("TokamakSource: At least one energy distribution is required."); + } + if (energy_dists_.size() != 1 && energy_dists_.size() != r_over_a_.size()) { + fatal_error("TokamakSource: energy distributions must be either 1 (for all " + "r) or match the number of r_over_a points."); + } + + // Compute normalized geometry parameters + epsilon_ = minor_radius_ / major_radius_; + delta_tilde_ = shafranov_shift_ / minor_radius_; + + // Initialize isotropic angular distribution + angle_ = UPtrAngle {new Isotropic()}; + + precompute_sampling_distributions(); +} + +void TokamakSource::precompute_sampling_distributions() +{ + // Use precomputed normalized geometry parameters + double eps = epsilon_; // Inverse aspect ratio (a/R0) + double Dt = delta_tilde_; // Normalized Shafranov shift (Delta/a) + double delta = triangularity_; + + //========================================================================== + // RADIAL CDF (computed first since it's simpler and sampled first) + //========================================================================== + // The marginal radial PDF is obtained by analytically integrating the joint + // distribution f(r_tilde, alpha) over alpha. The result is: + // + // p(r_tilde) ~ S(r_tilde) * [(1 + eps*Dt)*r_tilde + // - (3/8)*c1*eps*r_tilde^2 + // - 2*eps*Dt*r_tilde^3] + // + // where the Bessel function coefficients are: + // c0 = J_0(delta) + J_2(delta) + // c1 = (J_1(2*delta) + J_3(2*delta)) / c0 + // + // For delta -> 0, c0 -> 1 and c1 -> 0, giving the circular cross-section + // limit. + + // Compute Bessel function coefficients. openmc::cyl_bessel_j handles + // negative arguments (negative triangularity) via the parity relation + // J_n(-x) = (-1)^n * J_n(x). + double J0_d = cyl_bessel_j(0, delta); + double J2_d = cyl_bessel_j(2, delta); + double J1_2d = cyl_bessel_j(1, 2.0 * delta); + double J3_2d = cyl_bessel_j(3, 2.0 * delta); + double c0 = J0_d + J2_d; + double c1 = (J1_2d + J3_2d) / c0; + + // Coefficients for the radial polynomial: A*r - B*r^2 - C*r^3 + radial_poly_a_ = 1.0 + eps * Dt; + radial_poly_b_ = 0.375 * c1 * eps; // 3/8 * c1 * eps + radial_poly_c_ = 2.0 * eps * Dt; + + // Build a refined radial grid that retains the user-specified grid points. + // The emission density is interpreted as linear-linear between those points. + constexpr int MIN_SUBINTERVALS = 8; + constexpr double MAX_GRID_SPACING = 1.0e-3; + vector radial_grid {r_over_a_.front()}; + vector radial_emission {emission_density_.front()}; + for (size_t i = 1; i < r_over_a_.size(); ++i) { + double r_lo = r_over_a_[i - 1]; + double r_hi = r_over_a_[i]; + double s_lo = emission_density_[i - 1]; + double s_hi = emission_density_[i]; + int n_subintervals = std::max(MIN_SUBINTERVALS, + static_cast(std::ceil((r_hi - r_lo) / MAX_GRID_SPACING))); + for (int j = 1; j <= n_subintervals; ++j) { + double t = static_cast(j) / n_subintervals; + radial_grid.push_back(r_lo + t * (r_hi - r_lo)); + radial_emission.push_back(s_lo + t * (s_hi - s_lo)); + } + } + + vector radial_pdf(radial_grid.size()); + for (size_t i = 0; i < radial_grid.size(); ++i) { + double r = radial_grid[i]; + // p(r) ~ S(r) * [A*r - B*r^2 - C*r^3] + double geometric_factor = + radial_poly_a_ * r - radial_poly_b_ * r * r - radial_poly_c_ * r * r * r; + radial_pdf[i] = radial_emission[i] * std::max(0.0, geometric_factor); + } + + // Check that the refined profile contains positive probability mass before + // constructing the normalized tabular distribution. + double total = 0.0; + for (size_t i = 1; i < radial_grid.size(); ++i) { + total += 0.5 * (radial_pdf[i - 1] + radial_pdf[i]) * + (radial_grid[i] - radial_grid[i - 1]); + } + if (total <= 0.0) { + fatal_error( + "TokamakSource: Integrated emission density is zero or negative. " + "Check emission_density profile."); + } + radial_dist_ = make_unique(radial_grid.data(), radial_pdf.data(), + radial_grid.size(), Interpolation::lin_lin); + + //========================================================================== + // POLOIDAL CDFs (for conditional sampling of alpha given r) + //========================================================================== + // The conditional distribution P(alpha | r) is a mixture: + // P(alpha | r) ~ sum_k w_k(r) * I_hat_k * p_k(alpha) + // where: + // - w_k(r) are the "dynamic" Bernstein weight functions (depend on r) + // - I_hat_k are the "static" normalized integrals (precomputed constants) + // - p_k(alpha) are the normalized basis distributions (precomputed CDFs) + // + // The static weights I_hat_k = I_k / (2*pi*c0) are: + // I_hat_0 = 1 + eps*Dt + // I_hat_1 = 1 + eps*Dt - (3/16)*c1*eps + // I_hat_2 = 1 - (3/8)*c1*eps + // I_hat_3 = 1 + eps*Dt + // I_hat_4 = 1 + (1/2)*eps*Dt - (3/16)*c1*eps + // I_hat_5 = 1 - eps*Dt - (3/8)*c1*eps + + // Compute static weights analytically + poloidal_integrals_[0] = 1.0 + eps * Dt; + poloidal_integrals_[1] = 1.0 + eps * Dt - 0.1875 * c1 * eps; // 3/16 = 0.1875 + poloidal_integrals_[2] = 1.0 - 0.375 * c1 * eps; // 3/8 = 0.375 + poloidal_integrals_[3] = 1.0 + eps * Dt; + poloidal_integrals_[4] = 1.0 + 0.5 * eps * Dt - 0.1875 * c1 * eps; + poloidal_integrals_[5] = 1.0 - eps * Dt - 0.375 * c1 * eps; + + // Build the alpha grid on [0, pi] (half domain due to up-down symmetry) + int n_alpha = n_alpha_; + vector alpha_grid(n_alpha); + double dalpha = PI / (n_alpha - 1); + for (int i = 0; i < n_alpha; ++i) { + alpha_grid[i] = i * dalpha; + } + + // Compute basis function values g_k(alpha) for tabular distributions + // Using Bernstein form: + // R_tilde = b0*(1-r)^2 + 2*b1*r*(1-r) + b2*r^2 + // J_tilde = b3*(1-r) + b4*r + // with: + // b0(alpha) = 1 + eps*Dt + // b1(alpha) = b0 + (eps/2)*cos(psi), psi = alpha + delta*sin(alpha) + // b2(alpha) = 1 + eps*cos(psi) + // b3(alpha) = cos(delta*sin(alpha)) + // + (delta/4)*(cos(alpha - delta*sin(alpha)) + // - cos(3*alpha + delta*sin(alpha))) + // b4(alpha) = b3(alpha) - 2*Dt*cos(alpha) + + array, N_POLOIDAL_BASIS> basis; + for (int k = 0; k < N_POLOIDAL_BASIS; ++k) { + basis[k].resize(n_alpha); + } + + for (int i = 0; i < n_alpha; ++i) { + double alpha = alpha_grid[i]; + double sin_alpha = std::sin(alpha); + double cos_alpha = std::cos(alpha); + double delta_sin_alpha = delta * sin_alpha; + double psi = alpha + delta_sin_alpha; + double cos_psi = std::cos(psi); + + // Bernstein coefficients b0-b4 + double b0 = 1.0 + eps * Dt; + double b1 = b0 + 0.5 * eps * cos_psi; + double b2 = 1.0 + eps * cos_psi; + double b3 = + std::cos(delta_sin_alpha) + 0.25 * delta * + (std::cos(alpha - delta_sin_alpha) - + std::cos(3.0 * alpha + delta_sin_alpha)); + double b4 = b3 - 2.0 * Dt * cos_alpha; + + // 6 basis functions g_k(alpha) = b_i * b_j + basis[0][i] = b0 * b3; // w0 = (1-r)^3 + basis[1][i] = b1 * b3; // w1 = 2*r*(1-r)^2 + basis[2][i] = b2 * b3; // w2 = r^2*(1-r) + basis[3][i] = b0 * b4; // w3 = r*(1-r)^2 + basis[4][i] = b1 * b4; // w4 = 2*r^2*(1-r) + basis[5][i] = b2 * b4; // w5 = r^3 + } + + // Build a linear-linear distribution for each basis function p_k(alpha) + for (int k = 0; k < N_POLOIDAL_BASIS; ++k) { + poloidal_dists_[k] = make_unique( + alpha_grid.data(), basis[k].data(), n_alpha, Interpolation::lin_lin); + } +} + +double TokamakSource::sample_r_over_a(uint64_t* seed) const +{ + return radial_dist_->sample(seed).first; +} + +double TokamakSource::mixture_weight(int k, double r) const +{ + double s = 1.0 - r; + switch (k) { + case 0: + return s * s * s * poloidal_integrals_[0]; + case 1: + return 2.0 * r * s * s * poloidal_integrals_[1]; + case 2: + return r * r * s * poloidal_integrals_[2]; + case 3: + return r * s * s * poloidal_integrals_[3]; + case 4: + return 2.0 * r * r * s * poloidal_integrals_[4]; + case 5: + return r * r * r * poloidal_integrals_[5]; + default: + UNREACHABLE(); + } +} + +double TokamakSource::sample_poloidal_angle(double r_norm, uint64_t* seed) const +{ + // Sample from the conditional distribution P(alpha | r_tilde) using + // mixture sampling with 6 precomputed basis distributions. + // + // The conditional is: P(alpha | r) ~ sum_k w_k(r) * I_hat_k * p_k(alpha) + // where: + // - w_k(r) are the "dynamic" Bernstein weight functions + // - I_hat_k are the "static" normalized integrals (precomputed in + // poloidal_integrals_) + // - p_k(alpha) are the normalized, precomputed basis distributions + // + // The normalization sum_k w_k(r) * I_hat_k equals the radial geometric + // polynomial evaluated at r, which is known analytically. + // + // Algorithm: + // 1. Compute total from analytical normalization + // 2. Lazily evaluate mixture weights with early exit to select component k + // 3. Sample alpha from the selected basis distribution + + // Analytical normalization: sum_k w_k(r) * I_hat_k + double total = + radial_poly_a_ - radial_poly_b_ * r_norm - radial_poly_c_ * r_norm * r_norm; + double xi = prn(seed) * total; + + // Sample component via lazy evaluation with early exit + // Order optimized for peaked emission profiles: 0, 1, 4, 5, 3, 2 + constexpr int order[] = {0, 1, 4, 5, 3, 2}; + double cumsum = 0.0; + int component = order[N_POLOIDAL_BASIS - 1]; + for (int i = 0; i < N_POLOIDAL_BASIS; ++i) { + cumsum += mixture_weight(order[i], r_norm); + if (xi < cumsum) { + component = order[i]; + break; + } + } + + // Sample alpha from [0, pi] + double alpha = poloidal_dists_[component]->sample(seed).first; + + // Exploit up-down symmetry: randomly flip to [pi, 2*pi] with 50% probability + // This is equivalent to flipping the sign of Z in the final position + if (prn(seed) >= 0.5) { + alpha = 2.0 * PI - alpha; + } + return alpha; +} + +std::pair TokamakSource::sample_energy( + double r_norm, uint64_t* seed) const +{ + if (energy_dists_.size() == 1) { + // Single distribution for all r + return energy_dists_[0]->sample(seed); + } + + // Multiple distributions: stochastic selection between bracketing r points + // Find the interval containing r_norm + size_t i = lower_bound_index(r_over_a_.begin(), r_over_a_.end(), r_norm); + + // Handle boundary cases + if (i >= energy_dists_.size() - 1) { + return energy_dists_.back()->sample(seed); + } + + // Stochastic interpolation: randomly select one of the two bracketing + // distributions based on distance to each + double t = (r_norm - r_over_a_[i]) / (r_over_a_[i + 1] - r_over_a_[i]); + size_t idx = (prn(seed) < t) ? i + 1 : i; + return energy_dists_[idx]->sample(seed); +} + +Position TokamakSource::flux_to_cartesian( + double r, double alpha, double phi) const +{ + // Flux surface parameterization: + // R = R0 + r*cos(alpha + delta*sin(alpha)) + Delta*(1 - (r/a)^2) + // Z = kappa * r * sin(alpha) + // x = R * cos(phi) + // y = R * sin(phi) + // z = Z + + double psi = alpha + triangularity_ * std::sin(alpha); + double r_over_a_sq = (r * r) / (minor_radius_ * minor_radius_); + + double R = + major_radius_ + r * std::cos(psi) + shafranov_shift_ * (1.0 - r_over_a_sq); + double Z = elongation_ * r * std::sin(alpha); + + double x = R * std::cos(phi); + double y = R * std::sin(phi); + double z = Z; + + return {x, y, z}; +} + +SourceSite TokamakSource::sample(uint64_t* seed) const +{ + SourceSite site; + site.particle = ParticleType::neutron(); + site.wgt = 1.0; + site.delayed_group = 0; + + // 1. Sample r/a from radial CDF + double r_norm = sample_r_over_a(seed); + double r = r_norm * minor_radius_; + + // 2. Sample poloidal angle from conditional distribution P(alpha|r) + double alpha = sample_poloidal_angle(r_norm, seed); + + // 3. Sample toroidal angle uniformly in [phi_start, phi_start + phi_extent] + double phi = phi_start_ + phi_extent_ * prn(seed); + + // 4. Convert to Cartesian coordinates + site.r = flux_to_cartesian(r, alpha, phi); + + // 4a. Apply vertical shift if non-zero + if (vertical_shift_ != 0.0) { + site.r.z += vertical_shift_; + } + + // 5. Sample isotropic direction + site.u = angle_->sample(seed).first; + + // 6. Sample energy from distribution(s), applying the importance weight so + // that biased distributions are handled correctly + auto [E, E_wgt] = sample_energy(r_norm, seed); + site.E = E; + + // 7. Sample particle creation time + auto [time, time_wgt] = time_->sample(seed); + site.time = time; + + site.wgt *= E_wgt * time_wgt; + + return site; +} + //============================================================================== // Non-member functions //============================================================================== diff --git a/tests/cpp_unit_tests/test_distribution.cpp b/tests/cpp_unit_tests/test_distribution.cpp index e46088a63..479e7c8a7 100644 --- a/tests/cpp_unit_tests/test_distribution.cpp +++ b/tests/cpp_unit_tests/test_distribution.cpp @@ -82,6 +82,31 @@ TEST_CASE("Test alias sampling method for pugixml constructor") } } +TEST_CASE("Test sampling a large linear-linear tabular distribution") +{ + constexpr int n_points = 10001; + constexpr int n_samples = 200000; + openmc::vector x(n_points); + openmc::vector p(n_points); + for (int i = 0; i < n_points; ++i) { + x[i] = static_cast(i) / (n_points - 1); + p[i] = 2.0 * x[i]; + } + + openmc::Tabular dist( + x.data(), p.data(), n_points, openmc::Interpolation::lin_lin); + uint64_t seed = openmc::init_seed(0, 0); + + double mean = 0.0; + for (int i = 0; i < n_samples; ++i) { + mean += dist.sample(&seed).first; + } + mean /= n_samples; + + // The normalized PDF is 2x on [0, 1], which has a mean of 2/3. + REQUIRE_THAT(mean, Catch::Matchers::WithinAbs(2.0 / 3.0, 0.003)); +} + TEST_CASE("Test construction of SpatialBox with parameters") { openmc::Position ll {-1, -2, -3}; diff --git a/tests/cpp_unit_tests/test_math.cpp b/tests/cpp_unit_tests/test_math.cpp index 983322e4b..7467aa1fe 100644 --- a/tests/cpp_unit_tests/test_math.cpp +++ b/tests/cpp_unit_tests/test_math.cpp @@ -46,6 +46,21 @@ TEST_CASE("Test t_percentile") } } +TEST_CASE("Test cylindrical Bessel functions") +{ + constexpr double x = 2.0; + constexpr double expected[] {0.22389077914123567, 0.57672480775687339, + 0.35283402861563773, 0.12894324947440205}; + + for (int n = 0; n < 4; ++n) { + REQUIRE_THAT(openmc::cyl_bessel_j(n, x), + Catch::Matchers::WithinRel(expected[n], 1.0e-14)); + REQUIRE_THAT(openmc::cyl_bessel_j(n, -x), + Catch::Matchers::WithinRel( + (n % 2 == 0 ? 1.0 : -1.0) * expected[n], 1.0e-14)); + } +} + TEST_CASE("Test calc_pn") { // The reference solutions come from scipy.special.eval_legendre diff --git a/tests/unit_tests/test_source_tokamak.py b/tests/unit_tests/test_source_tokamak.py new file mode 100644 index 000000000..f926c2007 --- /dev/null +++ b/tests/unit_tests/test_source_tokamak.py @@ -0,0 +1,263 @@ +import numpy as np +import pytest + +import openmc +import openmc.stats + +from tests.unit_tests import assert_sample_mean + + +def make_source(**kwargs): + """Build a valid TokamakSource, overriding defaults via kwargs.""" + r_over_a = np.linspace(0.0, 1.0, 10) + params = dict( + major_radius=620.0, + minor_radius=200.0, + elongation=1.8, + triangularity=0.45, + shafranov_shift=10.0, + r_over_a=r_over_a, + emission_density=(1.0 - r_over_a**2), + energy=openmc.stats.muir(e0=14.08e6, m_rat=5.0, kt=2.0e4), + ) + params.update(kwargs) + return openmc.TokamakSource(**params) + + +def test_tokamak_source_roundtrip(): + src = make_source( + phi_start=0.1, phi_extent=np.pi, n_alpha=51, vertical_shift=5.0, + strength=2.0, time=openmc.stats.Uniform(0.0, 1e-6)) + + elem = src.to_xml_element() + assert elem.get('type') == 'tokamak' + + new = openmc.SourceBase.from_xml_element(elem) + assert isinstance(new, openmc.TokamakSource) + assert new.major_radius == src.major_radius + assert new.minor_radius == src.minor_radius + assert new.elongation == src.elongation + assert new.triangularity == src.triangularity + assert new.shafranov_shift == src.shafranov_shift + assert new.phi_start == src.phi_start + assert new.phi_extent == src.phi_extent + assert new.n_alpha == src.n_alpha + assert new.vertical_shift == src.vertical_shift + assert new.strength == src.strength + np.testing.assert_allclose(new.r_over_a, src.r_over_a) + np.testing.assert_allclose(new.emission_density, src.emission_density) + assert len(new.energy) == 1 + assert isinstance(new.time, openmc.stats.Uniform) + assert new.time.a == src.time.a + assert new.time.b == src.time.b + + +def test_tokamak_source_default_time(): + src = make_source() + assert src.time is None + + new = openmc.SourceBase.from_xml_element(src.to_xml_element()) + assert new.time is None + + with pytest.raises(TypeError): + make_source(time=1.0) + + +def test_tokamak_source_multiple_energies(): + r_over_a = np.linspace(0.0, 1.0, 5) + energies = [openmc.stats.muir(e0=14.08e6, m_rat=5.0, kt=kt) + for kt in (1.0e4, 1.5e4, 2.0e4, 2.5e4, 3.0e4)] + src = make_source(r_over_a=r_over_a, + emission_density=np.ones_like(r_over_a), + energy=energies) + assert len(src.energy) == len(r_over_a) + + new = openmc.SourceBase.from_xml_element(src.to_xml_element()) + assert len(new.energy) == len(r_over_a) + + +@pytest.mark.parametrize("kwargs, match", [ + (dict(minor_radius=700.0), "smaller than major_radius"), + (dict(shafranov_shift=150.0), "half the minor_radius"), + (dict(emission_density=np.ones(5)), "same length as r_over_a"), + (dict(energy=[openmc.stats.muir(14.08e6, 5.0, 2.0e4)] * 2), + "Number of energy distributions"), + (dict(r_over_a=np.linspace(0.1, 1.0, 10)), "must start at 0"), + (dict(r_over_a=np.linspace(0.0, 0.9, 10)), "must end at 1"), + (dict(emission_density=-np.linspace(0.0, 1.0, 10)), "cannot be negative"), + (dict(emission_density=np.zeros(10)), "must contain a positive value"), +]) +def test_tokamak_source_invalid(kwargs, match): + with pytest.raises(ValueError, match=match): + make_source(**kwargs) + + +@pytest.mark.parametrize("value", [-1.5, 1.5]) +def test_tokamak_source_invalid_triangularity(value): + with pytest.raises(ValueError): + make_source(triangularity=value) + + +def test_tokamak_source_invalid_n_alpha(): + with pytest.raises(ValueError): + make_source(n_alpha=2) + + +@pytest.mark.parametrize(("attribute", "value", "match"), [ + ("minor_radius", 700.0, "smaller than major_radius"), + ("shafranov_shift", 150.0, "half the minor_radius"), + ("emission_density", np.ones(5), "same length as r_over_a"), + ("energy", [openmc.stats.delta_function(1.0)] * 2, + "Number of energy distributions"), +]) +def test_tokamak_source_mutation_validation(attribute, value, match): + src = make_source() + setattr(src, attribute, value) + with pytest.raises(ValueError, match=match): + src.to_xml_element() + + +@pytest.mark.parametrize(("emission_density", "expected_mean"), [ + ([1.0, 1.0], 2.0 / 3.0), + ([1.0, 0.0], 0.5), +]) +def test_tokamak_source_radial_sampling( + run_in_tmpdir, emission_density, expected_mean +): + """Check radial sampling for profiles on the coarsest valid grid.""" + major_radius = 620.0 + minor_radius = 200.0 + src = make_source( + major_radius=major_radius, + minor_radius=minor_radius, + elongation=1.0, + triangularity=0.0, + shafranov_shift=0.0, + r_over_a=[0.0, 1.0], + emission_density=emission_density, + energy=openmc.stats.delta_function(14.07e6), + ) + + sphere = openmc.Sphere(r=2000.0, boundary_type='vacuum') + model = openmc.Model( + geometry=openmc.Geometry([openmc.Cell(region=-sphere)]), + settings=openmc.Settings( + particles=100, batches=1, run_mode='fixed source', source=src), + ) + + sites = model.sample_external_source(20_000) + xyz = np.array([site.r for site in sites]) + major_r = np.hypot(xyz[:, 0], xyz[:, 1]) + r_over_a = np.hypot(major_r - major_radius, xyz[:, 2]) / minor_radius + assert_sample_mean(r_over_a, expected_mean) + + +def test_tokamak_source_poloidal_sampling(run_in_tmpdir): + """Check linear-linear poloidal sampling on a coarse internal grid.""" + major_radius = 620.0 + minor_radius = 200.0 + with pytest.warns(UserWarning, match="below 51"): + src = make_source( + major_radius=major_radius, + minor_radius=minor_radius, + elongation=1.0, + triangularity=0.0, + shafranov_shift=0.0, + emission_density=np.ones(10), + n_alpha=3, + energy=openmc.stats.delta_function(14.07e6), + ) + + sphere = openmc.Sphere(r=2000.0, boundary_type='vacuum') + model = openmc.Model( + geometry=openmc.Geometry([openmc.Cell(region=-sphere)]), + settings=openmc.Settings( + particles=100, batches=1, run_mode='fixed source', source=src), + ) + + sites = model.sample_external_source(100_000) + xyz = np.array([site.r for site in sites]) + major_r = np.hypot(xyz[:, 0], xyz[:, 1]) + + # With three alpha points, linear interpolation of cos(alpha) on [0, pi] + # gives 1 - 2*alpha/pi. Integrating the resulting density gives this mean. + expected_R = ( + major_radius + + 2.0 * minor_radius**2 / (np.pi**2 * major_radius) + ) + assert_sample_mean(major_r, expected_R) + + +@pytest.mark.flaky(reruns=1) +def test_tokamak_source_sampling(run_in_tmpdir): + """Exercise the compiled C++ sampling path and check invariants. + + Sampled moments are compared against direct numerical quadrature of the + exact source density S(r)*R*|J|, where the Jacobian J of the flux-surface + map is computed from analytic partial derivatives. This check is + independent of the Bernstein-mixture factorization used by the + implementation. + """ + R0, a, kappa, delta = 620.0, 200.0, 1.8, -0.5 + shafranov, zshift = 40.0, 25.0 + phi_start, phi_extent = 0.5, np.pi / 2 + + # Fine grids to make discretization error negligible relative to + # statistical uncertainty + r_over_a = np.linspace(0.0, 1.0, 200) + src = make_source( + major_radius=R0, minor_radius=a, elongation=kappa, + triangularity=delta, shafranov_shift=shafranov, vertical_shift=zshift, + r_over_a=r_over_a, emission_density=1.0 - r_over_a**2, + phi_start=phi_start, phi_extent=phi_extent, n_alpha=201, + energy=openmc.stats.delta_function(14.07e6)) + + sphere = openmc.Sphere(r=2000.0, boundary_type='vacuum') + cell = openmc.Cell(region=-sphere) + settings = openmc.Settings( + particles=100, batches=1, run_mode='fixed source', source=src) + model = openmc.Model(geometry=openmc.Geometry([cell]), settings=settings) + + n_samples = 20_000 + sites = model.sample_external_source(n_samples) + + xyz = np.array([s.r for s in sites]) + R = np.hypot(xyz[:, 0], xyz[:, 1]) + z = xyz[:, 2] + + # Energy, weight, and time invariants + assert np.all([s.E == 14.07e6 for s in sites]) + assert np.all([s.wgt == 1.0 for s in sites]) + assert np.all([s.time == 0.0 for s in sites]) + + # Toroidal angle within the requested sector + phi = np.arctan2(xyz[:, 1], xyz[:, 0]) + assert phi.min() >= phi_start + assert phi.max() <= phi_start + phi_extent + + # Positions bounded by the last closed flux surface + assert R.min() >= R0 - a + assert R.max() <= R0 + a + shafranov + assert np.abs(z - zshift).max() <= kappa * a + + # Up-down symmetry about the vertical shift + assert_sample_mean(z, zshift) + + # Reference moments by 2D quadrature of the exact density + r = np.linspace(0.0, 1.0, 1001)[:, np.newaxis] # r/a + alpha = np.linspace(0.0, 2 * np.pi, 2001)[np.newaxis, :] + psi = alpha + delta * np.sin(alpha) + R_map = R0 + a * r * np.cos(psi) + shafranov * (1.0 - r**2) + Z_map = kappa * a * r * np.sin(alpha) + dR_dr = a * np.cos(psi) - 2.0 * shafranov * r + dR_da = -a * r * np.sin(psi) * (1.0 + delta * np.cos(alpha)) + dZ_dr = kappa * a * np.sin(alpha) * np.ones_like(psi) + dZ_da = kappa * a * r * np.cos(alpha) + jac = np.abs(dR_dr * dZ_da - dR_da * dZ_dr) + dens = (1.0 - r**2) * R_map * jac + norm = dens.sum() + expected_R = (R_map * dens).sum() / norm + expected_z2 = (Z_map**2 * dens).sum() / norm + + assert_sample_mean(R, expected_R) + assert_sample_mean((z - zshift)**2, expected_z2) From f1fb6721f05a0f0eeda95670e9e96386bc45a445 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 16 Jul 2026 20:25:18 -0500 Subject: [PATCH 367/373] Performance optimizations for shared secondary bank (#4011) --- include/openmc/shared_array.h | 26 +++++++ src/simulation.cpp | 142 +++++++++++++++++++++++++--------- 2 files changed, 130 insertions(+), 38 deletions(-) diff --git a/include/openmc/shared_array.h b/include/openmc/shared_array.h index b309ca3f1..2829a2eb9 100644 --- a/include/openmc/shared_array.h +++ b/include/openmc/shared_array.h @@ -114,6 +114,32 @@ public: data_[size_++] = value; } + //! Increase the size of the container by count elements without assigning + //! values to the new elements. Existing elements are preserved if the + //! container needs to grow. This does not perform any thread safety checks. + // + //! \param count The number of elements to append + //! \return The starting index of the appended range + int64_t extend_uninitialized(int64_t count) + { + int64_t offset = size_; + int64_t new_size = size_ + count; + if (new_size > capacity_) { + int64_t new_capacity = capacity_ == 0 ? 8 : capacity_; + while (new_capacity < new_size) { + new_capacity *= 2; + } + unique_ptr new_data = make_unique(new_capacity); + if (size_ > 0) { + std::copy_n(data_.get(), size_, new_data.get()); + } + data_ = std::move(new_data); + capacity_ = new_capacity; + } + size_ = new_size; + return offset; + } + //! Return the number of elements in the container int64_t size() { return size_; } int64_t size() const { return size_; } diff --git a/src/simulation.cpp b/src/simulation.cpp index cfc2b43e6..03f40a726 100644 --- a/src/simulation.cpp +++ b/src/simulation.cpp @@ -12,6 +12,7 @@ #include "openmc/material.h" #include "openmc/message_passing.h" #include "openmc/nuclide.h" +#include "openmc/openmp_interface.h" #include "openmc/output.h" #include "openmc/particle.h" #include "openmc/photon.h" @@ -41,6 +42,7 @@ #include #include +#include #include //============================================================================== @@ -354,6 +356,94 @@ int64_t simulation_tracks_completed {0}; } // namespace simulation +namespace { + +//! Collect thread-local secondary banks into the shared secondary bank in +//! sorted order. +//! +//! \param thread_banks Secondary banks produced by each OpenMP thread +void collect_sorted_history_secondary_banks( + vector>& thread_banks) +{ + // Count the total number of all secondary sites produced + int64_t n_collected = 0; + for (const auto& bank : thread_banks) { + n_collected += bank.size(); + } + + // Count the expected number of progeny from per-parent progeny counts + int64_t n_progeny = 0; + for (int64_t count : simulation::progeny_per_particle) { + n_progeny += count; + } + + if (n_collected != n_progeny) { + fatal_error("Mismatch detected between sum of all particle progeny and " + "secondary bank size during collection."); + } + + // Convert per-parent progeny counts to offsets into the sorted bank + std::exclusive_scan(simulation::progeny_per_particle.begin(), + simulation::progeny_per_particle.end(), + simulation::progeny_per_particle.begin(), 0); + + // Allocate the shared bank once for the complete generation + simulation::shared_secondary_bank_write.resize(0); + simulation::shared_secondary_bank_write.extend_uninitialized(n_progeny); + + // Place each secondary according to its parent and progeny identifiers + for (const auto& bank : thread_banks) { + for (const auto& site : bank) { + if (site.parent_id < 0 || + site.parent_id >= + static_cast(simulation::progeny_per_particle.size())) { + fatal_error(fmt::format("Invalid parent_id {} for banked site " + "(expected range [0, {})).", + site.parent_id, simulation::progeny_per_particle.size())); + } + int64_t idx = + simulation::progeny_per_particle[site.parent_id] + site.progeny_id; + if (idx < 0 || idx >= n_progeny) { + fatal_error("Mismatch detected between sum of all particle progeny and " + "secondary bank size during collection."); + } + simulation::shared_secondary_bank_write[idx] = site; + } + } +} + +//! Collect particle-local secondary banks into the shared secondary bank. +//! +//! \param n_particles Number of particles in the active event-based buffer +void collect_event_secondary_banks(int64_t n_particles) +{ + // Compute offsets for each particle's local secondary bank. + vector offsets(n_particles); + int64_t total = 0; + for (int64_t i = 0; i < n_particles; ++i) { + offsets[i] = total; + total += simulation::particles[i].local_secondary_bank().size(); + } + + // Extend the shared bank once for all collected secondaries + int64_t bank_offset = + simulation::shared_secondary_bank_write.extend_uninitialized(total); + + // Copy each local bank into its assigned range and clear the local storage +#pragma omp parallel for schedule(static) + for (int64_t i = 0; i < n_particles; ++i) { + auto& local_bank = simulation::particles[i].local_secondary_bank(); + if (!local_bank.empty()) { + std::copy(local_bank.cbegin(), local_bank.cend(), + simulation::shared_secondary_bank_write.data() + bank_offset + + offsets[i]); + local_bank.clear(); + } + } +} + +} // namespace + //============================================================================== // Non-member functions //============================================================================== @@ -921,11 +1011,13 @@ void transport_history_based_shared_secondary() std::fill(simulation::progeny_per_particle.begin(), simulation::progeny_per_particle.end(), 0); + vector> thread_banks(num_threads()); + // Phase 1: Transport primary particles and deposit first generation of // secondaries in the shared secondary bank #pragma omp parallel { - vector thread_bank; + auto& thread_bank = thread_banks[thread_num()]; Particle p; #pragma omp for schedule(runtime) @@ -937,15 +1029,9 @@ void transport_history_based_shared_secondary() } p.local_secondary_bank().clear(); } - - // Drain thread-local bank into the shared secondary bank (once per thread) -#pragma omp critical(SharedSecondaryBank) - { - for (auto& site : thread_bank) { - simulation::shared_secondary_bank_write.thread_unsafe_append(site); - } - } } + collect_sorted_history_secondary_banks(thread_banks); + thread_banks.clear(); simulation::simulation_tracks_completed += settings::n_particles; @@ -955,10 +1041,6 @@ void transport_history_based_shared_secondary() int64_t alive_secondary = 1; while (alive_secondary) { - // Sort the shared secondary bank by parent ID then progeny ID to - // ensure reproducibility. - sort_bank(simulation::shared_secondary_bank_write, false); - // Synchronize the shared secondary bank amongst all MPI ranks, such // that each MPI rank has an approximately equal number of secondary // tracks. Also reports the total number of secondaries alive across @@ -987,11 +1069,12 @@ void transport_history_based_shared_secondary() simulation::shared_secondary_bank_read.size()); std::fill(simulation::progeny_per_particle.begin(), simulation::progeny_per_particle.end(), 0); + thread_banks.resize(num_threads()); // Transport all secondary tracks from the shared secondary bank #pragma omp parallel { - vector thread_bank; + auto& thread_bank = thread_banks[thread_num()]; Particle p; #pragma omp for schedule(runtime) @@ -1006,17 +1089,12 @@ void transport_history_based_shared_secondary() } p.local_secondary_bank().clear(); } - - // Drain thread-local bank into the shared secondary bank (once per - // thread) -#pragma omp critical(SharedSecondaryBank) - { - for (auto& secondary_site : thread_bank) { - simulation::shared_secondary_bank_write.thread_unsafe_append( - secondary_site); - } - } } // End of transport loop over tracks in shared secondary bank + simulation::shared_secondary_bank_write = + std::move(simulation::shared_secondary_bank_read); + simulation::shared_secondary_bank_read = SharedArray(); + collect_sorted_history_secondary_banks(thread_banks); + thread_banks.clear(); n_generation_depth++; simulation::simulation_tracks_completed += alive_secondary; } // End of loop over secondary generations @@ -1080,13 +1158,7 @@ void transport_event_based_shared_secondary() process_transport_events(); process_death_events(n_particles); - // Collect secondaries from all particle buffers into shared bank - for (int64_t i = 0; i < n_particles; i++) { - for (auto& site : simulation::particles[i].local_secondary_bank()) { - simulation::shared_secondary_bank_write.thread_unsafe_append(site); - } - simulation::particles[i].local_secondary_bank().clear(); - } + collect_event_secondary_banks(n_particles); remaining_work -= n_particles; source_offset += n_particles; @@ -1150,13 +1222,7 @@ void transport_event_based_shared_secondary() process_transport_events(); process_death_events(n_particles); - // Collect secondaries from all particle buffers into shared bank - for (int64_t i = 0; i < n_particles; i++) { - for (auto& site : simulation::particles[i].local_secondary_bank()) { - simulation::shared_secondary_bank_write.thread_unsafe_append(site); - } - simulation::particles[i].local_secondary_bank().clear(); - } + collect_event_secondary_banks(n_particles); sec_remaining -= n_particles; sec_offset += n_particles; From d3bc1669d3933d04898fa51e2030a8413b7f59bd Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 17 Jul 2026 15:40:16 +0300 Subject: [PATCH 368/373] Access element subshell map data only if it has atomic relaxation data (#4020) --- src/physics.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/physics.cpp b/src/physics.cpp index dcc771329..4a8b4d368 100644 --- a/src/physics.cpp +++ b/src/physics.cpp @@ -359,8 +359,8 @@ void sample_photon_reaction(Particle& p) // Allow electrons to fill orbital and produce Auger electrons and // fluorescent photons. Since Compton subshell data does not match atomic // relaxation data, use the mapping between the data to find the subshell - if (settings::atomic_relaxation && i_shell >= 0 && - element.subshell_map_[i_shell] >= 0) { + if (settings::atomic_relaxation && element.has_atomic_relaxation_ && + i_shell >= 0 && element.subshell_map_[i_shell] >= 0) { element.atomic_relaxation(element.subshell_map_[i_shell], p); } From 796ae384b80480bda03b33bfa85a90cb510d1b50 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Fri, 17 Jul 2026 16:18:53 +0300 Subject: [PATCH 369/373] Fix not reseting filter_matches corrupt pulse height results (#4019) Co-authored-by: Paul Romano --- src/tallies/tally_scoring.cpp | 34 +++++++-------- tests/unit_tests/test_pulse_height.py | 59 +++++++++++++++++++++++++++ 2 files changed, 77 insertions(+), 16 deletions(-) create mode 100644 tests/unit_tests/test_pulse_height.py diff --git a/src/tallies/tally_scoring.cpp b/src/tallies/tally_scoring.cpp index 7bce6ec13..241cbf008 100644 --- a/src/tallies/tally_scoring.cpp +++ b/src/tallies/tally_scoring.cpp @@ -2730,6 +2730,9 @@ void score_pulse_height_tally(Particle& p, const vector& tallies) int orig_cell = p.coord(0).cell(); double orig_E_last = p.E_last(); + // Set particle in top level + p.n_coord() = 1; + for (auto i_tally : tallies) { auto& tally {*model::tallies[i_tally]}; @@ -2740,7 +2743,6 @@ void score_pulse_height_tally(Particle& p, const vector& tallies) for (auto cell_id : cells) { // Temporarily change cell of particle - p.n_coord() = 1; p.coord(0).cell() = cell_id; // Determine index of cell in model::pulse_height_cells @@ -2756,20 +2758,20 @@ void score_pulse_height_tally(Particle& p, const vector& tallies) // we skip the assume_separate break below. auto filter_iter = FilterBinIter(tally, p); auto end = FilterBinIter(tally, true, &p.filter_matches()); - if (filter_iter == end) - continue; + if (filter_iter != end) { - // Loop over filter bins. - for (; filter_iter != end; ++filter_iter) { - auto filter_index = filter_iter.index_; - auto filter_weight = filter_iter.weight_; + // Loop over filter bins. + for (; filter_iter != end; ++filter_iter) { + auto filter_index = filter_iter.index_; + auto filter_weight = filter_iter.weight_; - // Loop over scores. - for (auto score_index = 0; score_index < tally.scores_.size(); - ++score_index) { + // Loop over scores. + for (auto score_index = 0; score_index < tally.scores_.size(); + ++score_index) { #pragma omp atomic - tally.results_(filter_index, score_index, TallyResult::VALUE) += - filter_weight; + tally.results_(filter_index, score_index, TallyResult::VALUE) += + filter_weight; + } } } @@ -2777,10 +2779,10 @@ void score_pulse_height_tally(Particle& p, const vector& tallies) for (auto& match : p.filter_matches()) match.bins_present_ = false; } - // Restore cell/energy - p.n_coord() = orig_n_coord; - p.coord(0).cell() = orig_cell; - p.E_last() = orig_E_last; } + // Restore cell/energy + p.n_coord() = orig_n_coord; + p.coord(0).cell() = orig_cell; + p.E_last() = orig_E_last; } } // namespace openmc diff --git a/tests/unit_tests/test_pulse_height.py b/tests/unit_tests/test_pulse_height.py new file mode 100644 index 000000000..1f27cc6f2 --- /dev/null +++ b/tests/unit_tests/test_pulse_height.py @@ -0,0 +1,59 @@ +import numpy as np +import pytest +import openmc + + +@pytest.fixture +def model(): + openmc.reset_auto_ids() + model = openmc.Model() + + # Define materials + NaI = openmc.Material() + NaI.set_density('g/cm3', 3.7) + NaI.add_element('Na', 1.0) + NaI.add_element('I', 1.0) + + # Define geometry: two spheres in each other + s1 = openmc.Sphere(r=1) + s2 = openmc.Sphere(r=2, boundary_type='vacuum') + inner_sphere = openmc.Cell(name='inner sphere', fill=NaI, region=-s1) + outer_sphere = openmc.Cell(name='outer sphere', fill=NaI, region=+s1 & -s2) + model.geometry = openmc.Geometry([inner_sphere, outer_sphere]) + + # Define settings + model.settings.run_mode = 'fixed source' + model.settings.batches = 1 + model.settings.particles = 10000 + model.settings.photon_transport = True + model.settings.source = openmc.IndependentSource( + energy=openmc.stats.delta_function(1e6), + particle='photon' + ) + + # Define tallies + energy_filter = openmc.EnergyFilter([1e3, 1e7]) + + tally1 = openmc.Tally() + tally1.scores = ['pulse-height'] + cell_filter1 = openmc.CellFilter([inner_sphere, outer_sphere]) + tally1.filters = [cell_filter1, energy_filter] + + tally2 = openmc.Tally() + tally2.scores = ['pulse-height'] + cell_filter2 = openmc.CellFilter([outer_sphere, inner_sphere]) + tally2.filters = [cell_filter2, energy_filter] + + model.tallies = [tally1, tally2] + return model + + +def test_pulse_height(model, run_in_tmpdir): + sp_path = model.run() + sp = openmc.StatePoint(sp_path) + t1 = sp.tallies[1].mean.squeeze() + t2 = sp.tallies[2].mean.squeeze() + + np.testing.assert_array_equal(t1, t2[::-1]) + + From db673b9acb400d15be3df98ea0492486ff820866 Mon Sep 17 00:00:00 2001 From: Joffrey Dorville <54550047+JoffreyDorville@users.noreply.github.com> Date: Fri, 17 Jul 2026 10:47:40 -0500 Subject: [PATCH 370/373] Automatic C++ doc generation (#3950) Co-authored-by: Paul Romano --- .gitignore | 1 + .readthedocs.yaml | 2 ++ docs/Makefile | 1 + docs/doxygen/Doxyfile | 13 +++++++++ docs/source/capi/index.rst | 43 +++++++---------------------- docs/source/conf.py | 13 ++++++++- docs/source/devguide/docbuild.rst | 5 ++++ docs/source/io_formats/geometry.rst | 6 ++-- include/openmc/capi.h | 29 ++++++++++++++++++- pyproject.toml | 1 + 10 files changed, 76 insertions(+), 38 deletions(-) create mode 100644 docs/doxygen/Doxyfile diff --git a/.gitignore b/.gitignore index dd8dfb14a..32ef7919a 100644 --- a/.gitignore +++ b/.gitignore @@ -25,6 +25,7 @@ examples/**/*.xml # Documentation builds docs/build +docs/doxygen/xml docs/source/_images/*.pdf docs/source/_images/*.aux docs/source/pythonapi/generated/ diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 61301bdb4..7594ed5f2 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -7,6 +7,8 @@ build: jobs: post_checkout: - git fetch --unshallow || true + - cd docs/doxygen && doxygen && cd - + sphinx: configuration: docs/source/conf.py diff --git a/docs/Makefile b/docs/Makefile index a93338df3..e320432a2 100644 --- a/docs/Makefile +++ b/docs/Makefile @@ -45,6 +45,7 @@ help: clean: -rm -rf $(BUILDDIR)/* -rm -rf source/pythonapi/generated/ + -rm -rf doxygen/xml html: $(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html diff --git a/docs/doxygen/Doxyfile b/docs/doxygen/Doxyfile new file mode 100644 index 000000000..75702eff7 --- /dev/null +++ b/docs/doxygen/Doxyfile @@ -0,0 +1,13 @@ +# Doxyfile 1.9.1 + +# This file describes the settings to be used by the documentation system +# doxygen (www.doxygen.org) for a project. + +# Difference with default Doxyfile 1.9.1 +PROJECT_NAME = OpenMC +QUIET = YES +WARN_IF_UNDOCUMENTED = NO +INPUT = ../../include/openmc/capi.h +GENERATE_HTML = NO +GENERATE_LATEX = NO +GENERATE_XML = YES diff --git a/docs/source/capi/index.rst b/docs/source/capi/index.rst index 1777e795a..e924aa6e2 100644 --- a/docs/source/capi/index.rst +++ b/docs/source/capi/index.rst @@ -46,43 +46,20 @@ Type Definitions Functions --------- -.. c:function:: int openmc_calculate_volumes() +.. + Once documentation is complete in capi.h, use: + .. doxygenfile:: capi.h + to populate this documentation without using + .. doxygenfunction:: + for every function. - Run a stochastic volume calculation +.. doxygenfunction:: openmc_calculate_volumes - :return: Return status (negative if an error occurred) - :rtype: int +.. doxygenfunction:: openmc_cell_get_fill -.. c:function:: int openmc_cell_get_fill(int32_t index, int* type, int32_t** indices, int32_t* n) +.. doxygenfunction:: openmc_cell_get_id - Get the fill for a cell - - :param int32_t index: Index in the cells array - :param int* type: Type of the fill - :param int32_t** indices: Array of material indices for cell - :param int32_t* n: Length of indices array - :return: Return status (negative if an error occurred) - :rtype: int - -.. c:function:: int openmc_cell_get_id(int32_t index, int32_t* id) - - Get the ID of a cell - - :param int32_t index: Index in the cells array - :param int32_t* id: ID of the cell - :return: Return status (negative if an error occurred) - :rtype: int - -.. c:function:: int openmc_cell_get_temperature(int32_t index, const int32_t* instance, double* T) - - Get the temperature of a cell - - :param int32_t index: Index in the cells array - :param int32_t* instance: Which instance of the cell. If a null pointer is passed, the temperature - of the first instance is returned. - :param double* T: temperature of the cell - :return: Return status (negative if an error occurred) - :rtype: int +.. doxygenfunction:: openmc_cell_get_temperature .. c:function:: int openmc_cell_get_density(int32_t index, const int32_t* instance, double* density) diff --git a/docs/source/conf.py b/docs/source/conf.py index 3a2e7fb93..61740239b 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -11,7 +11,10 @@ # All configuration values have a default; values that are commented out # serve to show the default. -import sys, os +import os +from pathlib import Path +import subprocess +import sys # Determine if we're on Read the Docs server on_rtd = os.environ.get('READTHEDOCS', None) == 'True' @@ -37,6 +40,7 @@ sys.path.insert(0, os.path.abspath('../..')) # Add any Sphinx extension module names here, as strings. They can be extensions # coming with Sphinx (named 'sphinx.ext.*') or your custom ones. extensions = [ + 'breathe', 'sphinx.ext.autodoc', 'sphinx.ext.napoleon', 'sphinx.ext.autosummary', @@ -47,6 +51,8 @@ extensions = [ ] if not on_rtd: extensions.append('sphinxcontrib.rsvgconverter') + doxygen_dir = Path(__file__).parents[1] / 'doxygen' + subprocess.run(['doxygen'], cwd=doxygen_dir, check=True) # Add any paths that contain templates here, relative to this directory. templates_path = ['_templates'] @@ -117,6 +123,11 @@ pygments_style = 'tango' # A list of ignored prefixes for module index sorting. #modindex_common_prefix = [] +# -- Options breathe + doxygen ------------------------------------------------- + +breathe_projects = {"OpenMC": "../doxygen/xml"} +breathe_default_project = "OpenMC" +breathe_domain_by_file_pattern = {"*capi.h": "c"} # -- Options for HTML output --------------------------------------------------- diff --git a/docs/source/devguide/docbuild.rst b/docs/source/devguide/docbuild.rst index f723db06e..cda0307ca 100644 --- a/docs/source/devguide/docbuild.rst +++ b/docs/source/devguide/docbuild.rst @@ -14,6 +14,11 @@ Python API. That is, from the root directory of the OpenMC repository: python -m pip install ".[docs]" +The OpenMC documentation also uses Doxygen to automatically generate its +C/C++ API documentation directly from the docstrings available in the source +code. You will need to have a working installation of Doxygen to generate the +documentation locally. + ----------------------------------- Building Documentation as a Webpage ----------------------------------- diff --git a/docs/source/io_formats/geometry.rst b/docs/source/io_formats/geometry.rst index 60ff0afae..5cd18bef1 100644 --- a/docs/source/io_formats/geometry.rst +++ b/docs/source/io_formats/geometry.rst @@ -425,13 +425,13 @@ Each ```` element can have the following attributes or sub-eleme material) assignment. Required. :temperature: - Temperature(s) in [K] to assign to the cell. Must be ≥ 0. Multiple - space-separated values may be given. + Temperature(s) in [K] to assign to the cell. Must be greater than or equal + to 0. Multiple space-separated values may be given. *Default*: None :density: - Density in [g/cm³] to assign to the cell. Must be > 0. Requires a non-void + Density in [g/cm³] to assign to the cell. Must be greater than 0. Requires a non-void material fill. Multiple space-separated values may be given. *Default*: None diff --git a/include/openmc/capi.h b/include/openmc/capi.h index 6b78145a4..9f6987d74 100644 --- a/include/openmc/capi.h +++ b/include/openmc/capi.h @@ -9,14 +9,41 @@ extern "C" { #endif +//! Run a stochastic volume calculation +// +//! \return Status (negative if an error occurred) int openmc_calculate_volumes(); + int openmc_cell_filter_get_bins( int32_t index, const int32_t** cells, int32_t* n); + +//! Get the fill for a cell +// +//! \param index Index in the cells array +//! \param type Type of the fill +//! \param indices Array of material indices for cell +//! \param n Length of indices array +//! \return Status (negative if an error occurred) int openmc_cell_get_fill( int32_t index, int* type, int32_t** indices, int32_t* n); + +//! Get the ID of a cell +// +//! \param index Index in the cells array +//! \param id ID of the cell +//! \return Status (negative if an error occurred) int openmc_cell_get_id(int32_t index, int32_t* id); + +//! Get the temperature of a cell +// +//! \param index Index in the cells array +//! \param instance Which instance of the cell. If a null pointer is +//! passed, the temperature of the first instance is returned. +//! \param T temperature of the cell +//!\return Status (negative if an error occurred) int openmc_cell_get_temperature( int32_t index, const int32_t* instance, double* T); + int openmc_cell_get_density( int32_t index, const int32_t* instance, double* rho); int openmc_cell_get_translation(int32_t index, double xyz[]); @@ -280,7 +307,7 @@ int openmc_zernike_filter_set_params( int openmc_particle_filter_get_bins(int32_t idx, int32_t bins[]); //! Sets the mesh and energy grid for CMFD reweight -//! \param[in] meshtyally_id id of CMFD Mesh Tally +//! \param[in] meshtally_id id of CMFD Mesh Tally //! \param[in] cmfd_indices indices storing spatial and energy dimensions of //! CMFD problem \param[in] norm CMFD normalization factor void openmc_initialize_mesh_egrid( diff --git a/pyproject.toml b/pyproject.toml index 098487c06..c769fb7d7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -40,6 +40,7 @@ dependencies = [ [project.optional-dependencies] depletion-mpi = ["mpi4py"] docs = [ + "breathe", "sphinx", "sphinxcontrib-katex", "sphinx-numfig", From 05d01274a7ae5f999300843c6604a6cddf2b6546 Mon Sep 17 00:00:00 2001 From: Mazeyar Moeini Feizabadi Date: Sun, 19 Jul 2026 21:49:48 +0200 Subject: [PATCH 371/373] Add analytic tests for ray-traced intersection distances (#4014) --- CMakeLists.txt | 2 +- tests/cpp_unit_tests/CMakeLists.txt | 1 + tests/cpp_unit_tests/test_ray.cpp | 117 ++++++++++++++++++++++++++++ 3 files changed, 119 insertions(+), 1 deletion(-) create mode 100644 tests/cpp_unit_tests/test_ray.cpp diff --git a/CMakeLists.txt b/CMakeLists.txt index d5af01610..61d2cc6c5 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -532,7 +532,7 @@ else() endif() if(OPENMC_USE_DAGMC) - target_compile_definitions(libopenmc PRIVATE OPENMC_DAGMC_ENABLED) + target_compile_definitions(libopenmc PUBLIC OPENMC_DAGMC_ENABLED) target_link_libraries(libopenmc dagmc-shared) if(OPENMC_USE_UWUW) diff --git a/tests/cpp_unit_tests/CMakeLists.txt b/tests/cpp_unit_tests/CMakeLists.txt index ce7e539ea..3eb88f023 100644 --- a/tests/cpp_unit_tests/CMakeLists.txt +++ b/tests/cpp_unit_tests/CMakeLists.txt @@ -6,6 +6,7 @@ set(TEST_NAMES test_math test_mcpl_stat_sum test_mesh + test_ray test_region test_tensor # Add additional unit test files here diff --git a/tests/cpp_unit_tests/test_ray.cpp b/tests/cpp_unit_tests/test_ray.cpp new file mode 100644 index 000000000..c043c4d25 --- /dev/null +++ b/tests/cpp_unit_tests/test_ray.cpp @@ -0,0 +1,117 @@ +#include +#include + +#include +#include +#include + +#include "openmc/geometry.h" +#include "openmc/geometry_aux.h" +#include "openmc/ray.h" +#include "openmc/settings.h" +#include "openmc/surface.h" + +namespace { + +using Catch::Matchers::WithinAbs; + +constexpr double DISTANCE_TOLERANCE = 1.0e-12; + +class SphericalShellFixture { +public: + SphericalShellFixture() + : run_mode_(openmc::settings::run_mode), + root_universe_(openmc::model::root_universe), + n_coord_levels_(openmc::model::n_coord_levels) + { + openmc::settings::run_mode = openmc::RunMode::PLOTTING; + + constexpr auto geometry = R"( + + + + + + + )"; + + auto result = document_.load_string(geometry); + REQUIRE(result); + openmc::read_geometry_xml(document_.document_element()); + openmc::finalize_geometry(); + openmc::finalize_cell_densities(); + } + + ~SphericalShellFixture() + { + openmc::free_memory_geometry(); + openmc::free_memory_surfaces(); + openmc::model::universe_level_counts.clear(); + openmc::model::root_universe = root_universe_; + openmc::model::n_coord_levels = n_coord_levels_; + openmc::settings::run_mode = run_mode_; + } + +private: + pugi::xml_document document_; + openmc::RunMode run_mode_; + int root_universe_; + int n_coord_levels_; +}; + +class RecordingRay : public openmc::Ray { +public: + using Ray::Ray; + + void on_intersection() override + { + intersections.emplace_back( + traversal_distance_, boundary().surface_index() + 1); + } + + openmc::vector> intersections; +}; + +} // namespace + +TEST_CASE_METHOD(SphericalShellFixture, "Trace a single chord through a sphere") +{ + constexpr double impact_parameter = 1.5; + const double half_chord = + std::sqrt(4.0 - impact_parameter * impact_parameter); + + RecordingRay ray({-3.0, impact_parameter, 0.0}, {1.0, 0.0, 0.0}); + ray.trace(); + + REQUIRE(ray.intersections.size() == 2); + CHECK(ray.intersections[0].second == 2); + CHECK_THAT(ray.intersections[0].first, WithinAbs(0.0, DISTANCE_TOLERANCE)); + CHECK(ray.intersections[1].second == 2); + CHECK_THAT(ray.intersections[1].first, + WithinAbs(2.0 * half_chord, DISTANCE_TOLERANCE)); +} + +TEST_CASE_METHOD( + SphericalShellFixture, "Trace both segments of a spherical shell") +{ + constexpr double impact_parameter = 0.5; + const double outer = std::sqrt(4.0 - impact_parameter * impact_parameter); + const double inner = std::sqrt(1.0 - impact_parameter * impact_parameter); + + RecordingRay ray({-3.0, impact_parameter, 0.0}, {1.0, 0.0, 0.0}); + ray.trace(); + + REQUIRE(ray.intersections.size() == 4); + CHECK(ray.intersections[0].second == 2); + CHECK_THAT(ray.intersections[0].first, WithinAbs(0.0, DISTANCE_TOLERANCE)); + CHECK(ray.intersections[1].second == 1); + CHECK_THAT( + ray.intersections[1].first, WithinAbs(outer - inner, DISTANCE_TOLERANCE)); + CHECK(ray.intersections[2].second == 1); + CHECK_THAT( + ray.intersections[2].first, WithinAbs(outer + inner, DISTANCE_TOLERANCE)); + CHECK(ray.intersections[3].second == 2); + CHECK_THAT( + ray.intersections[3].first, WithinAbs(2.0 * outer, DISTANCE_TOLERANCE)); +} From 61c8a59cff0806384ee7c2662af9c995362a30d6 Mon Sep 17 00:00:00 2001 From: GuySten <62616591+GuySten@users.noreply.github.com> Date: Mon, 20 Jul 2026 17:52:30 +0300 Subject: [PATCH 372/373] Override NJOY default damage energy threshold (#4022) Co-authored-by: Paul Romano --- openmc/data/njoy.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/openmc/data/njoy.py b/openmc/data/njoy.py index ddc68cc37..7c99637f0 100644 --- a/openmc/data/njoy.py +++ b/openmc/data/njoy.py @@ -259,14 +259,14 @@ broadr / %%%%%%%%%%%%%%%%%%%%%%% Doppler broaden XS %%%%%%%%%%%%%%%%%%%%%%%%%%%% _TEMPLATE_HEATR = """ heatr / %%%%%%%%%%%%%%%%%%%%%%%%% Add heating kerma %%%%%%%%%%%%%%%%%%%%%%%%%%%% {nendf} {nheatr_in} {nheatr} / -{mat} 4 0 0 0 / +{mat} 4 0 0 0 0 {ed}/ 302 318 402 444 / """ _TEMPLATE_HEATR_LOCAL = """ heatr / %%%%%%%%%%%%%%%%% Add heating kerma (local photons) %%%%%%%%%%%%%%%%%%%% {nendf} {nheatr_in} {nheatr_local} / -{mat} 4 0 0 1 / +{mat} 4 0 0 1 0 {ed}/ 302 318 402 444 / """ @@ -411,7 +411,7 @@ def make_pendf(filename, pendf='pendf', **kwargs): def make_ace(filename, temperatures=None, acer=True, xsdir=None, output_dir=None, pendf=False, error=0.001, broadr=True, heatr=True, gaspr=True, purr=True, evaluation=None, - smoothing=True, **kwargs): + smoothing=True, displacement_energy=None, **kwargs): """Generate incident neutron ACE file from an ENDF file File names can be passed to @@ -463,6 +463,9 @@ def make_ace(filename, temperatures=None, acer=True, xsdir=None, indicates which evaluation should be used. smoothing : bool, optional If the smoothing option (ACER card 6) is on (True) or off (False). + displacement_energy : float, optional + Threshold displacement energy in [eV]. Used in HEATR to calculate + damage-energy cross section. When None, use NJOY defaults. **kwargs Keyword arguments passed to :func:`openmc.data.njoy.run` @@ -515,6 +518,7 @@ def make_ace(filename, temperatures=None, acer=True, xsdir=None, # heatr if heatr: + ed = displacement_energy if displacement_energy is not None else 0 nheatr_in = nlast nheatr_local = nheatr_in + 1 tapeout[nheatr_local] = (output_dir / "heatr_local") if heatr is True \ From 852f92780c9c82dae7f5fbcfff91165510719f90 Mon Sep 17 00:00:00 2001 From: Satoshi Misumi <18492524+lzpel@users.noreply.github.com> Date: Wed, 22 Jul 2026 00:45:41 +0900 Subject: [PATCH 373/373] Fix M_PI being unavailable where _USE_MATH_DEFINES comes too late (#4023) Co-authored-by: Paul Romano --- examples/custom_source/source_ring.cpp | 1 + .../parameterized_source_ring.cpp | 1 + src/external/quartic_solver.cpp | 2 +- src/mesh.cpp | 13 ++++++------- src/plot.cpp | 3 +-- 5 files changed, 10 insertions(+), 10 deletions(-) diff --git a/examples/custom_source/source_ring.cpp b/examples/custom_source/source_ring.cpp index 5ab531a4a..bce6c27eb 100644 --- a/examples/custom_source/source_ring.cpp +++ b/examples/custom_source/source_ring.cpp @@ -1,3 +1,4 @@ +#define _USE_MATH_DEFINES #include // for M_PI #include // for unique_ptr diff --git a/examples/parameterized_custom_source/parameterized_source_ring.cpp b/examples/parameterized_custom_source/parameterized_source_ring.cpp index 9756e1b97..3aabf3581 100644 --- a/examples/parameterized_custom_source/parameterized_source_ring.cpp +++ b/examples/parameterized_custom_source/parameterized_source_ring.cpp @@ -1,3 +1,4 @@ +#define _USE_MATH_DEFINES #include #include #include diff --git a/src/external/quartic_solver.cpp b/src/external/quartic_solver.cpp index 915020ffa..71bdb25c3 100644 --- a/src/external/quartic_solver.cpp +++ b/src/external/quartic_solver.cpp @@ -1,5 +1,5 @@ -#include #define _USE_MATH_DEFINES // to make M_PI declared in Intel and MSVC compilers +#include #include #include #include diff --git a/src/mesh.cpp b/src/mesh.cpp index 89d1ff24b..b05560d2a 100644 --- a/src/mesh.cpp +++ b/src/mesh.cpp @@ -1,11 +1,10 @@ #include "openmc/mesh.h" #include // for copy, equal, min, min_element #include -#include // for uint64_t -#include // for memcpy -#define _USE_MATH_DEFINES // to make M_PI declared in Intel and MSVC compilers -#include // for ceil -#include // for size_t +#include // for ceil +#include // for size_t +#include // for uint64_t +#include // for memcpy #include #include // for accumulate #include @@ -1829,7 +1828,7 @@ StructuredMesh::MeshIndex CylindricalMesh::get_indices( } else { mapped_r[1] = std::atan2(r.y, r.x); if (mapped_r[1] < 0) - mapped_r[1] += 2 * M_PI; + mapped_r[1] += 2 * PI; } MeshIndex idx = StructuredMesh::get_indices(mapped_r, in_mesh); @@ -2123,7 +2122,7 @@ StructuredMesh::MeshIndex SphericalMesh::get_indices( mapped_r[1] = std::acos(r.z / mapped_r.x); mapped_r[2] = std::atan2(r.y, r.x); if (mapped_r[2] < 0) - mapped_r[2] += 2 * M_PI; + mapped_r[2] += 2 * PI; } MeshIndex idx = StructuredMesh::get_indices(mapped_r, in_mesh); diff --git a/src/plot.cpp b/src/plot.cpp index 96df1c5be..5c4eb9460 100644 --- a/src/plot.cpp +++ b/src/plot.cpp @@ -1,7 +1,6 @@ #include "openmc/plot.h" #include -#define _USE_MATH_DEFINES // to make M_PI declared in Intel and MSVC compilers #include #include #include @@ -1328,7 +1327,7 @@ std::pair RayTracePlot::get_pixel_ray( int horiz, int vert) const { // Compute field of view in radians - constexpr double DEGREE_TO_RADIAN = M_PI / 180.0; + constexpr double DEGREE_TO_RADIAN = PI / 180.0; double horiz_fov_radians = horizontal_field_of_view_ * DEGREE_TO_RADIAN; double p0 = static_cast(pixels()[0]); double p1 = static_cast(pixels()[1]);