Merge remote-tracking branch 'upstream/develop' into cmfd-omp

CMakeLists.txt

@@ -120,6 +120,11 @@ target_include_directories(pugixml PUBLIC vendor/pugixml/)
 # xtensor header-only library
 #===============================================================================
 
+# CMake 3.13+ will complain about policy CMP0079 unless it is set explicitly
+if (NOT (CMAKE_VERSION VERSION_LESS 3.13))
+  cmake_policy(SET CMP0079 NEW)
+endif()
+
 add_subdirectory(vendor/xtl)
 add_subdirectory(vendor/xtensor)
 target_link_libraries(xtensor INTERFACE xtl)

docs/source/_templates/myintegrator.rst

@@ -0,0 +1,9 @@
+{{ fullname }}
+{{ underline }}
+
+.. currentmodule:: {{ module }}
+
+.. autoclass:: {{ objname }}
+    :members:
+    :inherited-members:
+    :special-members: __call__, __len__, __iter__

docs/source/developers.rst

@@ -1,28 +0,0 @@
-.. _developers:
-
-================
-Development Team
-================
-
-The following people have contributed to development of the OpenMC Monte Carlo
-code:
-
-* `Paul Romano <https://github.com/paulromano>`_
-* `Bryan Herman <https://github.com/bhermanmit>`_
-* `Nick Horelik <https://github.com/nhorelik>`_
-* `Adam Nelson <https://github.com/nelsonag>`_
-* `Jon Walsh <https://github.com/walshjon>`_
-* `Sterling Harper <https://github.com/smharper>`_
-* `Will Boyd <https://github.com/wbinventor>`_
-* `Samuel Shaner <https://github.com/samuelshaner>`_
-* `Jingang Liang <https://github.com/liangjg>`_
-* `Colin Josey <https://github.com/cjosey>`_
-* `Amanda Lund <https://github.com/amandalund>`_
-* `Guillaume Giudicelli <https://github.com/giudgiud>`_
-* `Isaac Meyer <https://github.com/icmeyer>`_
-* `Patrick Shriwise <https://github.com/pshriwise>`_
-* `Shikhar Kumar <https://github.com/shikhar413>`_
-* `Andrew Davis <https://github.com/makeclean>`_
-* `Benoit Forget <http://web.mit.edu/nse/people/faculty/forget.html>`_
-* `Kord Smith <http://web.mit.edu/nse/people/faculty/smith.html>`_
-* `Andrew Siegel <http://www.mcs.anl.gov/person/andrew-siegel>`_

docs/source/index.rst

@@ -44,4 +44,3 @@ list <https://groups.google.com/forum/?fromgroups=#!forum/openmc-users>`_.
     io_formats/index
     publications
     license
-    developers

docs/source/license.rst

@@ -4,7 +4,7 @@
 License Agreement
 =================
 
-Copyright © 2011-2018 Massachusetts Institute of Technology and OpenMC contributors
+Copyright © 2011-2019 Massachusetts Institute of Technology and OpenMC contributors
 
 Permission is hereby granted, free of charge, to any person obtaining a copy of
 this software and associated documentation files (the "Software"), to deal in

docs/source/publications.rst

@@ -57,6 +57,9 @@ Benchmarking
 Coupling and Multi-physics
 --------------------------
 
+- Miriam A. Kreher, Benoit Forget, and Kord Smith, "Single-Batch Monte Carlo
+  Multiphysics Coupling," *Proc. M&C*, Portland, Oregon, Aug. 25-29 (2019).
+
 - Ze-Long Zhao, Yongwei Yang, and Shuang Hong, "`Application of FLUKA and OpenMC
   in coupled physics calculation of target and subcritical reactor for ADS
   <https://doi.org/10.1007/s41365-018-0539-1>`_," *Nucl. Sci. Tech.*, **30**: 10
@@ -113,6 +116,10 @@ Coupling and Multi-physics
 Geometry and Visualization
 --------------------------
 
+- Sterling Harper, Paul Romano, Benoit Forget, and Kord Smith, "Efficient
+  dynamic threadsafe neighbor lists for Monte Carlo ray tracing," *Proc. M&C*,
+  Portland, Oregon, Aug. 25-29 (2019).
+
 - Jin-Yang Li, Long Gu, Hu-Shan Xu, Nadezha Korepanova, Rui Yu, Yan-Lei Zhu, and
   Chang-Ping Qin, "`CAD modeling study on FLUKA and OpenMC for accelerator
   driven system simulation <https://doi.org/10.1016/j.anucene.2017.12.050>`_",
@@ -303,6 +310,11 @@ Multigroup Cross Section Generation
 Doppler Broadening
 ------------------
 
+- Jonathan A. Walsh, Benoit Forget, Kord S. Smith, and Forrest B. Brown,
+  "`On-the-fly Doppler broadening of unresolved resonance region cross sections
+  <https://doi.org/10.1016/j.pnucene.2017.05.032>`_," *Prog. Nucl. Energy*,
+  **101**, 444-460 (2017).
+
 - Colin Josey, Pablo Ducru, Benoit Forget, and Kord Smith, "`Windowed multipole
   for cross section Doppler broadening
   <https://doi.org/10.1016/j.jcp.2015.08.013>`_," *J. Comput. Phys.*, **307**,
@@ -313,6 +325,12 @@ Doppler Broadening
   via Probability Band Interpolation," *Proc. PHYSOR*, Sun Valley, Idaho, May
   1-5, 2016.
 
+- Jonathan A. Walsh, Benoit Forget, Kord S. Smith, Brian C. Kiedrowski, and
+  Forrest B. Brown, "`Direct, on-the-fly calculation of unresolved resonance
+  region cross sections in Monte Carlo simulations
+  <http://hdl.handle.net/1721.1/108644>`_," *Proc. Joint Int. Conf. M&C+SNA+MC*,
+  Nashville, Tennessee, Apr. 19--23 (2015).
+
 - Colin Josey, Benoit Forget, and Kord Smith, "`Windowed multipole sensitivity
   to target accuracy of the optimization procedure
   <https://doi.org/10.1080/00223131.2015.1035353>`_,"
@@ -366,11 +384,6 @@ Nuclear Data
   <https://doi.org/10.1016/j.cpc.2015.05.025>`_", *Comput. Phys. Commun.*,
   **196**, 134-142 (2015).
 
-- Jonathan A. Walsh, Benoit Forget, Kord S. Smith, Brian C. Kiedrowski, and
-  Forrest B. Brown, "Direct, on-the-fly calculation of unresolved resonance
-  region cross sections in Monte Carlo simulations," *Proc. Joint
-  Int. Conf. M&C+SNA+MC*, Nashville, Tennessee, Apr. 19--23 (2015).
-
 - Amanda L. Lund, Andrew R. Siegel, Benoit Forget, Colin Josey, and
   Paul K. Romano, "Using fractional cascading to accelerate cross section
   lookups in Monte Carlo particle transport calculations," *Proc. Joint
@@ -481,6 +494,10 @@ Parallelism
 Depletion
 ---------
 
+- Jose L. Salcedo-Perez, Benoit Forget, Kord Smith, and Paul Romano, "Hybrid
+  tallies to improve performance in depletion Monte Carlo simulations," *Proc.
+  M&C*, Aug. 25-29 (2019).
+
 - Zhao-Qing Liu, Ze-Long Zhao, Yong-Wei Yang, Yu-Cui Gao, Hai-Yan Meng, and
   Qing-Yu Gao, "`Development and validation of depletion code system IMPC-Burnup
   for ADS <https://doi.org/10.1007/s41365-019-0560-z>`_," *Nucl. Sci. Tech.*,

docs/source/pythonapi/deplete.rst

@@ -6,26 +6,26 @@
 
 .. module:: openmc.deplete
 
-Several functions are provided that implement different time-integration
+Several classes are provided that implement different time-integration
 algorithms for depletion calculations, which are described in detail in Colin
 Josey's thesis, `Development and analysis of high order neutron
 transport-depletion coupling algorithms <http://hdl.handle.net/1721.1/113721>`_.
 
 .. autosummary::
-   :toctree: generated
-   :nosignatures:
-   :template: myfunction.rst
+    :toctree: generated
+    :nosignatures:
+    :template:  myintegrator.rst
 
-   integrator.predictor
-   integrator.cecm
-   integrator.celi
-   integrator.leqi
-   integrator.cf4
-   integrator.epc_rk4
-   integrator.si_celi
-   integrator.si_leqi
+    PredictorIntegrator
+    CECMIntegrator
+    CELIIntegrator
+    CF4Integrator
+    EPCRK4Integrator
+    LEQIIntegrator
+    SICELIIntegrator
+    SILEQIIntegrator
 
-Each of these functions expects a "transport operator" to be passed. An operator
+Each of these classes expects a "transport operator" to be passed. An operator
 specific to OpenMC is available using the following class:
 
 .. autosummary::
@@ -65,6 +65,8 @@ for a depletion chain:
    DecayTuple
    Nuclide
    ReactionTuple
+   FissionYieldDistribution
+   FissionYield
 
 The following classes are used during a depletion simulation and store auxiliary
 data, such as number densities and reaction rates for each material.
@@ -75,13 +77,25 @@ data, such as number densities and reaction rates for each material.
    :template: myclass.rst
 
    AtomNumber
-   ChainFissionHelper
-   DirectReactionRateHelper
    OperatorResult
    ReactionRates
    Results
    ResultsList
 
+The following classes are used to help the :class:`openmc.deplete.Operator`
+compute quantities like effective fission yields, reaction rates, and
+total system energy.
+
+.. autosummary::
+   :toctree: generated
+   :nosignatures:
+   :template: myclass.rst
+
+   helpers.AveragedFissionYieldHelper
+   helpers.ChainFissionHelper
+   helpers.ConstantFissionYieldHelper
+   helpers.DirectReactionRateHelper
+   helpers.FissionYieldCutoffHelper
 
 The following classes are abstract classes that can be used to extend the
 :mod:`openmc.deplete` capabilities:
@@ -91,11 +105,24 @@ The following classes are abstract classes that can be used to extend the
    :nosignatures:
    :template: myclass.rst
 
-   ReactionRateHelper
    EnergyHelper
+   FissionYieldHelper
+   ReactionRateHelper
+   TalliedFissionYieldHelper
    TransportOperator
 
-Each of the integrator functions also relies on a number of "helper" functions
+Custom integrators can be developed by subclassing from the following abstract
+base classes:
+
+.. autosummary::
+   :toctree: generated
+   :nosignatures:
+   :template: myintegrator.rst
+
+   Integrator
+   SIIntegrator
+
+Each of the integrator classes also relies on a number of "helper" functions
 as follows:
 
 .. autosummary::
@@ -103,5 +130,5 @@ as follows:
    :nosignatures:
    :template: myfunction.rst
 
-   integrator.CRAM16
-   integrator.CRAM48
+   cram.CRAM16
+   cram.CRAM48

docs/source/usersguide/geometry.rst

@@ -25,7 +25,7 @@ surface is a locus of zeros of a function of Cartesian coordinates
 
 Defining a surface alone is not sufficient to specify a volume -- in order to
 define an actual volume, one must reference the *half-space* of a surface. A
-surface half-space is the region whose points satisfy a positive of negative
+surface half-space is the region whose points satisfy a positive or negative
 inequality of the surface equation. For example, for a sphere of radius one
 centered at the origin, the surface equation is :math:`f(x,y,z) = x^2 + y^2 +
 z^2 - 1 = 0`. Thus, we say that the negative half-space of the sphere, is

docs/source/usersguide/scripts.rst

@@ -106,6 +106,37 @@ Compton profile data using an existing data library from `Geant4
 <http://geant4.cern.ch/>`_. Note that OpenMC includes this data file by default
 so it should not be necessary in practice to generate it yourself.
 
+
+.. _scripts_depletion_chain:
+
+-------------------------------
+``openmc-make-depletion-chain``
+-------------------------------
+
+This script generates a depletion chain file called ``chain_endfb71.xml``
+using ENDF/B-VII.1 nuclear data. If the :envvar:`OPENMC_ENDF_DATA` variable
+is not set, and ``"neutron"``, ``"decay"``, ``"nfy"`` directories
+do not exist, then ENDF/B-VII.1 data will be downloaded.
+
+.. _scripts_depletion_chain_casl:
+
+------------------------------------
+``openmc-make-depletion-chain-casl``
+------------------------------------
+
+This script generates a depletion chain called ``chain_casl.xml``
+using ENDF/B-VII.1 nuclear data for a simplified chain.
+The nuclides were chosen by CASL-ORIGEN, which can be found in
+Appendix A of Kang Seog Kim, `"Specification for the VERA Depletion
+Benchmark Suite" <https://doi.org/10.2172/1256820>`_,
+CASL-U-2015-1014-000, Rev. 0, ORNL/TM-2016/53, 2016.
+``Te129`` has been added into this chain due to its link to
+``I129`` production.
+
+If the :envvar:`OPENMC_ENDF_DATA` variable is not set,
+and ``"neutron"``, ``"decay"``, ``"nfy"`` directories
+to not exist, then ENDF/B-VII.1 data will be downloaded.
+
 .. _scripts_stopping:
 
 -------------------------------

include/openmc/capi.h

@@ -21,6 +21,10 @@ extern "C" {
   int openmc_cell_set_temperature(int32_t index, double T, const int32_t* instance);
   int openmc_energy_filter_get_bins(int32_t index, const double** energies, size_t* n);
   int openmc_energy_filter_set_bins(int32_t index, size_t n, const double* energies);
+  int openmc_energyfunc_filter_get_energy(int32_t index, size_t* n, const double** energy);
+  int openmc_energyfunc_filter_get_y(int32_t index, size_t* n, const double** y);
+  int openmc_energyfunc_filter_set_data(int32_t index, size_t n,
+                                        const double* energies, const double* y);
   int openmc_extend_cells(int32_t n, int32_t* index_start, int32_t* index_end);
   int openmc_extend_filters(int32_t n, int32_t* index_start, int32_t* index_end);
   int openmc_extend_materials(int32_t n, int32_t* index_start, int32_t* index_end);

include/openmc/nuclide.h

@@ -126,6 +126,12 @@ namespace data {
 extern std::array<double, 2> energy_min;
 extern std::array<double, 2> energy_max;
 
+//! Minimum temperature in [K] that nuclide data is available at
+extern double temperature_min;
+
+//! Maximum temperature in [K] that nuclide data is available at
+extern double temperature_max;
+
 extern std::vector<std::unique_ptr<Nuclide>> nuclides;
 extern std::unordered_map<std::string, int> nuclide_map;
 

include/openmc/tallies/filter_energyfunc.h

@@ -40,6 +40,13 @@ public:
 
   std::string text_label(int bin) const override;
 
+  //----------------------------------------------------------------------------
+  // Accessors
+
+  const std::vector<double>& energy() const { return energy_; }
+  const std::vector<double>& y() const { return y_; }
+  void set_data(gsl::span<const double> energy, gsl::span<const double> y);
+
 private:
   //----------------------------------------------------------------------------
   // Data members

man/man1/openmc.1

@@ -54,7 +54,7 @@ Indicates the default path to an HDF5 file that contains multi-group cross
 section libraries if the user has not specified the <cross_sections> tag in
 .I materials.xml\fP.
 .SH LICENSE
-Copyright \(co 2011-2018 Massachusetts Institute of Technology and OpenMC
+Copyright \(co 2011-2019 Massachusetts Institute of Technology and OpenMC
 contributors.
 .PP
 Permission is hereby granted, free of charge, to any person obtaining a copy of

openmc/capi/filter.py

@@ -34,6 +34,18 @@ _dll.openmc_energy_filter_get_bins.errcheck = _error_handler
 _dll.openmc_energy_filter_set_bins.argtypes = [c_int32, c_size_t, POINTER(c_double)]
 _dll.openmc_energy_filter_set_bins.restype = c_int
 _dll.openmc_energy_filter_set_bins.errcheck = _error_handler
+_dll.openmc_energyfunc_filter_set_data.restype = c_int
+_dll.openmc_energyfunc_filter_set_data.errcheck = _error_handler
+_dll.openmc_energyfunc_filter_set_data.argtypes = [
+    c_int32, c_size_t, POINTER(c_double), POINTER(c_double)]
+_dll.openmc_energyfunc_filter_get_energy.resttpe = c_int
+_dll.openmc_energyfunc_filter_get_energy.errcheck = _error_handler
+_dll.openmc_energyfunc_filter_get_energy.argtypes = [
+    c_int32, POINTER(c_size_t), POINTER(POINTER(c_double))]
+_dll.openmc_energyfunc_filter_get_y.resttpe = c_int
+_dll.openmc_energyfunc_filter_get_y.errcheck = _error_handler
+_dll.openmc_energyfunc_filter_get_y.argtypes = [
+    c_int32, POINTER(c_size_t), POINTER(POINTER(c_double))]
 _dll.openmc_filter_get_id.argtypes = [c_int32, POINTER(c_int32)]
 _dll.openmc_filter_get_id.restype = c_int
 _dll.openmc_filter_get_id.errcheck = _error_handler
@@ -201,6 +213,48 @@ class DistribcellFilter(Filter):
 class EnergyFunctionFilter(Filter):
     filter_type = 'energyfunction'
 
+    def __new__(cls, energy=None, y=None, uid=None, new=True, index=None):
+        return super().__new__(cls, uid=uid, new=new, index=index)
+
+    def __init__(self, energy=None, y=None, uid=None, new=True, index=None):
+        if (energy is None) != (y is None):
+            raise AttributeError("Need both energy and y or neither")
+        super().__init__(uid, new, index)
+        if energy is not None:
+            self.set_data(energy, y)
+
+    def set_data(self, energy, y):
+        """Set the interpolation information for the filter
+
+        Parameters
+        ----------
+        energy : numpy.ndarray
+            Independent variable for the interpolation
+        y : numpy.ndarray
+            Dependent variable for the interpolation
+        """
+        energy_array = np.asarray(energy)
+        y_array = np.asarray(y)
+        energy_p = energy_array.ctypes.data_as(POINTER(c_double))
+        y_p = y_array.ctypes.data_as(POINTER(c_double))
+
+        _dll.openmc_energyfunc_filter_set_data(
+            self._index, len(energy_array), energy_p, y_p)
+
+    @property
+    def energy(self):
+        return self._get_attr(_dll.openmc_energyfunc_filter_get_energy)
+
+    @property
+    def y(self):
+        return self._get_attr(_dll.openmc_energyfunc_filter_get_y)
+
+    def _get_attr(self, cfunc):
+        array_p = POINTER(c_double)()
+        n = c_size_t()
+        cfunc(self._index, n, array_p)
+        return as_array(array_p, (n.value, ))
+
 
 class LegendreFilter(Filter):
     filter_type = 'legendre'

openmc/data/data.py

@@ -358,7 +358,12 @@ def zam(name):
         symbol, A, state = _GND_NAME_RE.match(name).groups()
     except AttributeError:
         raise ValueError("'{}' does not appear to be a nuclide name in GND "
-                         "format.".format(name))
+                         "format".format(name))
+
+    if symbol not in ATOMIC_NUMBER:
+        raise ValueError("'{}' is not a recognized element symbol"
+                         .format(symbol))
+
     metastable = int(state[2:]) if state else 0
     return (ATOMIC_NUMBER[symbol], int(A), metastable)
 

openmc/data/neutron.py

@@ -1,11 +1,9 @@
-import sys
 from collections import OrderedDict
-from collections.abc import Iterable, Mapping, MutableMapping
+from collections.abc import Mapping, MutableMapping
 from io import StringIO
 from math import log10
 from numbers import Integral, Real
 import os
-import shutil
 import tempfile
 from warnings import warn
 
@@ -15,7 +13,8 @@ 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 .endf import Evaluation, SUM_RULES, get_head_record, get_tab1_record
+from .endf import (
+    Evaluation, SUM_RULES, get_head_record, get_tab1_record, get_evaluations)
 from .fission_energy import FissionEnergyRelease
 from .function import Tabulated1D, Sum, ResonancesWithBackground
 from .grid import linearize, thin
@@ -453,7 +452,7 @@ class IncidentNeutron(EqualityMixin):
             if rx.redundant:
                 photon_rx = any(p.particle == 'photon' for p in rx.products)
                 keep_mts = (4, 16, 103, 104, 105, 106, 107,
-                            203, 204, 205, 206, 207, 301, 444)
+                            203, 204, 205, 206, 207, 301, 318, 444)
                 if not (photon_rx or rx.mt in keep_mts):
                     continue
 
@@ -554,6 +553,20 @@ class IncidentNeutron(EqualityMixin):
             fer_group = group['fission_energy_release']
             data.fission_energy = FissionEnergyRelease.from_hdf5(fer_group)
 
+        # Rebuild non-fission heating
+        total_heating = data.reactions.get(301)
+        fission_heating = data.reactions.get(318)
+        if total_heating is not None and fission_heating is not None:
+            non_fission_heating = Reaction(999)
+            non_fission_heating.redundant = True
+            for strT, total in total_heating.xs.items():
+                fission = fission_heating.xs.get(strT)
+                if fission is None:
+                    continue
+                non_fission_heating.xs[strT] = Tabulated1D(
+                    total.x, total.y - fission(total.x))
+            data.reactions[999] = non_fission_heating
+
         return data
 
     @classmethod
@@ -801,14 +814,14 @@ class IncidentNeutron(EqualityMixin):
         """
         with tempfile.TemporaryDirectory() as tmpdir:
             # Run NJOY to create an ACE library
-            kwargs.setdefault('ace', os.path.join(tmpdir, 'ace'))
-            kwargs.setdefault('xsdir', os.path.join(tmpdir, 'xsdir'))
-            kwargs.setdefault('pendf', os.path.join(tmpdir, 'pendf'))
+            kwargs.setdefault("output_dir", tmpdir)
+            for key in ("acer", "pendf", "heatr", "broadr", "gaspr", "purr"):
+                kwargs.setdefault(key, os.path.join(kwargs["output_dir"], key))
             kwargs['evaluation'] = evaluation
             make_ace(filename, temperatures, **kwargs)
 
             # Create instance from ACE tables within library
-            lib = Library(kwargs['ace'])
+            lib = Library(kwargs['acer'])
             data = cls.from_ace(lib.tables[0])
             for table in lib.tables[1:]:
                 data.add_temperature_from_ace(table)
@@ -817,6 +830,29 @@ class IncidentNeutron(EqualityMixin):
             ev = evaluation if evaluation is not None else Evaluation(filename)
             if (1, 458) in ev.section:
                 data.fission_energy = FissionEnergyRelease.from_endf(ev, data)
+                # Add 318 fission heating data from heatr
+                non_fission_heating = Reaction(999)
+                non_fission_heating.redundant = True
+                fission_heating = Reaction(318)
+
+                heatr_evals = get_evaluations(kwargs["heatr"])
+                for heatr in heatr_evals:
+                    temp = "{}K".format(round(heatr.target["temperature"]))
+                    f318 = StringIO(heatr.section[3, 318])
+                    get_head_record(f318)
+                    _params, fission_kerma = get_tab1_record(f318)
+                    fission_heating.xs[temp] = fission_kerma
+                    total_heating_xs = data.reactions[301].xs.get(temp)
+                    if total_heating_xs is None:
+                        continue
+                    non_fission_heating.xs[temp] = Tabulated1D(
+                        fission_kerma.x,
+                        total_heating_xs(fission_kerma.x) - fission_kerma.y,
+                        breakpoints=fission_kerma.breakpoints,
+                        interpolation=fission_kerma.interpolation)
+
+                data.reactions[318] = fission_heating
+                data.reactions[999] = non_fission_heating
 
             # Add 0K elastic scattering cross section
             if '0K' not in data.energy:

openmc/data/njoy.py

@@ -1,11 +1,10 @@
-import argparse
 from collections import namedtuple
 from io import StringIO
 import os
 import shutil
 from subprocess import Popen, PIPE, STDOUT, CalledProcessError
-import sys
 import tempfile
+from pathlib import Path
 
 from . import endf
 
@@ -215,11 +214,21 @@ def make_pendf(filename, pendf='pendf', error=0.001, stdout=False):
              heatr=False, purr=False, acer=False, stdout=stdout)
 
 
-def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
-             error=0.001, broadr=True, heatr=True, gaspr=True, purr=True,
-             acer=True, evaluation=None, **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,
+             **kwargs):
     """Generate incident neutron ACE file from an ENDF file
 
+    File names can be passed to
+    ``[acer, xsdir, pendf, broadr, heatr, gaspr, purr]``
+    to specify the exact output for the given module.
+    Otherwise, the files will be writen to the current directory
+    or directory specified by ``output_dir``. Default file
+    names mirror the variable names, e.g. ``heatr`` output
+    will be written to a file named ``heatr`` unless otherwise
+    specified.
+
     Parameters
     ----------
     filename : str
@@ -227,24 +236,34 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
     temperatures : iterable of float, optional
         Temperatures in Kelvin to produce ACE files at. If omitted, data is
         produced at room temperature (293.6 K).
-    ace : str, optional
-        Path of ACE file to write
+    acer : bool or str, optional
+        Flag indicating if acer should be run. If a string is give, write the
+        resulting ``ace`` file to this location. Path of ACE file to write.
+        Defaults to ``"ace"``
     xsdir : str, optional
-        Path of xsdir file to write
+        Path of xsdir file to write. Defaults to ``"xsdir"`` in the same
+        directory as ``acer``
+    output_dir : str, optional
+        Directory to write output for requested modules. If not provided
+        and at least one of ``[pendf, broadr, heatr, gaspr, purr, acer]``
+        is ``True``, then write output files to current directory. If given,
+        must be a path to a directory.
     pendf : str, optional
         Path of pendf file to write. If omitted, the pendf file is not saved.
     error : float, optional
         Fractional error tolerance for NJOY processing
-    broadr : bool, optional
-        Indicating whether to Doppler broaden XS when running NJOY
-    heatr : bool, optional
-        Indicating whether to add heating kerma when running NJOY
-    gaspr : bool, optional
-        Indicating whether to add gas production data when running NJOY
-    purr : bool, optional
-        Indicating whether to add probability table when running NJOY
-    acer : bool, optional
-        Indicating whether to generate ACE file when running NJOY
+    broadr : bool or str, optional
+        Indicating whether to Doppler broaden XS when running NJOY. If string,
+        write the output tape to this file.
+    heatr : bool or str, optional
+        Indicating whether to add heating kerma when running NJOY. If string,
+        write the output tape to this file.
+    gaspr : bool or str, optional
+        Indicating whether to add gas production data when running NJOY.
+        If string, write the output tape to this file.
+    purr : bool or str, optional
+        Indicating whether to add probability table when running NJOY.
+        If string, write the output tape to this file.
     evaluation : openmc.data.endf.Evaluation, optional
         If the ENDF file contains multiple material evaluations, this argument
         indicates which evaluation should be used.
@@ -255,8 +274,17 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
     ------
     subprocess.CalledProcessError
         If the NJOY process returns with a non-zero status
+    IOError
+        If ``output_dir`` does not point to a directory
 
     """
+    if output_dir is None:
+        output_dir = Path()
+    else:
+        output_dir = Path(output_dir)
+        if not output_dir.is_dir():
+            raise IOError("{} is not a directory".format(output_dir))
+
     ev = evaluation if evaluation is not None else endf.Evaluation(filename)
     mat = ev.material
     zsymam = ev.target['zsymam']
@@ -275,8 +303,8 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
     nendf, npendf = 20, 21
     tapein = {nendf: filename}
     tapeout = {}
-    if pendf is not None:
-        tapeout[npendf] = pendf
+    if pendf:
+        tapeout[npendf] = (output_dir / "pendf") if pendf is True else pendf
 
     # reconr
     commands += _TEMPLATE_RECONR
@@ -285,6 +313,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
     # broadr
     if broadr:
         nbroadr = nlast + 1
+        tapeout[nbroadr] = (output_dir / "broadr") if broadr is True else broadr
         commands += _TEMPLATE_BROADR
         nlast = nbroadr
 
@@ -292,6 +321,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
     if heatr:
         nheatr_in = nlast
         nheatr = nheatr_in + 1
+        tapeout[nheatr] = (output_dir / "heatr") if heatr is True else heatr
         commands += _TEMPLATE_HEATR
         nlast = nheatr
 
@@ -299,6 +329,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
     if gaspr:
         ngaspr_in = nlast
         ngaspr = ngaspr_in + 1
+        tapeout[ngaspr] = (output_dir / "gaspr") if gaspr is True else gaspr
         commands += _TEMPLATE_GASPR
         nlast = ngaspr
 
@@ -306,6 +337,7 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
     if purr:
         npurr_in = nlast
         npurr = npurr_in + 1
+        tapeout[npurr] = (output_dir / "purr") if purr is True else purr
         commands += _TEMPLATE_PURR
         nlast = npurr
 
@@ -323,19 +355,21 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
             commands += _TEMPLATE_ACER.format(**locals())
 
             # Indicate tapes to save for each ACER run
-            tapeout[nace] = fname.format(ace, temperature)
-            tapeout[ndir] = fname.format(xsdir, temperature)
+            tapeout[nace] = fname.format("ace", temperature)
+            tapeout[ndir] = fname.format("xsdir", temperature)
     commands += 'stop\n'
     run(commands, tapein, tapeout, **kwargs)
 
     if acer:
-        with open(ace, 'w') as ace_file, open(xsdir, 'w') as xsdir_file:
+        ace = (output_dir / "ace") if acer is True else Path(acer)
+        xsdir = (ace.parent / "xsdir") if xsdir is None else xsdir
+        with ace.open('w') as ace_file, xsdir.open('w') as xsdir_file:
             for temperature in temperatures:
                 # Get contents of ACE file
-                text = open(fname.format(ace, temperature), 'r').read()
+                text = open(fname.format("ace", temperature), 'r').read()
 
-                # If the target is metastable, make sure that ZAID in the ACE file reflects
-                # this by adding 400
+                # If the target is metastable, make sure that ZAID in the ACE
+                # file reflects this by adding 400
                 if ev.target['isomeric_state'] > 0:
                     mass_first_digit = int(text[3])
                     if mass_first_digit <= 2:
@@ -345,13 +379,13 @@ def make_ace(filename, temperatures=None, ace='ace', xsdir='xsdir', pendf=None,
                 ace_file.write(text)
 
                 # Concatenate into destination xsdir file
-                text = open(fname.format(xsdir, temperature), 'r').read()
+                text = open(fname.format("xsdir", temperature), 'r').read()
                 xsdir_file.write(text)
 
         # Remove ACE/xsdir files for each temperature
         for temperature in temperatures:
-            os.remove(fname.format(ace, temperature))
-            os.remove(fname.format(xsdir, temperature))
+            os.remove(fname.format("ace", temperature))
+            os.remove(fname.format("xsdir", temperature))
 
 
 def make_ace_thermal(filename, filename_thermal, temperatures=None,

openmc/data/reaction.py

@@ -54,6 +54,7 @@ REACTION_NAME = {1: '(n,total)', 2: '(n,elastic)', 4: '(n,level)',
                  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',
+                 318: "fission-heating", 999: "non-fission-heating",
                  649: '(n,pc)', 699: '(n,dc)', 749: '(n,tc)', 799: '(n,3Hec)',
                  849: '(n,ac)', 891: '(n,2nc)'}
 REACTION_NAME.update({i: '(n,n{})'.format(i - 50) for i in range(50, 91)})

openmc/deplete/__init__.py

@@ -38,4 +38,4 @@ from .reaction_rates import *
 from .abc import *
 from .results import *
 from .results_list import *
-from .integrator import *
+from .integrators import *

openmc/deplete/_matrix_funcs.py

@@ -0,0 +1,80 @@
+"""Functions to form the special matrix for depletion"""
+
+
+def celi_f1(chain, rates, fission_yields=None):
+    return (5 / 12 * chain.form_matrix(rates[0], fission_yields)
+            + 1 / 12 * chain.form_matrix(rates[1], fission_yields))
+
+
+def celi_f2(chain, rates, fission_yields=None):
+    return (1 / 12 * chain.form_matrix(rates[0], fission_yields)
+            + 5 / 12 * chain.form_matrix(rates[1], fission_yields))
+
+
+def cf4_f1(chain, rates, fission_yields=None):
+    return 1 / 2 * chain.form_matrix(rates, fission_yields)
+
+
+def cf4_f2(chain, rates, fission_yields=None):
+    return (-1 / 2 * chain.form_matrix(rates[0], fission_yields)
+            + chain.form_matrix(rates[1], fission_yields))
+
+
+def cf4_f3(chain, rates, fission_yields=None):
+    return (1 / 4 * chain.form_matrix(rates[0], fission_yields)
+            + 1 / 6 * chain.form_matrix(rates[1], fission_yields)
+            + 1 / 6 * chain.form_matrix(rates[2], fission_yields)
+            - 1 / 12 * chain.form_matrix(rates[3], fission_yields))
+
+
+def cf4_f4(chain, rates, fission_yields=None):
+    return (-1 / 12 * chain.form_matrix(rates[0], fission_yields)
+            + 1 / 6 * chain.form_matrix(rates[1], fission_yields)
+            + 1 / 6 * chain.form_matrix(rates[2], fission_yields)
+            + 1 / 4 * chain.form_matrix(rates[3], fission_yields))
+
+
+def rk4_f1(chain, rates, fission_yields=None):
+    return 1 / 2 * chain.form_matrix(rates, fission_yields)
+
+
+def rk4_f4(chain, rates, fission_yields=None):
+    return (1 / 6 * chain.form_matrix(rates[0], fission_yields)
+            + 1 / 3 * chain.form_matrix(rates[1], fission_yields)
+            + 1 / 3 * chain.form_matrix(rates[2], fission_yields)
+            + 1 / 6 * chain.form_matrix(rates[3], fission_yields))
+
+
+def leqi_f1(chain, inputs, fission_yields):
+    f1 = chain.form_matrix(inputs[0], fission_yields)
+    f2 = chain.form_matrix(inputs[1], fission_yields)
+    dt_l, dt = inputs[2], inputs[3]
+    return -dt / (12 * dt_l) * f1 + (dt + 6 * dt_l) / (12 * dt_l) * f2
+
+
+def leqi_f2(chain, inputs, fission_yields=None):
+    f1 = chain.form_matrix(inputs[0], fission_yields)
+    f2 = chain.form_matrix(inputs[1], fission_yields)
+    dt_l, dt = inputs[2], inputs[3]
+    return -5 * dt / (12 * dt_l) * f1 + (5 * dt + 6 * dt_l) / (12 * dt_l) * f2
+
+
+def leqi_f3(chain, inputs, fission_yields=None):
+    f1 = chain.form_matrix(inputs[0], fission_yields)
+    f2 = chain.form_matrix(inputs[1], fission_yields)
+    f3 = chain.form_matrix(inputs[2], fission_yields)
+    dt_l, dt = inputs[3], inputs[4]
+    return (-dt ** 2 / (12 * dt_l * (dt + dt_l)) * f1
+            + (dt ** 2 + 6 * dt * dt_l + 5 * dt_l ** 2)
+            / (12 * dt_l * (dt + dt_l)) * f2 + dt_l / (12 * (dt + dt_l)) * f3)
+
+
+def leqi_f4(chain, inputs, fission_yields=None):
+    f1 = chain.form_matrix(inputs[0], fission_yields)
+    f2 = chain.form_matrix(inputs[1], fission_yields)
+    f3 = chain.form_matrix(inputs[2], fission_yields)
+    dt_l, dt = inputs[3], inputs[4]
+    return (-dt ** 2 / (12 * dt_l * (dt + dt_l)) * f1
+            + (dt ** 2 + 2 * dt * dt_l + dt_l ** 2)
+            / (12 * dt_l * (dt + dt_l)) * f2
+            + (4 * dt * dt_l + 5 * dt_l ** 2) / (12 * dt_l * (dt + dt_l)) * f3)

openmc/deplete/abc.py

@@ -5,18 +5,23 @@ to run a full depletion simulation.
 """
 
 from collections import namedtuple
+from collections.abc import Iterable
 import os
 from pathlib import Path
 from abc import ABC, abstractmethod
-from xml.etree import ElementTree as ET
+from copy import deepcopy
 from warnings import warn
-from numbers import Real
+from numbers import Real, Integral
 
-from numpy import nonzero, empty
+from numpy import nonzero, empty, asarray
+from uncertainties import ufloat
 
 from openmc.data import DataLibrary, JOULE_PER_EV
+from openmc.capi import MaterialFilter, Tally
 from openmc.checkvalue import check_type, check_greater_than
+from .results import Results
 from .chain import Chain
+from .results_list import ResultsList
 
 OperatorResult = namedtuple('OperatorResult', ['k', 'rates'])
 OperatorResult.__doc__ = """\
@@ -24,8 +29,8 @@ Result of applying transport operator
 
 Parameters
 ----------
-k : float
-    Resulting eigenvalue
+k : uncertainties.ufloat
+    Resulting eigenvalue and standard deviation
 rates : openmc.deplete.ReactionRates
     Resulting reaction rates
 
@@ -43,8 +48,8 @@ class TransportOperator(ABC):
 
     Each depletion integrator is written to work with a generic transport
     operator that takes a vector of material compositions and returns an
-    eigenvalue and reaction rates. This abstract class sets the requirements for
-    such a transport operator. Users should instantiate
+    eigenvalue and reaction rates. This abstract class sets the requirements
+    for such a transport operator. Users should instantiate
     :class:`openmc.deplete.Operator` rather than this class.
 
     Parameters
@@ -61,6 +66,8 @@ class TransportOperator(ABC):
         in initial condition to ensure they exist in the decay chain.
         Only done for nuclides with reaction rates.
         Defaults to 1.0e3.
+    prev_results : ResultsList, optional
+        Results from a previous depletion calculation.
 
     Attributes
     ----------
@@ -68,8 +75,12 @@ class TransportOperator(ABC):
         Initial atom density [atoms/cm^3] to add for nuclides that are zero
         in initial condition to ensure they exist in the decay chain.
         Only done for nuclides with reaction rates.
+    prev_res : ResultsList or None
+        Results from a previous depletion calculation. ``None`` if no
+        results are to be used.
     """
-    def __init__(self, chain_file=None, fission_q=None, dilute_initial=1.0e3):
+    def __init__(self, chain_file=None, fission_q=None, dilute_initial=1.0e3,
+                 prev_results=None):
         self.dilute_initial = dilute_initial
         self.output_dir = '.'
 
@@ -93,6 +104,11 @@ class TransportOperator(ABC):
                      "of adding depletion_chain to OPENMC_CROSS_SECTIONS",
                      FutureWarning)
         self.chain = Chain.from_xml(chain_file, fission_q)
+        if prev_results is None:
+            self.prev_res = None
+        else:
+            check_type("previous results", prev_results, ResultsList)
+            self.prev_results = prev_results
 
     @property
     def dilute_initial(self):
@@ -106,15 +122,15 @@ class TransportOperator(ABC):
         self._dilute_initial = value
 
     @abstractmethod
-    def __call__(self, vec, print_out=True):
+    def __call__(self, vec, power):
         """Runs a simulation.
 
         Parameters
         ----------
         vec : list of numpy.ndarray
             Total atoms to be used in function.
-        print_out : bool, optional
-            Whether or not to print out time.
+        power : float
+            Power of the reactor in [W]
 
         Returns
         -------
@@ -122,7 +138,6 @@ class TransportOperator(ABC):
             Eigenvalue and reaction rates resulting from transport operator
 
         """
-        pass
 
     def __enter__(self):
         # Save current directory and move to specific output directory
@@ -157,8 +172,6 @@ class TransportOperator(ABC):
             Total density for initial conditions.
         """
 
-        pass
-
     @abstractmethod
     def get_results_info(self):
         """Returns volume list, cell lists, and nuc lists.
@@ -170,16 +183,28 @@ class TransportOperator(ABC):
         nuc_list : list of str
             A list of all nuclide names. Used for sorting the simulation.
         burn_list : list of int
-            A list of all cell IDs to be burned.  Used for sorting the simulation.
+            A list of all cell IDs to be burned.  Used for sorting the
+            simulation.
         full_burn_list : list of int
             All burnable materials in the geometry.
         """
 
-        pass
-
     def finalize(self):
         pass
 
+    @abstractmethod
+    def write_bos_data(self, step):
+        """Document beginning of step data for a given step
+
+        Called at the beginning of a depletion step and at
+        the final point in the simulation.
+
+        Parameters
+        ----------
+        step : int
+            Current depletion step including restarts
+        """
+
 
 class ReactionRateHelper(ABC):
     """Abstract class for generating reaction rates for operators
@@ -246,7 +271,8 @@ class ReactionRateHelper(ABC):
         Parameters
         ----------
         number : iterable of float
-            Number density [atoms/b-cm] of each nuclide tracked in the calculation.
+            Number density [atoms/b-cm] of each nuclide tracked in the
+            calculation.
 
         Returns
         -------
@@ -337,3 +363,482 @@ class EnergyHelper(ABC):
     def nuclides(self, nuclides):
         check_type("nuclides", nuclides, list, str)
         self._nuclides = nuclides
+
+
+class FissionYieldHelper(ABC):
+    """Abstract class for processing energy dependent fission yields
+
+    Parameters
+    ----------
+    chain_nuclides : iterable of openmc.deplete.Nuclide
+        Nuclides tracked in the depletion chain. All nuclides are
+        not required to have fission yield data.
+
+    Attributes
+    ----------
+    constant_yields : dict of str to :class:`openmc.deplete.FissionYield`
+        Fission yields for all nuclides that only have one set of
+        fission yield data. Can be accessed as ``{parent: {product: yield}}``
+    """
+
+    def __init__(self, chain_nuclides):
+        self._chain_nuclides = {}
+        self._constant_yields = {}
+
+        # Get all nuclides with fission yield data
+        for nuc in chain_nuclides:
+            if nuc.yield_data is None:
+                continue
+            if len(nuc.yield_data) == 1:
+                self._constant_yields[nuc.name] = (
+                    nuc.yield_data[nuc.yield_energies[0]])
+            elif len(nuc.yield_data) > 1:
+                self._chain_nuclides[nuc.name] = nuc
+        self._chain_set = set(self._chain_nuclides) | set(self._constant_yields)
+
+    @property
+    def constant_yields(self):
+        return deepcopy(self._constant_yields)
+
+    @abstractmethod
+    def weighted_yields(self, local_mat_index):
+        """Return fission yields for a specific material
+
+        Parameters
+        ----------
+        local_mat_index : int
+            Index for material tracked on this process that
+            exists in :attr:`local_mat_index` and fits within
+            the first axis in :attr:`results`
+
+        Returns
+        -------
+        library : dict
+            Dictionary of ``{parent: {product: fyield}}``
+        """
+
+    @staticmethod
+    def unpack():
+        """Unpack tally data prior to compute fission yields.
+
+        Called after a :meth:`openmc.deplete.Operator.__call__`
+        routine during the normalization of reaction rates.
+
+        Not necessary for all subclasses to implement, unless tallies
+        are used.
+        """
+
+    @staticmethod
+    def generate_tallies(materials, mat_indexes):
+        """Construct tallies necessary for computing fission yields
+
+        Called during the operator set up phase prior to depleting.
+        Not necessary for subclasses to implement
+
+        Parameters
+        ----------
+        materials : iterable of C-API materials
+            Materials to be used in :class:`openmc.capi.MaterialFilter`
+        mat_indexes : iterable of int
+            Indices of tallied materials that will have their fission
+            yields computed by this helper. Necessary as the
+            :class:`openmc.deplete.Operator` that uses this helper
+            may only burn a subset of all materials when running
+            in parallel mode.
+        """
+
+    def update_tally_nuclides(self, nuclides):
+        """Return nuclides with non-zero densities and yield data
+
+        Parameters
+        ----------
+        nuclides : iterable of str
+            Nuclides with non-zero densities from the
+            :class:`openmc.deplete.Operator`
+
+        Returns
+        -------
+        nuclides : list of str
+            Union of nuclides that the :class:`openmc.deplete.Operator`
+            says have non-zero densities at this stage and those that
+            have yield data. Sorted by nuclide name
+
+        """
+        return sorted(self._chain_set & set(nuclides))
+
+    @classmethod
+    def from_operator(cls, operator, **kwargs):
+        """Create a new instance by pulling data from the operator
+
+        All keyword arguments should be identical to their counterpart
+        in the main ``__init__`` method
+
+        Parameters
+        ----------
+        operator : openmc.deplete.TransportOperator
+            Operator with a depletion chain
+        kwargs: optional
+            Additional keyword arguments to be used in constuction
+        """
+        return cls(operator.chain.nuclides, **kwargs)
+
+
+class TalliedFissionYieldHelper(FissionYieldHelper):
+    """Abstract class for computing fission yields with tallies
+
+    Generates a basic fission rate tally in all burnable materials with
+    :meth:`generate_tallies`, and set nuclides to be tallied with
+    :meth:`update_tally_nuclides`. Subclasses will need to implement
+    :meth:`unpack` and :meth:`weighted_yields`.
+
+    Parameters
+    ----------
+    chain_nuclides : iterable of openmc.deplete.Nuclide
+        Nuclides tracked in the depletion chain. Not necessary
+        that all have yield data.
+
+    Attributes
+    ----------
+    constant_yields : dict of str to :class:`openmc.deplete.FissionYield`
+        Fission yields for all nuclides that only have one set of
+        fission yield data. Can be accessed as ``{parent: {product: yield}}``
+    results : None or numpy.ndarray
+        Tally results shaped in a manner useful to this helper.
+    """
+
+    _upper_energy = 20.0e6  # upper energy for tallies
+
+    def __init__(self, chain_nuclides):
+        super().__init__(chain_nuclides)
+        self._local_indexes = None
+        self._fission_rate_tally = None
+        self._tally_nucs = []
+        self.results = None
+
+    def generate_tallies(self, materials, mat_indexes):
+        """Construct the fission rate tally
+
+        Parameters
+        ----------
+        materials : iterable of :class:`openmc.capi.Material`
+            Materials to be used in :class:`openmc.capi.MaterialFilter`
+        mat_indexes : iterable of int
+            Indices of tallied materials that will have their fission
+            yields computed by this helper. Necessary as the
+            :class:`openmc.deplete.Operator` that uses this helper
+            may only burn a subset of all materials when running
+            in parallel mode.
+        """
+        self._local_indexes = asarray(mat_indexes)
+
+        # Tally group-wise fission reaction rates
+        self._fission_rate_tally = Tally()
+        self._fission_rate_tally.scores = ['fission']
+
+        self._fission_rate_tally.filters = [MaterialFilter(materials)]
+
+    def update_tally_nuclides(self, nuclides):
+        """Tally nuclides with non-zero density and multiple yields
+
+        Must be run after :meth:`generate_tallies`.
+
+        Parameters
+        ----------
+        nuclides : iterable of str
+            Potential nuclides to be tallied, such as those with
+            non-zero density at this stage.
+
+        Returns
+        -------
+        nuclides : list of str
+            Union of input nuclides and those that have multiple sets
+            of yield data.  Sorted by nuclide name
+
+        Raises
+        ------
+        AttributeError
+            If tallies not generated
+        """
+        assert self._fission_rate_tally is not None, (
+                "Run generate_tallies first")
+        overlap = set(self._chain_nuclides).intersection(set(nuclides))
+        nuclides = sorted(overlap)
+        self._tally_nucs = [self._chain_nuclides[n] for n in nuclides]
+        self._fission_rate_tally.nuclides = nuclides
+        return nuclides
+
+    @abstractmethod
+    def unpack(self):
+        """Unpack tallies after a transport run.
+
+        Abstract because each subclass will need to arrange its
+        tally data.
+        """
+
+
+class Integrator(ABC):
+    """Abstract class for solving the time-integration for depletion
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    """
+
+    def __init__(self, operator, timesteps, power=None, power_density=None):
+        # 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))
+        self.operator = operator
+        self.chain = operator.chain
+        if not isinstance(timesteps, Iterable):
+            self.timesteps = [timesteps]
+        else:
+            self.timesteps = timesteps
+        if power is None:
+            if power_density is None:
+                raise ValueError("Either power or power density must be set")
+            if not isinstance(power_density, Iterable):
+                power = power_density * operator.heavy_metal
+            else:
+                power = [p * operator.heavy_metal for p in power_density]
+
+        if not isinstance(power, Iterable):
+            # Ensure that power is single value if that is the case
+            power = [power] * len(self.timesteps)
+        elif len(power) != len(self.timesteps):
+            raise ValueError(
+                "Number of time steps != number of powers. {} vs {}".format(
+                    len(self.timesteps), len(power)))
+
+        self.power = power
+
+    @abstractmethod
+    def __call__(self, conc, rates, dt, power, i):
+        """Perform the integration across one time step
+
+        Parameters
+        ----------
+        conc : numpy.ndarray
+            Initial concentrations for all nuclides in [atom]
+        rates : openmc.deplete.ReactionRates
+            Reaction rates from operator
+        dt : float
+            Time in [s] for the entire depletion interval
+        power : float
+            Power of the system in [W]
+        i : int
+            Current depletion step index
+
+        Returns
+        -------
+        proc_time : float
+            Time spent in CRAM routines for all materials in [s]
+        conc_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
+        """
+
+    @property
+    @abstractmethod
+    def _num_stages(self):
+        """Number of intermediate transport solutions
+
+        Needed to ensure schemes are consistent with restarts
+        """
+
+    def __iter__(self):
+        """Return pairs of time steps in [s] and powers in [W]"""
+        return zip(self.timesteps, self.power)
+
+    def __len__(self):
+        """Return integer number of depletion intervals"""
+        return len(self.timesteps)
+
+    def _get_bos_data_from_operator(self, step_index, step_power, bos_conc):
+        """Get beginning of step concentrations, reaction rates from Operator
+        """
+        x = deepcopy(bos_conc)
+        res = self.operator(x, step_power)
+        self.operator.write_bos_data(step_index + self._i_res)
+        return x, res
+
+    def _get_bos_data_from_restart(self, step_index, step_power, bos_conc):
+        """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])
+
+        # Scale rates by ratio of powers
+        rates *= step_power / res.power[0]
+        return bos_conc, OperatorResult(k, rates)
+
+    def _get_start_data(self):
+        if self.operator.prev_res is None:
+            return 0.0, 0
+        return (self.operator.prev_res[-1].time[-1],
+                len(self.operator.prev_res) - 1)
+
+    def integrate(self):
+        """Perform the entire depletion process across all steps"""
+        with self.operator as conc:
+            t, self._i_res = self._get_start_data()
+
+            for i, (dt, p) in enumerate(self):
+                if i > 0 or self.operator.prev_res is None:
+                    conc, res = self._get_bos_data_from_operator(i, p, conc)
+                else:
+                    conc, res = self._get_bos_data_from_restart(i, p, conc)
+                proc_time, conc_list, res_list = self(conc, res.rates, dt, p, i)
+
+                # Insert BOS concentration, transport results
+                conc_list.insert(0, conc)
+                res_list.insert(0, res)
+
+                # Remove actual EOS concentration for next step
+                conc = conc_list.pop()
+
+                Results.save(self.operator, conc_list, res_list, [t, t + dt],
+                             p, self._i_res + i, proc_time)
+
+                t += dt
+
+            # Final simulation
+            res_list = [self.operator(conc, p)]
+            Results.save(self.operator, [conc], res_list, [t, t],
+                         p, self._i_res + len(self), proc_time)
+            self.operator.write_bos_data(len(self) + self._i_res)
+
+
+class SIIntegrator(Integrator):
+    """Abstract class for the Stochastic Implicit Euler integrators
+
+    Does not provide a ``__call__`` method, but scales and resets
+    the number of particles used in initial transport calculation
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        The operator object to simulate on.
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+    n_steps : int, optional
+        Number of stochastic iterations per depletion interval.
+        Must be greater than zero. Default : 10
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    n_steps : int
+        Number of stochastic iterations per depletion interval
+    """
+    def __init__(self, operator, timesteps, power=None, power_density=None,
+                 n_steps=10):
+        check_type("n_steps", n_steps, Integral)
+        check_greater_than("n_steps", n_steps, 0)
+        super().__init__(operator, timesteps, power, power_density)
+        self.n_steps = n_steps
+
+    def _get_bos_data_from_operator(self, step_index, step_power, bos_conc):
+        reset_particles = False
+        if step_index == 0 and hasattr(self.operator, "settings"):
+            reset_particles = True
+            self.operator.settings.particles *= self.n_stages
+        inherited = super()._get_bos_data_from_operator(
+            step_index, step_power, bos_conc)
+        if reset_particles:
+            self.operator.settings.particles //= self.n_stages
+        return inherited
+
+    def integrate(self):
+        """Perform the entire depletion process across all steps"""
+        with self.operator as conc:
+            t, self._i_res = self._get_start_data()
+
+            for i, (dt, p) in enumerate(self):
+                if i == 0:
+                    if self.operator.prev_res is None:
+                        conc, res = self._get_bos_data_from_operator(i, p, conc)
+                    else:
+                        conc, res = self._get_bos_data_from_restart(i, p, conc)
+                else:
+                    # Pull rates, k from previous iteration w/o
+                    # re-running transport
+                    res = res_list[-1]  # defined in previous i iteration
+
+                proc_time, conc_list, res_list = self(conc, res.rates, dt, p, i)
+
+                # Insert BOS concentration, transport results
+                conc_list.insert(0, conc)
+                res_list.insert(0, res)
+
+                # Remove actual EOS concentration for next step
+                conc = conc_list.pop()
+
+                Results.save(self.operator, conc_list, res_list, [t, t + dt],
+                             p, self._i_res + i, proc_time)
+
+                t += dt
+
+            # No final simulation for SIE, use last iteration results
+            Results.save(self.operator, [conc], [res_list[-1]], [t, t],
+                         p, self._i_res + len(self), proc_time)
+            self.operator.write_bos_data(self._i_res + len(self))

openmc/deplete/chain.py

@@ -9,11 +9,13 @@ from itertools import chain
 import math
 import re
 from collections import OrderedDict, defaultdict
-from collections.abc import Mapping
+from collections.abc import Mapping, Iterable
+from numbers import Real
 from warnings import warn
 
-from openmc.checkvalue import check_type, check_less_than
+from openmc.checkvalue import check_type, check_greater_than
 from openmc.data import gnd_name, zam
+from .nuclide import FissionYieldDistribution
 
 # Try to use lxml if it is available. It preserves the order of attributes and
 # provides a pretty-printer by default. If not available,
@@ -103,6 +105,19 @@ def replace_missing(product, decay_data):
     return product
 
 
+_SECONDARY_PARTICLES = {
+    "(n,p)": ["H1"], "(n,d)": ["H2"], "(n,t)": ["H3"], "(n,3He)": ["He3"],
+    "(n,a)": ["He4"], "(n,2nd)": ["H2"], "(n,na)": ["He4"], "(n,3na)": ["He4"],
+    "(n,n3a)": ["He4"] * 3, "(n,2na)": ["He4"], "(n,np)": ["H1"],
+    "(n,n2a)": ["He4"] * 2, "(n,2n2a)": ["He4"] * 2, "(n,nd)": ["H2"],
+    "(n,nt)": ["H3"], "(n,nHe-3)": ["He3"], "(n,nd2a)": ["H2", "He4"],
+    "(n,nt2a)": ["H3", "He4", "He4"], "(n,2np)": ["H1"], "(n,3np)": ["H1"],
+    "(n,n2p)": ["H1"] * 2, "(n,2a)": ["He4"] * 2, "(n,3a)": ["He4"] * 3,
+    "(n,2p)": ["H1"] * 2, "(n,pa)": ["H1", "He4"],
+    "(n,t2a)": ["H3", "He4", "He4"], "(n,d2a)": ["H2", "He4", "He4"],
+    "(n,pd)": ["H1", "H2"], "(n,pt)": ["H1", "H3"], "(n,da)": ["H2", "He4"]}
+
+
 class Chain(object):
     """Full representation of a depletion chain.
 
@@ -122,13 +137,22 @@ class Chain(object):
         Reactions that are tracked in the depletion chain
     nuclide_dict : OrderedDict of str to int
         Maps a nuclide name to an index in nuclides.
-
+    fission_yields : None or iterable of dict
+        List of effective fission yields for materials. Each dictionary
+        should be of the form ``{parent: {product: yield}}`` with
+        types ``{str: {str: float}}``, where ``yield`` is the fission product
+        yield for isotope ``parent`` producing isotope ``product``.
+        A single entry indicates yields are constant across all materials.
+        Otherwise, an entry can be added for each material to be burned.
+        Ordering should be identical to how the operator orders reaction
+        rates for burnable materials.
     """
 
     def __init__(self):
         self.nuclides = []
         self.reactions = []
         self.nuclide_dict = OrderedDict()
+        self._fission_yields = None
 
     def __contains__(self, nuclide):
         return nuclide in self.nuclide_dict
@@ -196,8 +220,7 @@ class Chain(object):
         for idx, parent in enumerate(sorted(decay_data, key=openmc.data.zam)):
             data = decay_data[parent]
 
-            nuclide = Nuclide()
-            nuclide.name = parent
+            nuclide = Nuclide(parent)
 
             chain.nuclides.append(nuclide)
             chain.nuclide_dict[parent] = idx
@@ -212,7 +235,8 @@ class Chain(object):
                     if mode.daughter in decay_data:
                         target = mode.daughter
                     else:
-                        print('missing {} {} {}'.format(parent, ','.join(mode.modes), mode.daughter))
+                        print('missing {} {} {}'.format(
+                            parent, ','.join(mode.modes), mode.daughter))
                         target = replace_missing(mode.daughter, decay_data)
 
                     # Write branching ratio, taking care to ensure sum is unity
@@ -266,15 +290,16 @@ class Chain(object):
                 fpy = fpy_data[parent]
 
                 if fpy.energies is not None:
-                    nuclide.yield_energies = fpy.energies
+                    yield_energies = fpy.energies
                 else:
-                    nuclide.yield_energies = [0.0]
+                    yield_energies = [0.0]
 
-                for E, table in zip(nuclide.yield_energies, fpy.independent):
+                yield_data = {}
+                for E, table in zip(yield_energies, fpy.independent):
                     yield_replace = 0.0
                     yields = defaultdict(float)
                     for product, y in table.items():
-                        # Handle fission products that have no decay data available
+                        # Handle fission products that have no decay data
                         if product not in decay_data:
                             daughter = replace_missing(product, decay_data)
                             product = daughter
@@ -284,10 +309,9 @@ class Chain(object):
 
                     if yield_replace > 0.0:
                         missing_fp.append((parent, E, yield_replace))
+                    yield_data[E] = yields
 
-                    nuclide.yield_data[E] = []
-                    for k in sorted(yields, key=openmc.data.zam):
-                        nuclide.yield_data[E].append((k, yields[k]))
+                nuclide.yield_data = FissionYieldDistribution(yield_data)
 
         # Display warnings
         if missing_daughter:
@@ -374,23 +398,56 @@ class Chain(object):
             clean_indentation(root_elem)
             tree.write(str(filename), encoding='utf-8')
 
-    def form_matrix(self, rates):
+    def get_thermal_fission_yields(self):
+        """Return fission yields at lowest incident neutron energy
+
+        Used as the default set of fission yields for :meth:`form_matrix`
+        if ``fission_yields`` are not provided
+
+        Returns
+        -------
+        fission_yields : dict
+            Dictionary of ``{parent: {product: f_yield}}``
+            where ``parent`` and ``product`` are both string
+            names of nuclides with yield data and ``f_yield``
+            is a float for the fission yield.
+        """
+        out = {}
+        for nuc in self.nuclides:
+            if nuc.yield_data is None:
+                continue
+            yield_obj = nuc.yield_data[min(nuc.yield_energies)]
+            out[nuc.name] = dict(yield_obj)
+        return out
+
+    def form_matrix(self, rates, fission_yields=None):
         """Forms depletion 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.csr_matrix
             Sparse matrix representing depletion.
 
+        See Also
+        --------
+        :meth:`get_thermal_fission_yields`
         """
         matrix = defaultdict(float)
         reactions = set()
 
+        if fission_yields is None:
+            fission_yields = self.get_thermal_fission_yields()
+
         for i, nuc in enumerate(self.nuclides):
 
             if nuc.n_decay_modes != 0:
@@ -435,11 +492,7 @@ class Chain(object):
                                 k = self.nuclide_dict[target]
                                 matrix[k, i] += path_rate * br
                         else:
-                            # Assume that we should always use thermal fission
-                            # yields. At some point it would be nice to account
-                            # for the energy-dependence..
-                            energy, data = sorted(nuc.yield_data.items())[0]
-                            for product, y in data:
+                            for product, y in fission_yields[nuc.name].items():
                                 yield_val = y * path_rate
                                 if yield_val != 0.0:
                                     k = self.nuclide_dict[product]
@@ -454,70 +507,99 @@ class Chain(object):
         dict.update(matrix_dok, matrix)
         return matrix_dok.tocsr()
 
-    def get_capture_branches(self):
-        """Return a dictionary with capture branching ratios
+    def get_branch_ratios(self, reaction="(n,gamma)"):
+        """Return a dictionary with reaction branching ratios
+
+        Parameters
+        ----------
+        reaction : str, optional
+            Reaction name like ``"(n,gamma)"`` [default], or
+            ``"(n,alpha)"``.
 
         Returns
         -------
-        capt :
-            nested dict of parent nuclide keys with capture targets and
-            branching ratios::
+        branches : dict
+            nested dict of parent nuclide keys with reaction targets and
+            branching ratios. Consider the capture, ``"(n,gamma)"``,
+            reaction for Am241::
 
                 {"Am241": {"Am242": 0.91, "Am242_m1": 0.09}}
 
         See Also
         --------
-        :meth:`set_capture_branches`
-
+        :meth:`set_branch_ratios`
         """
 
         capt = {}
         for nuclide in self.nuclides:
             nuc_capt = {}
             for rx in nuclide.reactions:
-                if rx.type == "(n,gamma)" and rx.branching_ratio != 1.0:
+                if rx.type == reaction and rx.branching_ratio != 1.0:
                     nuc_capt[rx.target] = rx.branching_ratio
             if len(nuc_capt) > 0:
                 capt[nuclide.name] = nuc_capt
         return capt
 
-    def set_capture_branches(self, branch_ratios, strict=True):
-        """Set the capture branching ratios
-
-        To provide a buffer around floating point precisions,
-        the sum of all branching ratios from a single parent
-        cannot be greater than 1.00001.
+    def set_branch_ratios(self, branch_ratios, reaction="(n,gamma)",
+                          strict=True, tolerance=1e-5):
+        """Set the branching ratios for a given reactions
 
         Parameters
         ----------
         branch_ratios : dict of {str: {str: float}}
             Capture branching ratios to be inserted.
             First layer keys are names of parent nuclides, e.g.
-            ``"Am241"``. The capture branching ratios for these
+            ``"Am241"``. The branching ratios for these
             parents will be modified. Corresponding values are
             dictionaries of ``{target: branching_ratio}``
-        strict : bool
-            If this evalutes to ``True``, then all parents and
-            products must exist in the :class:`Chain`. A
-            :class:`KeyError` will be raised at the first
-            nuclide that does not exist. Otherwise, print
-            a warning message for missing parents and/or
-            products.
+        reaction : str, optional
+            Reaction name like ``"(n,gamma)"`` [default], or
+            ``"(n, alpha)"``.
+        strict : bool, optional
+            Error control. If this evalutes to ``True``, then errors will
+            be raised if inconsistencies are found. Otherwise, warnings
+            will be raised for most issues.
+        tolerance : float, optional
+            Tolerance on the sum of all branching ratios for a
+            single parent. Will be checked with::
+
+                1 - tol < sum_br < 1 + tol
+
+        Raises
+        ------
+        IndexError
+            If no isotopes were found on the chain that have the requested
+            reaction
+        KeyError
+            If ``strict`` evaluates to ``False`` and a parent isotope in
+            ``branch_ratios`` does not exist on the chain
+        AttributeError
+            If ``strict`` evaluates to ``False`` and a parent isotope in
+            ``branch_ratios`` does not have the requested reaction
+        ValueError
+            If ``strict`` evalutes to ``False`` and the sum of one parents
+            branch ratios is outside  1 +/- ``tolerance``
 
         See Also
         --------
-        :meth:`get_capture_branches`
+        :meth:`get_branch_ratios`
         """
 
         # Store some useful information through the validation stage
 
         sums = {}
-        capt_ix_map = {}
+        rxn_ix_map = {}
         grounds = {}
 
+        tolerance = abs(tolerance)
+
         missing_parents = set()
         missing_products = {}
-        no_capture = set()
+        missing_reaction = set()
+        bad_sums = {}
+
+        # Secondary products, like alpha particles, should not be modified
+        secondary = _SECONDARY_PARTICLES.get(reaction, [])
 
         # Check for validity before manipulation
 
@@ -543,11 +625,11 @@ class Chain(object):
             if prod_flag:
                 continue
 
-            # Make sure this nuclide has capture reactions
+            # Make sure this nuclide has the reaction
 
             indexes = []
             for ix, rx in enumerate(self[parent].reactions):
-                if rx.type == "(n,gamma)":
+                if rx.type == reaction and rx.target not in secondary:
                     indexes.append(ix)
                     if "_m" not in rx.target:
                         grounds[parent] = rx.target
@@ -555,24 +637,39 @@ class Chain(object):
             if len(indexes) == 0:
                 if strict:
                     raise AttributeError(
-                        "Nuclide {} does not have capture reactions in "
-                        "this {}".format(parent, self.__class__.__name__))
-                no_capture.add(parent)
+                        "Nuclide {} does not have {} reactions".format(
+                            parent, reaction))
+                missing_reaction.add(parent)
                 continue
 
-            capt_ix_map[parent] = indexes
-
             this_sum = sum(sub.values())
-            check_less_than(parent + " ratios", this_sum, 1.00001)
-            sums[parent] = this_sum
+            # sum of branching ratios can be lower than 1 if no ground
+            # target is given, but never greater
+            if (this_sum >= 1 + tolerance or (grounds[parent] in sub
+                                              and this_sum <= 1 - tolerance)):
+                if strict:
+                    msg = ("Sum of {} branching ratios for {} "
+                           "({:7.3f}) outside tolerance of 1 +/- "
+                           "{:5.3e}".format(
+                               reaction, parent, this_sum, tolerance))
+                    raise ValueError(msg)
+                bad_sums[parent] = this_sum
+            else:
+                rxn_ix_map[parent] = indexes
+                sums[parent] = this_sum
+
+        if len(rxn_ix_map) == 0:
+            raise IndexError(
+                "No {} reactions found in this {}".format(
+                    reaction, self.__class__.__name__))
 
         if len(missing_parents) > 0:
             warn("The following nuclides were not found in {}: {}".format(
                  self.__class__.__name__, ", ".join(sorted(missing_parents))))
 
-        if len(no_capture) > 0:
-            warn("The following nuclides did not have capture reactions: "
-                 "{}".format(", ".join(sorted(no_capture))))
+        if len(missing_reaction) > 0:
+            warn("The following nuclides did not have {} reactions: "
+                 "{}".format(reaction, ", ".join(sorted(missing_reaction))))
 
         if len(missing_products) > 0:
             tail = ("{} -> {}".format(k, v)
@@ -581,28 +678,35 @@ class Chain(object):
                  "parents were unmodified: \n{}".format(
                      self.__class__.__name__, ", ".join(tail)))
 
+        if len(bad_sums) > 0:
+            tail = ("{}: {:5.3f}".format(k, s)
+                    for k, s in sorted(bad_sums.items()))
+            warn("The following parent nuclides were given {} branch ratios "
+                 "with a sum outside tolerance of 1 +/- {:5.3e}:\n{}".format(
+                     reaction, tolerance, "\n".join(tail)))
+
         # Insert new ReactionTuples with updated branch ratios
 
-        for parent_name, capt_index in capt_ix_map.items():
+        for parent_name, rxn_index in rxn_ix_map.items():
 
             parent = self[parent_name]
             new_ratios = branch_ratios[parent_name]
-            capt_index = capt_ix_map[parent_name]
+            rxn_index = rxn_ix_map[parent_name]
 
             # Assume Q value is independent of target state
-            capt_Q = parent.reactions[capt_index[0]].Q
+            rxn_Q = parent.reactions[rxn_index[0]].Q
 
-            # Remove existing capture reactions
+            # Remove existing reactions
 
-            for ix in reversed(capt_index):
+            for ix in reversed(rxn_index):
                 parent.reactions.pop(ix)
 
             all_meta = True
 
             for tgt, br in new_ratios.items():
-                all_meta = all_meta and  ("_m" in tgt)
+                all_meta = all_meta and ("_m" in tgt)
                 parent.reactions.append(ReactionTuple(
-                    "(n,gamma)", tgt, capt_Q, br))
+                    reaction, tgt, rxn_Q, br))
 
             if all_meta and sums[parent_name] != 1.0:
                 ground_br = 1.0 - sums[parent_name]
@@ -612,4 +716,69 @@ class Chain(object):
                     ground_tgt = gnd_name(pz, pa + 1, 0)
                 new_ratios[ground_tgt] = ground_br
                 parent.reactions.append(ReactionTuple(
-                    "(n,gamma)", ground_tgt, capt_Q, ground_br))
+                    reaction, ground_tgt, rxn_Q, ground_br))
+
+    @property
+    def fission_yields(self):
+        if self._fission_yields is None:
+            self._fission_yields = [self.get_thermal_fission_yields()]
+        return self._fission_yields
+
+    @fission_yields.setter
+    def fission_yields(self, yields):
+        if yields is not None:
+            if isinstance(yields, Mapping):
+                yields = [yields]
+            check_type("fission_yields", yields, Iterable, Mapping)
+        self._fission_yields = yields
+
+    def validate(self, strict=True, quiet=False, tolerance=1e-4):
+        """Search for possible inconsistencies
+
+        The following checks are performed for all nuclides present:
+
+            1) For all non-fission reactions, does the sum of branching
+               ratios equal about one?
+            2) For fission reactions, does the sum of fission yield
+               fractions equal about two?
+
+        Parameters
+        ----------
+        strict : bool, optional
+            Raise exceptions at the first inconsistency if true.
+            Otherwise mark a warning
+        quiet : bool, optional
+            Flag to suppress warnings and return immediately at
+            the first inconsistency. Used only if
+            ``strict`` does not evaluate to ``True``.
+        tolerance : float, optional
+            Absolute tolerance for comparisons. Used to compare computed
+            value ``x`` to intended value ``y`` as::
+
+                valid = (y - tolerance <= x <= y + tolerance)
+
+        Returns
+        -------
+        valid : bool
+            True if no inconsistencies were found
+
+        Raises
+        ------
+        ValueError
+            If ``strict`` evaluates to ``True`` and an inconistency was
+            found
+
+        See Also
+        --------
+        openmc.deplete.Nuclide.validate
+        """
+        check_type("tolerance", tolerance, Real)
+        check_greater_than("tolerance", tolerance, 0.0, True)
+        valid = True
+        # Sort through nuclides by name
+        for name in sorted(self.nuclide_dict):
+            stat = self[name].validate(strict, quiet, tolerance)
+            if quiet and not stat:
+                return stat
+            valid = valid and stat
+        return valid

openmc/deplete/cram.py

@@ -11,10 +11,12 @@ import numpy as np
 import scipy.sparse as sp
 import scipy.sparse.linalg as sla
 
-from .. import comm
+from . import comm
+
+__all__ = ["deplete", "timed_deplete", "CRAM16", "CRAM48"]
 
 
-def deplete(chain, x, rates, dt, print_out=True, matrix_func=None):
+def deplete(chain, x, rates, dt, matrix_func=None):
     """Deplete materials using given reaction rates for a specified time
 
     Parameters
@@ -27,28 +29,37 @@ def deplete(chain, x, rates, dt, print_out=True, matrix_func=None):
         Reaction rates (from transport operator)
     dt : float
         Time in [s] to deplete for
-    print_out : bool, optional
-        Whether to show elapsed time
-    maxtrix_func : function, optional
-        Function to form the depletion matrix
+    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:`CRAM48`.
 
     Returns
     -------
     x_result : list of numpy.ndarray
         Updated atom number vectors for each material
-
     """
-    t_start = time.time()
+
+    fission_yields = chain.fission_yields
+    if len(fission_yields) == 1:
+        fission_yields = repeat(fission_yields[0])
+    elif len(fission_yields) != len(x):
+        raise ValueError(
+            "Number of material fission yield distributions {} is not equal "
+            "to the number of compositions {}".format(len(fission_yields),
+                len(x)))
+
+    if matrix_func is None:
+        matrices = map(chain.form_matrix, rates, fission_yields)
+    else:
+        matrices = map(matrix_func, repeat(chain), rates, fission_yields)
 
     # Use multiprocessing pool to distribute work
     with Pool() as pool:
-        iters = zip(repeat(chain), x, rates, repeat(dt), repeat(matrix_func))
-        x_result = list(pool.starmap(_cram_wrapper, iters))
-
-    t_end = time.time()
-    if comm.rank == 0:
-        if print_out:
-            print("Time to matexp: ", t_end - t_start)
+        inputs = zip(matrices, x, repeat(dt))
+        x_result = list(pool.starmap(CRAM48, inputs))
 
     return x_result
 
@@ -72,35 +83,6 @@ def timed_deplete(*args, **kwargs):
     return time.time() - start, results
 
 
-def _cram_wrapper(chain, n0, rates, dt, matrix_func=None):
-    """Wraps depletion matrix creation / CRAM solve for multiprocess execution
-
-    Parameters
-    ----------
-    chain : openmc.deplete.Chain
-        Depletion chain used to construct the burnup matrix
-    n0 : numpy.array
-        Vector to operate a matrix exponent on.
-    rates : numpy.ndarray
-        2D array indexed by nuclide then by cell.
-    dt : float
-        Time to integrate to.
-    maxtrix_func : function, optional
-        Function to form the depletion matrix
-
-    Returns
-    -------
-    numpy.array
-        Results of the matrix exponent.
-    """
-
-    if matrix_func is None:
-        A = chain.form_matrix(rates)
-    else:
-        A = matrix_func(chain, rates)
-    return CRAM48(A, n0, dt)
-
-
 def CRAM16(A, n0, dt):
     """Chebyshev Rational Approximation Method, order 16
 

openmc/deplete/helpers.py

@@ -1,12 +1,24 @@
 """
 Class for normalizing fission energy deposition
 """
+from copy import deepcopy
 from itertools import product
+from numbers import Real
+import bisect
 
-from numpy import dot, zeros
+from numpy import dot, zeros, newaxis
 
-from openmc.capi import Tally, MaterialFilter
-from .abc import ReactionRateHelper, EnergyHelper
+from openmc.checkvalue import check_type, check_greater_than
+from openmc.capi import (
+    Tally, MaterialFilter, EnergyFilter, EnergyFunctionFilter)
+from .abc import (
+    ReactionRateHelper, EnergyHelper, FissionYieldHelper,
+    TalliedFissionYieldHelper)
+
+__all__ = (
+    "DirectReactionRateHelper", "ChainFissionHelper",
+    "ConstantFissionYieldHelper", "FissionYieldCutoffHelper",
+    "AveragedFissionYieldHelper")
 
 # -------------------------------------
 # Helpers for generating reaction rates
@@ -142,3 +154,465 @@ class ChainFissionHelper(EnergyHelper):
             isotopes in all materials have the same Q value.
         """
         self._energy += dot(fission_rates, self._fission_q_vector)
+
+
+# ------------------------------------
+# Helper for collapsing fission yields
+# ------------------------------------
+
+
+class ConstantFissionYieldHelper(FissionYieldHelper):
+    """Class that uses a single set of fission yields on each isotope
+
+    Parameters
+    ----------
+    chain_nuclides : iterable of openmc.deplete.Nuclide
+        Nuclides tracked in the depletion chain. All nuclides are
+        not required to have fission yield data.
+    energy : float, optional
+        Key in :attr:`openmc.deplete.Nuclide.yield_data` corresponding
+        to the desired set of fission yield data. Typically one of
+        ``{0.0253, 500000, 14000000}`` corresponding to 0.0253 eV,
+        500 keV, and 14 MeV yield libraries. If the specific key is not
+        found, will fall back to closest energy present.
+        Default: 0.0253 eV for thermal yields
+
+    Attributes
+    ----------
+    constant_yields : dict of str to :class:`openmc.deplete.FissionYield`
+        Fission yields for all nuclides that only have one set of
+        fission yield data. Can be accessed as ``{parent: {product: yield}}``
+    energy : float
+        Energy of fission yield libraries.
+    """
+
+    def __init__(self, chain_nuclides, energy=0.0253):
+        check_type("energy", energy, Real)
+        check_greater_than("energy", energy, 0.0, equality=True)
+        self._energy = energy
+        super().__init__(chain_nuclides)
+        # Iterate over all nuclides with > 1 set of yields
+        for name, nuc in self._chain_nuclides.items():
+            yield_data = nuc.yield_data.get(energy)
+            if yield_data is not None:
+                self._constant_yields[name] = yield_data
+                continue
+            # Specific energy not found, use closest energy
+            distances = [abs(energy - ene) for ene in nuc.yield_energies]
+            min_E = min(nuc.yield_energies, key=lambda e: abs(e - energy))
+            self._constant_yields[name] = nuc.yield_data[min_E]
+
+    @classmethod
+    def from_operator(cls, operator, **kwargs):
+        """Return a new ConstantFissionYieldHelper using operator data
+
+        All keyword arguments should be identical to their counterpart
+        in the main ``__init__`` method
+
+        Parameters
+        ----------
+        operator : openmc.deplete.TransportOperator
+            operator with a depletion chain
+        kwargs:
+            Additional keyword arguments to be used in construction
+
+        Returns
+        -------
+        ConstantFissionYieldHelper
+        """
+        return cls(operator.chain.nuclides, **kwargs)
+
+    @property
+    def energy(self):
+        return self._energy
+
+    def weighted_yields(self, _local_mat_index=None):
+        """Return fission yields for all nuclides requested
+
+        Parameters
+        ----------
+        _local_mat_index : int, optional
+            Current material index. Not used since all yields are
+            constant
+
+        Returns
+        -------
+        library : dict
+            Dictionary of ``{parent: {product: fyield}}``
+        """
+        return self.constant_yields
+
+
+class FissionYieldCutoffHelper(TalliedFissionYieldHelper):
+    """Helper that computes fission yields based on a cutoff energy
+
+    Tally fission rates above and below the cutoff energy.
+    Assume that all fissions below cutoff energy have use thermal fission
+    product yield distributions, while all fissions above use a faster
+    set of yield distributions.
+
+    Uses a limit of 20 MeV for tallying fission.
+
+    Parameters
+    ----------
+    chain_nuclides : iterable of openmc.deplete.Nuclide
+        Nuclides tracked in the depletion chain. All nuclides are
+        not required to have fission yield data.
+    n_bmats : int, optional
+        Number of burnable materials tracked in the problem
+    cutoff : float, optional
+        Cutoff energy in [eV] below which all fissions will be
+        use thermal yields. All other fissions will use a
+        faster set of yields. Default: 112 [eV]
+    thermal_energy : float, optional
+        Energy of yield data corresponding to thermal yields.
+        Default: 0.0253 [eV]
+    fast_energy : float, optional
+        Energy of yield data corresponding to fast yields.
+        Default: 500 [kev]
+
+    Attributes
+    ----------
+    n_bmats : int
+        Number of burnable materials tracked in the problem.
+        Must be set prior to generating tallies
+    thermal_yields : dict
+        Dictionary of the form ``{parent: {product: yield}}``
+        with thermal yields
+    fast_yields : dict
+        Dictionary of the form ``{parent: {product: yield}}``
+        with fast yields
+    results : numpy.ndarray
+        Array of fission rate fractions with shape
+        ``(n_mats, 2, n_nucs)``. ``results[:, 0]``
+        corresponds to the fraction of all fissions
+        that occured below ``cutoff``. The number
+        of materials in the first axis corresponds
+        to the number of materials burned by the
+        :class:`openmc.deplete.Operator`
+    """
+
+    def __init__(self, chain_nuclides, n_bmats, cutoff=112.0,
+                 thermal_energy=0.0253, fast_energy=500.0e3):
+        check_type("cutoff", cutoff, Real)
+        check_type("thermal_energy", thermal_energy, Real)
+        check_type("fast_energy", fast_energy, Real)
+        check_greater_than("thermal_energy", thermal_energy, 0.0, equality=True)
+        check_greater_than("cutoff", cutoff, thermal_energy, equality=False)
+        check_greater_than("fast_energy", fast_energy, cutoff, equality=False)
+        self.n_bmats = n_bmats
+        super().__init__(chain_nuclides)
+        self._cutoff = cutoff
+        self._thermal_yields = {}
+        self._fast_yields = {}
+        convert_to_constant = set()
+        for name, nuc in self._chain_nuclides.items():
+            yields = nuc.yield_data
+            energies = nuc.yield_energies
+            thermal = yields.get(thermal_energy)
+            fast = yields.get(fast_energy)
+            if thermal is None or fast is None:
+                if cutoff <= energies[0]:
+                    # use lowest energy yields as constant
+                    self._constant_yields[name] = yields[energies[0]]
+                    convert_to_constant.add(name)
+                    continue
+                if cutoff >= energies[-1]:
+                    # use highest energy yields as constant
+                    self._constant_yields[name] = yields[energies[-1]]
+                    convert_to_constant.add(name)
+                    continue
+                cutoff_ix = bisect.bisect_left(energies, cutoff)
+                # find closest energy to requested thermal, fast energies
+                if thermal is None:
+                    min_E = min(energies[:cutoff_ix],
+                                key=lambda e: abs(e - thermal_energy))
+                    thermal = yields[min_E]
+                if fast is None:
+                    min_E = min(energies[cutoff_ix:],
+                                key=lambda e: abs(e - fast_energy))
+                    fast = yields[min_E]
+            self._thermal_yields[name] = thermal
+            self._fast_yields[name] = fast
+        for name in convert_to_constant:
+            self._chain_nuclides.pop(name)
+
+    @classmethod
+    def from_operator(cls, operator, **kwargs):
+        """Construct a helper from an operator
+
+        All keyword arguments should be identical to their counterpart
+        in the main ``__init__`` method
+
+        Parameters
+        ----------
+        operator : openmc.deplete.Operator
+            Operator with a chain and burnable materials
+        kwargs:
+            Additional keyword arguments to be used in construction
+
+        Returns
+        -------
+        FissionYieldCutoffHelper
+
+        """
+        return cls(operator.chain.nuclides, len(operator.burnable_mats),
+                   **kwargs)
+
+    def generate_tallies(self, materials, mat_indexes):
+        """Use C API to produce a fission rate tally in burnable materials
+
+        Include a :class:`openmc.capi.EnergyFilter` to tally fission rates
+        above and below cutoff energy.
+
+        Parameters
+        ----------
+        materials : iterable of :class:`openmc.capi.Material`
+            Materials to be used in :class:`openmc.capi.MaterialFilter`
+        mat_indexes : iterable of int
+            Indices of tallied materials that will have their fission
+            yields computed by this helper. Necessary as the
+            :class:`openmc.deplete.Operator` that uses this helper
+            may only burn a subset of all materials when running
+            in parallel mode.
+        """
+        super().generate_tallies(materials, mat_indexes)
+        energy_filter = EnergyFilter([0.0, self._cutoff, self._upper_energy])
+        self._fission_rate_tally.filters = (
+            self._fission_rate_tally.filters + [energy_filter])
+
+    def unpack(self):
+        """Obtain fast and thermal fission fractions from tally"""
+        if not self._tally_nucs:
+            self.results = None
+            return
+        fission_rates = self._fission_rate_tally.results[..., 1].reshape(
+            self.n_bmats, 2, len(self._tally_nucs))
+        self.results = fission_rates[self._local_indexes]
+        total_fission = self.results.sum(axis=1)
+        nz_mat, nz_nuc = total_fission.nonzero()
+        self.results[nz_mat, :, nz_nuc] /= total_fission[nz_mat, newaxis, nz_nuc]
+
+    def weighted_yields(self, local_mat_index):
+        """Return fission yields for a specific material
+
+        For nuclides with both yield data above and below
+        the cutoff energy, the effective yield for nuclide ``A``
+        will be a weighted sum of fast and thermal yields. The
+        weights will be the fraction of ``A`` fission events
+        in the above and below the cutoff energy.
+
+        If ``A`` has fission product distribution ``F``
+        for fast fissions and ``T`` for thermal fissions, and
+        70% of ``A`` fissions are considered thermal, then
+        the effective fission product yield distributions
+        for ``A`` is ``0.7 * T + 0.3 * F``
+
+        Parameters
+        ----------
+        local_mat_index : int
+            Index for specific burnable material. Effective
+            yields will be produced using
+            ``self.results[local_mat_index]``
+
+        Returns
+        -------
+        library : dict
+            Dictionary of ``{parent: {product: fyield}}``
+        """
+        yields = self.constant_yields
+        if not self._tally_nucs:
+            return yields
+        rates = self.results[local_mat_index]
+        # iterate over thermal then fast yields, prefer __mul__ to __rmul__
+        for therm_frac, fast_frac, nuc in zip(rates[0], rates[1], self._tally_nucs):
+            yields[nuc.name] = (self._thermal_yields[nuc.name] * therm_frac
+                                + self._fast_yields[nuc.name] * fast_frac)
+        return yields
+
+    @property
+    def thermal_yields(self):
+        return deepcopy(self._thermal_yields)
+
+    @property
+    def fast_yields(self):
+        return deepcopy(self._fast_yields)
+
+
+class AveragedFissionYieldHelper(TalliedFissionYieldHelper):
+    r"""Class that computes fission yields based on average fission energy
+
+    Computes average energy at which fission events occured with
+
+    .. math::
+
+        \bar{E} = \frac{
+            \int_0^\infty E\sigma_f(E)\phi(E)dE
+        }{
+            \int_0^\infty\sigma_f(E)\phi(E)dE
+        }
+
+    If the average energy for a nuclide is below the lowest energy
+    with yield data, that set of fission yields is taken.
+    Conversely, if the average energy is above the highest energy
+    with yield data, that set of fission yields is used.
+    For the case where the average energy is between two sets
+    of yields, the effective fission yield computed by
+    linearly interpolating between yields provided at the
+    nearest energies above and below the average.
+
+    Parameters
+    ----------
+    chain_nuclides : iterable of openmc.deplete.Nuclide
+        Nuclides tracked in the depletion chain. All nuclides are
+        not required to have fission yield data.
+
+    Attributes
+    ----------
+    constant_yields : dict of str to :class:`openmc.deplete.FissionYield`
+        Fission yields for all nuclides that only have one set of
+        fission yield data. Can be accessed as ``{parent: {product: yield}}``
+    results : None or numpy.ndarray
+        If tallies have been generated and unpacked, then the array will
+        have shape ``(n_mats, n_tnucs)``, where ``n_mats`` is the number
+        of materials where fission reactions were tallied and ``n_tnucs``
+        is the number of nuclides with multiple sets of fission yields.
+        Data in the array are the average energy of fission events for
+        tallied nuclides across burnable materials.
+    """
+
+    def __init__(self, chain_nuclides):
+        super().__init__(chain_nuclides)
+        self._weighted_tally = None
+
+    def generate_tallies(self, materials, mat_indexes):
+        """Construct tallies to determine average energy of fissions
+
+        Parameters
+        ----------
+        materials : iterable of :class:`openmc.capi.Material`
+            Materials to be used in :class:`openmc.capi.MaterialFilter`
+        mat_indexes : iterable of int
+            Indices of tallied materials that will have their fission
+            yields computed by this helper. Necessary as the
+            :class:`openmc.deplete.Operator` that uses this helper
+            may only burn a subset of all materials when running
+            in parallel mode.
+        """
+        super().generate_tallies(materials, mat_indexes)
+        fission_tally = self._fission_rate_tally
+        filters = fission_tally.filters
+
+        ene_filter = EnergyFilter([0, self._upper_energy])
+        fission_tally.filters = filters + [ene_filter]
+
+        func_filter = EnergyFunctionFilter()
+        func_filter.set_data((0, self._upper_energy), (0, self._upper_energy))
+        weighted_tally = Tally()
+        weighted_tally.scores = ['fission']
+        weighted_tally.filters = filters + [func_filter]
+        self._weighted_tally = weighted_tally
+
+    def update_tally_nuclides(self, nuclides):
+        """Tally nuclides with non-zero density and multiple yields
+
+        Must be run after :meth:`generate_tallies`.
+
+        Parameters
+        ----------
+        nuclides : iterable of str
+            Potential nuclides to be tallied, such as those with
+            non-zero density at this stage.
+
+        Returns
+        -------
+        nuclides : tuple of str
+            Union of input nuclides and those that have multiple sets
+            of yield data.  Sorted by nuclide name
+
+        Raises
+        ------
+        AttributeError
+            If tallies not generated
+        """
+        tally_nucs = super().update_tally_nuclides(nuclides)
+        self._weighted_tally.nuclides = tally_nucs
+        return tally_nucs
+
+    def unpack(self):
+        """Unpack tallies and populate :attr:`results` with average energies"""
+        if not self._tally_nucs:
+            self.results = None
+            return
+        fission_results = (
+            self._fission_rate_tally.results[self._local_indexes, :, 1])
+        self.results = (
+            self._weighted_tally.results[self._local_indexes, :, 1]).copy()
+        nz_mat, nz_nuc = fission_results.nonzero()
+        self.results[nz_mat, nz_nuc] /= fission_results[nz_mat, nz_nuc]
+
+    def weighted_yields(self, local_mat_index):
+        """Return fission yields for a specific material
+
+        Use the computed average energy of fission
+        events to determine fission yields. If average
+        energy is between two sets of yields, linearly
+        interpolate bewteen the two.
+        Otherwise take the closet set of yields.
+
+        Parameters
+        ----------
+        local_mat_index : int
+            Index for specific burnable material. Effective
+            yields will be produced using
+            ``self.results[local_mat_index]``
+
+        Returns
+        -------
+        library : dict
+            Dictionary of ``{parent: {product: fyield}}``
+        """
+        if not self._tally_nucs:
+            return self.constant_yields
+        mat_yields = {}
+        average_energies = self.results[local_mat_index]
+        for avg_e, nuc in zip(average_energies, self._tally_nucs):
+            nuc_energies = nuc.yield_energies
+            if avg_e <= nuc_energies[0]:
+                mat_yields[nuc.name] = nuc.yield_data[nuc_energies[0]]
+                continue
+            if avg_e >= nuc_energies[-1]:
+                mat_yields[nuc.name] = nuc.yield_data[nuc_energies[-1]]
+                continue
+            # in-between two energies
+            # linear search since there are usually ~3 energies
+            for ix, ene in enumerate(nuc_energies[:-1]):
+                if nuc_energies[ix + 1] > avg_e:
+                    break
+            lower, upper = nuc_energies[ix:ix + 2]
+            fast_frac = (avg_e - lower) / (upper - lower)
+            mat_yields[nuc.name] = (
+                nuc.yield_data[lower] * (1 - fast_frac)
+                + nuc.yield_data[upper] * fast_frac)
+        mat_yields.update(self.constant_yields)
+        return mat_yields
+
+    @classmethod
+    def from_operator(cls, operator, **kwargs):
+        """Return a new helper with data from an operator
+
+        All keyword arguments should be identical to their counterpart
+        in the main ``__init__`` method
+
+        Parameters
+        ----------
+        operator : openmc.deplete.TransportOperator
+            Operator with a depletion chain
+        kwargs :
+            Additional keyword arguments to be used in construction
+
+        Returns
+        -------
+        AveragedFissionYieldHelper
+        """
+        return cls(operator.chain.nuclides)

openmc/deplete/integrator/__init__.py

@@ -1,16 +0,0 @@
-"""
-Integrator
-===========
-
-The integrator subcomponents.
-"""
-
-from .cf4 import *
-from .cecm import *
-from .celi import *
-from .cram import *
-from .epc_rk4 import *
-from .leqi import *
-from .predictor import *
-from .si_celi import *
-from .si_leqi import *

openmc/deplete/integrator/cecm.py

@@ -1,123 +0,0 @@
-"""The CE/CM integrator."""
-
-import copy
-from collections.abc import Iterable
-
-from .cram import timed_deplete
-from ..results import Results
-
-
-def cecm(operator, timesteps, power=None, power_density=None, print_out=True):
-    r"""Deplete using the CE/CM algorithm.
-
-    Implements the second order `CE/CM predictor-corrector algorithm
-    <https://doi.org/10.13182/NSE14-92>`_.
-
-    "CE/CM" stands for constant extrapolation on predictor and constant
-    midpoint on corrector. This algorithm is mathematically defined as:
-
-    .. math::
-        \begin{aligned}
-        y' &= A(y, t) y(t) \\
-        A_p &= A(y_n, t_n) \\
-        y_m &= \text{expm}(A_p h/2) y_n \\
-        A_c &= A(y_m, t_n + h/2) \\
-        y_{n+1} &= \text{expm}(A_c h) y_n
-        \end{aligned}
-
-    Parameters
-    ----------
-    operator : openmc.deplete.TransportOperator
-        The operator object to simulate on.
-    timesteps : iterable of float
-        Array of timesteps in units of [s]. Note that values are not cumulative.
-    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` or `power_density` 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 speficied.
-    print_out : bool, optional
-        Whether or not to print out time.
-
-    """
-    if power is None:
-        if power_density is None:
-            raise ValueError(
-                "Neither power nor power density was specified.")
-        if not isinstance(power_density, Iterable):
-            power = power_density*operator.heavy_metal
-        else:
-            power = [i*operator.heavy_metal for i in power_density]
-
-    if not isinstance(power, Iterable):
-        power = [power]*len(timesteps)
-
-    # Generate initial conditions
-    with operator as vec:
-        # Initialize time and starting index
-        if operator.prev_res is None:
-            t = 0.0
-            i_res = 0
-        else:
-            t = operator.prev_res[-1].time[-1]
-            i_res = len(operator.prev_res)
-
-        chain = operator.chain
-
-        for i, (dt, p) in enumerate(zip(timesteps, power)):
-            # Get beginning-of-timestep concentrations and reaction rates
-            # Avoid doing first transport run if already done in previous
-            # calculation
-            if i > 0 or operator.prev_res is None:
-                x = [copy.deepcopy(vec)]
-                op_results = [operator(x[0], p)]
-
-            else:
-                # Get initial concentration
-                x = [operator.prev_res[-1].data[0]]
-
-                # Get rates
-                op_results = [operator.prev_res[-1]]
-                op_results[0].rates = op_results[0].rates[0]
-
-                # Set first stage value of keff
-                op_results[0].k = op_results[0].k[0]
-
-                # Scale reaction rates by ratio of powers
-                power_res = operator.prev_res[-1].power
-                ratio_power = p / power_res
-                op_results[0].rates *= ratio_power[0]
-
-            # Deplete for first half of timestep
-            proc_time, x_middle = timed_deplete(
-                chain, x[0], op_results[0].rates, dt/2, print_out)
-
-            # Get middle-of-timestep reaction rates
-            x.append(x_middle)
-            op_results.append(operator(x_middle, p))
-
-            # Deplete for full timestep using beginning-of-step materials
-            # and middle-of-timestep reaction rates
-            pt_end, x_end = timed_deplete(
-                chain, x[0], op_results[1].rates, dt, print_out)
-
-            # Create results, write to disk
-            Results.save(
-                operator, x, op_results, [t, t + dt], p, i_res + i,
-                proc_time + pt_end)
-
-            # Advance time, update vector
-            t += dt
-            vec = copy.deepcopy(x_end)
-
-        # Perform one last simulation
-        x = [copy.deepcopy(vec)]
-        op_results = [operator(x[0], power[-1])]
-
-        # Create results, write to disk
-        Results.save(operator, x, op_results, [t, t], p, i_res + len(timesteps))

openmc/deplete/integrator/celi.py

@@ -1,167 +0,0 @@
-"""The CE/LI CFQ4 integrator."""
-
-import copy
-from collections.abc import Iterable
-
-from .cram import timed_deplete
-from ..results import Results
-
-
-# Functions to form the special matrix for depletion
-def _celi_f1(chain, rates):
-    return 5/12 * chain.form_matrix(rates[0]) + \
-           1/12 * chain.form_matrix(rates[1])
-
-
-def _celi_f2(chain, rates):
-    return 1/12 * chain.form_matrix(rates[0]) + \
-           5/12 * chain.form_matrix(rates[1])
-
-
-def celi(operator, timesteps, power=None, power_density=None,
-         print_out=True):
-    r"""Deplete using the CE/LI CFQ4 algorithm.
-
-    Implements the CE/LI Predictor-Corrector algorithm using the `fourth order
-    commutator-free integrator <https://doi.org/10.1137/05063042>`_.
-
-    "CE/LI" stands for constant extrapolation on predictor and linear
-    interpolation on corrector. This algorithm is mathematically defined as:
-
-    .. math::
-        \begin{aligned}
-        y' &= A(y, t) y(t) \\
-        A_0 &= A(y_n, t_n) \\
-        y_p &= \text{expm}(h A_0) y_n \\
-        A_1 &= A(y_p, t_n + h) \\
-        y_{n+1} &= \text{expm}(\frac{h}{12} A_0 + \frac{5h}{12} A1)
-                   \text{expm}(\frac{5h}{12} A_0 + \frac{h}{12} A1) y_n
-        \end{aligned}
-
-    Parameters
-    ----------
-    operator : openmc.deplete.TransportOperator
-        The operator object to simulate on.
-    timesteps : iterable of float
-        Array of timesteps in units of [s]. Note that values are not cumulative.
-    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` or `power_density` 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 speficied.
-    print_out : bool, optional
-        Whether or not to print out time.
-    """
-    if power is None:
-        if power_density is None:
-            raise ValueError(
-                "Neither power nor power density was specified.")
-        if not isinstance(power_density, Iterable):
-            power = power_density*operator.heavy_metal
-        else:
-            power = [i*operator.heavy_metal for i in power_density]
-
-    if not isinstance(power, Iterable):
-        power = [power]*len(timesteps)
-
-    # Generate initial conditions
-    with operator as vec:
-        # Initialize time and starting index
-        if operator.prev_res is None:
-            t = 0.0
-            i_res = 0
-        else:
-            t = operator.prev_res[-1].time[-1]
-            i_res = len(operator.prev_res)
-
-        for i, (dt, p) in enumerate(zip(timesteps, power)):
-            vec, t, _ = celi_inner(operator, vec, p, i, i_res, t, dt,
-                                   print_out)
-
-        # Perform one last simulation
-        x = [copy.deepcopy(vec)]
-        op_results = [operator(x[0], power[-1])]
-
-        # Create results, write to disk
-        Results.save(operator, x, op_results, [t, t], p, i_res + len(timesteps))
-
-
-def celi_inner(operator, vec, p, i, i_res, t, dt, print_out):
-    """ The inner loop of CE/LI CFQ4.
-
-    Parameters
-    ----------
-    operator : Operator
-        The operator object to simulate on.
-    x : list of nuclide vector
-        Nuclide vector, beginning of time.
-    p : float
-        Power of the reactor in [W]
-    i : int
-        Current iteration number.
-    i_res : int
-        Starting index, for restart calculation.
-    t : float
-        Time at start of step.
-    dt : float
-        Time step.
-    print_out : bool
-        Whether or not to print out time.
-
-    Returns
-    -------
-    list of numpy.array
-        Nuclide vector, end of time.
-    float
-        Next time
-    OperatorResult
-        Operator result from beginning of step.
-    """
-
-    chain = operator.chain
-
-    # Get beginning-of-timestep concentrations and reaction rates
-    # Avoid doing first transport run if already done in previous
-    # calculation
-    if i > 0 or operator.prev_res is None:
-        x = [copy.deepcopy(vec)]
-        op_results = [operator(x[0], p)]
-
-    else:
-        # Get initial concentration
-        x = [operator.prev_res[-1].data[0]]
-
-        # Get rates
-        op_results = [operator.prev_res[-1]]
-        op_results[0].rates = op_results[0].rates[0]
-
-        # Set first stage value of keff
-        op_results[0].k = op_results[0].k[0]
-
-        # Scale reaction rates by ratio of powers
-        power_res = operator.prev_res[-1].power
-        ratio_power = p / power_res
-        op_results[0].rates *= ratio_power[0]
-
-    # Deplete to end
-    proc_time, x_new = timed_deplete(chain, x[0], op_results[0].rates, dt, print_out)
-    x.append(x_new)
-    op_results.append(operator(x[1], p))
-
-    # Deplete with two matrix exponentials
-    rates = list(zip(op_results[0].rates, op_results[1].rates))
-    time_1, x_end = timed_deplete(chain, x[0], rates, dt, print_out,
-                    matrix_func=_celi_f1)
-    time_2, x_end = timed_deplete(chain, x_end, rates, dt, print_out,
-                    matrix_func=_celi_f2)
-
-    # Create results, write to disk
-    Results.save(operator, x, op_results, [t, t + dt], p, i_res + i, proc_time + time_1 + time_2)
-
-    # return updated time and vectors
-    return x_end, t + dt, op_results[0]

openmc/deplete/integrator/cf4.py

@@ -1,164 +0,0 @@
-"""The CF4 integrator."""
-
-import copy
-from collections.abc import Iterable
-
-from .cram import timed_deplete
-from ..results import Results
-
-
-# Functions to form the special matrix for depletion
-def _cf4_f1(chain, rates):
-    return 1/2 * chain.form_matrix(rates)
-
-
-def _cf4_f2(chain, rates):
-    return -1/2 * chain.form_matrix(rates[0]) + \
-                  chain.form_matrix(rates[1])
-
-
-def _cf4_f3(chain, rates):
-    return  1/4  * chain.form_matrix(rates[0]) + \
-            1/6  * chain.form_matrix(rates[1]) + \
-            1/6  * chain.form_matrix(rates[2]) + \
-           -1/12 * chain.form_matrix(rates[3])
-
-
-def _cf4_f4(chain, rates):
-    return -1/12 * chain.form_matrix(rates[0]) + \
-            1/6  * chain.form_matrix(rates[1]) + \
-            1/6  * chain.form_matrix(rates[2]) + \
-            1/4  * chain.form_matrix(rates[3])
-
-
-def cf4(operator, timesteps, power=None, power_density=None, print_out=True):
-    r"""Deplete using the CF4 algorithm.
-
-    Implements the fourth order `commutator-free Lie algorithm
-    <https://doi.org/10.1016/S0167-739X(02)00161-9>`_.
-    This algorithm is mathematically defined as:
-
-    .. math::
-        \begin{aligned}
-        F_1 &= h A(y_0) \\
-        y_1 &= \text{expm}(1/2 F_1) y_0 \\
-        F_2 &= h A(y_1) \\
-        y_2 &= \text{expm}(1/2 F_2) y_0 \\
-        F_3 &= h A(y_2) \\
-        y_3 &= \text{expm}(-1/2 F_1 + F_3) y_1 \\
-        F_4 &= h A(y_3) \\
-        y_4 &= \text{expm}( 1/4  F_1 + 1/6 F_2 + 1/6 F_3 - 1/12 F_4)
-               \text{expm}(-1/12 F_1 + 1/6 F_2 + 1/6 F_3 + 1/4  F_4) y_0
-        \end{aligned}
-
-    Parameters
-    ----------
-    operator : openmc.deplete.TransportOperator
-        The operator object to simulate on.
-    timesteps : iterable of float
-        Array of timesteps in units of [s]. Note that values are not cumulative.
-    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` or `power_density` 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 speficied.
-    print_out : bool, optional
-        Whether or not to print out time.
-    """
-    if power is None:
-        if power_density is None:
-            raise ValueError(
-                "Neither power nor power density was specified.")
-        if not isinstance(power_density, Iterable):
-            power = power_density*operator.heavy_metal
-        else:
-            power = [i*operator.heavy_metal for i in power_density]
-
-    if not isinstance(power, Iterable):
-        power = [power]*len(timesteps)
-
-    # Generate initial conditions
-    with operator as vec:
-        # Initialize time and starting index
-        if operator.prev_res is None:
-            t = 0.0
-            i_res = 0
-        else:
-            t = operator.prev_res[-1].time[-1]
-            i_res = len(operator.prev_res)
-
-        chain = operator.chain
-
-        for i, (dt, p) in enumerate(zip(timesteps, power)):
-            # Get beginning-of-timestep concentrations and reaction rates
-            # Avoid doing first transport run if already done in previous
-            # calculation
-            if i > 0 or operator.prev_res is None:
-                x = [copy.deepcopy(vec)]
-                op_results = [operator(x[0], p)]
-
-            else:
-                # Get initial concentration
-                x = [operator.prev_res[-1].data[0]]
-
-                # Get rates
-                op_results = [operator.prev_res[-1]]
-                op_results[0].rates = op_results[0].rates[0]
-
-                # Set first stage value of keff
-                op_results[0].k = op_results[0].k[0]
-
-                # Scale reaction rates by ratio of powers
-                power_res = operator.prev_res[-1].power
-                ratio_power = p / power_res
-                op_results[0].rates *= ratio_power[0]
-
-            # Step 1: deplete with matrix 1/2*A(y0)
-            time_1, x_new = timed_deplete(
-                chain, x[0], op_results[0].rates, dt, print_out,
-                matrix_func=_cf4_f1)
-            x.append(x_new)
-            op_results.append(operator(x_new, p))
-
-            # Step 2: deplete with matrix 1/2*A(y1)
-            time_2, x_new = timed_deplete(
-                chain, x[0], op_results[1].rates, dt, print_out,
-                matrix_func=_cf4_f1)
-            x.append(x_new)
-            op_results.append(operator(x_new, p))
-
-            # Step 3: deplete with matrix -1/2*A(y0)+A(y2)
-            rates = list(zip(op_results[0].rates, op_results[2].rates))
-            time_3, x_new = timed_deplete(
-                chain, x[1], rates, dt, print_out, matrix_func=_cf4_f2)
-            x.append(x_new)
-            op_results.append(operator(x_new, p))
-
-            # Step 4: deplete with two matrix exponentials
-            rates = list(zip(op_results[0].rates, op_results[1].rates,
-                             op_results[2].rates, op_results[3].rates))
-            time_4, x_end = timed_deplete(
-                chain, x[0], rates, dt, print_out, matrix_func=_cf4_f3)
-            time_5, x_end = timed_deplete(
-                chain, x_end, rates, dt, print_out, matrix_func=_cf4_f4)
-
-            # Create results, write to disk
-            Results.save(
-                operator, x, op_results, [t, t + dt], p, i_res + i,
-                time_1 + time_2 + time_3 + time_4 + time_5)
-
-            # Advance time, update vector
-            t += dt
-            vec = copy.deepcopy(x_end)
-
-        # Perform one last simulation
-        x = [copy.deepcopy(vec)]
-        op_results = [operator(x[0], power[-1])]
-
-        # Create results, write to disk
-        Results.save(operator, x, op_results, [t, t], p, i_res + len(timesteps))

openmc/deplete/integrator/epc_rk4.py

@@ -1,148 +0,0 @@
-"""The EPC-RK4 integrator."""
-
-import copy
-from collections.abc import Iterable
-
-from .cram import timed_deplete
-from ..results import Results
-
-
-# Functions to form the special matrix for depletion
-def _rk4_f1(chain, rates):
-    return 1/2 * chain.form_matrix(rates)
-
-def _rk4_f4(chain, rates):
-    return 1/6 * chain.form_matrix(rates[0]) + \
-           1/3 * chain.form_matrix(rates[1]) + \
-           1/3 * chain.form_matrix(rates[2]) + \
-           1/6 * chain.form_matrix(rates[3])
-
-def epc_rk4(operator, timesteps, power=None, power_density=None, print_out=True):
-    r"""Deplete using the EPC-RK4 algorithm.
-
-    Implements an extended predictor-corrector algorithm with traditional
-    Runge-Kutta 4 method.
-    This algorithm is mathematically defined as:
-
-    .. math::
-        \begin{aligned}
-        F_1 &= h A(y_0) \\
-        y_1 &= \text{expm}(1/2 F_1) y_0 \\
-        F_2 &= h A(y_1) \\
-        y_2 &= \text{expm}(1/2 F_2) y_0 \\
-        F_3 &= h A(y_2) \\
-        y_3 &= \text{expm}(F_3) y_0 \\
-        F_4 &= h A(y_3) \\
-        y_4 &= \text{expm}(1/6 F_1 + 1/3 F_2 + 1/3 F_3 + 1/6 F_4) y_0
-        \end{aligned}
-
-    Parameters
-    ----------
-    operator : openmc.deplete.TransportOperator
-        The operator object to simulate on.
-    timesteps : iterable of float
-        Array of timesteps in units of [s]. Note that values are not cumulative.
-    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` or `power_density` 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 speficied.
-    print_out : bool, optional
-        Whether or not to print out time.
-
-    """
-    if power is None:
-        if power_density is None:
-            raise ValueError(
-                "Neither power nor power density was specified.")
-        if not isinstance(power_density, Iterable):
-            power = power_density*operator.heavy_metal
-        else:
-            power = [i*operator.heavy_metal for i in power_density]
-
-    if not isinstance(power, Iterable):
-        power = [power]*len(timesteps)
-
-    # Generate initial conditions
-    with operator as vec:
-        # Initialize time and starting index
-        if operator.prev_res is None:
-            t = 0.0
-            i_res = 0
-        else:
-            t = operator.prev_res[-1].time[-1]
-            i_res = len(operator.prev_res)
-
-        chain = operator.chain
-
-        for i, (dt, p) in enumerate(zip(timesteps, power)):
-            # Get beginning-of-timestep concentrations and reaction rates
-            # Avoid doing first transport run if already done in previous
-            # calculation
-            if i > 0 or operator.prev_res is None:
-                x = [copy.deepcopy(vec)]
-                op_results = [operator(x[0], p)]
-
-            else:
-                # Get initial concentration
-                x = [operator.prev_res[-1].data[0]]
-
-                # Get rates
-                op_results = [operator.prev_res[-1]]
-                op_results[0].rates = op_results[0].rates[0]
-
-                # Set first stage value of keff
-                op_results[0].k = op_results[0].k[0]
-
-                # Scale reaction rates by ratio of powers
-                power_res = operator.prev_res[-1].power
-                ratio_power = p / power_res
-                op_results[0].rates *= ratio_power[0]
-
-            # Step 1: deplete with matrix 1/2*A(y0)
-            time_1, x_new = timed_deplete(
-                chain, x[0], op_results[0].rates, dt, print_out,
-                matrix_func=_rk4_f1)
-            x.append(x_new)
-            op_results.append(operator(x[1], p))
-
-            # Step 2: deplete with matrix 1/2*A(y1)
-            time_2, x_new = timed_deplete(
-                chain, x[0], op_results[1].rates, dt, print_out,
-                matrix_func=_rk4_f1)
-            x.append(x_new)
-            op_results.append(operator(x[2], p))
-
-            # Step 3: deplete with matrix A(y2)
-            time_3, x_new = timed_deplete(
-                chain, x[0], op_results[2].rates, dt, print_out)
-            x.append(x_new)
-            op_results.append(operator(x[3], p))
-
-            # Step 4: deplete with matrix 1/6*A(y0)+1/3*A(y1)+1/3*A(y2)+1/6*A(y3)
-            rates = list(zip(op_results[0].rates, op_results[1].rates,
-                             op_results[2].rates, op_results[3].rates))
-            time_4, x_end = timed_deplete(
-                chain, x[0], rates, dt, print_out, matrix_func=_rk4_f4)
-
-            # Create results, write to disk
-            Results.save(
-                operator, x, op_results, [t, t + dt], p, i_res + i,
-                time_1 + time_2 + time_3 + time_4)
-
-            # Advance time, update vector
-            t += dt
-            vec = copy.deepcopy(x_end)
-
-        # Perform one last simulation
-        x = [copy.deepcopy(vec)]
-        op_results = [operator(x[0], power[-1])]
-
-        # Create results, write to disk
-        Results.save(
-            operator, x, op_results, [t, t], p, i_res + len(timesteps))

openmc/deplete/integrator/leqi.py

@@ -1,170 +0,0 @@
-"""The LE/QI CFQ4 integrator."""
-
-import copy
-from collections.abc import Iterable
-from itertools import repeat
-
-from .celi import celi_inner
-from .cram import timed_deplete
-from ..results import Results
-
-
-# Functions to form the special matrix for depletion
-def _leqi_f1(chain, inputs):
-    f1 = chain.form_matrix(inputs[0])
-    f2 = chain.form_matrix(inputs[1])
-    dt_l, dt = inputs[2], inputs[3]
-    return -dt / (12 * dt_l) * f1 + (dt + 6 * dt_l) / (12 * dt_l) * f2
-
-
-def _leqi_f2(chain, inputs):
-    f1 = chain.form_matrix(inputs[0])
-    f2 = chain.form_matrix(inputs[1])
-    dt_l, dt = inputs[2], inputs[3]
-    return -5 * dt / (12 * dt_l) * f1 + (5 * dt + 6 * dt_l) / (12 * dt_l) * f2
-
-
-def _leqi_f3(chain, inputs):
-    f1 = chain.form_matrix(inputs[0])
-    f2 = chain.form_matrix(inputs[1])
-    f3 = chain.form_matrix(inputs[2])
-    dt_l, dt = inputs[3], inputs[4]
-    return -dt**2 / (12 * dt_l * (dt + dt_l)) * f1 + \
-           (dt**2 + 6*dt*dt_l + 5*dt_l**2) / (12 * dt_l * (dt + dt_l)) * f2 + \
-           dt_l / (12 * (dt + dt_l)) * f3
-
-
-def _leqi_f4(chain, inputs):
-    f1 = chain.form_matrix(inputs[0])
-    f2 = chain.form_matrix(inputs[1])
-    f3 = chain.form_matrix(inputs[2])
-    dt_l, dt = inputs[3], inputs[4]
-    return -dt**2 / (12 * dt_l * (dt + dt_l)) * f1 + \
-           (dt**2 + 2*dt*dt_l + dt_l**2) / (12 * dt_l * (dt + dt_l)) * f2 + \
-           (4 * dt * dt_l + 5 * dt_l**2) / (12 * dt_l * (dt + dt_l)) * f3
-
-
-def leqi(operator, timesteps, power=None, power_density=None, print_out=True):
-    r"""Deplete using the LE/QI CFQ4 algorithm.
-
-    Implements the LE/QI Predictor-Corrector algorithm using the `fourth order
-    commutator-free integrator <https://doi.org/10.1137/05063042>`_.
-
-    "LE/QI" stands for linear extrapolation on predictor and quadratic
-    interpolation on corrector. This algorithm is mathematically defined as:
-
-    .. math::
-        \begin{aligned}
-        y' &= A(y, t) y(t) \\
-        A_{last} &= A(y_{n-1}, t_n - h_1) \\
-        A_0 &= A(y_n, t_n) \\
-        F_1 &= \frac{-h_2^2}{12h_1} A_{last} + \frac{h_2(6h_1+h_2)}{12h_1} A_0 \\
-        F_2 &= \frac{-5h_2^2}{12h_1} A_{last} + \frac{h_2(6h_1+5h_2)}{12h_1} A_0 \\
-        y_p &= \text{expm}(F_2) \text{expm}(F_1) y_n \\
-        A_1 &= A(y_p, t_n + h_2) \\
-        F_3 &= \frac{-h_2^3}{12 h_1 (h_1 + h_2)} A_{last} +
-              \frac{h_2 (5 h_1^2 + 6 h_2 h_1 + h_2^2)}{12 h_1 (h_1 + h_2)} A_0 +
-              \frac{h_2 h_1)}{12 (h_1 + h_2)} A_1 \\
-        F_4 &= \frac{-h_2^3}{12 h_1 (h_1 + h_2)} A_{last} +
-              \frac{h_2 (h_1^2 + 2 h_2 h_1 + h_2^2)}{12 h_1 (h_1 + h_2)} A_0 +
-              \frac{h_2 (5 h_1^2 + 4 h_2 h_1)}{12 h_1 (h_1 + h_2)} A_1 \\
-        y_{n+1} &= \text{expm}(F_4) \text{expm}(F_3) y_n
-        \end{aligned}
-
-    It is initialized using the CE/LI algorithm.
-
-    Parameters
-    ----------
-    operator : openmc.deplete.TransportOperator
-        The operator object to simulate on.
-    timesteps : iterable of float
-        Array of timesteps in units of [s]. Note that values are not cumulative.
-    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` or `power_density` 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 speficied.
-    print_out : bool, optional
-        Whether or not to print out time.
-    """
-    if power is None:
-        if power_density is None:
-            raise ValueError(
-                "Neither power nor power density was specified.")
-        if not isinstance(power_density, Iterable):
-            power = power_density*operator.heavy_metal
-        else:
-            power = [i*operator.heavy_metal for i in power_density]
-
-    if not isinstance(power, Iterable):
-        power = [power]*len(timesteps)
-
-    # Generate initial conditions
-    with operator as vec:
-        # Initialize time and starting index
-        if operator.prev_res is None:
-            t = 0.0
-            i_res = 0
-        else:
-            t = operator.prev_res[-1].time[-1]
-            i_res = len(operator.prev_res)
-
-        chain = operator.chain
-
-        for i, (dt, p) in enumerate(zip(timesteps, power)):
-            # LE/QI needs the last step results to start
-            # Perform CE/LI CFQ4 or restore results for the first step
-            if i == 0:
-                if i_res <= 1:
-                    dt_l = dt
-                    x_new, t, op_res_last = celi_inner(operator, vec, p, i,
-                                                       i_res, t, dt, print_out)
-                    continue
-                else:
-                    dt_l = t - operator.prev_res[-2].time[0]
-                    op_res_last = operator.prev_res[-2]
-                    op_res_last.rates = op_res_last.rates[0]
-                    x_new = operator.prev_res[-1].data[0]
-
-            # Perform remaining LE/QI
-            x = [copy.deepcopy(x_new)]
-            op_results = [operator(x[0], p)]
-
-            inputs = list(zip(op_res_last.rates, op_results[0].rates,
-                              repeat(dt_l), repeat(dt)))
-            time_1, x_new = timed_deplete(
-                chain, x[0], inputs, dt, print_out, matrix_func=_leqi_f1)
-            time_2, x_new = timed_deplete(
-                chain, x_new, inputs, dt, print_out, matrix_func=_leqi_f2)
-            x.append(x_new)
-            op_results.append(operator(x[1], p))
-
-            inputs = list(zip(op_res_last.rates, op_results[0].rates,
-                              op_results[1].rates, repeat(dt_l), repeat(dt)))
-            time_3, x_new = timed_deplete(
-                chain, x[0], inputs, dt, print_out, matrix_func=_leqi_f3)
-            time_4, x_new = timed_deplete(
-                chain, x_new, inputs, dt, print_out, matrix_func=_leqi_f4)
-
-            # Create results, write to disk
-            Results.save(
-                operator, x, op_results, [t, t+dt], p, i_res+i,
-                time_1 + time_2 + time_3 + time_4)
-
-            # update results
-            op_res_last = copy.deepcopy(op_results[0])
-            t += dt
-            dt_l = dt
-
-        # Perform one last simulation
-        x = [copy.deepcopy(x_new)]
-        op_results = [operator(x[0], power[-1])]
-
-        # Create results, write to disk
-        Results.save(
-            operator, x, op_results, [t, t], p, i_res + len(timesteps))

openmc/deplete/integrator/predictor.py

@@ -1,106 +0,0 @@
-"""First-order predictor algorithm."""
-
-import copy
-from collections.abc import Iterable
-
-from .cram import timed_deplete
-from ..results import Results
-
-
-def predictor(operator, timesteps, power=None, power_density=None,
-              print_out=True):
-    r"""Deplete using a first-order predictor algorithm.
-
-    Implements the first-order predictor algorithm. This algorithm is
-    mathematically defined as:
-
-    .. math::
-        \begin{aligned}
-        y' &= A(y, t) y(t) \\
-        A_p &= A(y_n, t_n) \\
-        y_{n+1} &= \text{expm}(A_p h) y_n
-        \end{aligned}
-
-    Parameters
-    ----------
-    operator : openmc.deplete.TransportOperator
-        The operator object to simulate on.
-    timesteps : iterable of float
-        Array of timesteps in units of [s]. Note that values are not cumulative.
-    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` or `power_density` 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 speficied.
-    print_out : bool, optional
-        Whether or not to print out time.
-
-    """
-    if power is None:
-        if power_density is None:
-            raise ValueError(
-                "Neither power nor power density was specified.")
-        if not isinstance(power_density, Iterable):
-            power = power_density*operator.heavy_metal
-        else:
-            power = [i*operator.heavy_metal for i in power_density]
-
-    if not isinstance(power, Iterable):
-        power = [power]*len(timesteps)
-
-    proc_time = None
-
-    # Generate initial conditions
-    with operator as vec:
-        # Initialize time and starting index
-        if operator.prev_res is None:
-            t = 0.0
-            i_res = 0
-        else:
-            t = operator.prev_res[-1].time[-1]
-            i_res = len(operator.prev_res) - 1
-
-        chain = operator.chain
-
-        for i, (dt, p) in enumerate(zip(timesteps, power)):
-            # Get beginning-of-timestep concentrations and reaction rates
-            # Avoid doing first transport run if already done in previous
-            # calculation
-            if i > 0 or operator.prev_res is None:
-                x = [copy.deepcopy(vec)]
-                op_results = [operator(x[0], p)]
-
-                # Create results, write to disk
-                Results.save(operator, x, op_results, [t, t + dt], p, i_res + i, proc_time)
-            else:
-                # Get initial concentration
-                x = [operator.prev_res[-1].data[0]]
-
-                # Get rates
-                op_results = [operator.prev_res[-1]]
-                op_results[0].rates = op_results[0].rates[0]
-
-                # Scale reaction rates by ratio of powers
-                power_res = operator.prev_res[-1].power
-                ratio_power = p / power_res
-                op_results[0].rates *= ratio_power[0]
-
-            # Deplete for full timestep
-            proc_time, x_end = timed_deplete(
-                chain, x[0], op_results[0].rates, dt, print_out)
-
-            # Advance time, update vector
-            t += dt
-            vec = copy.deepcopy(x_end)
-
-        # Perform one last simulation
-        x = [copy.deepcopy(vec)]
-        op_results = [operator(x[0], power[-1])]
-
-        # Create results, write to disk
-        Results.save(operator, x, op_results, [t, t], p, i_res + len(timesteps), proc_time)

openmc/deplete/integrator/si_celi.py

@@ -1,166 +0,0 @@
-"""The SI-CE/LI CFQ4 integrator."""
-
-import copy
-from collections.abc import Iterable
-
-from .cram import timed_deplete
-from ..results import Results
-from ..abc import OperatorResult
-from .celi import _celi_f1, _celi_f2
-
-
-def si_celi(operator, timesteps, power=None, power_density=None,
-            print_out=True, m=10):
-    r"""Deplete using the SI-CE/LI CFQ4 algorithm.
-
-    Implements the Stochastic Implicit CE/LI Predictor-Corrector algorithm using
-    the `fourth order commutator-free integrator <https://doi.org/10.1137/05063042>`_.
-
-    Detailed algorithm can be found in Section 3.2 in `Colin Josey's thesis
-    <http://hdl.handle.net/1721.1/113721>`_.
-
-    Parameters
-    ----------
-    operator : openmc.deplete.TransportOperator
-        The operator object to simulate on.
-    timesteps : iterable of float
-        Array of timesteps in units of [s]. Note that values are not cumulative.
-    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` or `power_density` 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 speficied.
-    print_out : bool, optional
-        Whether or not to print out time.
-    m : int, optional
-        Number of stages.
-    """
-    if power is None:
-        if power_density is None:
-            raise ValueError(
-                "Neither power nor power density was specified.")
-        if not isinstance(power_density, Iterable):
-            power = power_density*operator.heavy_metal
-        else:
-            power = [i*operator.heavy_metal for i in power_density]
-
-    if not isinstance(power, Iterable):
-        power = [power]*len(timesteps)
-
-    # Generate initial conditions
-    with operator as vec:
-        # Initialize time and starting index
-        if operator.prev_res is None:
-            t = 0.0
-            i_res = 0
-        else:
-            t = operator.prev_res[-1].time[-1]
-            i_res = len(operator.prev_res)
-
-        # Get the concentrations and reaction rates for the first
-        # beginning-of-timestep (BOS). Compute with m (stage number) times as
-        # many neutrons as later simulations for statistics reasons if no
-        # previous calculation results present
-        if operator.prev_res is None:
-            x = [copy.deepcopy(vec)]
-            if hasattr(operator, "settings"):
-                operator.settings.particles *= m
-            op_results = [operator(x[0], power[0])]
-            if hasattr(operator, "settings"):
-                operator.settings.particles //= m
-        else:
-            # Get initial concentration
-            x = [operator.prev_res[-1].data[0]]
-
-            # Get rates
-            op_results = [operator.prev_res[-1]]
-            op_results[0].rates = op_results[0].rates[0]
-
-            # Set first stage value of keff
-            op_results[0].k = op_results[0].k[0]
-
-            # Scale reaction rates by ratio of powers
-            power_res = operator.prev_res[-1].power
-            ratio_power = power[0] / power_res
-            op_results[0].rates *= ratio_power[0]
-
-        for i, (dt, p) in enumerate(zip(timesteps, power)):
-            x, t, op_results = si_celi_inner(operator, x, op_results, p,
-                                             i, i_res, t, dt, print_out, m)
-
-        # Create results for last point, write to disk
-        Results.save(
-            operator, x, op_results, [t, t], p, i_res + len(timesteps))
-
-
-def si_celi_inner(operator, x, op_results, p, i, i_res, t, dt, print_out, m=10):
-    """ The inner loop of SI-CE/LI CFQ4.
-
-    Parameters
-    ----------
-    operator : Operator
-        The operator object to simulate on.
-    x : list of nuclide vector
-        Nuclide vector, beginning of time.
-    op_results : list of OperatorResult
-        Operator result at BOS.
-    p : float
-        Power of the reactor in [W]
-    i : int
-        Current iteration number.
-    i_res : int
-        Starting index, for restart calculation.
-    t : float
-        Time at start of step.
-    dt : float
-        Time step.
-    print_out : bool
-        Whether or not to print out time.
-    m : int, optional
-        Number of stages.
-
-    Returns
-    -------
-    list of nuclide vector (numpy.array)
-        Nuclide vector, end of time.
-    float
-        Next time
-    list of OperatorResult
-        Operator result at end of time.
-    """
-
-    chain = operator.chain
-
-    # Deplete to end
-    proc_time, x_new = timed_deplete(
-        chain, x[0], op_results[0].rates, dt, print_out)
-    x.append(x_new)
-
-    for j in range(m + 1):
-        op_res = operator(x_new, p)
-
-        if j <= 1:
-            op_res_bar = copy.deepcopy(op_res)
-        else:
-            rates = 1/j * op_res.rates + (1 - 1/j) * op_res_bar.rates
-            k = 1/j * op_res.k + (1 - 1/j) * op_res_bar.k
-            op_res_bar = OperatorResult(k, rates)
-
-        rates = list(zip(op_results[0].rates, op_res_bar.rates))
-        time_1, x_new = timed_deplete(
-            chain, x[0], rates, dt, print_out, matrix_func=_celi_f1)
-        time_2, x_new = timed_deplete(
-            chain, x_new, rates, dt, print_out, matrix_func=_celi_f2)
-        proc_time += time_1 + time_2
-
-    # Create results, write to disk
-    op_results.append(op_res_bar)
-    Results.save(operator, x, op_results, [t, t+dt], p, i_res+i, proc_time)
-
-    # return updated time and vectors
-    return [x_new], t + dt, [op_res_bar]

openmc/deplete/integrator/si_leqi.py

@@ -1,157 +0,0 @@
-"""The SI-LE/QI CFQ4 integrator."""
-
-import copy
-from collections.abc import Iterable
-from itertools import repeat
-
-from .si_celi import si_celi_inner
-from .leqi import _leqi_f1, _leqi_f2, _leqi_f3, _leqi_f4
-from .cram import timed_deplete
-from ..results import Results
-from ..abc import OperatorResult
-
-
-def si_leqi(operator, timesteps, power=None, power_density=None,
-            print_out=True, m=10):
-    r"""Deplete using the SI-LE/QI CFQ4 algorithm.
-
-    Implements the Stochastic Implicit LE/QI Predictor-Corrector algorithm using
-    the `fourth order commutator-free integrator <https://doi.org/10.1137/05063042>`_.
-
-    Detailed algorithm can be found in Section 3.2 in `Colin Josey's thesis
-    <http://hdl.handle.net/1721.1/113721>`_.
-
-    Parameters
-    ----------
-    operator : openmc.deplete.TransportOperator
-        The operator object to simulate on.
-    timesteps : iterable of float
-        Array of timesteps in units of [s]. Note that values are not cumulative.
-    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` or `power_density` 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 speficied.
-    print_out : bool, optional
-        Whether or not to print out time.
-    m : int, optional
-        Number of stages.
-    """
-    if power is None:
-        if power_density is None:
-            raise ValueError(
-                "Neither power nor power density was specified.")
-        if not isinstance(power_density, Iterable):
-            power = power_density*operator.heavy_metal
-        else:
-            power = [i*operator.heavy_metal for i in power_density]
-
-    if not isinstance(power, Iterable):
-        power = [power]*len(timesteps)
-
-    # Generate initial conditions
-    with operator as vec:
-        # Initialize time and starting index
-        if operator.prev_res is None:
-            t = 0.0
-            i_res = 0
-        else:
-            t = operator.prev_res[-1].time[-1]
-            i_res = len(operator.prev_res)
-
-        # Get the concentrations and reaction rates for the first
-        # beginning-of-timestep (BOS). Compute with m (stage number) times as
-        # many neutrons as later simulations for statistics reasons if no
-        # previous calculation results present
-        if operator.prev_res is None:
-            x = [copy.deepcopy(vec)]
-            if hasattr(operator, "settings"):
-                operator.settings.particles *= m
-            op_results = [operator(x[0], power[0])]
-            if hasattr(operator, "settings"):
-                operator.settings.particles //= m
-        else:
-            # Get initial concentration
-            x = [operator.prev_res[-1].data[0]]
-
-            # Get rates
-            op_results = [operator.prev_res[-1]]
-            op_results[0].rates = op_results[0].rates[0]
-
-            # Set first stage value of keff
-            op_results[0].k = op_results[0].k[0]
-
-            # Scale reaction rates by ratio of powers
-            power_res = operator.prev_res[-1].power
-            ratio_power = power[0] / power_res
-            op_results[0].rates *= ratio_power[0]
-
-        chain = operator.chain
-
-        for i, (dt, p) in enumerate(zip(timesteps, power)):
-            # LE/QI needs the last step results to start
-            # Perform SI-CE/LI CFQ4 or restore results for the first step
-            if i == 0:
-                dt_l = dt
-                if i_res <= 1:
-                    op_res_last = copy.deepcopy(op_results[0])
-                    x, t, op_results = si_celi_inner(operator, x, op_results, p,
-                                                     i, i_res, t, dt, print_out)
-                    continue
-                else:
-                    dt_l = t - operator.prev_res[-2].time[0]
-                    op_res_last = operator.prev_res[-2]
-                    op_res_last.rates = op_res_last.rates[0]
-                    x = [operator.prev_res[-1].data[0]]
-
-            # Perform remaining LE/QI
-            inputs = list(zip(op_res_last.rates, op_results[0].rates,
-                              repeat(dt_l), repeat(dt)))
-            proc_time, x_new = timed_deplete(
-                chain, x[0], inputs, dt, print_out, matrix_func=_leqi_f1)
-            time_1, x_new = timed_deplete(
-                chain, x_new, inputs, dt, print_out, matrix_func=_leqi_f2)
-            x.append(x_new)
-
-            proc_time += time_1
-
-            # Loop on inner
-            for j in range(m + 1):
-                op_res = operator(x_new, p)
-
-                if j <= 1:
-                    op_res_bar = copy.deepcopy(op_res)
-                else:
-                    rates = 1/j * op_res.rates + (1 - 1/j) * op_res_bar.rates
-                    k = 1/j * op_res.k + (1 - 1/j) * op_res_bar.k
-                    op_res_bar = OperatorResult(k, rates)
-
-                inputs = list(zip(op_res_last.rates, op_results[0].rates,
-                                  op_res_bar.rates, repeat(dt_l), repeat(dt)))
-                time_1, x_new = timed_deplete(
-                    chain, x[0], inputs, dt, print_out, matrix_func=_leqi_f3)
-                time_2, x_new = timed_deplete(
-                    chain, x_new, inputs, dt, print_out, matrix_func=_leqi_f4)
-
-                proc_time += time_1 + time_2
-
-            # Create results, write to disk
-            op_results.append(op_res_bar)
-            Results.save(
-                operator, x, op_results, [t, t+dt], p, i_res+i, proc_time)
-
-            # update results
-            x = [x_new]
-            op_res_last = copy.deepcopy(op_results[0])
-            op_results = [op_res_bar]
-            t += dt
-            dt_l = dt
-
-        # Create results for last point, write to disk
-        Results.save(
-                operator, x, op_results, [t, t], p, i_res+len(timesteps))

openmc/deplete/integrators.py

@@ -0,0 +1,836 @@
+import copy
+from itertools import repeat
+
+from .abc import Integrator, SIIntegrator, OperatorResult
+from .cram import timed_deplete
+from ._matrix_funcs import (
+    cf4_f1, cf4_f2, cf4_f3, cf4_f4, celi_f1, celi_f2,
+    leqi_f1, leqi_f2, leqi_f3, leqi_f4, rk4_f1, rk4_f4
+)
+
+__all__ = [
+    "PredictorIntegrator", "CECMIntegrator", "CF4Integrator",
+    "CELIIntegrator", "EPCRK4Integrator", "LEQIIntegrator",
+    "SICELIIntegrator", "SILEQIIntegrator"]
+
+
+class PredictorIntegrator(Integrator):
+    r"""Deplete using a first-order predictor algorithm.
+
+    Implements the first-order predictor algorithm. This algorithm is
+    mathematically defined as:
+
+    .. math::
+        \begin{aligned}
+        y' &= A(y, t) y(t) \\
+        A_p &= A(y_n, t_n) \\
+        y_{n+1} &= \text{expm}(A_p h) y_n
+        \end{aligned}
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    """
+    _num_stages = 1
+
+    def __call__(self, conc, rates, dt, power, _i=None):
+        """Perform the integration across one time step
+
+        Parameters
+        ----------
+        conc : numpy.ndarray
+            Initial concentrations for all nuclides in [atom]
+        rates : openmc.deplete.ReactionRates
+            Reaction rates from operator
+        dt : float
+            Time in [s] for the entire depletion interval
+        power : float
+            Power of the system in [W]
+        _i : int or None
+            Iteration index. Not used
+
+        Returns
+        -------
+        proc_time : float
+            Time spent in CRAM routines for all materials in [s]
+        conc_list : 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, conc_end = timed_deplete(self.chain, conc, rates, dt)
+        return proc_time, [conc_end], []
+
+
+class CECMIntegrator(Integrator):
+    r"""Deplete using the CE/CM algorithm.
+
+    Implements the second order `CE/CM predictor-corrector algorithm
+    <https://doi.org/10.13182/NSE14-92>`_.
+
+    "CE/CM" stands for constant extrapolation on predictor and constant
+    midpoint on corrector. This algorithm is mathematically defined as:
+
+    .. math::
+        \begin{aligned}
+        y' &= A(y, t) y(t) \\
+        A_p &= A(y_n, t_n) \\
+        y_m &= \text{expm}(A_p h/2) y_n \\
+        A_c &= A(y_m, t_n + h/2) \\
+        y_{n+1} &= \text{expm}(A_c h) y_n
+        \end{aligned}
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    """
+    _num_stages = 2
+
+    def __call__(self, conc, rates, dt, power, _i=None):
+        """Integrate using CE/CM
+
+        Parameters
+        ----------
+        conc : numpy.ndarray
+            Initial concentrations for all nuclides in [atom]
+        rates : openmc.deplete.ReactionRates
+            Reaction rates from operator
+        dt : float
+            Time in [s] for the entire depletion interval
+        power : float
+            Power of the system [W]
+        _i : int, optional
+            Current iteration count. Not used
+
+        Returns
+        -------
+        proc_time : float
+            Time spent in CRAM routines for all materials in [s]
+        conc_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 transport simulations
+        """
+        # deplete across first half of inteval
+        time0, x_middle = timed_deplete(self.chain, conc, rates, dt / 2)
+        res_middle = self.operator(x_middle, power)
+
+        # deplete across entire interval with BOS concentrations,
+        # MOS reaction rates
+        time1, x_end = timed_deplete(self.chain, conc, res_middle.rates, dt)
+
+        return time0 + time1, [x_middle, x_end], [res_middle]
+
+
+class CF4Integrator(Integrator):
+    r"""Deplete using the CF4 algorithm.
+
+    Implements the fourth order `commutator-free Lie algorithm
+    <https://doi.org/10.1016/S0167-739X(02)00161-9>`_.
+    This algorithm is mathematically defined as:
+
+    .. math::
+        \begin{aligned}
+        F_1 &= h A(y_0) \\
+        y_1 &= \text{expm}(1/2 F_1) y_0 \\
+        F_2 &= h A(y_1) \\
+        y_2 &= \text{expm}(1/2 F_2) y_0 \\
+        F_3 &= h A(y_2) \\
+        y_3 &= \text{expm}(-1/2 F_1 + F_3) y_1 \\
+        F_4 &= h A(y_3) \\
+        y_4 &= \text{expm}( 1/4  F_1 + 1/6 F_2 + 1/6 F_3 - 1/12 F_4)
+               \text{expm}(-1/12 F_1 + 1/6 F_2 + 1/6 F_3 + 1/4  F_4) y_0
+        \end{aligned}
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    """
+    _num_stages = 4
+
+    def __call__(self, bos_conc, bos_rates, dt, power, _i=None):
+        """Perform the integration across one time step
+
+        Parameters
+        ----------
+        bos_conc : numpy.ndarray
+            Initial concentrations for all nuclides in [atom]
+        bos_rates : openmc.deplete.ReactionRates
+            Reaction rates from operator
+        dt : float
+            Time in [s] for the entire depletion interval
+        power : float
+            Power of the system in [W]
+        _i : int, optional
+            Current depletion step index. Not used
+
+        Returns
+        -------
+        proc_time : float
+            Time spent in CRAM routines for all materials in [s]
+        conc_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
+        """
+        # Step 1: deplete with matrix 1/2*A(y0)
+        time1, conc_eos1 = timed_deplete(
+            self.chain, bos_conc, bos_rates, dt, matrix_func=cf4_f1)
+        res1 = self.operator(conc_eos1, power)
+
+        # Step 2: deplete with matrix 1/2*A(y1)
+        time2, conc_eos2 = timed_deplete(
+            self.chain, bos_conc, res1.rates, dt, matrix_func=cf4_f1)
+        res2 = self.operator(conc_eos2, power)
+
+        # Step 3: deplete with matrix -1/2*A(y0)+A(y2)
+        list_rates = list(zip(bos_rates, res2.rates))
+        time3, conc_eos3 = timed_deplete(
+            self.chain, conc_eos1, list_rates, dt, matrix_func=cf4_f2)
+        res3 = self.operator(conc_eos3, power)
+
+        # Step 4: deplete with two matrix exponentials
+        list_rates = list(zip(bos_rates, res1.rates, res2.rates, res3.rates))
+        time4, conc_inter = timed_deplete(
+            self.chain, bos_conc, list_rates, dt, matrix_func=cf4_f3)
+        time5, conc_eos5 = timed_deplete(
+            self.chain, conc_inter, list_rates, dt, matrix_func=cf4_f4)
+
+        return (time1 + time2 + time3 + time4 + time5,
+                [conc_eos1, conc_eos2, conc_eos3, conc_eos5],
+                [res1, res2, res3])
+
+
+class CELIIntegrator(Integrator):
+    r"""Deplete using the CE/LI CFQ4 algorithm.
+
+    Implements the CE/LI Predictor-Corrector algorithm using the `fourth order
+    commutator-free integrator <https://doi.org/10.1137/05063042>`_.
+
+    "CE/LI" stands for constant extrapolation on predictor and linear
+    interpolation on corrector. This algorithm is mathematically defined as:
+
+    .. math::
+        \begin{aligned}
+        y' &= A(y, t) y(t) \\
+        A_0 &= A(y_n, t_n) \\
+        y_p &= \text{expm}(h A_0) y_n \\
+        A_1 &= A(y_p, t_n + h) \\
+        y_{n+1} &= \text{expm}(\frac{h}{12} A_0 + \frac{5h}{12} A1)
+                   \text{expm}(\frac{5h}{12} A_0 + \frac{h}{12} A1) y_n
+        \end{aligned}
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    """
+    _num_stages = 2
+
+    def __call__(self, bos_conc, rates, dt, power, _i=None):
+        """Perform the integration across one time step
+
+        Parameters
+        ----------
+        bos_conc : numpy.ndarray
+            Initial concentrations for all nuclides in [atom]
+        rates : openmc.deplete.ReactionRates
+            Reaction rates from operator
+        dt : float
+            Time in [s] for the entire depletion interval
+        power : float
+            Power of the system in [W]
+        _i : int, optional
+            Current iteration count. Not used
+
+        Returns
+        -------
+        proc_time : float
+            Time spent in CRAM routines for all materials in [s]
+        conc_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
+            simulation
+        """
+        # deplete to end using BOS rates
+        proc_time, conc_ce = timed_deplete(self.chain, bos_conc, rates, dt)
+        res_ce = self.operator(conc_ce, power)
+
+        # deplete using two matrix exponentials
+        list_rates = list(zip(rates, res_ce.rates))
+
+        time_le1, conc_inter = timed_deplete(
+            self.chain, bos_conc, list_rates, dt, matrix_func=celi_f1)
+
+        time_le2, conc_end = timed_deplete(
+            self.chain, conc_inter, list_rates, dt, matrix_func=celi_f2)
+
+        return proc_time + time_le1 + time_le1, [conc_ce, conc_end], [res_ce]
+
+
+class EPCRK4Integrator(Integrator):
+    r"""Deplete using the EPC-RK4 algorithm.
+
+    Implements an extended predictor-corrector algorithm with traditional
+    Runge-Kutta 4 method. This algorithm is mathematically defined as:
+
+    .. math::
+        \begin{aligned}
+        F_1 &= h A(y_0) \\
+        y_1 &= \text{expm}(1/2 F_1) y_0 \\
+        F_2 &= h A(y_1) \\
+        y_2 &= \text{expm}(1/2 F_2) y_0 \\
+        F_3 &= h A(y_2) \\
+        y_3 &= \text{expm}(F_3) y_0 \\
+        F_4 &= h A(y_3) \\
+        y_4 &= \text{expm}(1/6 F_1 + 1/3 F_2 + 1/3 F_3 + 1/6 F_4) y_0
+        \end{aligned}
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    """
+    _num_stages = 4
+
+    def __call__(self, conc, rates, dt, power, _i=None):
+        """Perform the integration across one time step
+
+        Parameters
+        ----------
+        conc : numpy.ndarray
+            Initial concentrations for all nuclides in [atom]
+        rates : openmc.deplete.ReactionRates
+            Reaction rates from operator
+        dt : float
+            Time in [s] for the entire depletion interval
+        power : float
+            Power of the system in [W]
+        _i : int, optional
+            Current depletion step index, unused.
+
+        Returns
+        -------
+        proc_time : float
+            Time spent in CRAM routines for all materials in [s]
+        conc_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
+        """
+
+        # Step 1: deplete with matrix A(y0) / 2
+        time1, conc1 = timed_deplete(
+            self.chain, conc, rates, dt, matrix_func=rk4_f1)
+        res1 = self.operator(conc1, power)
+
+        # Step 2: deplete with matrix A(y1) / 2
+        time2, conc2 = timed_deplete(
+            self.chain, conc, res1.rates, dt, matrix_func=rk4_f1)
+        res2 = self.operator(conc2, power)
+
+        # Step 3: deplete with matrix A(y2)
+        time3, conc3 = timed_deplete(
+            self.chain, conc, res2.rates, dt)
+        res3 = self.operator(conc3, power)
+
+        # Step 4: deplete with matrix built from weighted rates
+        list_rates = list(zip(rates, res1.rates, res2.rates, res3.rates))
+        time4, conc4 = timed_deplete(
+            self.chain, conc, list_rates, dt, matrix_func=rk4_f4)
+
+        return (time1 + time2 + time3 + time4, [conc1, conc2, conc3, conc4],
+                [res1, res2, res3])
+
+
+class LEQIIntegrator(Integrator):
+    r"""Deplete using the LE/QI CFQ4 algorithm.
+
+    Implements the LE/QI Predictor-Corrector algorithm using the `fourth order
+    commutator-free integrator <https://doi.org/10.1137/05063042>`_.
+
+    "LE/QI" stands for linear extrapolation on predictor and quadratic
+    interpolation on corrector. This algorithm is mathematically defined as:
+
+    .. math::
+        \begin{aligned}
+        y' &= A(y, t) y(t) \\
+        A_{last} &= A(y_{n-1}, t_n - h_1) \\
+        A_0 &= A(y_n, t_n) \\
+        F_1 &= \frac{-h_2^2}{12h_1} A_{last} + \frac{h_2(6h_1+h_2)}{12h_1} A_0 \\
+        F_2 &= \frac{-5h_2^2}{12h_1} A_{last} + \frac{h_2(6h_1+5h_2)}{12h_1} A_0 \\
+        y_p &= \text{expm}(F_2) \text{expm}(F_1) y_n \\
+        A_1 &= A(y_p, t_n + h_2) \\
+        F_3 &= \frac{-h_2^3}{12 h_1 (h_1 + h_2)} A_{last} +
+              \frac{h_2 (5 h_1^2 + 6 h_2 h_1 + h_2^2)}{12 h_1 (h_1 + h_2)} A_0 +
+              \frac{h_2 h_1)}{12 (h_1 + h_2)} A_1 \\
+        F_4 &= \frac{-h_2^3}{12 h_1 (h_1 + h_2)} A_{last} +
+              \frac{h_2 (h_1^2 + 2 h_2 h_1 + h_2^2)}{12 h_1 (h_1 + h_2)} A_0 +
+              \frac{h_2 (5 h_1^2 + 4 h_2 h_1)}{12 h_1 (h_1 + h_2)} A_1 \\
+        y_{n+1} &= \text{expm}(F_4) \text{expm}(F_3) y_n
+        \end{aligned}
+
+    It is initialized using the CE/LI algorithm.
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    """
+    _num_stages = 2
+
+    def __call__(self, bos_conc, bos_rates, dt, power, i):
+        """Perform the integration across one time step
+
+        Parameters
+        ----------
+        conc : numpy.ndarray
+            Initial concentrations for all nuclides in [atom]
+        rates : openmc.deplete.ReactionRates
+            Reaction rates from operator
+        dt : float
+            Time in [s] for the entire depletion interval
+        power : float
+            Power of the system in [W]
+        i : int
+            Current depletion step index
+
+        Returns
+        -------
+        proc_time : float
+            Time spent in CRAM routines for all materials in [s]
+        conc_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
+            simulation
+        """
+        if i == 0:
+            if self._i_res < 1:  # need at least previous transport solution
+                self._prev_rates = bos_rates
+                return CELIIntegrator.__call__(
+                    self, bos_conc, bos_rates, dt, power, i)
+            prev_res = self.operator.prev_res[-2]
+            prev_dt = self.timesteps[i] - prev_res.time[0]
+            self._prev_rates = prev_res.rates[0]
+        else:
+            prev_dt = self.timesteps[i - 1]
+
+        # Remaining LE/QI
+        bos_res = self.operator(bos_conc, power)
+
+        le_inputs = list(zip(
+            self._prev_rates, bos_res.rates, repeat(prev_dt), repeat(dt)))
+
+        time1, conc_inter = timed_deplete(
+            self.chain, bos_conc, le_inputs, dt, matrix_func=leqi_f1)
+        time2, conc_eos0 = timed_deplete(
+            self.chain, conc_inter, le_inputs, dt, matrix_func=leqi_f2)
+
+        res_inter = self.operator(conc_eos0, power)
+
+        qi_inputs = list(zip(
+            self._prev_rates, bos_res.rates, res_inter.rates,
+            repeat(prev_dt), repeat(dt)))
+
+        time3, conc_inter = timed_deplete(
+            self.chain, bos_conc, qi_inputs, dt, matrix_func=leqi_f3)
+        time4, conc_eos1 = timed_deplete(
+            self.chain, conc_inter, qi_inputs, dt, matrix_func=leqi_f4)
+
+        # store updated rates
+        self._prev_rates = copy.deepcopy(bos_res.rates)
+
+        return (
+            time1 + time2 + time3 + time4, [conc_eos0, conc_eos1],
+            [bos_res, res_inter])
+
+
+class SICELIIntegrator(SIIntegrator):
+    r"""Deplete using the SI-CE/LI CFQ4 algorithm.
+
+    Implements the stochastic implicit CE/LI predictor-corrector algorithm
+    using the `fourth order commutator-free integrator
+    <https://doi.org/10.1137/05063042>`_.
+
+    Detailed algorithm can be found in section 3.2 in `Colin Josey's thesis
+    <http://hdl.handle.net/1721.1/113721>`_.
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        The operator object to simulate on.
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+    n_steps : int, optional
+        Number of stochastic iterations per depletion interval.
+        Must be greater than zero. Default : 10
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    n_steps : int
+        Number of stochastic iterations per depletion interval
+    """
+    _num_stages = 2
+
+    def __call__(self, bos_conc, bos_rates, dt, power, _i=None):
+        """Perform the integration across one time step
+
+        Parameters
+        ----------
+        bos_conc : numpy.ndarray
+            Initial bos_concentrations for all nuclides in [atom]
+        bos_rates : openmc.deplete.ReactionRates
+            Reaction rates from operator
+        dt : float
+            Time in [s] for the entire depletion interval
+        power : float
+            Power of the system in [W]
+        _i : int, optional
+            Current depletion step index. Not used
+
+        Returns
+        -------
+        proc_time : float
+            Time spent in CRAM routines for all materials in [s]
+        bos_conc_list : list of numpy.ndarray
+            Concentrations at each of the intermediate points with
+            the final bos_concentration as the last element
+        op_results : list of openmc.deplete.OperatorResult
+            Eigenvalue and reaction rates from intermediate transport
+            simulations
+        """
+        proc_time, eos_conc = timed_deplete(
+            self.chain, bos_conc, bos_rates, dt)
+        inter_conc = copy.deepcopy(eos_conc)
+
+        # Begin iteration
+        for j in range(self.n_steps + 1):
+            inter_res = self.operator(inter_conc, power)
+
+            if j <= 1:
+                res_bar = copy.deepcopy(inter_res)
+            else:
+                rates = 1/j * inter_res.rates + (1 - 1 / j) * res_bar.rates
+                k = 1/j * inter_res.k + (1 - 1 / j) * res_bar.k
+                res_bar = OperatorResult(k, rates)
+
+            list_rates = list(zip(bos_rates, res_bar.rates))
+            time1, inter_conc = timed_deplete(
+                self.chain, bos_conc, list_rates, dt, matrix_func=celi_f1)
+            time2, inter_conc = timed_deplete(
+                self.chain, inter_conc, list_rates, dt, matrix_func=celi_f2)
+            proc_time += time1 + time2
+
+        # end iteration
+        return proc_time, [eos_conc, inter_conc], [res_bar]
+
+
+class SILEQIIntegrator(SIIntegrator):
+    r"""Deplete using the SI-LE/QI CFQ4 algorithm.
+
+    Implements the Stochastic Implicit LE/QI Predictor-Corrector algorithm
+    using the `fourth order commutator-free integrator
+    <https://doi.org/10.1137/05063042>`_.
+
+    Detailed algorithm can be found in Section 3.2 in `Colin Josey's thesis
+    <http://hdl.handle.net/1721.1/113721>`_.
+
+    Parameters
+    ----------
+    operator : openmc.deplete.TransportOperator
+        The operator object to simulate on.
+    timesteps : iterable of float
+        Array of timesteps in units of [s]. Note that values are not
+        cumulative.
+    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`` or ``power_density`` 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 speficied.
+    n_steps : int, optional
+        Number of stochastic iterations per depletion interval.
+        Must be greater than zero. Default : 10
+
+    Attributes
+    ----------
+    operator : openmc.deplete.TransportOperator
+        Operator to perform transport simulations
+    chain : openmc.deplete.Chain
+        Depletion chain
+    timesteps : iterable of float
+        Size of each depletion interval in [s]
+    power : iterable of float
+        Power of the reactor in [W] for each interval in :attr:`timesteps`
+    n_steps : int
+        Number of stochastic iterations per depletion interval
+    """
+    _num_stages = 2
+
+    def __call__(self, bos_conc, bos_rates, dt, power, i):
+        """Perform the integration across one time step
+
+        Parameters
+        ----------
+        bos_conc : list of numpy.ndarray
+            Initial concentrations for all nuclides in [atom] for
+            all depletable materials
+        bos_rates : list of openmc.deplete.ReactionRates
+            Reaction rates from operator for all depletable materials
+        dt : float
+            Time in [s] for the entire depletion interval
+        power : float
+            Power of the system in [W]
+        i : int
+            Current depletion step index
+
+        Returns
+        -------
+        proc_time : float
+            Time spent in CRAM routines for all materials in [s]
+        conc_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
+            simulation
+        """
+        if i == 0:
+            if self._i_res < 1:
+                self._prev_rates = bos_rates
+                # Perform CELI for initial steps
+                return SICELIIntegrator.__call__(
+                    self, bos_conc, bos_rates, dt, power, i)
+            prev_res = self.operator.prev_res[-2]
+            prev_dt = self.timesteps[i] - prev_res.time[0]
+            self._prev_rates = prev_res.rates[0]
+        else:
+            prev_dt = self.timesteps[i - 1]
+
+        # Perform remaining LE/QI
+        inputs = list(zip(self._prev_rates, bos_rates,
+                          repeat(prev_dt), repeat(dt)))
+        proc_time, inter_conc = timed_deplete(
+            self.chain, bos_conc, inputs, dt, matrix_func=leqi_f1)
+        time1, eos_conc = timed_deplete(
+            self.chain, inter_conc, inputs, dt, matrix_func=leqi_f2)
+
+        proc_time += time1
+        inter_conc = copy.deepcopy(eos_conc)
+
+        for j in range(self.n_steps + 1):
+            inter_res = self.operator(inter_conc, power)
+
+            if j <= 1:
+                res_bar = copy.deepcopy(inter_res)
+            else:
+                rates = 1 / j * inter_res.rates + (1 - 1 / j) * res_bar.rates
+                k = 1 / j * inter_res.k + (1 - 1 / j) * res_bar.k
+                res_bar = OperatorResult(k, rates)
+
+            inputs = list(zip(self._prev_rates, bos_rates, res_bar.rates,
+                              repeat(prev_dt), repeat(dt)))
+            time1, inter_conc = timed_deplete(
+                self.chain, bos_conc, inputs, dt, matrix_func=leqi_f3)
+            time2, inter_conc = timed_deplete(
+                self.chain, inter_conc, inputs, dt, matrix_func=leqi_f4)
+            proc_time += time1 + time2
+
+        return proc_time, [eos_conc, inter_conc], [res_bar]

openmc/deplete/nuclide.py

@@ -3,12 +3,20 @@
 Contains the per-nuclide components of a depletion chain.
 """
 
-from collections import namedtuple
+import bisect
+from collections.abc import Mapping
+from collections import namedtuple, defaultdict
+from warnings import warn
+from numbers import Real
 try:
     import lxml.etree as ET
 except ImportError:
     import xml.etree.ElementTree as ET
 
+from numpy import empty
+
+from openmc.checkvalue import check_type
+
 
 DecayTuple = namedtuple('DecayTuple', 'type target branching_ratio')
 DecayTuple.__doc__ = """\
@@ -61,11 +69,16 @@ except AttributeError:
 class Nuclide(object):
     """Decay modes, reactions, and fission yields for a single nuclide.
 
+    Parameters
+    ----------
+    name : str, optional
+        GND name of this nuclide, e.g. ``"He4"``, ``"Am242_m1"``
+
     Attributes
     ----------
-    name : str
+    name : str or None
         Name of nuclide.
-    half_life : float
+    half_life : float or None
         Half life of nuclide in [s].
     decay_energy : float
         Energy deposited from decay in [eV].
@@ -79,17 +92,16 @@ class Nuclide(object):
     reactions : list of openmc.deplete.ReactionTuple
         Reaction information. Each element of the list is a named tuple with
         attribute 'type', 'target', 'Q', and 'branching_ratio'.
-    yield_data : dict of float to list
-        Maps tabulated energy to list of (product, yield) for all
-        neutron-induced fission products.
-    yield_energies : list of float
-        Energies at which fission product yiels exist
-
+    yield_data : FissionYieldDistribution or None
+        Fission product yields at tabulated energies for this nuclide. Can be
+        treated as a nested dictionary ``{energy: {product: yield}}``
+    yield_energies : tuple of float or None
+        Energies at which fission product yields exist
     """
 
-    def __init__(self):
+    def __init__(self, name=None):
         # Information about the nuclide
-        self.name = None
+        self.name = name
         self.half_life = None
         self.decay_energy = 0.0
 
@@ -100,8 +112,7 @@ class Nuclide(object):
         self.reactions = []
 
         # Neutron fission yields, if present
-        self.yield_data = {}
-        self.yield_energies = []
+        self._yield_data = None
 
     @property
     def n_decay_modes(self):
@@ -111,6 +122,29 @@ class Nuclide(object):
     def n_reaction_paths(self):
         return len(self.reactions)
 
+    @property
+    def yield_data(self):
+        if self._yield_data is None:
+            return None
+        return self._yield_data
+
+    @yield_data.setter
+    def yield_data(self, fission_yields):
+        if fission_yields is None:
+            self._yield_data = None
+        else:
+            check_type("fission_yields", fission_yields, Mapping)
+            if isinstance(fission_yields, FissionYieldDistribution):
+                self._yield_data = fission_yields
+            else:
+                self._yield_data = FissionYieldDistribution(fission_yields)
+
+    @property
+    def yield_energies(self):
+        if self._yield_data is None:
+            return None
+        return self.yield_data.energies
+
     @classmethod
     def from_xml(cls, element, fission_q=None):
         """Read nuclide from an XML element.
@@ -165,13 +199,7 @@ class Nuclide(object):
 
         fpy_elem = element.find('neutron_fission_yields')
         if fpy_elem is not None:
-            for yields_elem in fpy_elem.iter('fission_yields'):
-                E = float(yields_elem.get('energy'))
-                products = yields_elem.find('products').text.split()
-                yields = [float(y) for y in
-                          yields_elem.find('data').text.split()]
-                nuc.yield_data[E] = list(zip(products, yields))
-            nuc.yield_energies = list(sorted(nuc.yield_data.keys()))
+            nuc.yield_data = FissionYieldDistribution.from_xml_element(fpy_elem)
 
         return nuc
 
@@ -211,14 +239,328 @@ class Nuclide(object):
             fpy_elem = ET.SubElement(elem, 'neutron_fission_yields')
             energy_elem = ET.SubElement(fpy_elem, 'energies')
             energy_elem.text = ' '.join(str(E) for E in self.yield_energies)
-
-            for E in self.yield_energies:
-                yields_elem = ET.SubElement(fpy_elem, 'fission_yields')
-                yields_elem.set('energy', str(E))
-
-                products_elem = ET.SubElement(yields_elem, 'products')
-                products_elem.text = ' '.join(x[0] for x in self.yield_data[E])
-                data_elem = ET.SubElement(yields_elem, 'data')
-                data_elem.text = ' '.join(str(x[1]) for x in self.yield_data[E])
+            self.yield_data.to_xml_element(fpy_elem)
 
         return elem
+
+    def validate(self, strict=True, quiet=False, tolerance=1e-4):
+        """Search for possible inconsistencies
+
+        The following checks are performed:
+
+            1) for all non-fission reactions and decay modes,
+               does the sum of branching ratios equal about one?
+            2) for fission reactions, does the sum of fission yield
+               fractions equal about two?
+
+        Parameters
+        ----------
+        strict : bool, optional
+            Raise exceptions at the first inconsistency if true.
+            Otherwise mark a warning
+        quiet : bool, optional
+            Flag to suppress warnings and return immediately at
+            the first inconsistency. Used only if
+            ``strict`` does not evaluate to ``True``.
+        tolerance : float, optional
+            Absolute tolerance for comparisons. Used to compare computed
+            value ``x`` to intended value ``y`` as::
+
+                valid = (y - tolerance <= x <= y + tolerance)
+
+        Returns
+        -------
+        valid : bool
+            True if no inconsistencies were found
+
+        Raises
+        ------
+        ValueError
+            If ``strict`` evaluates to ``True`` and an inconistency was
+            found
+
+        See Also
+        --------
+        openmc.deplete.Chain.validate
+        """
+
+        msg_func = ("Nuclide {name} has {prop} that sum to {actual} "
+                    "instead of {expected} +/- {tol:7.4e}").format
+        valid = True
+
+        # check decay modes
+        if self.decay_modes:
+            sum_br = sum(m.branching_ratio for m in self.decay_modes)
+            stat = 1.0 - tolerance <= sum_br <= 1.0 + tolerance
+            if not stat:
+                msg = msg_func(
+                    name=self.name, actual=sum_br, expected=1.0, tol=tolerance,
+                    prop="decay mode branch ratios")
+                if strict:
+                    raise ValueError(msg)
+                elif quiet:
+                    return False
+                warn(msg)
+                valid = False
+
+        if self.reactions:
+            type_map = defaultdict(set)
+            for reaction in self.reactions:
+                type_map[reaction.type].add(reaction)
+            for rxn_type, reactions in type_map.items():
+                sum_rxn = sum(rx.branching_ratio for rx in reactions)
+                stat = 1.0 - tolerance <= sum_rxn <= 1.0 + tolerance
+                if stat:
+                    continue
+                msg = msg_func(
+                    name=self.name, actual=sum_br, expected=1.0, tol=tolerance,
+                    prop="{} reaction branch ratios".format(rxn_type))
+                if strict:
+                    raise ValueError(msg)
+                elif quiet:
+                    return False
+                warn(msg)
+                valid = False
+
+        if self.yield_data:
+            for energy, fission_yield in self.yield_data.items():
+                sum_yield = fission_yield.yields.sum()
+                stat = 2.0 - tolerance <= sum_yield <= 2.0 + tolerance
+                if stat:
+                    continue
+                msg = msg_func(
+                    name=self.name, actual=sum_yield,
+                    expected=2.0, tol=tolerance,
+                    prop="fission yields (E = {:7.4e} eV)".format(energy))
+                if strict:
+                    raise ValueError(msg)
+                elif quiet:
+                    return False
+                warn(msg)
+                valid = False
+
+        return valid
+
+
+class FissionYieldDistribution(Mapping):
+    """Energy-dependent fission product yields for a single nuclide
+
+    Can be used as a dictionary mapping energies and products to fission
+    yields::
+
+        >>> fydist = FissionYieldDistribution{
+        ...     {0.0253: {"Xe135": 0.021}})
+        >>> fydist[0.0253]["Xe135"]
+        0.021
+
+    Parameters
+    ----------
+    fission_yields : dict
+        Dictionary of energies and fission product yields for that energy.
+        Expected to be of the form ``{float: {str: float}}``. The first
+        float is the energy, typically in eV, that represents this
+        distribution. The underlying dictionary maps fission products
+        to their respective yields.
+
+    Attributes
+    ----------
+    energies : tuple
+        Energies for which fission yields exist. Sorted by
+        increasing energy
+    products : tuple
+        Fission products produced at all energies. Sorted by name.
+    yield_matrix : numpy.ndarray
+        Array ``(n_energy, n_products)`` where
+        ``yield_matrix[g, j]`` is the fission yield of product
+        ``j`` for energy group ``g``.
+
+    See Also
+    --------
+    * :meth:`from_xml_element` - Construction methods
+    * :class:`FissionYield` - Class used for storing yields at a given energy
+    """
+
+    def __init__(self, fission_yields):
+        # mapping {energy: {product: value}}
+        energies = sorted(fission_yields)
+
+        # Get a consistent set of products to produce a matrix of yields
+        shared_prod = set.union(*(set(x) for x in fission_yields.values()))
+        ordered_prod = sorted(shared_prod)
+
+        yield_matrix = empty((len(energies), len(shared_prod)))
+
+        for g_index, energy in enumerate(energies):
+            prod_map = fission_yields[energy]
+            for prod_ix, product in enumerate(ordered_prod):
+                yield_val = prod_map.get(product)
+                yield_matrix[g_index, prod_ix] = (
+                    0.0 if yield_val is None else yield_val)
+        self.energies = tuple(energies)
+        self.products = tuple(ordered_prod)
+        self.yield_matrix = yield_matrix
+
+    def __len__(self):
+        return len(self.energies)
+
+    def __getitem__(self, energy):
+        if energy not in self.energies:
+            raise KeyError(energy)
+        return FissionYield(
+            self.products, self.yield_matrix[self.energies.index(energy)])
+
+    def __iter__(self):
+        return iter(self.energies)
+
+    def __repr__(self):
+        return "<{} with {} products at {} energies>".format(
+            self.__class__.__name__, self.yield_matrix.shape[1],
+            len(self.energies))
+
+    @classmethod
+    def from_xml_element(cls, element):
+        """Construct a distribution from a depletion chain xml file
+
+        Parameters
+        ----------
+        element : xml.etree.ElementTree.Element
+            XML element to pull fission yield data from
+
+        Returns
+        -------
+        FissionYieldDistribution
+        """
+        all_yields = {}
+        for elem_index, yield_elem in enumerate(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())
+            # Get a map of products to their corresponding yield
+            all_yields[energy] = dict(zip(products, yields))
+
+        return cls(all_yields)
+
+    def to_xml_element(self, root):
+        """Write fission yield data to an xml element
+
+        Parameters
+        ----------
+        root : xml.etree.ElementTree.Element
+            Element to write distribution data to
+        """
+        for energy, yield_obj in self.items():
+            yield_element = ET.SubElement(root, "fission_yields")
+            yield_element.set("energy", str(energy))
+            product_elem = ET.SubElement(yield_element, "products")
+            product_elem.text = " ".join(map(str, yield_obj.products))
+            data_elem = ET.SubElement(yield_element, "data")
+            data_elem.text = " ".join(map(str, yield_obj.yields))
+
+
+class FissionYield(Mapping):
+    """Mapping for fission yields of a parent at a specific energy
+
+    Separated to support nested dictionary-like behavior for
+    :class:`FissionYieldDistribution`, and allowing math operations
+    on a single vector of yields. Can in turn be used like a
+    dictionary to fetch fission yields.
+    Supports multiplication of a scalar to scale the fission
+    yields and addition of another set of yields.
+
+    Does not support resizing / inserting new products that do
+    not exist.
+
+    Parameters
+    ----------
+    products : tuple of str
+        Products for this specific distribution
+    yields : numpy.ndarray
+        Fission product yields for each product in ``products``
+
+    Attributes
+    ----------
+    products : tuple of str
+        Products for this specific distribution
+    yields : numpy.ndarray
+        Fission product yields for each product in ``products``
+
+    Examples
+    --------
+    >>> import numpy
+    >>> fy_vector = FissionYield(
+    ...     ("Xe135", "I129", "Sm149"),
+    ...     numpy.array((0.002, 0.001, 0.0003)))
+    >>> fy_vector["Xe135"]
+    0.002
+    >>> new = fy_vector.copy()
+    >>> fy_vector *= 2
+    >>> fy_vector["Xe135"]
+    0.004
+    >>> new["Xe135"]
+    0.002
+    >>> (new + fy_vector)["Sm149"]
+    0.0009
+    >>> dict(new)
+    {"Xe135": 0.002, "I129": 0.001, "Sm149": 0.0003}
+    """
+
+    def __init__(self, products, yields):
+        self.products = products
+        self.yields = yields
+
+    def __contains__(self, product):
+        ix = bisect.bisect_left(self.products, product)
+        return ix != len(self.products) and self.products[ix] == product
+
+    def __getitem__(self, product):
+        ix = bisect.bisect_left(self.products, product)
+        if ix == len(self.products) or self.products[ix] != product:
+            raise KeyError(product)
+        return self.yields[ix]
+
+    def __len__(self):
+        return len(self.products)
+
+    def __iter__(self):
+        return iter(self.products)
+
+    def items(self):
+        """Return pairs of product, yield"""
+        return zip(self.products, self.yields)
+
+    def __add__(self, other):
+        if not isinstance(other, FissionYield):
+            return NotImplemented
+        new = FissionYield(self.products, self.yields.copy())
+        new += other
+        return new
+
+    def __iadd__(self, other):
+        """Increment value from other fission yield"""
+        if not isinstance(other, FissionYield):
+            return NotImplemented
+        self.yields += other.yields
+        return self
+
+    def __radd__(self, other):
+        return self + other
+
+    def __imul__(self, scalar):
+        if not isinstance(scalar, Real):
+            return NotImplemented
+        self.yields *= scalar
+        return self
+
+    def __mul__(self, scalar):
+        if not isinstance(scalar, Real):
+            return NotImplemented
+        new = FissionYield(self.products, self.yields.copy())
+        new *= scalar
+        return new
+
+    def __rmul__(self, scalar):
+        return self * scalar
+
+    def __repr__(self):
+        return "<{} containing {} products and yields>".format(
+            self.__class__.__name__, len(self))

openmc/deplete/operator.py

@@ -16,6 +16,7 @@ import xml.etree.ElementTree as ET
 
 import h5py
 import numpy as np
+from uncertainties import ufloat
 
 import openmc
 import openmc.capi
@@ -23,7 +24,10 @@ from . import comm
 from .abc import TransportOperator, OperatorResult
 from .atom_number import AtomNumber
 from .reaction_rates import ReactionRates
-from .helpers import DirectReactionRateHelper, ChainFissionHelper
+from .results_list import ResultsList
+from .helpers import (
+    DirectReactionRateHelper, ChainFissionHelper, ConstantFissionYieldHelper,
+    FissionYieldCutoffHelper, AveragedFissionYieldHelper)
 
 
 def _distribute(items):
@@ -55,7 +59,7 @@ class Operator(TransportOperator):
     Instances of this class can be used to perform depletion using OpenMC as the
     transport operator. Normally, a user needn't call methods of this class
     directly. Instead, an instance of this class is passed to an integrator
-    function, such as :func:`openmc.deplete.integrator.cecm`.
+    class, such as :class:`openmc.deplete.CECMIntegrator`.
 
     Parameters
     ----------
@@ -72,7 +76,8 @@ class Operator(TransportOperator):
         specified, the depletion calculation will start from the latest state
         in the previous results.
     diff_burnable_mats : bool, optional
-        Whether to differentiate burnable materials with multiple instances
+        Whether to differentiate burnable materials with multiple instances.
+        Default: False.
     fission_q : dict, optional
         Dictionary of nuclides and their fission Q values [eV]. If not given,
         values will be pulled from the ``chain_file``.
@@ -81,6 +86,21 @@ class Operator(TransportOperator):
         in initial condition to ensure they exist in the decay chain.
         Only done for nuclides with reaction rates.
         Defaults to 1.0e3.
+    fission_yield_mode : {"constant", "cutoff", "average"}
+        Key indicating what fission product yield scheme to use. The
+        key determines what fission energy helper is used:
+
+        * "constant": :class:`~openmc.deplete.helpers.ConstantFissionYieldHelper`
+        * "cutoff": :class:`~openmc.deplete.helpers.FissionYieldCutoffHelper`
+        * "average": :class:`~openmc.deplete.helpers.AveragedFissionYieldHelper`
+
+        The documentation on these classes describe their methodology
+        and differences. Default: ``"constant"``
+    fission_yield_opts : dict of str to option, optional
+        Optional arguments to pass to the helper determined by
+        ``fission_yield_mode``. Will be passed directly on to the
+        helper. Passing a value of None will use the defaults for
+        the associated helper.
 
     Attributes
     ----------
@@ -111,29 +131,33 @@ class Operator(TransportOperator):
         Initial heavy metal inventory
     local_mats : list of str
         All burnable material IDs being managed by a single process
-    prev_res : ResultsList
-        Results from a previous depletion calculation
+    prev_res : ResultsList or None
+        Results from a previous depletion calculation. ``None`` if no
+        results are to be used.
     diff_burnable_mats : bool
         Whether to differentiate burnable materials with multiple instances
     """
+    _fission_helpers = {
+        "average": AveragedFissionYieldHelper,
+        "constant": ConstantFissionYieldHelper,
+        "cutoff": FissionYieldCutoffHelper,
+    }
+
     def __init__(self, geometry, settings, chain_file=None, prev_results=None,
                  diff_burnable_mats=False, fission_q=None,
-                 dilute_initial=1.0e3):
-        super().__init__(chain_file, fission_q, dilute_initial)
+                 dilute_initial=1.0e3, fission_yield_mode="constant",
+                 fission_yield_opts=None):
+        if fission_yield_mode not in self._fission_helpers:
+            raise KeyError(
+                "fission_yield_mode must be one of {}, not {}".format(
+                    ", ".join(self._fission_helpers), fission_yield_mode))
+        super().__init__(chain_file, fission_q, dilute_initial, prev_results)
         self.round_number = False
+        self.prev_res = None
         self.settings = settings
         self.geometry = geometry
         self.diff_burnable_mats = diff_burnable_mats
 
-        if prev_results is not None:
-            # Reload volumes into geometry
-            prev_results[-1].transfer_volumes(geometry)
-
-            # Store previous results in operator
-            self.prev_res = prev_results
-        else:
-            self.prev_res = None
-
         # Differentiate burnable materials with multiple instances
         if self.diff_burnable_mats:
             self._differentiate_burnable_mats()
@@ -147,6 +171,21 @@ class Operator(TransportOperator):
         self._mat_index_map = {
             lm: self.burnable_mats.index(lm) for lm in self.local_mats}
 
+        if self.prev_res is not None:
+            # Reload volumes into geometry
+            prev_results[-1].transfer_volumes(geometry)
+
+            # Store previous results in operator
+            # Distribute reaction rates according to those tracked
+            # on this process
+            if comm.size == 1:
+                self.prev_res = prev_results
+            else:
+                self.prev_res = ResultsList()
+                mat_indexes = _distribute(range(len(self.burnable_mats)))
+                for res_obj in prev_results:
+                    new_res = res_obj.distribute(self.local_mats, mat_indexes)
+                    self.prev_res.append(new_res)
 
         # Determine which nuclides have incident neutron data
         self.nuclides_with_data = self._get_nuclides_with_data()
@@ -167,7 +206,14 @@ class Operator(TransportOperator):
             self.reaction_rates.n_nuc, self.reaction_rates.n_react)
         self._energy_helper = ChainFissionHelper()
 
-    def __call__(self, vec, power, print_out=True):
+        # Select and create fission yield helper
+        fission_helper = self._fission_helpers[fission_yield_mode]
+        fission_yield_opts = (
+            {} if fission_yield_opts is None else fission_yield_opts)
+        self._yield_helper = fission_helper.from_operator(
+            self, **fission_yield_opts)
+
+    def __call__(self, vec, power):
         """Runs a simulation.
 
         Parameters
@@ -176,8 +222,6 @@ class Operator(TransportOperator):
             Total atoms to be used in function.
         power : float
             Power of the reactor in [W]
-        print_out : bool, optional
-            Whether or not to print out time.
 
         Returns
         -------
@@ -195,8 +239,10 @@ class Operator(TransportOperator):
 
         # Update material compositions and tally nuclides
         self._update_materials()
-        self._rate_helper.nuclides = self._get_tally_nuclides()
-        self._energy_helper.nuclides = self._rate_helper.nuclides
+        nuclides = self._get_tally_nuclides()
+        self._rate_helper.nuclides = nuclides
+        self._energy_helper.nuclides = nuclides
+        self._yield_helper.update_tally_nuclides(nuclides)
 
         # Run OpenMC
         openmc.capi.reset()
@@ -207,15 +253,21 @@ class Operator(TransportOperator):
         # Extract results
         op_result = self._unpack_tallies_and_normalize(power)
 
-        if comm.rank == 0:
-            time_unpack = time.time()
-
-            if print_out:
-                print("Time to openmc: ", time_openmc - time_start)
-                print("Time to unpack: ", time_unpack - time_openmc)
-
         return copy.deepcopy(op_result)
 
+    @staticmethod
+    def write_bos_data(step):
+        """Write a state-point file with beginning of step data
+
+        Parameters
+        ----------
+        step : int
+            Current depletion step including restarts
+        """
+        openmc.capi.statepoint_write(
+            "openmc_simulation_n{}.h5".format(step),
+            write_source=False)
+
     def _differentiate_burnable_mats(self):
         """Assign distribmats for each burnable material
 
@@ -394,6 +446,10 @@ class Operator(TransportOperator):
         self._rate_helper.generate_tallies(materials, self.chain.reactions)
         self._energy_helper.prepare(
             self.chain.nuclides, self.reaction_rates.index_nuc, materials)
+        # Tell fission yield helper what materials this process is
+        # responsible for
+        self._yield_helper.generate_tallies(
+            materials, tuple(sorted(self._mat_index_map.values())))
 
         # Return number density vector
         return list(self.number.get_mat_slice(np.s_[:]))
@@ -525,7 +581,7 @@ class Operator(TransportOperator):
         rates.fill(0.0)
 
         # Get k and uncertainty
-        k_combined = openmc.capi.keff()
+        k_combined = ufloat(*openmc.capi.keff())
 
         # Extract tally bins
         nuclides = self._rate_helper.nuclides
@@ -539,6 +595,10 @@ class Operator(TransportOperator):
         # Keep track of energy produced from all reactions in eV per source
         # particle
         self._energy_helper.reset()
+        self._yield_helper.unpack()
+
+        # Store fission yield dictionaries
+        fission_yields = []
 
         # Create arrays to store fission Q values, reaction rates, and nuclide
         # numbers, zeroed out in material iteration
@@ -561,6 +621,9 @@ class Operator(TransportOperator):
             tally_rates = self._rate_helper.get_material_rates(
                 mat_index, nuc_ind, react_ind)
 
+            # Compute fission yields for this material
+            fission_yields.append(self._yield_helper.weighted_yields(i))
+
             # Accumulate energy from fission
             self._energy_helper.update(tally_rates[:, fission_ind], mat_index)
 
@@ -574,6 +637,9 @@ class Operator(TransportOperator):
         # Scale reaction rates to obtain units of reactions/sec
         rates *= power / energy
 
+        # Store new fission yields on the chain
+        self.chain.fission_yields = fission_yields
+
         return OperatorResult(k_combined, rates)
 
     def _get_nuclides_with_data(self):

openmc/deplete/results.py

@@ -21,8 +21,8 @@ class Results(object):
 
     Attributes
     ----------
-    k : list of float
-        Eigenvalue for each substep.
+    k : list of (float, float)
+        Eigenvalue and uncertainty for each substep.
     time : list of float
         Time at beginning, end of step, in seconds.
     power : float
@@ -153,6 +153,37 @@ class Results(object):
         # Create storage array
         self.data = np.zeros((stages, self.n_mat, self.n_nuc))
 
+    def distribute(self, local_materials, ranges):
+        """Create a new object containing data for distributed materials
+
+        Parameters
+        ----------
+        local_materials : iterable of str
+            Materials for this process
+        ranges : iterable of int
+            Slice-like object indicating indicies of ``local_materials``
+            in the material dimension of :attr:`data` and each element
+            in :attr:`rates`
+
+        Returns
+        -------
+        Results
+            New results object
+        """
+        new = Results()
+        new.volume = {lm: self.volume[lm] for lm in local_materials}
+        new.mat_to_ind = dict(zip(
+            local_materials, range(len(local_materials))))
+        # Direct transfer
+        direct_attrs = ("time", "k", "power", "nuc_to_ind",
+                        "mat_to_hdf5_ind", "proc_time")
+        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]
+        return new
+
     def export_to_hdf5(self, filename, step):
         """Export results to an HDF5 file
 
@@ -425,16 +456,7 @@ class Results(object):
         # Get indexing terms
         vol_dict, nuc_list, burn_list, full_burn_list = op.get_results_info()
 
-        # For a restart calculation, limit number of stages saved to meet the
-        # format of the hdf5 file
         stages = len(x)
-        offset = 0
-        if op.prev_res is not None and op.prev_res[0].n_stages < stages:
-            offset = stages - op.prev_res[0].n_stages
-            stages = min(stages, op.prev_res[0].n_stages)
-            warn("Number of restart integrator stages saved limited by initial"
-                 " depletion integrator choice to {}"
-                 .format(op.prev_res[0].n_stages))
 
         # Create results
         results = Results()
@@ -444,9 +466,9 @@ class Results(object):
 
         for i in range(stages):
             for mat_i in range(n_mat):
-                results[i, mat_i, :] = x[offset + i][mat_i][:]
+                results[i, mat_i, :] = x[i][mat_i]
 
-        results.k = [r.k for r in op_results]
+        results.k = [(r.k.nominal_value, r.k.std_dev) for r in op_results]
         results.rates = [r.rates for r in op_results]
         results.time = t
         results.power = power

openmc/deplete/results_list.py

@@ -8,22 +8,34 @@ from openmc.checkvalue import check_filetype_version
 class ResultsList(list):
     """A list of openmc.deplete.Results objects
 
-    Parameters
-    ----------
-    filename : str
-        The filename to read from.
-
+    It is recommended to use :meth:`from_hdf5` over
+    direct creation.
     """
-    def __init__(self, filename):
-        super().__init__()
+
+    @classmethod
+    def from_hdf5(cls, filename):
+        """Load in depletion results from a previous file
+
+        Parameters
+        ----------
+        filename : str
+            Path to depletion result file
+
+        Returns
+        -------
+        new : ResultsList
+            New instance of depletion results
+        """
         with h5py.File(str(filename), "r") as fh:
             check_filetype_version(fh, 'depletion results', _VERSION_RESULTS[0])
+            new = cls()
 
             # Get number of results stored
             n = fh["number"][...].shape[0]
 
             for i in range(n):
-                self.append(Results.from_hdf5(fh, i))
+                new.append(Results.from_hdf5(fh, i))
+        return new
 
     def get_atoms(self, mat, nuc):
         """Get number of nuclides over time from a single material

scripts/casl_chain.py

@@ -6,6 +6,8 @@
 # Note 32 of the 255 nuclides appeare twice as they are both activation
 # nuclides (category 1) and fission product nuclides (category 3).
 
+# Te129 has been added due to it's link to I129 production.
+
 CASL_CHAIN = {
     # Nuclide: (Stable, CAT, IFPY, Special yield treatment)
     # Stable: True if nuclide has no decay reactions
@@ -187,6 +189,7 @@ CASL_CHAIN = {
     'Sb127': (False, 3, 2, None),
     'Te127': (False, 3, -1, None),
     'Te127_m1': (False, 3, -1, None),
+    'Te129': (False, 3, 1, None),
     'Te129_m1': (False, 3, 2, None),
     'Te132': (False, 3, 2, None),
     'I127': (True, 3, 1, None),

scripts/openmc-make-depletion-chain

@@ -1,7 +1,7 @@
 #!/usr/bin/env python3
 
-import glob
 import os
+from pathlib import Path
 from zipfile import ZipFile
 
 from openmc._utils import download
@@ -15,15 +15,28 @@ URLS = [
 ]
 
 def main():
-    for url in URLS:
-        basename = download(url)
-        with ZipFile(basename, 'r') as zf:
-            print('Extracting {}...'.format(basename))
-            zf.extractall()
+    endf_dir = os.environ.get("OPENMC_ENDF_DATA")
+    if endf_dir is not None:
+        endf_dir = Path(endf_dir)
+    elif all(os.path.isdir(lib) for lib in ("neutrons", "decay", "nfy")):
+        endf_dir = Path(".")
+    else:
+        for url in URLS:
+            basename = download(url)
+            with ZipFile(basename, 'r') as zf:
+                print('Extracting {}...'.format(basename))
+                zf.extractall()
+        endf_dir = Path(".")
 
-    decay_files = glob.glob(os.path.join('decay', '*.endf'))
-    nfy_files = glob.glob(os.path.join('nfy', '*.endf'))
-    neutron_files = glob.glob(os.path.join('neutrons', '*.endf'))
+    decay_files = tuple((endf_dir / "decay").glob("*endf"))
+    neutron_files = tuple((endf_dir / "neutrons").glob("*endf"))
+    nfy_files = tuple((endf_dir / "nfy").glob("*endf"))
+
+    # check files exist
+    for flist, ftype in [(decay_files, "decay"), (neutron_files, "neutron"),
+                         (nfy_files, "neutron fission product yield")]:
+        if not flist:
+            raise IOError("No {} endf files found in {}".format(ftype, endf_dir))
 
     chain = openmc.deplete.Chain.from_endf(decay_files, nfy_files, neutron_files)
     chain.export_to_xml('chain_endfb71.xml')

src/cell.cpp

@@ -16,6 +16,7 @@
 #include "openmc/hdf5_interface.h"
 #include "openmc/lattice.h"
 #include "openmc/material.h"
+#include "openmc/nuclide.h"
 #include "openmc/settings.h"
 #include "openmc/surface.h"
 #include "openmc/xml_interface.h"
@@ -244,6 +245,16 @@ Cell::temperature(int32_t instance) const
 void
 Cell::set_temperature(double T, int32_t instance)
 {
+  if (settings::temperature_method == TEMPERATURE_INTERPOLATION) {
+    if (T < data::temperature_min) {
+      throw std::runtime_error{"Temperature is below minimum temperature at "
+        "which data is available."};
+    } else if (T > data::temperature_max) {
+      throw std::runtime_error{"Temperature is above maximum temperature at "
+        "which data is available."};
+    }
+  }
+
   if (instance >= 0) {
     sqrtkT_.at(instance) = std::sqrt(K_BOLTZMANN * T);
   } else {
@@ -1057,7 +1068,6 @@ openmc_cell_set_fill(int32_t index, int type, int32_t n,
   return 0;
 }
 
-//TODO: make sure data is loaded for this temperature
 extern "C" int
 openmc_cell_set_temperature(int32_t index, double T, const int32_t* instance)
 {

src/cross_sections.cpp

@@ -357,6 +357,12 @@ read_ce_cross_sections(const std::vector<std::vector<double>>& nuc_temps,
     }
   }
 
+  // Show minimum/maximum temperature
+  write_message("Minimum neutron data temperature: " +
+    std::to_string(data::temperature_min) + " K", 4);
+  write_message("Maximum neutron data temperature: " +
+    std::to_string(data::temperature_max) + " K", 4);
+
   // If the user wants multipole, make sure we found a multipole library.
   if (settings::temperature_multipole) {
     bool mp_found = false;

src/dagmc.cpp

@@ -172,7 +172,7 @@ void load_dagmc_geometry()
 
   // notify user if UWUW materials are going to be used
   if (using_uwuw) {
-    std::cout << "Found UWUW Materials in the DAGMC geometry file.\n";
+    write_message("Found UWUW Materials in the DAGMC geometry file.", 6);
   }
 
   int32_t dagmc_univ_id = 0; // universe is always 0 for DAGMC runs

src/finalize.cpp

@@ -119,6 +119,8 @@ int openmc_finalize()
 
   data::energy_max = {INFTY, INFTY};
   data::energy_min = {0.0, 0.0};
+  data::temperature_min = 0.0;
+  data::temperature_max = INFTY;
   model::root_universe = -1;
   openmc::openmc_set_seed(DEFAULT_SEED);
 
@@ -127,7 +129,9 @@ int openmc_finalize()
 
   // Free all MPI types
 #ifdef OPENMC_MPI
-  MPI_Type_free(&mpi::bank);
+  int init_called;
+  MPI_Initialized(&init_called);
+  if (init_called) MPI_Type_free(&mpi::bank);
 #endif
 
   return 0;

src/message_passing.cpp

@@ -8,8 +8,8 @@ int n_procs {1};
 bool master {true};
 
 #ifdef OPENMC_MPI
-MPI_Comm intracomm;
-MPI_Datatype bank;
+MPI_Comm intracomm {MPI_COMM_NULL};
+MPI_Datatype bank {MPI_DATATYPE_NULL};
 #endif
 
 extern "C" bool openmc_master() { return mpi::master; }

src/nuclide.cpp

@@ -18,7 +18,7 @@
 #include "xtensor/xbuilder.hpp"
 #include "xtensor/xview.hpp"
 
-#include <algorithm> // for sort
+#include <algorithm> // for sort, min_element
 #include <string> // for to_string, stoi
 
 namespace openmc {
@@ -30,6 +30,8 @@ namespace openmc {
 namespace data {
 std::array<double, 2> energy_min {0.0, 0.0};
 std::array<double, 2> energy_max {INFTY, INFTY};
+double temperature_min {0.0};
+double temperature_max {INFTY};
 std::vector<std::unique_ptr<Nuclide>> nuclides;
 std::unordered_map<std::string, int> nuclide_map;
 } // namespace data
@@ -154,6 +156,12 @@ Nuclide::Nuclide(hid_t group, const std::vector<double>& temperature, int i_nucl
   // Sort temperatures to read
   std::sort(temps_to_read.begin(), temps_to_read.end());
 
+  double T_min_read = *std::min_element(temps_to_read.cbegin(), temps_to_read.cend());
+  double T_max_read = *std::max_element(temps_to_read.cbegin(), temps_to_read.cend());
+
+  data::temperature_min = std::max(data::temperature_min, T_min_read);
+  data::temperature_max = std::min(data::temperature_max, T_max_read);
+
   hid_t energy_group = open_group(group, "energy");
   for (const auto& T : temps_to_read) {
     std::string dset {std::to_string(T) + "K"};

src/output.cpp

@@ -211,6 +211,7 @@ extern "C" void print_particle(Particle* p)
 void print_plot()
 {
   header("PLOTTING SUMMARY", 5);
+  if (settings::verbosity < 5) return;
 
   for (auto pl : model::plots) {
     // Plot id
@@ -453,6 +454,7 @@ void print_runtime()
 
   // display header block
   header("Timing Statistics", 6);
+  if (settings::verbosity < 6) return;
 
   // Save state of cout
   auto f {std::cout.flags()};
@@ -537,6 +539,7 @@ void print_results()
 
   // display header block for results
   header("Results", 4);
+  if (settings::verbosity < 4) return;
 
   // Calculate t-value for confidence intervals
   int n = simulation::n_realizations;

src/reaction.cpp

@@ -231,6 +231,10 @@ std::string reaction_name(int mt)
     return  "(n,Xa)";
   } else if (mt == 301) {
     return "heating";
+  } else if (mt == 318) {
+    return "fission-heating";
+  } else if (mt == 999) {
+    return "non-fission-heating";
   } else if (mt == 444) {
     return  "damage-energy";
   } else if (mt == COHERENT) {

src/state_point.cpp

@@ -742,7 +742,7 @@ void write_tally_results_nr(hid_t file_id)
     } else {
       // Receive buffer not significant at other processors
 #ifdef OPENMC_MPI
-      MPI_Reduce(values.data(), nullptr, values.size(), MPI_REAL8, MPI_SUM,
+      MPI_Reduce(values.data(), nullptr, values.size(), MPI_DOUBLE, MPI_SUM,
             0, mpi::intracomm);
 #endif
     }

src/tallies/filter_energyfunc.cpp

@@ -21,12 +21,37 @@ EnergyFunctionFilter::from_xml(pugi::xml_node node)
   if (!check_for_node(node, "energy"))
     fatal_error("Energy grid not specified for EnergyFunction filter.");
 
-  energy_ = get_node_array<double>(node, "energy");
+  auto energy = get_node_array<double>(node, "energy");
 
   if (!check_for_node(node, "y"))
     fatal_error("y values not specified for EnergyFunction filter.");
 
-  y_ = get_node_array<double>(node, "y");
+  auto y = get_node_array<double>(node, "y");
+
+  this->set_data(energy, y);
+}
+
+void
+EnergyFunctionFilter::set_data(gsl::span<const double> energy,
+                               gsl::span<const double> y)
+{
+  // Check for consistent sizes with new data
+  if (energy.size() != y.size()) {
+    fatal_error("Energy grid and y values are not consistent");
+  }
+  energy_.clear();
+  energy_.reserve(energy.size());
+  y_.clear();
+  y_.reserve(y.size());
+
+  // Copy over energy values, ensuring they are valid
+  for (gsl::index i = 0; i < energy.size(); ++i) {
+    if (i > 0 && energy[i] <= energy[i - 1]) {
+      throw std::runtime_error{"Energy bins must be monotonically increasing."};
+    }
+    energy_.push_back(energy[i]);
+    y_.push_back(y[i]);
+  }
 }
 
 void
@@ -65,4 +90,72 @@ EnergyFunctionFilter::text_label(int bin) const
   return out.str();
 }
 
+//==============================================================================
+// C-API functions
+//==============================================================================
+
+extern "C" int
+openmc_energyfunc_filter_set_data(int32_t index, size_t n, const double* energy,
+                                  const double* y)
+{
+  // Ensure this is a valid index to allocated filter
+  if (int err = verify_filter(index)) return err;
+
+  // Get a pointer to the filter
+  const auto& filt_base = model::tally_filters[index].get();
+  // Downcast to EnergyFunctionFilter
+  auto* filt = dynamic_cast<EnergyFunctionFilter*>(filt_base);
+
+  // Check if a valid filter was produced
+  if (!filt) {
+    set_errmsg("Tried to set interpolation data for non-energy function filter.");
+    return OPENMC_E_INVALID_TYPE;
+  }
+
+  filt->set_data({energy, n}, {y, n});
+  return 0;
+}
+
+extern "C" int
+openmc_energyfunc_filter_get_energy(int32_t index, size_t *n, const double** energy)
+{
+  // ensure this is a valid index to allocated filter
+  if (int err = verify_filter(index)) return err;
+
+  // get a pointer to the filter
+  const auto& filt_base = model::tally_filters[index].get();
+  // downcast to EnergyFunctionFilter
+  auto* filt = dynamic_cast<EnergyFunctionFilter*>(filt_base);
+
+  // check if a valid filter was produced
+  if (!filt) {
+    set_errmsg("Tried to set interpolation data for non-energy function filter.");
+    return OPENMC_E_INVALID_TYPE;
+  }
+  *energy = filt->energy().data();
+  *n = filt->energy().size();
+  return 0;
+}
+
+extern "C" int
+openmc_energyfunc_filter_get_y(int32_t index, size_t *n, const double** y)
+{
+  // ensure this is a valid index to allocated filter
+  if (int err = verify_filter(index)) return err;
+
+  // get a pointer to the filter
+  const auto& filt_base = model::tally_filters[index].get();
+  // downcast to EnergyFunctionFilter
+  auto* filt = dynamic_cast<EnergyFunctionFilter*>(filt_base);
+
+  // check if a valid filter was produced
+  if (!filt) {
+    set_errmsg("Tried to set interpolation data for non-energy function filter.");
+    return OPENMC_E_INVALID_TYPE;
+  }
+  *y = filt->y().data();
+  *n = filt->y().size();
+  return 0;
+}
+
 } // namespace openmc

src/tallies/tally_scoring.cpp

@@ -171,6 +171,140 @@ score_fission_delayed_dg(int i_tally, int d_bin, double score, int score_index)
   dg_match.bins_[i_bin] = original_bin;
 }
 
+//! Helper function to retrieve fission q value from a nuclide
+
+double get_nuc_fission_q(const Nuclide& nuc, const Particle* p, int score_bin)
+{
+  if (score_bin == SCORE_FISS_Q_PROMPT) {
+    if (nuc.fission_q_prompt_) {
+      return (*nuc.fission_q_prompt_)(p->E_last_);
+    }
+  } else if (score_bin == SCORE_FISS_Q_RECOV) {
+    if (nuc.fission_q_recov_) {
+      return (*nuc.fission_q_recov_)(p->E_last_);
+    }
+  }
+  return 0.0;
+}
+
+//! Helper function to score fission energy
+//
+//! Pulled out to support both the fission_q scores and energy deposition
+//! score
+
+double score_fission_q(const Particle* p, int score_bin, const Tally& tally, 
+  double flux, int i_nuclide, double atom_density)
+{
+  if (tally.estimator_ == ESTIMATOR_ANALOG) {
+    const Nuclide& nuc {*data::nuclides[p->event_nuclide_]};
+    if (settings::survival_biasing) {
+      // No fission events occur if survival biasing is on -- need to
+      // calculate fraction of absorptions that would have resulted in
+      // fission scaled by the Q-value
+      if (p->neutron_xs_[p->event_nuclide_].absorption > 0) {
+        return p->wgt_absorb_ * get_nuc_fission_q(nuc, p, score_bin)
+               * p->neutron_xs_[p->event_nuclide_].fission * flux
+               / p->neutron_xs_[p->event_nuclide_].absorption;
+      }
+    } else {
+      // Skip any non-absorption events
+      if (p->event_ == EVENT_SCATTER) return 0.0;
+      // All fission events will contribute, so again we can use particle's
+      // weight entering the collision as the estimate for the fission
+      // reaction rate
+      if (p->neutron_xs_[p->event_nuclide_].absorption > 0) {
+        return p->wgt_last_ * get_nuc_fission_q(nuc, p, score_bin)
+               * p->neutron_xs_[p->event_nuclide_].fission * flux
+               / p->neutron_xs_[p->event_nuclide_].absorption;
+      }
+    }
+  } else {
+    if (i_nuclide >= 0) {
+      const Nuclide& nuc {*data::nuclides[i_nuclide]};
+      return get_nuc_fission_q(nuc, p, score_bin) * atom_density * flux
+             * p->neutron_xs_[i_nuclide].fission;
+    } else {
+      if (p->material_ != MATERIAL_VOID) {
+        const Material& material {*model::materials[p->material_]};
+        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);
+          const Nuclide& nuc {*data::nuclides[j_nuclide]};
+          score += get_nuc_fission_q(nuc, p, score_bin) * atom_density 
+            * p->neutron_xs_[j_nuclide].fission;
+        }
+        return score * flux;
+      }
+    }
+  }
+  return 0.0;
+}
+
+//! Helper function to obtain the kerma coefficient for a given nuclide
+
+double get_nuclide_neutron_heating(const Particle* p, const Nuclide& nuc,
+    int rxn_index, int i_nuclide)
+{
+  size_t mt = nuc.reaction_index_[rxn_index];
+  if (mt == C_NONE) return 0.0;
+  auto i_temp = p->neutron_xs_[i_nuclide].index_temp;
+  if (i_temp < 0) return 0.0; // Can be true due to multipole
+  const auto& rxn {*nuc.reactions_[mt]};
+  const auto& xs {rxn.xs_[i_temp]};
+  auto i_grid = p->neutron_xs_[i_nuclide].index_grid;
+  if (i_grid < xs.threshold) return 0.0;
+  auto f = p->neutron_xs_[i_nuclide].interp_factor;
+  return (1.0 - f) * xs.value[i_grid-xs.threshold]
+    + f * xs.value[i_grid-xs.threshold+1];
+}
+
+//! Helper function to obtain neutron heating [eV]
+
+double score_neutron_heating(const Particle* p, const Tally& tally, double flux,
+    int rxn_bin, int i_nuclide, double atom_density)
+{
+  double score;
+  // Get heating macroscopic "cross section"
+  double heating_xs;
+  if (i_nuclide >= 0) {
+    const Nuclide& nuc {*data::nuclides[i_nuclide]};    
+    heating_xs = get_nuclide_neutron_heating(p, nuc, rxn_bin, i_nuclide);
+    if (tally.estimator_ == ESTIMATOR_ANALOG) {
+      heating_xs /= p->neutron_xs_[i_nuclide].total;
+    } else {
+      heating_xs *= atom_density;
+    }
+  } else {
+    if (p->material_ != MATERIAL_VOID) {
+      heating_xs = 0.0;
+      const Material& material {*model::materials[p->material_]};
+      for (auto i = 0; i< material.nuclide_.size(); ++i) {
+        int j_nuclide = material.nuclide_[i];
+        double atom_density {material.atom_density_(i)};
+        const Nuclide& nuc {*data::nuclides[j_nuclide]};
+        heating_xs += atom_density * get_nuclide_neutron_heating(p, nuc, rxn_bin, j_nuclide);
+      }
+      if (tally.estimator_ == ESTIMATOR_ANALOG) {
+        heating_xs /= p->macro_xs_.total;
+      }
+    }
+  }
+  score = heating_xs * flux;
+  if (tally.estimator_ == ESTIMATOR_ANALOG) {
+    // All events score to a heating tally bin. We actually use a
+    // collision estimator in place of an analog one since there is no
+    // reaction-wise heating cross section
+    if (settings::survival_biasing) {
+      // Account for the fact that some weight has been absorbed
+      score *= p->wgt_last_ + p->wgt_absorb_;
+    } else {
+      score *= p->wgt_last_;
+    }
+  }
+  return score;
+}
+
 //! Helper function for nu-fission tallies with energyout filters.
 //
 //! In this case, we may need to score to multiple bins if there were multiple
@@ -323,7 +457,7 @@ void
 score_general_ce(Particle* p, int i_tally, int start_index,
   int filter_index, int i_nuclide, double atom_density, double flux)
 {
-  auto& tally {*model::tallies[i_tally]};
+  Tally& tally {*model::tallies[i_tally]};
 
   // Get the pre-collision energy of the particle.
   auto E = p->E_last_;
@@ -1032,83 +1166,8 @@ score_general_ce(Particle* p, int i_tally, int start_index,
 
     case SCORE_FISS_Q_PROMPT:
     case SCORE_FISS_Q_RECOV:
-      //continue;
       if (p->macro_xs_.absorption == 0.) continue;
-      score = 0.;
-      if (tally.estimator_ == ESTIMATOR_ANALOG) {
-        if (settings::survival_biasing) {
-          // No fission events occur if survival biasing is on -- need to
-          // calculate fraction of absorptions that would have resulted in
-          // fission scaled by the Q-value
-          const auto& nuc {*data::nuclides[p->event_nuclide_]};
-          if (p->neutron_xs_[p->event_nuclide_].absorption > 0) {
-            double q_value = 0.;
-            if (score_bin == SCORE_FISS_Q_PROMPT) {
-              if (nuc.fission_q_prompt_)
-                q_value = (*nuc.fission_q_prompt_)(p->E_last_);
-            } else if (score_bin == SCORE_FISS_Q_RECOV) {
-              if (nuc.fission_q_recov_)
-                q_value = (*nuc.fission_q_recov_)(p->E_last_);
-            }
-            score = p->wgt_absorb_ * q_value
-              * p->neutron_xs_[p->event_nuclide_].fission
-              / p->neutron_xs_[p->event_nuclide_].absorption * flux;
-          }
-        } else {
-          // Skip any non-absorption events
-          if (p->event_ == EVENT_SCATTER) continue;
-          // All fission events will contribute, so again we can use particle's
-          // weight entering the collision as the estimate for the fission
-          // reaction rate
-          const auto& nuc {*data::nuclides[p->event_nuclide_]};
-          if (p->neutron_xs_[p->event_nuclide_].absorption > 0) {
-            double q_value = 0.;
-            if (score_bin == SCORE_FISS_Q_PROMPT) {
-              if (nuc.fission_q_prompt_)
-                q_value = (*nuc.fission_q_prompt_)(p->E_last_);
-            } else if (score_bin == SCORE_FISS_Q_RECOV) {
-              if (nuc.fission_q_recov_)
-                q_value = (*nuc.fission_q_recov_)(p->E_last_);
-            }
-            score = p->wgt_last_ * q_value
-              * p->neutron_xs_[p->event_nuclide_].fission
-              / p->neutron_xs_[p->event_nuclide_].absorption * flux;
-          }
-        }
-      } else {
-        if (i_nuclide >= 0) {
-          const auto& nuc {*data::nuclides[i_nuclide]};
-          double q_value = 0.;
-          if (score_bin == SCORE_FISS_Q_PROMPT) {
-            if (nuc.fission_q_prompt_)
-              q_value = (*nuc.fission_q_prompt_)(p->E_last_);
-          } else if (score_bin == SCORE_FISS_Q_RECOV) {
-            if (nuc.fission_q_recov_)
-              q_value = (*nuc.fission_q_recov_)(p->E_last_);
-          }
-          score = q_value * p->neutron_xs_[i_nuclide].fission
-            * atom_density * flux;
-        } else {
-          if (p->material_ != MATERIAL_VOID) {
-            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);
-              const auto& nuc {*data::nuclides[j_nuclide]};
-              double q_value = 0.;
-              if (score_bin == SCORE_FISS_Q_PROMPT) {
-                if (nuc.fission_q_prompt_)
-                  q_value = (*nuc.fission_q_prompt_)(p->E_last_);
-              } else if (score_bin == SCORE_FISS_Q_RECOV) {
-                if (nuc.fission_q_recov_)
-                  q_value = (*nuc.fission_q_recov_)(p->E_last_);
-              }
-              score += q_value * p->neutron_xs_[j_nuclide].fission
-                * atom_density * flux;
-            }
-          }
-        }
-      }
+      score = score_fission_q(p, score_bin, tally, flux, i_nuclide, atom_density);
       break;
 
 
@@ -1154,105 +1213,8 @@ score_general_ce(Particle* p, int i_tally, int start_index,
     case SCORE_HEATING:
       score = 0.;
       if (p->type_ == Particle::Type::neutron) {
-        if (tally.estimator_ == ESTIMATOR_ANALOG) {
-          // All events score to a heating tally bin. We actually use a
-          // collision estimator in place of an analog one since there is no
-          // reaction-wise heating cross section
-          if (settings::survival_biasing) {
-            // We need to account for the fact that some weight was already
-            // absorbed
-            score = p->wgt_last_ + p->wgt_absorb_;
-          } else {
-            score = p->wgt_last_;
-          }
-          if (i_nuclide >= 0) {
-            // Calculate nuclide heating cross section
-            double macro_heating = 0.;
-            const auto& nuc {*data::nuclides[i_nuclide]};
-            auto m = nuc.reaction_index_[NEUTRON_HEATING];
-            if (m == C_NONE) continue;
-            const auto& rxn {*nuc.reactions_[m]};
-            auto i_temp = p->neutron_xs_[i_nuclide].index_temp;
-            if (i_temp >= 0) { // Can be false due to multipole
-              auto i_grid = p->neutron_xs_[i_nuclide].index_grid;
-              auto f = p->neutron_xs_[i_nuclide].interp_factor;
-              const auto& xs {rxn.xs_[i_temp]};
-              if (i_grid >= xs.threshold) {
-                macro_heating = ((1.0 - f) * xs.value[i_grid-xs.threshold]
-                  + f * xs.value[i_grid-xs.threshold+1]);
-              }
-            }
-            score *= macro_heating * flux / p->neutron_xs_[i_nuclide].total;
-          } else {
-            if (p->material_ != MATERIAL_VOID) {
-              // Calculate material heating cross section
-              double macro_heating = 0.;
-              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);
-                const auto& nuc {*data::nuclides[j_nuclide]};
-                auto m = nuc.reaction_index_[NEUTRON_HEATING];
-                if (m == C_NONE) continue;
-                const auto& rxn {*nuc.reactions_[m]};
-                auto i_temp = p->neutron_xs_[j_nuclide].index_temp;
-                if (i_temp >= 0) { // Can be false due to multipole
-                  auto i_grid = p->neutron_xs_[j_nuclide].index_grid;
-                  auto f = p->neutron_xs_[j_nuclide].interp_factor;
-                  const auto& xs {rxn.xs_[i_temp]};
-                  if (i_grid >= xs.threshold) {
-                    macro_heating += ((1.0 - f) * xs.value[i_grid-xs.threshold]
-                      + f * xs.value[i_grid-xs.threshold+1]) * atom_density;
-                  }
-                }
-              }
-              score *= macro_heating * flux / p->macro_xs_.total;
-            } else {
-              score = 0.;
-            }
-          }
-        } else {
-          // Calculate neutron heating cross section on-the-fly
-          if (i_nuclide >= 0) {
-            const auto& nuc {*data::nuclides[i_nuclide]};
-            auto m = nuc.reaction_index_[NEUTRON_HEATING];
-            if (m == C_NONE) continue;
-            const auto& rxn {*nuc.reactions_[m]};
-            auto i_temp = p->neutron_xs_[i_nuclide].index_temp;
-            if (i_temp >= 0) { // Can be false due to multipole
-              auto i_grid = p->neutron_xs_[i_nuclide].index_grid;
-              auto f = p->neutron_xs_[i_nuclide].interp_factor;
-              const auto& xs {rxn.xs_[i_temp]};
-              if (i_grid >= xs.threshold) {
-                score = ((1.0 - f) * xs.value[i_grid-xs.threshold]
-                  + f * xs.value[i_grid-xs.threshold+1]) * atom_density * flux;
-              }
-            }
-          } else {
-            if (p->material_ != MATERIAL_VOID) {
-              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);
-                const auto& nuc {*data::nuclides[j_nuclide]};
-                auto m = nuc.reaction_index_[NEUTRON_HEATING];
-                if (m == C_NONE) continue;
-                const auto& rxn {*nuc.reactions_[m]};
-                auto i_temp = p->neutron_xs_[j_nuclide].index_temp;
-                if (i_temp >= 0) { // Can be false due to multipole
-                  auto i_grid = p->neutron_xs_[j_nuclide].index_grid;
-                  auto f = p->neutron_xs_[j_nuclide].interp_factor;
-                  const auto& xs {rxn.xs_[i_temp]};
-                  if (i_grid >= xs.threshold) {
-                    score += ((1.0 - f) * xs.value[i_grid-xs.threshold]
-                      + f * xs.value[i_grid-xs.threshold+1]) * atom_density
-                      * flux;
-                  }
-                }
-              }
-            }
-          }
-        }
+        score = score_neutron_heating(p, tally, flux, NEUTRON_HEATING,
+            i_nuclide, atom_density);
       } else if (p->type_ == Particle::Type::photon) {
         if (tally.estimator_ == ESTIMATOR_ANALOG) {
           // Score direct energy deposition in the collision

tests/dummy_operator.py

@@ -1,7 +1,119 @@
+from collections import namedtuple
+
 import numpy as np
 import scipy.sparse as sp
+from uncertainties import ufloat
+
 from openmc.deplete.reaction_rates import ReactionRates
 from openmc.deplete.abc import TransportOperator, OperatorResult
+from openmc.deplete import (
+    CECMIntegrator, PredictorIntegrator, CELIIntegrator, LEQIIntegrator,
+    EPCRK4Integrator, CF4Integrator, SICELIIntegrator, SILEQIIntegrator
+)
+
+# Bundle for nicely passing test data to depletion unit tests
+# solver should be a concrete subclass of openmc.deplete.abc.Integrator
+# atoms_1 should be the number of atoms of type 1 through the simulation
+# similar for atoms_2, but for type 2. This includes the first step
+# Solutions should be the exact solution that can be obtained using
+# the DummyOperator depletion matrix with two 0.75 second time steps
+DepletionSolutionTuple = namedtuple(
+    "DepletionSolutionTuple", "solver atoms_1 atoms_2")
+
+
+predictor_solution = DepletionSolutionTuple(
+    PredictorIntegrator, np.array([1.0, 2.46847546272295, 4.11525874568034]),
+    np.array([1.0, 0.986431226850467, -0.0581692232513460]))
+
+
+cecm_solution = DepletionSolutionTuple(
+    CECMIntegrator, np.array([1.0, 1.86872629872102, 2.18097439443550]),
+    np.array([1.0, 1.395525772416039, 2.69429754646747]))
+
+
+cf4_solution = DepletionSolutionTuple(
+    CF4Integrator, np.array([1.0, 2.06101629, 2.57241318]),
+    np.array([1.0, 1.37783588, 2.63731630]))
+
+
+epc_rk4_solution = DepletionSolutionTuple(
+    EPCRK4Integrator, np.array([1.0, 2.01978516, 2.05246421]),
+    np.array([1.0, 1.42038037, 3.06177191]))
+
+
+celi_solution = DepletionSolutionTuple(
+    CELIIntegrator, np.array([1.0, 1.82078767, 2.68441779]),
+    np.array([1.0, 0.97122898, 0.05125966]))
+
+
+si_celi_solution = DepletionSolutionTuple(
+    SICELIIntegrator, np.array([1.0, 2.03325094, 2.69291933]),
+    np.array([1.0, 1.16826254, 0.37907772]))
+
+
+leqi_solution = DepletionSolutionTuple(
+    LEQIIntegrator, np.array([1.0, 1.82078767, 2.74526197]),
+    np.array([1.0, 0.97122898, 0.23339915]))
+
+
+si_leqi_solution = DepletionSolutionTuple(
+    SILEQIIntegrator, np.array([1.0, 2.03325094, 2.92711288]),
+    np.array([1.0, 1.16826254, 0.53753236]))
+
+
+SCHEMES = {
+    "predictor": predictor_solution,
+    "cecm": cecm_solution,
+    "celi": celi_solution,
+    "cf4": cf4_solution,
+    "epc_rk4": epc_rk4_solution,
+    "leqi": leqi_solution,
+    "si_leqi": si_leqi_solution,
+    "si_celi": si_celi_solution,
+}
+
+
+class TestChain(object):
+    """Empty chain to assist with unit testing depletion routines
+
+    Only really provides the form_matrix function, but acts like
+    a real Chain
+    """
+
+    fission_yields = [None]
+
+    @staticmethod
+    def get_thermal_fission_yields():
+        return None
+
+    def form_matrix(self, rates, _fission_yields=None):
+        """Forms the f(y) matrix in y' = f(y)y.
+
+        Nominally a depletion matrix, this is abstracted on the off chance
+        that the function f has nothing to do with depletion at all.
+
+        Parameters
+        ----------
+        rates : numpy.ndarray
+            Slice of reaction rates for a single material
+        _fission_yields : optional
+            Not used
+
+        Returns
+        -------
+        scipy.sparse.csr_matrix
+            Sparse matrix representing f(y).
+        """
+
+        y_1 = rates[0, 0]
+        y_2 = rates[1, 0]
+
+        a11 = np.sin(y_2)
+        a12 = np.cos(y_1)
+        a21 = -np.cos(y_2)
+        a22 = np.sin(y_1)
+
+        return sp.csr_matrix(np.array([[a11, a12], [a21, a22]]))
 
 
 class DummyOperator(TransportOperator):
@@ -19,6 +131,8 @@ class DummyOperator(TransportOperator):
     """
     def __init__(self, previous_results=None):
         self.prev_res = previous_results
+        self.chain = TestChain()
+        self.output_dir = "."
 
     def __call__(self, vec, power, print_out=False):
         """Evaluates F(y)
@@ -48,39 +162,7 @@ class DummyOperator(TransportOperator):
         reaction_rates[0, 1, 0] = vec[0][1]
 
         # Create a fake rates object
-        return OperatorResult(0.0, reaction_rates)
-
-    @property
-    def chain(self):
-        return self
-
-    def form_matrix(self, rates):
-        """Forms the f(y) matrix in y' = f(y)y.
-
-        Nominally a depletion matrix, this is abstracted on the off chance
-        that the function f has nothing to do with depletion at all.
-
-        Parameters
-        ----------
-        rates : numpy.ndarray
-            Slice of reaction rates for a single material
-
-        Returns
-        -------
-        scipy.sparse.csr_matrix
-            Sparse matrix representing f(y).
-        """
-
-        y_1 = rates[0, 0]
-        y_2 = rates[1, 0]
-
-        mat = np.zeros((2, 2))
-        a11 = np.sin(y_2)
-        a12 = np.cos(y_1)
-        a21 = -np.cos(y_2)
-        a22 = np.sin(y_1)
-
-        return sp.csr_matrix(np.array([[a11, a12], [a21, a22]]))
+        return OperatorResult(ufloat(0.0, 0.0), reaction_rates)
 
     @property
     def volume(self):
@@ -104,7 +186,8 @@ class DummyOperator(TransportOperator):
     def local_mats(self):
         """
         local_mats : list of str
-            A list of all material IDs to be burned.  Used for sorting the simulation.
+            A list of all material IDs to be burned.  Used for sorting the
+            simulation.
         """
 
         return ["1"]
@@ -114,6 +197,9 @@ class DummyOperator(TransportOperator):
         """Maps cell name to index in global geometry."""
         return self.local_mats
 
+    @staticmethod
+    def write_bos_data(_step):
+        """Empty method but avoids calls to C API"""
 
     @property
     def reaction_rates(self):
@@ -148,7 +234,8 @@ class DummyOperator(TransportOperator):
         nuc_list : list of str
             A list of all nuclide names. Used for sorting the simulation.
         burn_list : list of int
-            A list of all cell IDs to be burned.  Used for sorting the simulation.
+            A list of all cell IDs to be burned.  Used for sorting the
+            simulation.
         full_burn_list : OrderedDict of str to int
             Maps cell name to index in global geometry.
 

tests/regression_tests/deplete/test.py

@@ -39,7 +39,7 @@ def test_full(run_in_tmpdir):
     space = openmc.stats.Box(lower_left, upper_right)
     settings.source = openmc.Source(space=space)
     settings.seed = 1
-    settings.verbosity = 3
+    settings.verbosity = 1
 
     # Create operator
     chain_file = Path(__file__).parents[2] / 'chain_simple.xml'
@@ -54,7 +54,7 @@ def test_full(run_in_tmpdir):
     power = 2.337e15*4*JOULE_PER_EV*1e6  # MeV/second cm from CASMO
 
     # Perform simulation using the predictor algorithm
-    openmc.deplete.integrator.predictor(op, dt, power)
+    openmc.deplete.PredictorIntegrator(op, dt, power).integrate()
 
     # Get path to test and reference results
     path_test = op.output_dir / 'depletion_results.h5'
@@ -66,8 +66,8 @@ def test_full(run_in_tmpdir):
         return
 
     # Load the reference/test results
-    res_test = openmc.deplete.ResultsList(path_test)
-    res_ref = openmc.deplete.ResultsList(path_reference)
+    res_test = openmc.deplete.ResultsList.from_hdf5(path_test)
+    res_ref = openmc.deplete.ResultsList.from_hdf5(path_reference)
 
     # Assert same mats
     for mat in res_ref[0].mat_to_ind:
@@ -101,3 +101,18 @@ def test_full(run_in_tmpdir):
 
             assert correct, "Discrepancy in mat {} and nuc {}\n{}\n{}".format(
                 mat, nuc, y_old, y_test)
+
+    # Compare statepoint files with depletion results
+
+    t_test, k_test = res_test.get_eigenvalue()
+    t_ref, k_ref = res_ref.get_eigenvalue()
+    k_state = np.empty_like(k_ref)
+
+    # Get statepoint files for all BOS points and EOL
+    for n in range(N + 1):
+        statepoint = openmc.StatePoint("openmc_simulation_n{}.h5".format(n))
+        k_n = statepoint.k_combined
+        k_state[n] = [k_n.nominal_value, k_n.std_dev]
+    # Look for exact match pulling from statepoint and depletion_results
+    assert np.all(k_state == k_test)
+    assert np.allclose(k_test, k_ref)

tests/regression_tests/energy_laws/geometry.xml

@@ -1,5 +0,0 @@
-<?xml version="1.0"?>
-<geometry>
-  <surface id="1" type="sphere" coeffs="0 0 0 100" boundary="vacuum"/>
-  <cell id="1" material="1" region="-1" />
-</geometry>

tests/regression_tests/energy_laws/inputs_true.dat

@@ -0,0 +1,23 @@
+<?xml version='1.0' encoding='utf-8'?>
+<geometry>
+  <cell id="1" material="1" region="-1" universe="1" />
+  <surface boundary="reflective" coeffs="0.0 0.0 0.0 100.0" id="1" type="sphere" />
+</geometry>
+<?xml version='1.0' encoding='utf-8'?>
+<materials>
+  <material depletable="true" id="1">
+    <density units="g/cm3" value="20.0" />
+    <nuclide ao="1.0" name="U233" />
+    <nuclide ao="1.0" name="Am244" />
+    <nuclide ao="1.0" name="H2" />
+    <nuclide ao="1.0" name="Na23" />
+    <nuclide ao="1.0" name="Ta181" />
+  </material>
+</materials>
+<?xml version='1.0' encoding='utf-8'?>
+<settings>
+  <run_mode>eigenvalue</run_mode>
+  <particles>1000</particles>
+  <batches>10</batches>
+  <inactive>5</inactive>
+</settings>

tests/regression_tests/energy_laws/materials.xml

@@ -1,10 +0,0 @@
-<?xml version="1.0"?>
-<materials>
-  <material id="1">
-    <density value="20" units="g/cc" />
-    <nuclide name="U233" ao="1.0" />
-    <nuclide name="H2" ao="1.0" />
-    <nuclide name="Na23" ao="1.0" />
-    <nuclide name="Ta181" ao="1.0" />
-  </material>
-</materials>

tests/regression_tests/energy_laws/results_true.dat

@@ -1,2 +1,2 @@
 k-combined:
-2.122164E+00 1.946222E-02
+2.466441E+00 1.500183E-02

tests/regression_tests/energy_laws/settings.xml

@@ -1,10 +0,0 @@
-<?xml version="1.0"?>
-<settings>
-  <run_mode>eigenvalue</run_mode>
-  <batches>10</batches>
-  <inactive>5</inactive>
-  <particles>1000</particles>
-  <source>
-    <space type="point" parameters="0. 0. 0." />
-  </source>
-</settings>

tests/regression_tests/energy_laws/test.py

@@ -2,23 +2,51 @@
 are not covered in other tests. It has a single material with the following
 nuclides:
 
-U-233: Only nuclide that has a Watt fission spectrum
+U233: Only nuclide that has a Watt fission spectrum
 
-H-2: Only nuclide that has an N-body phase space distribution, in this case for
+Am244: One of a few nuclides that has a Maxwell fission spectrum
+
+H2: Only nuclide that has an N-body phase space distribution, in this case for
 (n,2n)
 
-Na-23: Has an evaporation spectrum and also has reactions that have multiple
+Na23: Has an evaporation spectrum and also has reactions that have multiple
 angle-energy distributions, so it provides coverage for both of those
 situations.
 
-Ta-181: One of a few nuclides that has reactions with Kalbach-Mann distributions
+Ta181: One of a few nuclides that has reactions with Kalbach-Mann distributions
 that use linear-linear interpolation.
 
 """
 
-from tests.testing_harness import TestHarness
+import openmc
+import pytest
+
+from tests.testing_harness import PyAPITestHarness
 
 
-def test_energy_laws():
-    harness = TestHarness('statepoint.10.h5')
+@pytest.fixture
+def model():
+    model = openmc.model.Model()
+
+    m = openmc.Material()
+    m.set_density('g/cm3', 20.0)
+    m.add_nuclide('U233', 1.0)
+    m.add_nuclide('Am244', 1.0)
+    m.add_nuclide('H2', 1.0)
+    m.add_nuclide('Na23', 1.0)
+    m.add_nuclide('Ta181', 1.0)
+
+    s = openmc.Sphere(r=100.0, boundary_type='reflective')
+    c = openmc.Cell(fill=m, region=-s)
+    model.geometry = openmc.Geometry([c])
+
+    model.settings.batches = 10
+    model.settings.inactive = 5
+    model.settings.particles = 1000
+
+    return model
+
+
+def test_energy_laws(model):
+    harness = PyAPITestHarness('statepoint.10.h5', model)
     harness.main()

tests/regression_tests/filter_energyfun/inputs_true.dat

@@ -1,312 +1,21 @@
 <?xml version='1.0' encoding='utf-8'?>
 <geometry>
-  <cell fill="200" id="1" region="-6 34 -35" universe="0" />
-  <cell fill="201" id="2" region="-6 35 -36" universe="0" />
-  <cell id="3" material="8" region="-7 31 -32" universe="0" />
-  <cell id="4" material="9" region="-5 32 -33" universe="0" />
-  <cell id="5" material="12" region="-5 33 -34" universe="0" />
-  <cell id="6" material="11" region="-5 36 -37" universe="0" />
-  <cell id="7" material="10" region="-5 37 -38" universe="0" />
-  <cell id="8" material="7" region="-7 38 -39" universe="0" />
-  <cell id="9" material="9" region="6 -7 32 -38" universe="0" />
-  <cell id="10" material="5" region="7 -8 31 -39" universe="0" />
-  <cell id="11" material="6" region="5 -6 32 -34" universe="0" />
-  <cell id="12" material="7" region="5 -6 36 -38" universe="0" />
-  <cell id="21" material="1" region="-1" universe="1" />
-  <cell id="22" material="2" region="1 -2" universe="1" />
-  <cell id="23" material="3" region="2" universe="1" />
-  <cell id="24" material="3" region="-3" universe="2" />
-  <cell id="25" material="2" region="3 -4" universe="2" />
-  <cell id="26" material="3" region="4" universe="2" />
-  <cell id="27" material="1" region="-1" universe="3" />
-  <cell id="28" material="2" region="1 -2" universe="3" />
-  <cell id="29" material="4" region="2" universe="3" />
-  <cell id="30" material="4" region="-3" universe="4" />
-  <cell id="31" material="2" region="3 -4" universe="4" />
-  <cell id="32" material="4" region="4" universe="4" />
-  <cell id="50" material="3" region="34 -35" universe="5" />
-  <cell fill="100" id="60" region="34 -35" universe="6" />
-  <cell id="70" material="4" region="35 -36" universe="7" />
-  <cell fill="101" id="80" region="35 -36" universe="8" />
-  <lattice id="100" name="Fuel assembly (lower half)">
-    <pitch>1.26 1.26</pitch>
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <universes>
-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 
-1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 
-1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 
-1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 
-1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
-1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 
-1 1 1 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1 </universes>
-  </lattice>
-  <lattice id="101" name="Fuel assembly (upper half)">
-    <pitch>1.26 1.26</pitch>
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <universes>
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3 
-3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3 
-3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 </universes>
-  </lattice>
-  <lattice id="200" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5 
-5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 
-5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 
-5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 
-5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 </universes>
-  </lattice>
-  <lattice id="201" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
-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 
-7 7 7 7 7 7 7 8 8 8 8 8 8 8 7 7 7 7 7 7 7 
-7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 
-7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 
-7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 
-7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 </universes>
-  </lattice>
-  <surface coeffs="0.0 0.0 0.41" id="1" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.475" id="2" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.56" id="3" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.62" id="4" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 187.6" id="5" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 209.0" id="6" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 229.0" id="7" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="0.0 0.0 249.0" id="8" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="-229.0" id="31" type="z-plane" />
-  <surface coeffs="-199.0" id="32" type="z-plane" />
-  <surface coeffs="-193.0" id="33" type="z-plane" />
-  <surface coeffs="-183.0" id="34" type="z-plane" />
-  <surface coeffs="0.0" id="35" type="z-plane" />
-  <surface coeffs="183.0" id="36" type="z-plane" />
-  <surface coeffs="203.0" id="37" type="z-plane" />
-  <surface coeffs="215.0" id="38" type="z-plane" />
-  <surface boundary="vacuum" coeffs="223.0" id="39" type="z-plane" />
+  <cell id="1" material="1" region="-1" universe="1" />
+  <surface boundary="vacuum" coeffs="0.0 0.0 0.0 100.0" id="1" type="sphere" />
 </geometry>
 <?xml version='1.0' encoding='utf-8'?>
 <materials>
-  <material depletable="true" id="1" name="UOX fuel">
-    <density units="g/cm3" value="10.062" />
-    <nuclide ao="4.9476e-06" name="U234" />
-    <nuclide ao="0.00048218" name="U235" />
-    <nuclide ao="0.021504" name="U238" />
-    <nuclide ao="1.0801e-08" name="Xe135" />
-    <nuclide ao="0.045737" name="O16" />
-  </material>
-  <material depletable="true" id="2" name="Zircaloy">
-    <density units="g/cm3" value="5.77" />
-    <nuclide ao="0.5145" name="Zr90" />
-    <nuclide ao="0.1122" name="Zr91" />
-    <nuclide ao="0.1715" name="Zr92" />
-    <nuclide ao="0.1738" name="Zr94" />
-    <nuclide ao="0.028" name="Zr96" />
-    <nuclide ao="1e-07" name="Am241" />
-  </material>
-  <material id="3" name="Cold borated water">
-    <density units="atom/b-cm" value="0.07416" />
-    <nuclide ao="2.0" name="H1" />
-    <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="4" name="Hot borated water">
-    <density units="atom/b-cm" value="0.06614" />
-    <nuclide ao="2.0" name="H1" />
-    <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="5" name="Reactor pressure vessel steel">
-    <density units="g/cm3" value="7.9" />
-    <nuclide name="Fe54" wo="0.05437098" />
-    <nuclide name="Fe56" wo="0.88500663" />
-    <nuclide name="Fe57" wo="0.0208008" />
-    <nuclide name="Fe58" wo="0.00282159" />
-    <nuclide name="Ni58" wo="0.0067198" />
-    <nuclide name="Ni60" wo="0.0026776" />
-    <nuclide name="Mn55" wo="0.01" />
-    <nuclide name="Cr52" wo="0.002092475" />
-    <nuclide name="C0" wo="0.0025" />
-    <nuclide name="Cu63" wo="0.0013696" />
-  </material>
-  <material id="6" name="Lower radial reflector">
-    <density units="g/cm3" value="4.32" />
-    <nuclide name="H1" wo="0.0095661" />
-    <nuclide name="O16" wo="0.0759107" />
-    <nuclide name="B10" wo="3.08409e-05" />
-    <nuclide name="B11" wo="0.000140499" />
-    <nuclide name="Fe54" wo="0.035620772088" />
-    <nuclide name="Fe56" wo="0.579805982228" />
-    <nuclide name="Fe57" wo="0.01362750048" />
-    <nuclide name="Fe58" wo="0.001848545204" />
-    <nuclide name="Ni58" wo="0.055298376566" />
-    <nuclide name="Mn55" wo="0.018287" />
-    <nuclide name="Cr52" wo="0.145407678031" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="7" name="Upper radial reflector / Top plate region">
-    <density units="g/cm3" value="4.28" />
-    <nuclide name="H1" wo="0.0086117" />
-    <nuclide name="O16" wo="0.0683369" />
-    <nuclide name="B10" wo="2.77638e-05" />
-    <nuclide name="B11" wo="0.000126481" />
-    <nuclide name="Fe54" wo="0.035953677186" />
-    <nuclide name="Fe56" wo="0.585224740891" />
-    <nuclide name="Fe57" wo="0.01375486056" />
-    <nuclide name="Fe58" wo="0.001865821363" />
-    <nuclide name="Ni58" wo="0.055815129186" />
-    <nuclide name="Mn55" wo="0.0184579" />
-    <nuclide name="Cr52" wo="0.146766614995" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="8" name="Bottom plate region">
-    <density units="g/cm3" value="7.184" />
-    <nuclide name="H1" wo="0.0011505" />
-    <nuclide name="O16" wo="0.0091296" />
-    <nuclide name="B10" wo="3.70915e-06" />
-    <nuclide name="B11" wo="1.68974e-05" />
-    <nuclide name="Fe54" wo="0.03855611055" />
-    <nuclide name="Fe56" wo="0.627585036425" />
-    <nuclide name="Fe57" wo="0.014750478" />
-    <nuclide name="Fe58" wo="0.002000875025" />
-    <nuclide name="Ni58" wo="0.059855207342" />
-    <nuclide name="Mn55" wo="0.019794" />
-    <nuclide name="Cr52" wo="0.157390026871" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="9" name="Bottom nozzle region">
-    <density units="g/cm3" value="2.53" />
-    <nuclide name="H1" wo="0.0245014" />
-    <nuclide name="O16" wo="0.1944274" />
-    <nuclide name="B10" wo="7.89917e-05" />
-    <nuclide name="B11" wo="0.000359854" />
-    <nuclide name="Fe54" wo="0.030411411144" />
-    <nuclide name="Fe56" wo="0.495012237964" />
-    <nuclide name="Fe57" wo="0.01163454624" />
-    <nuclide name="Fe58" wo="0.001578204652" />
-    <nuclide name="Ni58" wo="0.047211231662" />
-    <nuclide name="Mn55" wo="0.0156126" />
-    <nuclide name="Cr52" wo="0.124142524198" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="10" name="Top nozzle region">
-    <density units="g/cm3" value="1.746" />
-    <nuclide name="H1" wo="0.035887" />
-    <nuclide name="O16" wo="0.2847761" />
-    <nuclide name="B10" wo="0.000115699" />
-    <nuclide name="B11" wo="0.000527075" />
-    <nuclide name="Fe54" wo="0.02644016154" />
-    <nuclide name="Fe56" wo="0.43037146399" />
-    <nuclide name="Fe57" wo="0.0101152584" />
-    <nuclide name="Fe58" wo="0.00137211607" />
-    <nuclide name="Ni58" wo="0.04104621835" />
-    <nuclide name="Mn55" wo="0.0135739" />
-    <nuclide name="Cr52" wo="0.107931450781" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="11" name="Top of fuel assemblies">
-    <density units="g/cm3" value="3.044" />
-    <nuclide name="H1" wo="0.0162913" />
-    <nuclide name="O16" wo="0.1292776" />
-    <nuclide name="B10" wo="5.25228e-05" />
-    <nuclide name="B11" wo="0.000239272" />
-    <nuclide name="Zr90" wo="0.43313403903" />
-    <nuclide name="Zr91" wo="0.09549277374" />
-    <nuclide name="Zr92" wo="0.14759527104" />
-    <nuclide name="Zr94" wo="0.15280552077" />
-    <nuclide name="Zr96" wo="0.02511169542" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="12" name="Bottom of fuel assemblies">
-    <density units="g/cm3" value="1.762" />
-    <nuclide name="H1" wo="0.0292856" />
-    <nuclide name="O16" wo="0.2323919" />
-    <nuclide name="B10" wo="9.44159e-05" />
-    <nuclide name="B11" wo="0.00043012" />
-    <nuclide name="Zr90" wo="0.3741373658" />
-    <nuclide name="Zr91" wo="0.0824858164" />
-    <nuclide name="Zr92" wo="0.1274914944" />
-    <nuclide name="Zr94" wo="0.1319920622" />
-    <nuclide name="Zr96" wo="0.0216912612" />
-    <sab name="c_H_in_H2O" />
+  <material depletable="true" id="1">
+    <density units="g/cm3" value="10.0" />
+    <nuclide ao="1.0" name="Am241" />
   </material>
 </materials>
 <?xml version='1.0' encoding='utf-8'?>
 <settings>
   <run_mode>eigenvalue</run_mode>
-  <particles>100</particles>
-  <batches>10</batches>
-  <inactive>5</inactive>
-  <source strength="1.0">
-    <space type="box">
-      <parameters>-160 -160 -183 160 160 183</parameters>
-    </space>
-  </source>
+  <particles>1000</particles>
+  <batches>5</batches>
+  <inactive>0</inactive>
 </settings>
 <?xml version='1.0' encoding='utf-8'?>
 <tallies>

tests/regression_tests/filter_energyfun/results_true.dat

@@ -1,2 +1,2 @@
    energyfunction nuclide                    score     mean  std. dev.
-0  d2effa26cb3cf2   Am241  ((n,gamma) / (n,gamma)) 1.00e-01   9.97e-03
+0  d2effa26cb3cf2   Am241  ((n,gamma) / (n,gamma)) 1.74e-01   3.55e-03

tests/regression_tests/filter_energyfun/test.py

@@ -1,36 +1,51 @@
 import openmc
+import pytest
 
 from tests.testing_harness import PyAPITestHarness
 
 
+@pytest.fixture
+def model():
+    model = openmc.model.Model()
+
+    m = openmc.Material()
+    m.set_density('g/cm3', 10.0)
+    m.add_nuclide('Am241', 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])
+
+    model.settings.batches = 5
+    model.settings.inactive = 0
+    model.settings.particles = 1000
+
+    # Define Am242m / Am242 branching ratio from ENDF/B-VII.1 data.
+    x = [1e-5, 3.69e-1, 1e3, 1e5, 6e5, 1e6, 2e6, 4e6, 3e7]
+    y = [0.1, 0.1, 0.1333, 0.158, 0.18467, 0.25618, 0.4297, 0.48, 0.48]
+
+    # Make an EnergyFunctionFilter directly from the x and y lists.
+    filt1 = openmc.EnergyFunctionFilter(x, y)
+
+    # Also make a filter with the .from_tabulated1d constructor.  Make sure
+    # the filters are identical.
+    tab1d = openmc.data.Tabulated1D(x, y)
+    filt2 = openmc.EnergyFunctionFilter.from_tabulated1d(tab1d)
+    assert filt1 == filt2, 'Error with the .from_tabulated1d constructor'
+
+    # Make tallies
+    tallies = [openmc.Tally(), openmc.Tally()]
+    for t in tallies:
+        t.scores = ['(n,gamma)']
+        t.nuclides = ['Am241']
+    tallies[1].filters = [filt1]
+    model.tallies.extend(tallies)
+
+    return model
+
+
 class FilterEnergyFunHarness(PyAPITestHarness):
-    def __init__(self, *args, **kwargs):
-        super().__init__(*args, **kwargs)
-
-        # Add Am241 to the fuel.
-        self._model.materials[1].add_nuclide('Am241', 1e-7)
-
-        # Define Am242m / Am242 branching ratio from ENDF/B-VII.1 data.
-        x = [1e-5, 3.69e-1, 1e3, 1e5, 6e5, 1e6, 2e6, 4e6, 3e7]
-        y = [0.1, 0.1, 0.1333, 0.158, 0.18467, 0.25618, 0.4297, 0.48, 0.48]
-
-        # Make an EnergyFunctionFilter directly from the x and y lists.
-        filt1 = openmc.EnergyFunctionFilter(x, y)
-
-        # Also make a filter with the .from_tabulated1d constructor.  Make sure
-        # the filters are identical.
-        tab1d = openmc.data.Tabulated1D(x, y)
-        filt2 = openmc.EnergyFunctionFilter.from_tabulated1d(tab1d)
-        assert filt1 == filt2, 'Error with the .from_tabulated1d constructor'
-
-        # Make tallies.
-        tallies = [openmc.Tally(1), openmc.Tally(2)]
-        for t in tallies:
-            t.scores = ['(n,gamma)']
-            t.nuclides = ['Am241']
-        tallies[1].filters = [filt1]
-        self._model.tallies = tallies
-
     def _get_results(self):
         # Read the statepoint file.
         sp = openmc.StatePoint(self._sp_name)
@@ -42,6 +57,6 @@ class FilterEnergyFunHarness(PyAPITestHarness):
         return br_tally.get_pandas_dataframe().to_string() + '\n'
 
 
-def test_filter_energyfun():
-    harness = FilterEnergyFunHarness('statepoint.10.h5')
+def test_filter_energyfun(model):
+    harness = FilterEnergyFunHarness('statepoint.5.h5', model)
     harness.main()

tests/regression_tests/filter_mesh/inputs_true.dat

@@ -1,333 +1,57 @@
 <?xml version='1.0' encoding='utf-8'?>
 <geometry>
-  <cell fill="200" id="1" region="-6 34 -35" universe="0" />
-  <cell fill="201" id="2" region="-6 35 -36" universe="0" />
-  <cell id="3" material="8" region="-7 31 -32" universe="0" />
-  <cell id="4" material="9" region="-5 32 -33" universe="0" />
-  <cell id="5" material="12" region="-5 33 -34" universe="0" />
-  <cell id="6" material="11" region="-5 36 -37" universe="0" />
-  <cell id="7" material="10" region="-5 37 -38" universe="0" />
-  <cell id="8" material="7" region="-7 38 -39" universe="0" />
-  <cell id="9" material="9" region="6 -7 32 -38" universe="0" />
-  <cell id="10" material="5" region="7 -8 31 -39" universe="0" />
-  <cell id="11" material="6" region="5 -6 32 -34" universe="0" />
-  <cell id="12" material="7" region="5 -6 36 -38" universe="0" />
-  <cell id="21" material="1" region="-1" universe="1" />
-  <cell id="22" material="2" region="1 -2" universe="1" />
-  <cell id="23" material="3" region="2" universe="1" />
-  <cell id="24" material="3" region="-3" universe="2" />
-  <cell id="25" material="2" region="3 -4" universe="2" />
-  <cell id="26" material="3" region="4" universe="2" />
-  <cell id="27" material="1" region="-1" universe="3" />
-  <cell id="28" material="2" region="1 -2" universe="3" />
-  <cell id="29" material="4" region="2" universe="3" />
-  <cell id="30" material="4" region="-3" universe="4" />
-  <cell id="31" material="2" region="3 -4" universe="4" />
-  <cell id="32" material="4" region="4" universe="4" />
-  <cell id="50" material="3" region="34 -35" universe="5" />
-  <cell fill="100" id="60" region="34 -35" universe="6" />
-  <cell id="70" material="4" region="35 -36" universe="7" />
-  <cell fill="101" id="80" region="35 -36" universe="8" />
-  <lattice id="100" name="Fuel assembly (lower half)">
-    <pitch>1.26 1.26</pitch>
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <universes>
-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 
-1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 
-1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 
-1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 
-1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
-1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 
-1 1 1 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1 </universes>
-  </lattice>
-  <lattice id="101" name="Fuel assembly (upper half)">
-    <pitch>1.26 1.26</pitch>
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <universes>
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3 
-3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3 
-3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 </universes>
-  </lattice>
-  <lattice id="200" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5 
-5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 
-5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 
-5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 
-5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 </universes>
-  </lattice>
-  <lattice id="201" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
-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 
-7 7 7 7 7 7 7 8 8 8 8 8 8 8 7 7 7 7 7 7 7 
-7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 
-7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 
-7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 
-7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 </universes>
-  </lattice>
-  <surface coeffs="0.0 0.0 0.41" id="1" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.475" id="2" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.56" id="3" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.62" id="4" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 187.6" id="5" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 209.0" id="6" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 229.0" id="7" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="0.0 0.0 249.0" id="8" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="-229.0" id="31" type="z-plane" />
-  <surface coeffs="-199.0" id="32" type="z-plane" />
-  <surface coeffs="-193.0" id="33" type="z-plane" />
-  <surface coeffs="-183.0" id="34" type="z-plane" />
-  <surface coeffs="0.0" id="35" type="z-plane" />
-  <surface coeffs="183.0" id="36" type="z-plane" />
-  <surface coeffs="203.0" id="37" type="z-plane" />
-  <surface coeffs="215.0" id="38" type="z-plane" />
-  <surface boundary="vacuum" coeffs="223.0" id="39" type="z-plane" />
+  <cell id="1" material="1" region="1 -2 3 -4 10 -9" universe="1" />
+  <cell id="2" material="2" region="~(1 -2 3 -4) (5 -6 7 -8) 10 -9" universe="1" />
+  <surface coeffs="-5.0" id="1" name="minimum x" type="x-plane" />
+  <surface coeffs="5.0" id="2" name="maximum x" type="x-plane" />
+  <surface coeffs="-5.0" id="3" name="minimum y" type="y-plane" />
+  <surface coeffs="5.0" id="4" name="maximum y" type="y-plane" />
+  <surface boundary="reflective" coeffs="-10.0" id="5" name="minimum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="10.0" id="6" name="maximum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="-10.0" id="7" name="minimum y" type="y-plane" />
+  <surface boundary="reflective" coeffs="10.0" id="8" name="maximum y" type="y-plane" />
+  <surface boundary="vacuum" coeffs="10.0" id="9" type="z-plane" />
+  <surface boundary="vacuum" coeffs="-10.0" id="10" type="z-plane" />
 </geometry>
 <?xml version='1.0' encoding='utf-8'?>
 <materials>
-  <material depletable="true" id="1" name="UOX fuel">
-    <density units="g/cm3" value="10.062" />
-    <nuclide ao="4.9476e-06" name="U234" />
-    <nuclide ao="0.00048218" name="U235" />
-    <nuclide ao="0.021504" name="U238" />
-    <nuclide ao="1.0801e-08" name="Xe135" />
-    <nuclide ao="0.045737" name="O16" />
+  <material depletable="true" id="1">
+    <density units="g/cm3" value="10.0" />
+    <nuclide ao="1.0" name="U235" />
   </material>
-  <material id="2" name="Zircaloy">
-    <density units="g/cm3" value="5.77" />
-    <nuclide ao="0.5145" name="Zr90" />
-    <nuclide ao="0.1122" name="Zr91" />
-    <nuclide ao="0.1715" name="Zr92" />
-    <nuclide ao="0.1738" name="Zr94" />
-    <nuclide ao="0.028" name="Zr96" />
-  </material>
-  <material id="3" name="Cold borated water">
-    <density units="atom/b-cm" value="0.07416" />
-    <nuclide ao="2.0" name="H1" />
-    <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="4" name="Hot borated water">
-    <density units="atom/b-cm" value="0.06614" />
-    <nuclide ao="2.0" name="H1" />
-    <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="5" name="Reactor pressure vessel steel">
-    <density units="g/cm3" value="7.9" />
-    <nuclide name="Fe54" wo="0.05437098" />
-    <nuclide name="Fe56" wo="0.88500663" />
-    <nuclide name="Fe57" wo="0.0208008" />
-    <nuclide name="Fe58" wo="0.00282159" />
-    <nuclide name="Ni58" wo="0.0067198" />
-    <nuclide name="Ni60" wo="0.0026776" />
-    <nuclide name="Mn55" wo="0.01" />
-    <nuclide name="Cr52" wo="0.002092475" />
-    <nuclide name="C0" wo="0.0025" />
-    <nuclide name="Cu63" wo="0.0013696" />
-  </material>
-  <material id="6" name="Lower radial reflector">
-    <density units="g/cm3" value="4.32" />
-    <nuclide name="H1" wo="0.0095661" />
-    <nuclide name="O16" wo="0.0759107" />
-    <nuclide name="B10" wo="3.08409e-05" />
-    <nuclide name="B11" wo="0.000140499" />
-    <nuclide name="Fe54" wo="0.035620772088" />
-    <nuclide name="Fe56" wo="0.579805982228" />
-    <nuclide name="Fe57" wo="0.01362750048" />
-    <nuclide name="Fe58" wo="0.001848545204" />
-    <nuclide name="Ni58" wo="0.055298376566" />
-    <nuclide name="Mn55" wo="0.018287" />
-    <nuclide name="Cr52" wo="0.145407678031" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="7" name="Upper radial reflector / Top plate region">
-    <density units="g/cm3" value="4.28" />
-    <nuclide name="H1" wo="0.0086117" />
-    <nuclide name="O16" wo="0.0683369" />
-    <nuclide name="B10" wo="2.77638e-05" />
-    <nuclide name="B11" wo="0.000126481" />
-    <nuclide name="Fe54" wo="0.035953677186" />
-    <nuclide name="Fe56" wo="0.585224740891" />
-    <nuclide name="Fe57" wo="0.01375486056" />
-    <nuclide name="Fe58" wo="0.001865821363" />
-    <nuclide name="Ni58" wo="0.055815129186" />
-    <nuclide name="Mn55" wo="0.0184579" />
-    <nuclide name="Cr52" wo="0.146766614995" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="8" name="Bottom plate region">
-    <density units="g/cm3" value="7.184" />
-    <nuclide name="H1" wo="0.0011505" />
-    <nuclide name="O16" wo="0.0091296" />
-    <nuclide name="B10" wo="3.70915e-06" />
-    <nuclide name="B11" wo="1.68974e-05" />
-    <nuclide name="Fe54" wo="0.03855611055" />
-    <nuclide name="Fe56" wo="0.627585036425" />
-    <nuclide name="Fe57" wo="0.014750478" />
-    <nuclide name="Fe58" wo="0.002000875025" />
-    <nuclide name="Ni58" wo="0.059855207342" />
-    <nuclide name="Mn55" wo="0.019794" />
-    <nuclide name="Cr52" wo="0.157390026871" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="9" name="Bottom nozzle region">
-    <density units="g/cm3" value="2.53" />
-    <nuclide name="H1" wo="0.0245014" />
-    <nuclide name="O16" wo="0.1944274" />
-    <nuclide name="B10" wo="7.89917e-05" />
-    <nuclide name="B11" wo="0.000359854" />
-    <nuclide name="Fe54" wo="0.030411411144" />
-    <nuclide name="Fe56" wo="0.495012237964" />
-    <nuclide name="Fe57" wo="0.01163454624" />
-    <nuclide name="Fe58" wo="0.001578204652" />
-    <nuclide name="Ni58" wo="0.047211231662" />
-    <nuclide name="Mn55" wo="0.0156126" />
-    <nuclide name="Cr52" wo="0.124142524198" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="10" name="Top nozzle region">
-    <density units="g/cm3" value="1.746" />
-    <nuclide name="H1" wo="0.035887" />
-    <nuclide name="O16" wo="0.2847761" />
-    <nuclide name="B10" wo="0.000115699" />
-    <nuclide name="B11" wo="0.000527075" />
-    <nuclide name="Fe54" wo="0.02644016154" />
-    <nuclide name="Fe56" wo="0.43037146399" />
-    <nuclide name="Fe57" wo="0.0101152584" />
-    <nuclide name="Fe58" wo="0.00137211607" />
-    <nuclide name="Ni58" wo="0.04104621835" />
-    <nuclide name="Mn55" wo="0.0135739" />
-    <nuclide name="Cr52" wo="0.107931450781" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="11" name="Top of fuel assemblies">
-    <density units="g/cm3" value="3.044" />
-    <nuclide name="H1" wo="0.0162913" />
-    <nuclide name="O16" wo="0.1292776" />
-    <nuclide name="B10" wo="5.25228e-05" />
-    <nuclide name="B11" wo="0.000239272" />
-    <nuclide name="Zr90" wo="0.43313403903" />
-    <nuclide name="Zr91" wo="0.09549277374" />
-    <nuclide name="Zr92" wo="0.14759527104" />
-    <nuclide name="Zr94" wo="0.15280552077" />
-    <nuclide name="Zr96" wo="0.02511169542" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="12" name="Bottom of fuel assemblies">
-    <density units="g/cm3" value="1.762" />
-    <nuclide name="H1" wo="0.0292856" />
-    <nuclide name="O16" wo="0.2323919" />
-    <nuclide name="B10" wo="9.44159e-05" />
-    <nuclide name="B11" wo="0.00043012" />
-    <nuclide name="Zr90" wo="0.3741373658" />
-    <nuclide name="Zr91" wo="0.0824858164" />
-    <nuclide name="Zr92" wo="0.1274914944" />
-    <nuclide name="Zr94" wo="0.1319920622" />
-    <nuclide name="Zr96" wo="0.0216912612" />
-    <sab name="c_H_in_H2O" />
+  <material id="2">
+    <density units="g/cm3" value="1.0" />
+    <nuclide ao="1.0" name="Zr90" />
   </material>
 </materials>
 <?xml version='1.0' encoding='utf-8'?>
 <settings>
   <run_mode>eigenvalue</run_mode>
-  <particles>100</particles>
-  <batches>10</batches>
-  <inactive>5</inactive>
-  <source strength="1.0">
-    <space type="box">
-      <parameters>-160 -160 -183 160 160 183</parameters>
-    </space>
-  </source>
+  <particles>1000</particles>
+  <batches>5</batches>
+  <inactive>0</inactive>
 </settings>
 <?xml version='1.0' encoding='utf-8'?>
 <tallies>
   <mesh id="1">
-    <dimension>17</dimension>
-    <lower_left>-182.07</lower_left>
-    <upper_right>182.07</upper_right>
+    <dimension>5</dimension>
+    <lower_left>-7.5</lower_left>
+    <upper_right>7.5</upper_right>
   </mesh>
   <mesh id="2">
-    <dimension>17 17</dimension>
-    <lower_left>-182.07 -182.07</lower_left>
-    <upper_right>182.07 182.07</upper_right>
+    <dimension>5 5</dimension>
+    <lower_left>-7.5 -7.5</lower_left>
+    <upper_right>7.5 7.5</upper_right>
   </mesh>
   <mesh id="3">
-    <dimension>17 17 17</dimension>
-    <lower_left>-182.07 -182.07 -183.0</lower_left>
-    <upper_right>182.07 182.07 183.0</upper_right>
+    <dimension>5 5 5</dimension>
+    <lower_left>-7.5 -7.5 -7.5</lower_left>
+    <upper_right>7.5 7.5 7.5</upper_right>
   </mesh>
   <mesh id="4" type="rectilinear">
-    <x_grid>-182.07 -160.65 -139.23 -117.81 -96.39 -74.97 -53.55000000000001 -32.129999999999995 -10.710000000000008 10.70999999999998 32.129999999999995 53.54999999999998 74.96999999999997 96.38999999999999 117.81 139.22999999999996 160.64999999999998 182.07</x_grid>
-    <y_grid>-182.07 -160.65 -139.23 -117.81 -96.39 -74.97 -53.55000000000001 -32.129999999999995 -10.710000000000008 10.70999999999998 32.129999999999995 53.54999999999998 74.96999999999997 96.38999999999999 117.81 139.22999999999996 160.64999999999998 182.07</y_grid>
-    <z_grid>1.0 1.683624003879018 2.8345897864376153 4.772383405596668 8.034899257376447 13.52774925846868 22.77564337001445 38.34561988154435 64.55960607618856 108.69410247084474 182.99999999999991</z_grid>
+    <x_grid>-7.5 -6.617647058823529 -5.735294117647059 -4.852941176470589 -3.9705882352941178 -3.0882352941176467 -2.2058823529411766 -1.3235294117647065 -0.4411764705882355 0.4411764705882355 1.3235294117647065 2.2058823529411757 3.0882352941176467 3.9705882352941178 4.852941176470587 5.735294117647058 6.617647058823529 7.5</x_grid>
+    <y_grid>-7.5 -6.617647058823529 -5.735294117647059 -4.852941176470589 -3.9705882352941178 -3.0882352941176467 -2.2058823529411766 -1.3235294117647065 -0.4411764705882355 0.4411764705882355 1.3235294117647065 2.2058823529411757 3.0882352941176467 3.9705882352941178 4.852941176470587 5.735294117647058 6.617647058823529 7.5</y_grid>
+    <z_grid>1.0 1.223224374241637 1.4962778697388448 1.8302835609029084 2.2388474634702153 2.7386127875258306 3.3499379133114306 4.09772570775871 5.012437964687018 6.131336292779302 7.500000000000001</z_grid>
   </mesh>
   <filter id="1" type="mesh">
     <bins>1</bins>
@@ -353,35 +77,35 @@
   <filter id="8" type="meshsurface">
     <bins>4</bins>
   </filter>
-  <tally id="1" name="tally 1">
+  <tally id="1">
     <filters>1</filters>
     <scores>total</scores>
   </tally>
-  <tally id="2" name="tally 2">
+  <tally id="2">
     <filters>5</filters>
     <scores>current</scores>
   </tally>
-  <tally id="3" name="tally 3">
+  <tally id="3">
     <filters>2</filters>
     <scores>total</scores>
   </tally>
-  <tally id="4" name="tally 4">
+  <tally id="4">
     <filters>6</filters>
     <scores>current</scores>
   </tally>
-  <tally id="5" name="tally 5">
+  <tally id="5">
     <filters>3</filters>
     <scores>total</scores>
   </tally>
-  <tally id="6" name="tally 6">
+  <tally id="6">
     <filters>7</filters>
     <scores>current</scores>
   </tally>
-  <tally id="7" name="tally 7">
+  <tally id="7">
     <filters>4</filters>
     <scores>total</scores>
   </tally>
-  <tally id="8" name="tally 8">
+  <tally id="8">
     <filters>8</filters>
     <scores>current</scores>
   </tally>

tests/regression_tests/filter_mesh/results_true.dat

@@ -1 +1 @@
-35f04a6f062ef64116ef4eb0e9b803cd44cff7e185e2b53c9174afad8a26ca1a436ca9b800d6a228e006a9129f4536d7dce289d7a11cd56c6949d71d6a201b31
+c3560155c2f713e5e2ad84451ddcd40484942faf94e2829db77df9b648ea880b3fba35c2a80dd1502e1ba62843e19e746638b2fe4961bde4ded3ce98624a2447

tests/regression_tests/filter_mesh/test.py

@@ -1,87 +1,84 @@
 import numpy as np
 
 import openmc
+import pytest
 
 from tests.testing_harness import HashedPyAPITestHarness
 
 
-class FilterMeshTestHarness(HashedPyAPITestHarness):
-    def __init__(self, *args, **kwargs):
-        super().__init__(*args, **kwargs)
+@pytest.fixture
+def model():
+    model = openmc.model.Model()
 
-        # Initialize Meshes
-        mesh_1d = openmc.RegularMesh(mesh_id=1)
-        mesh_1d.dimension = [17]
-        mesh_1d.lower_left = [-182.07]
-        mesh_1d.upper_right = [182.07]
+    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])
 
-        mesh_2d = openmc.RegularMesh(mesh_id=2)
-        mesh_2d.dimension = [17, 17]
-        mesh_2d.lower_left = [-182.07, -182.07]
-        mesh_2d.upper_right = [182.07, 182.07]
+    box1 = openmc.model.rectangular_prism(10.0, 10.0)
+    box2 = openmc.model.rectangular_prism(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])
 
-        mesh_3d = openmc.RegularMesh(mesh_id=3)
-        mesh_3d.dimension = [17, 17, 17]
-        mesh_3d.lower_left = [-182.07, -182.07, -183.00]
-        mesh_3d.upper_right = [182.07, 182.07, 183.00]
+    model.settings.batches = 5
+    model.settings.inactive = 0
+    model.settings.particles = 1000
 
-        recti_mesh = openmc.RectilinearMesh(mesh_id=4)
-        recti_mesh.x_grid = np.linspace(-182.07, 182.07, 18)
-        recti_mesh.y_grid = np.linspace(-182.07, 182.07, 18)
-        recti_mesh.z_grid = np.logspace(0, np.log10(183), 11)
+    # Create meshes
+    mesh_1d = openmc.RegularMesh()
+    mesh_1d.dimension = [5]
+    mesh_1d.lower_left = [-7.5]
+    mesh_1d.upper_right = [7.5]
 
-        # Initialize the filters
-        mesh_1d_filter = openmc.MeshFilter(mesh_1d)
-        mesh_2d_filter = openmc.MeshFilter(mesh_2d)
-        mesh_3d_filter = openmc.MeshFilter(mesh_3d)
-        recti_mesh_filter = openmc.MeshFilter(recti_mesh)
-        meshsurf_1d_filter = openmc.MeshSurfaceFilter(mesh_1d)
-        meshsurf_2d_filter = openmc.MeshSurfaceFilter(mesh_2d)
-        meshsurf_3d_filter = openmc.MeshSurfaceFilter(mesh_3d)
-        recti_meshsurf_filter = openmc.MeshSurfaceFilter(recti_mesh)
+    mesh_2d = openmc.RegularMesh()
+    mesh_2d.dimension = [5, 5]
+    mesh_2d.lower_left = [-7.5, -7.5]
+    mesh_2d.upper_right = [7.5, 7.5]
 
-        # Initialized the tallies
-        tally = openmc.Tally(name='tally 1')
-        tally.filters = [mesh_1d_filter]
+    mesh_3d = openmc.RegularMesh()
+    mesh_3d.dimension = [5, 5, 5]
+    mesh_3d.lower_left = [-7.5, -7.5, -7.5]
+    mesh_3d.upper_right = [7.5, 7.5, 7.5]
+
+    recti_mesh = openmc.RectilinearMesh()
+    recti_mesh.x_grid = np.linspace(-7.5, 7.5, 18)
+    recti_mesh.y_grid = np.linspace(-7.5, 7.5, 18)
+    recti_mesh.z_grid = np.logspace(0, np.log10(7.5), 11)
+
+    # Create filters
+    reg_filters = [
+        openmc.MeshFilter(mesh_1d),
+        openmc.MeshFilter(mesh_2d),
+        openmc.MeshFilter(mesh_3d),
+        openmc.MeshFilter(recti_mesh)
+    ]
+    surf_filters = [
+        openmc.MeshSurfaceFilter(mesh_1d),
+        openmc.MeshSurfaceFilter(mesh_2d),
+        openmc.MeshSurfaceFilter(mesh_3d),
+        openmc.MeshSurfaceFilter(recti_mesh)
+    ]
+
+    # Create tallies
+    for f1, f2 in zip(reg_filters, surf_filters):
+        tally = openmc.Tally()
+        tally.filters = [f1]
         tally.scores = ['total']
-        self._model.tallies.append(tally)
-
-        tally = openmc.Tally(name='tally 2')
-        tally.filters = [meshsurf_1d_filter]
+        model.tallies.append(tally)
+        tally = openmc.Tally()
+        tally.filters = [f2]
         tally.scores = ['current']
-        self._model.tallies.append(tally)
+        model.tallies.append(tally)
 
-        tally = openmc.Tally(name='tally 3')
-        tally.filters = [mesh_2d_filter]
-        tally.scores = ['total']
-        self._model.tallies.append(tally)
-
-        tally = openmc.Tally(name='tally 4')
-        tally.filters = [meshsurf_2d_filter]
-        tally.scores = ['current']
-        self._model.tallies.append(tally)
-
-        tally = openmc.Tally(name='tally 5')
-        tally.filters = [mesh_3d_filter]
-        tally.scores = ['total']
-        self._model.tallies.append(tally)
-
-        tally = openmc.Tally(name='tally 6')
-        tally.filters = [meshsurf_3d_filter]
-        tally.scores = ['current']
-        self._model.tallies.append(tally)
-
-        tally = openmc.Tally(name='tally 7')
-        tally.filters = [recti_mesh_filter]
-        tally.scores = ['total']
-        self._model.tallies.append(tally)
-
-        tally = openmc.Tally(name='tally 8')
-        tally.filters = [recti_meshsurf_filter]
-        tally.scores = ['current']
-        self._model.tallies.append(tally)
+    return model
 
 
-def test_filter_mesh():
-    harness = FilterMeshTestHarness('statepoint.10.h5')
+def test_filter_mesh(model):
+    harness = HashedPyAPITestHarness('statepoint.5.h5', model)
     harness.main()

tests/regression_tests/lattice_multiple/geometry.xml

@@ -1,181 +0,0 @@
-<?xml version="1.0"?>
-<geometry>
-
-  <surface id="1" type="z-cylinder" coeffs="0. 0. 0.41" />
-  <surface id="2" type="z-cylinder" coeffs="0. 0. 0.475" />
-  <surface id="3" type="z-cylinder" coeffs="0. 0. 0.56" />
-  <surface id="4" type="z-cylinder" coeffs="0. 0. 0.62" />
-  <surface id="5" type="z-cylinder" coeffs="0. 0. 187.6" />
-  <surface id="6" type="z-cylinder" coeffs="0. 0. 209.0" />
-  <surface id="7" type="z-cylinder" coeffs="0. 0. 229.0" />
-  <surface id="8" type="z-cylinder" coeffs="0. 0. 249.0" boundary="vacuum" />
-
-  <surface id="31" type="z-plane" coeffs="-229.0" boundary="vacuum" />
-  <surface id="32" type="z-plane" coeffs="-199.0" />
-  <surface id="33" type="z-plane" coeffs="-193.0" />
-  <surface id="34" type="z-plane" coeffs="-183.0" />
-  <surface id="35" type="z-plane" coeffs="0.0" />
-  <surface id="36" type="z-plane" coeffs="183.0" />
-  <surface id="37" type="z-plane" coeffs="203.0" />
-  <surface id="38" type="z-plane" coeffs="215.0" />
-  <surface id="39" type="z-plane" coeffs="223.0" boundary="vacuum" />
-
-  <!-- All geometry on base universe -->
-  <cell id="1"  fill="200"    region="  -6 34 -35" /> <!-- Lower core -->
-  <cell id="2"  fill="201"    region="  -6 35 -36" /> <!-- Upper core -->
-  <cell id="3"  material="8"  region="  -7 31 -32" /> <!-- Lower core plate region -->
-  <cell id="4"  material="9"  region="  -5 32 -33" /> <!-- Bottom nozzle region -->
-  <cell id="5"  material="12" region="  -5 33 -34" /> <!-- Bottom FA region -->
-  <cell id="6"  material="11" region="  -5 36 -37" /> <!-- Top FA region -->
-  <cell id="7"  material="10" region="  -5 37 -38" /> <!-- Top nozzle region -->
-  <cell id="8"  material="7"  region="  -7 38 -39" /> <!-- Upper plate region -->
-  <cell id="9"  material="4"  region="6 -7 32 -38" /> <!-- Downcomer -->
-  <cell id="10" material="5"  region="7 -8 31 -39" /> <!-- RPV -->
-  <cell id="11" material="6"  region="5 -6 32 -34" /> <!-- Bottom of radial reflector -->
-  <cell id="12" material="7"  region="5 -6 36 -38" /> <!-- Top of radial reflector -->
-
-  <!-- Fuel pin, cladding, cold water -->
-  <cell id="21" universe="1" material="1" region="-1"   />
-  <cell id="22" universe="1" material="2" region="1 -2" />
-  <cell id="23" universe="1" material="3" region="2"    />
-
-  <!-- Instrumentation guide tube -->
-  <cell id="24" universe="2" material="3" region="-3"   />
-  <cell id="25" universe="2" material="2" region="3 -4" />
-  <cell id="26" universe="2" material="3" region="4"    />
-
-  <!-- Fuel pin, cladding, hot water -->
-  <cell id="27" universe="3" material="1" region="-1"   />
-  <cell id="28" universe="3" material="2" region="1 -2" />
-  <cell id="29" universe="3" material="4" region="2"    />
-
-  <!-- Instrumentation guide tube -->
-  <cell id="30" universe="4" material="4" region="-3"   />
-  <cell id="31" universe="4" material="2" region="3 -4" />
-  <cell id="32" universe="4" material="4" region="4"    />
-
-  <!-- cell for water assembly (cold) -->
-  <cell id="50" universe="5" material="4" region="34 -35" />
-
-  <!-- containing cell for fuel assembly -->
-  <cell id="60" universe="6" fill="100"   region="34 -35" />
-
-  <!-- cell for water assembly (hot) -->
-  <cell id="70" universe="7" material="3" region="35 -36" />
-
-  <!-- containing cell for fuel assembly -->
-  <cell id="80" universe="8" fill="101"   region="35 -36" />
-
-  <!-- Fuel Assembly (Lower Half) -->
-  <lattice id="100">
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <pitch>1.26 1.26</pitch>
-    <universes>
-      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
-      1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1
-      1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1
-      1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
-      1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1
-      1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1
-      1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1
-      1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
-      1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1
-      1 1 1 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1
-    </universes>
-  </lattice>
-
-  <!-- Fuel Assembly (Upper Half) -->
-  <lattice id="101">
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <pitch>1.26 1.26</pitch>
-    <universes>
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3
-      3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3
-      3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-    </universes>
-  </lattice>
-
-  <!-- Core Lattice (Lower Half) -->
-  <lattice id="200">
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <pitch>21.42 21.42</pitch>
-    <universes>
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5
-      5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5
-      5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5
-      5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5
-      5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-    </universes>
-  </lattice>
-
-  <!-- Core Lattice (Upper Half) -->
-  <lattice id="201">
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <pitch>21.42 21.42</pitch>
-    <universes>
-      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
-      7 7 7 7 7 7 7 8 8 8 8 8 8 8 7 7 7 7 7 7 7
-      7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7
-      7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7
-      7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7
-      7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7
-    </universes>
-  </lattice>
-
-</geometry>

tests/regression_tests/lattice_multiple/inputs_true.dat

@@ -0,0 +1,53 @@
+<?xml version='1.0' encoding='utf-8'?>
+<geometry>
+  <cell id="1" material="1" region="-1" universe="1" />
+  <cell id="2" material="2" region="1" universe="1" />
+  <cell id="3" material="1" region="-2" universe="2" />
+  <cell id="4" material="2" region="2" universe="2" />
+  <cell fill="3" id="5" universe="4" />
+  <cell fill="5" id="6" region="3 -4 5 -6" universe="6" />
+  <lattice id="3">
+    <pitch>1.2 1.2</pitch>
+    <outer>1</outer>
+    <dimension>2 2</dimension>
+    <lower_left>-1.2 -1.2</lower_left>
+    <universes>
+2 1 
+1 1 </universes>
+  </lattice>
+  <lattice id="5">
+    <pitch>2.4 2.4</pitch>
+    <dimension>2 2</dimension>
+    <lower_left>-2.4 -2.4</lower_left>
+    <universes>
+4 4 
+4 4 </universes>
+  </lattice>
+  <surface coeffs="0.0 0.0 0.4" id="1" type="z-cylinder" />
+  <surface coeffs="0.0 0.0 0.5" id="2" type="z-cylinder" />
+  <surface boundary="reflective" coeffs="-2.4" id="3" name="minimum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="2.4" id="4" name="maximum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="-2.4" id="5" name="minimum y" type="y-plane" />
+  <surface boundary="reflective" coeffs="2.4" id="6" name="maximum y" type="y-plane" />
+</geometry>
+<?xml version='1.0' encoding='utf-8'?>
+<materials>
+  <material depletable="true" id="1" name="UO2">
+    <density units="g/cm3" value="10.0" />
+    <nuclide ao="1.0" name="U235" />
+    <nuclide ao="2.0" name="O16" />
+  </material>
+  <material id="2" name="light water">
+    <density units="g/cm3" value="1.0" />
+    <nuclide ao="2.0" name="H1" />
+    <nuclide ao="1.0" name="O16" />
+    <sab name="c_H_in_H2O" />
+  </material>
+</materials>
+<?xml version='1.0' encoding='utf-8'?>
+<settings>
+  <run_mode>eigenvalue</run_mode>
+  <particles>1000</particles>
+  <batches>10</batches>
+  <inactive>5</inactive>
+</settings>

tests/regression_tests/lattice_multiple/materials.xml

@@ -1,270 +0,0 @@
-<?xml version="1.0"?>
-<materials>
-
-  <!-- Fuel composition -->
-  <material id="1">
-    <density value="10.062" units="g/cm3" />
-    <nuclide name="U234"   ao="4.9476e-6" />
-    <nuclide name="U235"   ao="4.8218e-4" />
-    <nuclide name="U236"   ao="9.0402e-5" />
-    <nuclide name="U238"   ao="2.1504e-2" />
-    <nuclide name="Np237"  ao="7.3733e-6" />
-    <nuclide name="Pu238"  ao="1.5148e-6" />
-    <nuclide name="Pu239"  ao="1.3955e-4" />
-    <nuclide name="Pu240"  ao="3.4405e-5" />
-    <nuclide name="Pu241"  ao="2.1439e-5" />
-    <nuclide name="Pu242"  ao="3.7422e-6" />
-    <nuclide name="Am241"  ao="4.5041e-7" />
-    <nuclide name="Am242_m1" ao="9.2301e-9" />
-    <nuclide name="Am243"  ao="4.7878e-7" />
-    <nuclide name="Cm242"  ao="1.0485e-7" />
-    <nuclide name="Cm243"  ao="1.4268e-9" />
-    <nuclide name="Cm244"  ao="8.8756e-8" />
-    <nuclide name="Cm245"  ao="3.5285e-9" />
-    <nuclide name="Mo95"   ao="2.6497e-5" />
-    <nuclide name="Tc99"   ao="3.2772e-5" />
-    <nuclide name="Ru101"  ao="3.0742e-5" />
-    <nuclide name="Ru103"  ao="2.3505e-6" />
-    <nuclide name="Ag109"  ao="2.0009e-6" />
-    <nuclide name="Xe135"  ao="1.0801e-8" />
-    <nuclide name="Cs133"  ao="3.4612e-5" />
-    <nuclide name="Nd143"  ao="2.6078e-5" />
-    <nuclide name="Nd145"  ao="1.9898e-5" />
-    <nuclide name="Sm147"  ao="1.6128e-6" />
-    <nuclide name="Sm149"  ao="1.1627e-7" />
-    <nuclide name="Sm150"  ao="7.1727e-6" />
-    <nuclide name="Sm151"  ao="5.4947e-7" />
-    <nuclide name="Sm152"  ao="3.0221e-6" />
-    <nuclide name="Eu153"  ao="2.6209e-6" />
-    <nuclide name="Gd155"  ao="1.5369e-9" />
-    <nuclide name="O16"    ao="4.5737e-2" />
-  </material>
-
-  <!-- Cladding composition -->
-  <material id="2">
-    <density value="5.77" units="g/cm3" />
-    <nuclide name="Zr90" ao="0.5145" />
-    <nuclide name="Zr91" ao="0.1122" />
-    <nuclide name="Zr92" ao="0.1715" />
-    <nuclide name="Zr94" ao="0.1738" />
-    <nuclide name="Zr96" ao="0.0280" />
-  </material>
-
-  <!-- Cold borated water -->
-  <material id="3">
-    <density value="0.07416" units="atom/b-cm" />
-    <nuclide name="H1" ao="2.0" />
-    <nuclide name="O16" ao="1.0" />
-    <nuclide name="B10" ao="6.490e-4" />
-    <nuclide name="B11" ao="2.689e-3" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Hot borated water -->
-  <material id="4">
-    <density value="0.06614" units="atom/b-cm" />
-    <nuclide name="H1"  ao="2.0" />
-    <nuclide name="O16" ao="1.0" />
-    <nuclide name="B10" ao="6.490e-4" />
-    <nuclide name="B11" ao="2.689e-3" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- RPV Composition -->
-  <material id="5">
-    <density value="7.9" units="g/cm3" />
-    <nuclide name="Fe54"  wo="0.05437098" />
-    <nuclide name="Fe56"  wo="0.88500663" />
-    <nuclide name="Fe57"  wo="0.0208008" />
-    <nuclide name="Fe58"  wo="0.00282159" />
-    <nuclide name="Ni58"  wo="0.0067198" />
-    <nuclide name="Ni60"  wo="0.0026776" />
-    <nuclide name="Ni61"  wo="0.0001183" />
-    <nuclide name="Ni62"  wo="0.0003835" />
-    <nuclide name="Ni64"  wo="0.0001008" />
-    <nuclide name="Mn55"  wo="0.01" />
-    <nuclide name="Mo92"  wo="0.000849" />
-    <nuclide name="Mo94"  wo="0.0005418" />
-    <nuclide name="Mo95"  wo="0.0009438" />
-    <nuclide name="Mo96"  wo="0.0010002" />
-    <nuclide name="Mo97"  wo="0.0005796" />
-    <nuclide name="Mo98"  wo="0.0014814" />
-    <nuclide name="Mo100" wo="0.0006042" />
-    <nuclide name="Si28"  wo="0.00367464" />
-    <nuclide name="Si29"  wo="0.00019336" />
-    <nuclide name="Si30"  wo="0.000132" />
-    <nuclide name="Cr50"  wo="0.00010435" />
-    <nuclide name="Cr52"  wo="0.002092475" />
-    <nuclide name="Cr53"  wo="0.00024185" />
-    <nuclide name="Cr54"  wo="6.1325e-05" />
-    <nuclide name="C0"  wo="0.0025" />
-    <nuclide name="Cu63"  wo="0.0013696" />
-    <nuclide name="Cu65"  wo="0.0006304" />
-  </material>
-
-  <!-- Lower radial reflector -->
-  <material id="6">
-    <density value="4.32" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0095661" />
-    <nuclide name="O16"  wo="0.0759107" />
-    <nuclide name="B10"  wo="3.08409e-5" />
-    <nuclide name="B11"  wo="1.40499e-4" />
-    <nuclide name="Fe54" wo="0.035620772088" />
-    <nuclide name="Fe56" wo="0.579805982228" />
-    <nuclide name="Fe57" wo="0.01362750048" />
-    <nuclide name="Fe58" wo="0.001848545204" />
-    <nuclide name="Ni58" wo="0.055298376566" />
-    <nuclide name="Ni60" wo="0.022034425592" />
-    <nuclide name="Ni61" wo="0.000973510811" />
-    <nuclide name="Ni62" wo="0.003155886695" />
-    <nuclide name="Ni64" wo="0.000829500336" />
-    <nuclide name="Mn55" wo="0.0182870" />
-    <nuclide name="Si28" wo="0.00839976771" />
-    <nuclide name="Si29" wo="0.00044199679" />
-    <nuclide name="Si30" wo="0.0003017355" />
-    <nuclide name="Cr50" wo="0.007251360806" />
-    <nuclide name="Cr52" wo="0.145407678031" />
-    <nuclide name="Cr53" wo="0.016806340306" />
-    <nuclide name="Cr54" wo="0.004261520857" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Upper radial reflector / Top plate region -->
-  <material id="7">
-    <density value="4.28" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0086117" />
-    <nuclide name="O16"  wo="0.0683369" />
-    <nuclide name="B10"  wo="2.77638e-5" />
-    <nuclide name="B11"  wo="1.26481e-4" />
-    <nuclide name="Fe54" wo="0.035953677186" />
-    <nuclide name="Fe56" wo="0.585224740891" />
-    <nuclide name="Fe57" wo="0.01375486056" />
-    <nuclide name="Fe58" wo="0.001865821363" />
-    <nuclide name="Ni58" wo="0.055815129186" />
-    <nuclide name="Ni60" wo="0.022240333032" />
-    <nuclide name="Ni61" wo="0.000982608081" />
-    <nuclide name="Ni62" wo="0.003185377845" />
-    <nuclide name="Ni64" wo="0.000837251856" />
-    <nuclide name="Mn55" wo="0.0184579" />
-    <nuclide name="Si28" wo="0.00847831314" />
-    <nuclide name="Si29" wo="0.00044612986" />
-    <nuclide name="Si30" wo="0.000304557" />
-    <nuclide name="Cr50" wo="0.00731912987" />
-    <nuclide name="Cr52" wo="0.146766614995" />
-    <nuclide name="Cr53" wo="0.01696340737" />
-    <nuclide name="Cr54" wo="0.004301347765" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Bottom plate region -->
-  <material id="8">
-    <density value="7.184" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0011505" />
-    <nuclide name="O16"  wo="0.0091296" />
-    <nuclide name="B10"  wo="3.70915e-6" />
-    <nuclide name="B11"  wo="1.68974e-5" />
-    <nuclide name="Fe54" wo="0.03855611055" />
-    <nuclide name="Fe56" wo="0.627585036425" />
-    <nuclide name="Fe57" wo="0.014750478" />
-    <nuclide name="Fe58" wo="0.002000875025" />
-    <nuclide name="Ni58" wo="0.059855207342" />
-    <nuclide name="Ni60" wo="0.023850159704" />
-    <nuclide name="Ni61" wo="0.001053732407" />
-    <nuclide name="Ni62" wo="0.003415945715" />
-    <nuclide name="Ni64" wo="0.000897854832" />
-    <nuclide name="Mn55" wo="0.0197940" />
-    <nuclide name="Si28" wo="0.00909197802" />
-    <nuclide name="Si29" wo="0.00047842098" />
-    <nuclide name="Si30" wo="0.000326601" />
-    <nuclide name="Cr50" wo="0.007848910646" />
-    <nuclide name="Cr52" wo="0.157390026871" />
-    <nuclide name="Cr53" wo="0.018191270146" />
-    <nuclide name="Cr54" wo="0.004612692337" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Bottom nozzle region -->
-  <material id="9">
-    <density value="2.53" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0245014" />
-    <nuclide name="O16"  wo="0.1944274" />
-    <nuclide name="B10"  wo="7.89917e-5" />
-    <nuclide name="B11"  wo="3.59854e-4" />
-    <nuclide name="Fe54" wo="0.030411411144" />
-    <nuclide name="Fe56" wo="0.495012237964" />
-    <nuclide name="Fe57" wo="0.01163454624" />
-    <nuclide name="Fe58" wo="0.001578204652" />
-    <nuclide name="Ni58" wo="0.047211231662" />
-    <nuclide name="Ni60" wo="0.018811987544" />
-    <nuclide name="Ni61" wo="0.000831139127" />
-    <nuclide name="Ni62" wo="0.002694352115" />
-    <nuclide name="Ni64" wo="0.000708189552" />
-    <nuclide name="Mn55" wo="0.0156126" />
-    <nuclide name="Si28" wo="0.007171335558" />
-    <nuclide name="Si29" wo="0.000377356542" />
-    <nuclide name="Si30" wo="0.0002576079" />
-    <nuclide name="Cr50" wo="0.006190885148" />
-    <nuclide name="Cr52" wo="0.124142524198" />
-    <nuclide name="Cr53" wo="0.014348496148" />
-    <nuclide name="Cr54" wo="0.003638294506" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Top nozzle region -->
-  <material id="10">
-    <density value="1.746" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0358870" />
-    <nuclide name="O16"  wo="0.2847761" />
-    <nuclide name="B10"  wo="1.15699e-4" />
-    <nuclide name="B11"  wo="5.27075e-4" />
-    <nuclide name="Fe54" wo="0.02644016154" />
-    <nuclide name="Fe56" wo="0.43037146399" />
-    <nuclide name="Fe57" wo="0.0101152584" />
-    <nuclide name="Fe58" wo="0.00137211607" />
-    <nuclide name="Ni58" wo="0.04104621835" />
-    <nuclide name="Ni60" wo="0.0163554502" />
-    <nuclide name="Ni61" wo="0.000722605975" />
-    <nuclide name="Ni62" wo="0.002342513875" />
-    <nuclide name="Ni64" wo="0.0006157116" />
-    <nuclide name="Mn55" wo="0.0135739" />
-    <nuclide name="Si28" wo="0.006234853554" />
-    <nuclide name="Si29" wo="0.000328078746" />
-    <nuclide name="Si30" wo="0.0002239677" />
-    <nuclide name="Cr50" wo="0.005382452306" />
-    <nuclide name="Cr52" wo="0.107931450781" />
-    <nuclide name="Cr53" wo="0.012474806806" />
-    <nuclide name="Cr54" wo="0.003163190107" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Top of Fuel Assemblies -->
-  <material id="11">
-    <density value="3.044" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0162913" />
-    <nuclide name="O16"  wo="0.1292776" />
-    <nuclide name="B10"  wo="5.25228e-5" />
-    <nuclide name="B11"  wo="2.39272e-4" />
-    <nuclide name="Zr90" wo="0.43313403903" />
-    <nuclide name="Zr91" wo="0.09549277374" />
-    <nuclide name="Zr92" wo="0.14759527104" />
-    <nuclide name="Zr94" wo="0.15280552077" />
-    <nuclide name="Zr96" wo="0.02511169542" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Bottom of Fuel Assemblies -->
-  <material id="12">
-    <density value="1.762" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0292856" />
-    <nuclide name="O16"  wo="0.2323919" />
-    <nuclide name="B10"  wo="9.44159e-5" />
-    <nuclide name="B11"  wo="4.30120e-4" />
-    <nuclide name="Zr90" wo="0.3741373658" />
-    <nuclide name="Zr91" wo="0.0824858164" />
-    <nuclide name="Zr92" wo="0.1274914944" />
-    <nuclide name="Zr94" wo="0.1319920622" />
-    <nuclide name="Zr96" wo="0.0216912612" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-</materials>

tests/regression_tests/lattice_multiple/results_true.dat

@@ -1,2 +1,2 @@
 k-combined:
-9.581522E-01 4.261828E-02
+1.831313E+00 6.958576E-04

tests/regression_tests/lattice_multiple/settings.xml

@@ -1,18 +0,0 @@
-<?xml version="1.0"?>
-<settings>
-
-  <run_mode>eigenvalue</run_mode>
-  <batches>10</batches>
-  <inactive>5</inactive>
-  <particles>100</particles>
-
-  <source>
-    <space type="box">
-      <parameters>
-        -160 -160 -183
-         160  160  183
-      </parameters>
-    </space>
-  </source>
-
-</settings>

tests/regression_tests/lattice_multiple/test.py

@@ -1,6 +1,58 @@
-from tests.testing_harness import TestHarness
+import numpy as np
+import openmc
+import pytest
+
+from tests.testing_harness import PyAPITestHarness
 
 
-def test_lattice_multiple():
-    harness = TestHarness('statepoint.10.h5')
+@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)
+    big_cyl = openmc.ZCylinder(r=0.5)
+    pin = openmc.model.pin([cyl], [uo2, water])
+    big_pin = openmc.model.pin([big_cyl], [uo2, water])
+
+    d = 1.2
+    inner_lattice = openmc.RectLattice()
+    inner_lattice.lower_left = (-d, -d)
+    inner_lattice.pitch = (d, d)
+    inner_lattice.outer = pin
+    inner_lattice.universes = [
+        [big_pin, pin],
+        [pin, pin],
+    ]
+    inner_cell = openmc.Cell(fill=inner_lattice)
+    inner_univ = openmc.Universe(cells=[inner_cell])
+
+    lattice = openmc.RectLattice()
+    lattice.lower_left = (-2*d, -2*d)
+    lattice.pitch = (2*d, 2*d)
+    lattice.universes = np.full((2, 2), inner_univ)
+
+    box = openmc.model.rectangular_prism(4*d, 4*d, boundary_type='reflective')
+    main_cell = openmc.Cell(fill=lattice, region=box)
+    model.geometry = openmc.Geometry([main_cell])
+
+    model.settings.batches = 10
+    model.settings.inactive = 5
+    model.settings.particles = 1000
+
+    return model
+
+
+def test_lattice_multiple(model):
+    harness = PyAPITestHarness('statepoint.10.h5', model)
     harness.main()

tests/regression_tests/mgxs_library_mesh/inputs_true.dat

@@ -1,311 +1,35 @@
 <?xml version='1.0' encoding='utf-8'?>
 <geometry>
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-  <cell id="70" material="4" region="35 -36" universe="7" />
-  <cell fill="101" id="80" region="35 -36" universe="8" />
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-    <pitch>1.26 1.26</pitch>
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-    <lower_left>-10.71 -10.71</lower_left>
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-  <lattice id="101" name="Fuel assembly (upper half)">
-    <pitch>1.26 1.26</pitch>
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-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
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-3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3 
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-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 </universes>
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-  <lattice id="200" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
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-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
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-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 </universes>
-  </lattice>
-  <lattice id="201" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
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-7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 </universes>
-  </lattice>
-  <surface coeffs="0.0 0.0 0.41" id="1" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.475" id="2" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.56" id="3" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.62" id="4" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 187.6" id="5" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 209.0" id="6" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 229.0" id="7" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="0.0 0.0 249.0" id="8" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="-229.0" id="31" type="z-plane" />
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-  <surface coeffs="203.0" id="37" type="z-plane" />
-  <surface coeffs="215.0" id="38" type="z-plane" />
-  <surface boundary="vacuum" coeffs="223.0" id="39" type="z-plane" />
+  <cell id="1" material="1" region="1 -2 3 -4 10 -9" universe="1" />
+  <cell id="2" material="2" region="~(1 -2 3 -4) (5 -6 7 -8) 10 -9" universe="1" />
+  <surface coeffs="-5.0" id="1" name="minimum x" type="x-plane" />
+  <surface coeffs="5.0" id="2" name="maximum x" type="x-plane" />
+  <surface coeffs="-5.0" id="3" name="minimum y" type="y-plane" />
+  <surface coeffs="5.0" id="4" name="maximum y" type="y-plane" />
+  <surface boundary="reflective" coeffs="-10.0" id="5" name="minimum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="10.0" id="6" name="maximum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="-10.0" id="7" name="minimum y" type="y-plane" />
+  <surface boundary="reflective" coeffs="10.0" id="8" name="maximum y" type="y-plane" />
+  <surface boundary="vacuum" coeffs="10.0" id="9" type="z-plane" />
+  <surface boundary="vacuum" coeffs="-10.0" id="10" type="z-plane" />
 </geometry>
 <?xml version='1.0' encoding='utf-8'?>
 <materials>
-  <material depletable="true" id="1" name="UOX fuel">
-    <density units="g/cm3" value="10.062" />
-    <nuclide ao="4.9476e-06" name="U234" />
-    <nuclide ao="0.00048218" name="U235" />
-    <nuclide ao="0.021504" name="U238" />
-    <nuclide ao="1.0801e-08" name="Xe135" />
-    <nuclide ao="0.045737" name="O16" />
+  <material depletable="true" id="1">
+    <density units="g/cm3" value="10.0" />
+    <nuclide ao="1.0" name="U235" />
   </material>
-  <material id="2" name="Zircaloy">
-    <density units="g/cm3" value="5.77" />
-    <nuclide ao="0.5145" name="Zr90" />
-    <nuclide ao="0.1122" name="Zr91" />
-    <nuclide ao="0.1715" name="Zr92" />
-    <nuclide ao="0.1738" name="Zr94" />
-    <nuclide ao="0.028" name="Zr96" />
-  </material>
-  <material id="3" name="Cold borated water">
-    <density units="atom/b-cm" value="0.07416" />
-    <nuclide ao="2.0" name="H1" />
-    <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="4" name="Hot borated water">
-    <density units="atom/b-cm" value="0.06614" />
-    <nuclide ao="2.0" name="H1" />
-    <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="5" name="Reactor pressure vessel steel">
-    <density units="g/cm3" value="7.9" />
-    <nuclide name="Fe54" wo="0.05437098" />
-    <nuclide name="Fe56" wo="0.88500663" />
-    <nuclide name="Fe57" wo="0.0208008" />
-    <nuclide name="Fe58" wo="0.00282159" />
-    <nuclide name="Ni58" wo="0.0067198" />
-    <nuclide name="Ni60" wo="0.0026776" />
-    <nuclide name="Mn55" wo="0.01" />
-    <nuclide name="Cr52" wo="0.002092475" />
-    <nuclide name="C0" wo="0.0025" />
-    <nuclide name="Cu63" wo="0.0013696" />
-  </material>
-  <material id="6" name="Lower radial reflector">
-    <density units="g/cm3" value="4.32" />
-    <nuclide name="H1" wo="0.0095661" />
-    <nuclide name="O16" wo="0.0759107" />
-    <nuclide name="B10" wo="3.08409e-05" />
-    <nuclide name="B11" wo="0.000140499" />
-    <nuclide name="Fe54" wo="0.035620772088" />
-    <nuclide name="Fe56" wo="0.579805982228" />
-    <nuclide name="Fe57" wo="0.01362750048" />
-    <nuclide name="Fe58" wo="0.001848545204" />
-    <nuclide name="Ni58" wo="0.055298376566" />
-    <nuclide name="Mn55" wo="0.018287" />
-    <nuclide name="Cr52" wo="0.145407678031" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="7" name="Upper radial reflector / Top plate region">
-    <density units="g/cm3" value="4.28" />
-    <nuclide name="H1" wo="0.0086117" />
-    <nuclide name="O16" wo="0.0683369" />
-    <nuclide name="B10" wo="2.77638e-05" />
-    <nuclide name="B11" wo="0.000126481" />
-    <nuclide name="Fe54" wo="0.035953677186" />
-    <nuclide name="Fe56" wo="0.585224740891" />
-    <nuclide name="Fe57" wo="0.01375486056" />
-    <nuclide name="Fe58" wo="0.001865821363" />
-    <nuclide name="Ni58" wo="0.055815129186" />
-    <nuclide name="Mn55" wo="0.0184579" />
-    <nuclide name="Cr52" wo="0.146766614995" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="8" name="Bottom plate region">
-    <density units="g/cm3" value="7.184" />
-    <nuclide name="H1" wo="0.0011505" />
-    <nuclide name="O16" wo="0.0091296" />
-    <nuclide name="B10" wo="3.70915e-06" />
-    <nuclide name="B11" wo="1.68974e-05" />
-    <nuclide name="Fe54" wo="0.03855611055" />
-    <nuclide name="Fe56" wo="0.627585036425" />
-    <nuclide name="Fe57" wo="0.014750478" />
-    <nuclide name="Fe58" wo="0.002000875025" />
-    <nuclide name="Ni58" wo="0.059855207342" />
-    <nuclide name="Mn55" wo="0.019794" />
-    <nuclide name="Cr52" wo="0.157390026871" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="9" name="Bottom nozzle region">
-    <density units="g/cm3" value="2.53" />
-    <nuclide name="H1" wo="0.0245014" />
-    <nuclide name="O16" wo="0.1944274" />
-    <nuclide name="B10" wo="7.89917e-05" />
-    <nuclide name="B11" wo="0.000359854" />
-    <nuclide name="Fe54" wo="0.030411411144" />
-    <nuclide name="Fe56" wo="0.495012237964" />
-    <nuclide name="Fe57" wo="0.01163454624" />
-    <nuclide name="Fe58" wo="0.001578204652" />
-    <nuclide name="Ni58" wo="0.047211231662" />
-    <nuclide name="Mn55" wo="0.0156126" />
-    <nuclide name="Cr52" wo="0.124142524198" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="10" name="Top nozzle region">
-    <density units="g/cm3" value="1.746" />
-    <nuclide name="H1" wo="0.035887" />
-    <nuclide name="O16" wo="0.2847761" />
-    <nuclide name="B10" wo="0.000115699" />
-    <nuclide name="B11" wo="0.000527075" />
-    <nuclide name="Fe54" wo="0.02644016154" />
-    <nuclide name="Fe56" wo="0.43037146399" />
-    <nuclide name="Fe57" wo="0.0101152584" />
-    <nuclide name="Fe58" wo="0.00137211607" />
-    <nuclide name="Ni58" wo="0.04104621835" />
-    <nuclide name="Mn55" wo="0.0135739" />
-    <nuclide name="Cr52" wo="0.107931450781" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="11" name="Top of fuel assemblies">
-    <density units="g/cm3" value="3.044" />
-    <nuclide name="H1" wo="0.0162913" />
-    <nuclide name="O16" wo="0.1292776" />
-    <nuclide name="B10" wo="5.25228e-05" />
-    <nuclide name="B11" wo="0.000239272" />
-    <nuclide name="Zr90" wo="0.43313403903" />
-    <nuclide name="Zr91" wo="0.09549277374" />
-    <nuclide name="Zr92" wo="0.14759527104" />
-    <nuclide name="Zr94" wo="0.15280552077" />
-    <nuclide name="Zr96" wo="0.02511169542" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="12" name="Bottom of fuel assemblies">
-    <density units="g/cm3" value="1.762" />
-    <nuclide name="H1" wo="0.0292856" />
-    <nuclide name="O16" wo="0.2323919" />
-    <nuclide name="B10" wo="9.44159e-05" />
-    <nuclide name="B11" wo="0.00043012" />
-    <nuclide name="Zr90" wo="0.3741373658" />
-    <nuclide name="Zr91" wo="0.0824858164" />
-    <nuclide name="Zr92" wo="0.1274914944" />
-    <nuclide name="Zr94" wo="0.1319920622" />
-    <nuclide name="Zr96" wo="0.0216912612" />
-    <sab name="c_H_in_H2O" />
+  <material id="2">
+    <density units="g/cm3" value="1.0" />
+    <nuclide ao="1.0" name="Zr90" />
   </material>
 </materials>
 <?xml version='1.0' encoding='utf-8'?>
 <settings>
   <run_mode>eigenvalue</run_mode>
-  <particles>100</particles>
-  <batches>10</batches>
-  <inactive>5</inactive>
-  <source strength="1.0">
-    <space type="box">
-      <parameters>-160 -160 -183 160 160 183</parameters>
-    </space>
-  </source>
+  <particles>1000</particles>
+  <batches>5</batches>
+  <inactive>0</inactive>
 </settings>
 <?xml version='1.0' encoding='utf-8'?>
 <tallies>

tests/regression_tests/mgxs_library_mesh/results_true.dat

@@ -1,310 +1,310 @@
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.762544  0.085298
-2      1  2  1        1   total  0.644837  0.088457
-1      2  1  1        1   total  0.653375  0.153317
-3      2  2  1        1   total  0.676480  0.094215
+0      1  1  1        1   total  0.105390  0.006421
+2      1  2  1        1   total  0.105466  0.003175
+1      2  1  1        1   total  0.106221  0.004040
+3      2  2  1        1   total  0.102641  0.002129
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.473988  0.088732
-2      1  2  1        1   total  0.399254  0.091318
-1      2  1  1        1   total  0.379821  0.167092
-3      2  2  1        1   total  0.424265  0.099551
+0      1  1  1        1   total  0.078603  0.006888
+2      1  2  1        1   total  0.075950  0.003755
+1      2  1  1        1   total  0.074519  0.004589
+3      2  2  1        1   total  0.072616  0.002838
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.473988  0.088732
-2      1  2  1        1   total  0.399254  0.091318
-1      2  1  1        1   total  0.379821  0.167092
-3      2  2  1        1   total  0.424265  0.099551
+0      1  1  1        1   total  0.078605  0.006892
+2      1  2  1        1   total  0.075989  0.003746
+1      2  1  1        1   total  0.074571  0.004600
+3      2  2  1        1   total  0.072586  0.002824
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.027288  0.005813
-2      1  2  1        1   total  0.020262  0.003701
-1      2  1  1        1   total  0.019449  0.004420
-3      2  2  1        1   total  0.021266  0.002869
+0      1  1  1        1   total  0.013600  0.000926
+2      1  2  1        1   total  0.013584  0.000551
+1      2  1  1        1   total  0.013692  0.000712
+3      2  2  1        1   total  0.013022  0.000430
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.016037  0.006339
-2      1  2  1        1   total  0.013018  0.003521
-1      2  1  1        1   total  0.012153  0.003804
-3      2  2  1        1   total  0.012965  0.002454
+0      1  1  1        1   total  0.001333  0.001105
+2      1  2  1        1   total  0.001339  0.000693
+1      2  1  1        1   total  0.001330  0.000885
+3      2  2  1        1   total  0.001260  0.000534
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.011251  0.003050
-2      1  2  1        1   total  0.007243  0.001219
-1      2  1  1        1   total  0.007296  0.001795
-3      2  2  1        1   total  0.008301  0.001066
+0      1  1  1        1   total  0.012266  0.000830
+2      1  2  1        1   total  0.012244  0.000486
+1      2  1  1        1   total  0.012361  0.000650
+3      2  2  1        1   total  0.011762  0.000376
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.027498  0.007445
-2      1  2  1        1   total  0.017954  0.003077
-1      2  1  1        1   total  0.017912  0.004426
-3      2  2  1        1   total  0.020469  0.002617
+0      1  1  1        1   total  0.032001  0.002161
+2      1  2  1        1   total  0.031882  0.001271
+1      2  1  1        1   total  0.032193  0.001701
+3      2  2  1        1   total  0.030726  0.001000
   mesh 1       group in nuclide          mean      std. dev.
        x  y  z                                              
-0      1  1  1        1   total  2.177345e+06  589804.301157
-2      1  2  1        1   total  1.404096e+06  236476.852674
-1      2  1  1        1   total  1.413154e+06  347806.623478
-3      2  2  1        1   total  1.608259e+06  206502.707123
+0      1  1  1        1   total  2.372379e+06  160440.303797
+2      1  2  1        1   total  2.368109e+06   93914.371991
+1      2  1  1        1   total  2.390701e+06  125743.883417
+3      2  2  1        1   total  2.274785e+06   72785.094827
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.735256  0.080216
-2      1  2  1        1   total  0.624575  0.084974
-1      2  1  1        1   total  0.633925  0.149098
-3      2  2  1        1   total  0.655214  0.091422
+0      1  1  1        1   total  0.091790  0.005503
+2      1  2  1        1   total  0.091883  0.002653
+1      2  1  1        1   total  0.092530  0.003354
+3      2  2  1        1   total  0.089619  0.001721
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.763779  0.070696
-2      1  2  1        1   total  0.628158  0.064356
-1      2  1  1        1   total  0.640809  0.158369
-3      2  2  1        1   total  0.645171  0.080467
+0      1  1  1        1   total  0.087817  0.005624
+2      1  2  1        1   total  0.090790  0.005246
+1      2  1  1        1   total  0.093736  0.005609
+3      2  2  1        1   total  0.092035  0.003633
    mesh 1       group in group out legendre nuclide      mean std. dev.
         x  y  z                                                        
-0       1  1  1        1         1       P0   total  0.763779  0.070696
-1       1  1  1        1         1       P1   total  0.288556  0.024446
-2       1  1  1        1         1       P2   total  0.082441  0.011443
-3       1  1  1        1         1       P3   total -0.005627  0.012638
-8       1  2  1        1         1       P0   total  0.628158  0.064356
-9       1  2  1        1         1       P1   total  0.245583  0.022676
-10      1  2  1        1         1       P2   total  0.086370  0.007833
-11      1  2  1        1         1       P3   total  0.019590  0.005345
-4       2  1  1        1         1       P0   total  0.640809  0.158369
-5       2  1  1        1         1       P1   total  0.273553  0.066437
-6       2  1  1        1         1       P2   total  0.108446  0.024435
-7       2  1  1        1         1       P3   total  0.012229  0.003785
-12      2  2  1        1         1       P0   total  0.645171  0.080467
-13      2  2  1        1         1       P1   total  0.252215  0.032154
-14      2  2  1        1         1       P2   total  0.089251  0.009734
-15      2  2  1        1         1       P3   total  0.004748  0.002987
+0       1  1  1        1         1       P0   total  0.087684  0.005584
+1       1  1  1        1         1       P1   total  0.026787  0.002493
+2       1  1  1        1         1       P2   total  0.014937  0.001035
+3       1  1  1        1         1       P3   total  0.007893  0.001109
+8       1  2  1        1         1       P0   total  0.090687  0.005242
+9       1  2  1        1         1       P1   total  0.029516  0.002004
+10      1  2  1        1         1       P2   total  0.016952  0.001093
+11      1  2  1        1         1       P3   total  0.008019  0.001095
+4       2  1  1        1         1       P0   total  0.093670  0.005616
+5       2  1  1        1         1       P1   total  0.031703  0.002177
+6       2  1  1        1         1       P2   total  0.017922  0.001352
+7       2  1  1        1         1       P3   total  0.011171  0.001055
+12      2  2  1        1         1       P0   total  0.091808  0.003617
+13      2  2  1        1         1       P1   total  0.030025  0.001876
+14      2  2  1        1         1       P2   total  0.015181  0.002277
+15      2  2  1        1         1       P3   total  0.009550  0.001713
    mesh 1       group in group out legendre nuclide      mean std. dev.
         x  y  z                                                        
-0       1  1  1        1         1       P0   total  0.763779  0.070696
-1       1  1  1        1         1       P1   total  0.288556  0.024446
-2       1  1  1        1         1       P2   total  0.082441  0.011443
-3       1  1  1        1         1       P3   total -0.005627  0.012638
-8       1  2  1        1         1       P0   total  0.628158  0.064356
-9       1  2  1        1         1       P1   total  0.245583  0.022676
-10      1  2  1        1         1       P2   total  0.086370  0.007833
-11      1  2  1        1         1       P3   total  0.019590  0.005345
-4       2  1  1        1         1       P0   total  0.640809  0.158369
-5       2  1  1        1         1       P1   total  0.273553  0.066437
-6       2  1  1        1         1       P2   total  0.108446  0.024435
-7       2  1  1        1         1       P3   total  0.012229  0.003785
-12      2  2  1        1         1       P0   total  0.645171  0.080467
-13      2  2  1        1         1       P1   total  0.252215  0.032154
-14      2  2  1        1         1       P2   total  0.089251  0.009734
-15      2  2  1        1         1       P3   total  0.004748  0.002987
-  mesh 1       group in group out nuclide mean std. dev.
-       x  y  z                                          
-0      1  1  1        1         1   total  1.0  0.108337
-2      1  2  1        1         1   total  1.0  0.113128
-1      2  1  1        1         1   total  1.0  0.238517
-3      2  2  1        1         1   total  1.0  0.132597
+0       1  1  1        1         1       P0   total  0.087817  0.005624
+1       1  1  1        1         1       P1   total  0.026785  0.002504
+2       1  1  1        1         1       P2   total  0.014973  0.001041
+3       1  1  1        1         1       P3   total  0.007913  0.001144
+8       1  2  1        1         1       P0   total  0.090790  0.005246
+9       1  2  1        1         1       P1   total  0.029477  0.001987
+10      1  2  1        1         1       P2   total  0.016940  0.001094
+11      1  2  1        1         1       P3   total  0.008033  0.001104
+4       2  1  1        1         1       P0   total  0.093736  0.005609
+5       2  1  1        1         1       P1   total  0.031651  0.002201
+6       2  1  1        1         1       P2   total  0.017953  0.001364
+7       2  1  1        1         1       P3   total  0.011158  0.001044
+12      2  2  1        1         1       P0   total  0.092035  0.003633
+13      2  2  1        1         1       P1   total  0.030055  0.001856
+14      2  2  1        1         1       P2   total  0.015245  0.002274
+15      2  2  1        1         1       P3   total  0.009534  0.001700
   mesh 1       group in group out nuclide      mean std. dev.
        x  y  z                                               
-0      1  1  1        1         1   total  0.015584  0.003404
-2      1  2  1        1         1   total  0.017684  0.002499
-1      2  1  1        1         1   total  0.014200  0.003676
-3      2  2  1        1         1   total  0.022409  0.002481
+0      1  1  1        1         1   total  1.001515  0.075311
+2      1  2  1        1         1   total  1.001135  0.061671
+1      2  1  1        1         1   total  1.000704  0.055977
+3      2  2  1        1         1   total  1.002471  0.042246
+  mesh 1       group in group out nuclide      mean std. dev.
+       x  y  z                                               
+0      1  1  1        1         1   total  0.031246  0.001839
+2      1  2  1        1         1   total  0.032452  0.002365
+1      2  1  1        1         1   total  0.032568  0.002068
+3      2  2  1        1         1   total  0.031529  0.001639
   mesh 1       group in group out nuclide mean std. dev.
        x  y  z                                          
-0      1  1  1        1         1   total  1.0  0.108337
-2      1  2  1        1         1   total  1.0  0.113128
-1      2  1  1        1         1   total  1.0  0.238517
-3      2  2  1        1         1   total  1.0  0.132597
+0      1  1  1        1         1   total  1.0  0.074891
+2      1  2  1        1         1   total  1.0  0.061618
+1      2  1  1        1         1   total  1.0  0.056068
+3      2  2  1        1         1   total  1.0  0.042067
    mesh 1       group in group out legendre nuclide      mean std. dev.
         x  y  z                                                        
-0       1  1  1        1         1       P0   total  0.735256  0.113047
-1       1  1  1        1         1       P1   total  0.277780  0.041434
-2       1  1  1        1         1       P2   total  0.079362  0.014706
-3       1  1  1        1         1       P3   total -0.005417  0.012184
-8       1  2  1        1         1       P0   total  0.624575  0.110512
-9       1  2  1        1         1       P1   total  0.244182  0.041824
-10      1  2  1        1         1       P2   total  0.085877  0.014634
-11      1  2  1        1         1       P3   total  0.019478  0.006012
-4       2  1  1        1         1       P0   total  0.633925  0.212349
-5       2  1  1        1         1       P1   total  0.270615  0.089799
-6       2  1  1        1         1       P2   total  0.107281  0.034246
-7       2  1  1        1         1       P3   total  0.012098  0.004637
-12      2  2  1        1         1       P0   total  0.655214  0.126119
-13      2  2  1        1         1       P1   total  0.256141  0.049765
-14      2  2  1        1         1       P2   total  0.090641  0.016563
-15      2  2  1        1         1       P3   total  0.004822  0.003115
+0       1  1  1        1         1       P0   total  0.091790  0.008806
+1       1  1  1        1         1       P1   total  0.028042  0.003295
+2       1  1  1        1         1       P2   total  0.015636  0.001560
+3       1  1  1        1         1       P3   total  0.008263  0.001304
+8       1  2  1        1         1       P0   total  0.091883  0.006252
+9       1  2  1        1         1       P1   total  0.029905  0.002297
+10      1  2  1        1         1       P2   total  0.017175  0.001268
+11      1  2  1        1         1       P3   total  0.008124  0.001147
+4       2  1  1        1         1       P0   total  0.092530  0.006177
+5       2  1  1        1         1       P1   total  0.031317  0.002339
+6       2  1  1        1         1       P2   total  0.017704  0.001433
+7       2  1  1        1         1       P3   total  0.011035  0.001092
+12      2  2  1        1         1       P0   total  0.089619  0.004144
+13      2  2  1        1         1       P1   total  0.029309  0.001964
+14      2  2  1        1         1       P2   total  0.014820  0.002251
+15      2  2  1        1         1       P3   total  0.009322  0.001687
    mesh 1       group in group out legendre nuclide      mean std. dev.
         x  y  z                                                        
-0       1  1  1        1         1       P0   total  0.735256  0.138292
-1       1  1  1        1         1       P1   total  0.277780  0.051210
-2       1  1  1        1         1       P2   total  0.079362  0.017035
-3       1  1  1        1         1       P3   total -0.005417  0.012198
-8       1  2  1        1         1       P0   total  0.624575  0.131169
-9       1  2  1        1         1       P1   total  0.244182  0.050123
-10      1  2  1        1         1       P2   total  0.085877  0.017565
-11      1  2  1        1         1       P3   total  0.019478  0.006403
-4       2  1  1        1         1       P0   total  0.633925  0.260681
-5       2  1  1        1         1       P1   total  0.270615  0.110590
-6       2  1  1        1         1       P2   total  0.107281  0.042750
-7       2  1  1        1         1       P3   total  0.012098  0.005462
-12      2  2  1        1         1       P0   total  0.655214  0.153147
-13      2  2  1        1         1       P1   total  0.256141  0.060250
-14      2  2  1        1         1       P2   total  0.090641  0.020464
-15      2  2  1        1         1       P3   total  0.004822  0.003180
+0       1  1  1        1         1       P0   total  0.091929  0.011205
+1       1  1  1        1         1       P1   total  0.028084  0.003918
+2       1  1  1        1         1       P2   total  0.015660  0.001956
+3       1  1  1        1         1       P3   total  0.008276  0.001447
+8       1  2  1        1         1       P0   total  0.091987  0.008443
+9       1  2  1        1         1       P1   total  0.029939  0.002948
+10      1  2  1        1         1       P2   total  0.017195  0.001653
+11      1  2  1        1         1       P3   total  0.008134  0.001253
+4       2  1  1        1         1       P0   total  0.092595  0.008065
+5       2  1  1        1         1       P1   total  0.031339  0.002924
+6       2  1  1        1         1       P2   total  0.017716  0.001743
+7       2  1  1        1         1       P3   total  0.011042  0.001255
+12      2  2  1        1         1       P0   total  0.089840  0.005621
+13      2  2  1        1         1       P1   total  0.029381  0.002326
+14      2  2  1        1         1       P2   total  0.014856  0.002342
+15      2  2  1        1         1       P3   total  0.009345  0.001737
   mesh 1       group out nuclide mean std. dev.
        x  y  z                                 
-0      1  1  1         1   total  1.0  0.300047
-2      1  2  1         1   total  1.0  0.178169
-1      2  1  1         1   total  1.0  0.262180
-3      2  2  1         1   total  1.0  0.104797
+0      1  1  1         1   total  1.0  0.066520
+2      1  2  1         1   total  1.0  0.087934
+1      2  1  1         1   total  1.0  0.063390
+3      2  2  1         1   total  1.0  0.063791
   mesh 1       group out nuclide mean std. dev.
        x  y  z                                 
-0      1  1  1         1   total  1.0  0.300047
-2      1  2  1         1   total  1.0  0.178169
-1      2  1  1         1   total  1.0  0.262180
-3      2  2  1         1   total  1.0  0.108931
+0      1  1  1         1   total  1.0  0.068463
+2      1  2  1         1   total  1.0  0.091776
+1      2  1  1         1   total  1.0  0.064705
+3      2  2  1         1   total  1.0  0.063003
   mesh 1       group in nuclide          mean     std. dev.
        x  y  z                                             
-0      1  1  1        1   total  7.097008e-07  1.458546e-07
-2      1  2  1        1   total  4.407745e-07  7.903907e-08
-1      2  1  1        1   total  3.984535e-07  1.157576e-07
-3      2  2  1        1   total  4.750476e-07  6.207437e-08
+0      1  1  1        1   total  8.735713e-10  4.530341e-11
+2      1  2  1        1   total  8.821319e-10  3.206094e-11
+1      2  1  1        1   total  8.699208e-10  2.515246e-11
+3      2  2  1        1   total  8.738762e-10  1.734562e-11
   mesh 1       group in nuclide      mean std. dev.
        x  y  z                                     
-0      1  1  1        1   total  0.027311  0.007397
-2      1  2  1        1   total  0.017820  0.003054
-1      2  1  1        1   total  0.017783  0.004394
-3      2  2  1        1   total  0.020320  0.002598
+0      1  1  1        1   total  0.031799  0.002147
+2      1  2  1        1   total  0.031680  0.001263
+1      2  1  1        1   total  0.031989  0.001691
+3      2  2  1        1   total  0.030533  0.000994
   mesh 1       group in group out nuclide      mean std. dev.
        x  y  z                                               
-0      1  1  1        1         1   total  0.015584  0.003404
-2      1  2  1        1         1   total  0.017684  0.002499
-1      2  1  1        1         1   total  0.014200  0.003676
-3      2  2  1        1         1   total  0.022259  0.002508
+0      1  1  1        1         1   total  0.031056  0.001862
+2      1  2  1        1         1   total  0.032188  0.002420
+1      2  1  1        1         1   total  0.032304  0.002073
+3      2  2  1        1         1   total  0.031336  0.001614
    mesh 1       delayedgroup group in nuclide      mean     std. dev.
         x  y  z                                                      
-0       1  1  1            1        1   total  0.000006  1.689606e-06
-1       1  1  1            2        1   total  0.000033  8.718916e-06
-2       1  1  1            3        1   total  0.000032  8.323051e-06
-3       1  1  1            4        1   total  0.000072  1.866015e-05
-4       1  1  1            5        1   total  0.000031  7.654909e-06
-5       1  1  1            6        1   total  0.000013  3.206343e-06
-12      1  2  1            1        1   total  0.000004  6.723192e-07
-13      1  2  1            2        1   total  0.000022  3.706235e-06
-14      1  2  1            3        1   total  0.000022  3.674263e-06
-15      1  2  1            4        1   total  0.000052  8.774048e-06
-16      1  2  1            5        1   total  0.000024  4.168024e-06
-17      1  2  1            6        1   total  0.000010  1.726268e-06
-6       2  1  1            1        1   total  0.000004  1.003100e-06
-7       2  1  1            2        1   total  0.000022  5.425275e-06
-8       2  1  1            3        1   total  0.000021  5.324236e-06
-9       2  1  1            4        1   total  0.000050  1.251572e-05
-10      2  1  1            5        1   total  0.000022  5.762184e-06
-11      2  1  1            6        1   total  0.000009  2.391676e-06
-18      2  2  1            1        1   total  0.000005  5.962367e-07
-19      2  2  1            2        1   total  0.000025  3.200900e-06
-20      2  2  1            3        1   total  0.000025  3.127442e-06
-21      2  2  1            4        1   total  0.000058  7.296157e-06
-22      2  2  1            5        1   total  0.000026  3.298196e-06
-23      2  2  1            6        1   total  0.000011  1.370918e-06
+0       1  1  1            1        1   total  0.000007  4.734745e-07
+1       1  1  1            2        1   total  0.000036  2.443930e-06
+2       1  1  1            3        1   total  0.000035  2.333188e-06
+3       1  1  1            4        1   total  0.000078  5.231199e-06
+4       1  1  1            5        1   total  0.000032  2.144718e-06
+5       1  1  1            6        1   total  0.000013  8.984148e-07
+12      1  2  1            1        1   total  0.000007  2.770884e-07
+13      1  2  1            2        1   total  0.000036  1.430245e-06
+14      1  2  1            3        1   total  0.000035  1.365436e-06
+15      1  2  1            4        1   total  0.000078  3.061421e-06
+16      1  2  1            5        1   total  0.000032  1.255139e-06
+17      1  2  1            6        1   total  0.000013  5.257735e-07
+6       2  1  1            1        1   total  0.000007  3.731284e-07
+7       2  1  1            2        1   total  0.000037  1.925974e-06
+8       2  1  1            3        1   total  0.000035  1.838702e-06
+9       2  1  1            4        1   total  0.000079  4.122522e-06
+10      2  1  1            5        1   total  0.000032  1.690176e-06
+11      2  1  1            6        1   total  0.000014  7.080087e-07
+18      2  2  1            1        1   total  0.000007  2.050310e-07
+19      2  2  1            2        1   total  0.000035  1.058307e-06
+20      2  2  1            3        1   total  0.000033  1.010352e-06
+21      2  2  1            4        1   total  0.000075  2.265292e-06
+22      2  2  1            5        1   total  0.000031  9.287379e-07
+23      2  2  1            6        1   total  0.000013  3.890451e-07
    mesh 1       delayedgroup group out nuclide mean std. dev.
         x  y  z                                              
 0       1  1  1            1         1   total  0.0  0.000000
-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  0.0  0.000000
-4       1  1  1            5         1   total  0.0  0.000000
+1       1  1  1            2         1   total  1.0  1.414214
+2       1  1  1            3         1   total  1.0  0.868831
+3       1  1  1            4         1   total  1.0  1.414214
+4       1  1  1            5         1   total  1.0  1.414214
 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  0.0  0.000000
+13      1  2  1            2         1   total  1.0  0.866827
 14      1  2  1            3         1   total  0.0  0.000000
-15      1  2  1            4         1   total  0.0  0.000000
-16      1  2  1            5         1   total  0.0  0.000000
+15      1  2  1            4         1   total  1.0  0.455171
+16      1  2  1            5         1   total  1.0  0.868553
 17      1  2  1            6         1   total  0.0  0.000000
 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  0.0  0.000000
-9       2  1  1            4         1   total  0.0  0.000000
-10      2  1  1            5         1   total  0.0  0.000000
-11      2  1  1            6         1   total  0.0  0.000000
-18      2  2  1            1         1   total  0.0  0.000000
-19      2  2  1            2         1   total  0.0  0.000000
+7       2  1  1            2         1   total  1.0  1.414214
+8       2  1  1            3         1   total  1.0  1.414214
+9       2  1  1            4         1   total  1.0  0.674843
+10      2  1  1            5         1   total  1.0  1.414214
+11      2  1  1            6         1   total  1.0  0.866033
+18      2  2  1            1         1   total  1.0  1.414214
+19      2  2  1            2         1   total  1.0  1.414214
 20      2  2  1            3         1   total  1.0  1.414214
-21      2  2  1            4         1   total  0.0  0.000000
+21      2  2  1            4         1   total  1.0  0.579059
 22      2  2  1            5         1   total  0.0  0.000000
-23      2  2  1            6         1   total  0.0  0.000000
+23      2  2  1            6         1   total  1.0  1.414214
    mesh 1       delayedgroup group in nuclide      mean std. dev.
         x  y  z                                                  
-0       1  1  1            1        1   total  0.000228  0.000084
-1       1  1  1            2        1   total  0.001195  0.000438
-2       1  1  1            3        1   total  0.001153  0.000420
-3       1  1  1            4        1   total  0.002629  0.000950
-4       1  1  1            5        1   total  0.001125  0.000398
-5       1  1  1            6        1   total  0.000470  0.000166
-12      1  2  1            1        1   total  0.000225  0.000044
-13      1  2  1            2        1   total  0.001232  0.000242
-14      1  2  1            3        1   total  0.001216  0.000239
-15      1  2  1            4        1   total  0.002882  0.000570
-16      1  2  1            5        1   total  0.001345  0.000270
-17      1  2  1            6        1   total  0.000558  0.000112
-6       2  1  1            1        1   total  0.000228  0.000057
-7       2  1  1            2        1   total  0.001222  0.000309
-8       2  1  1            3        1   total  0.001193  0.000304
-9       2  1  1            4        1   total  0.002780  0.000713
-10      2  1  1            5        1   total  0.001250  0.000328
-11      2  1  1            6        1   total  0.000520  0.000136
-18      2  2  1            1        1   total  0.000227  0.000027
-19      2  2  1            2        1   total  0.001225  0.000143
-20      2  2  1            3        1   total  0.001201  0.000140
-21      2  2  1            4        1   total  0.002815  0.000326
-22      2  2  1            5        1   total  0.001284  0.000147
-23      2  2  1            6        1   total  0.000533  0.000061
+0       1  1  1            1        1   total  0.000221  0.000019
+1       1  1  1            2        1   total  0.001139  0.000096
+2       1  1  1            3        1   total  0.001087  0.000092
+3       1  1  1            4        1   total  0.002437  0.000206
+4       1  1  1            5        1   total  0.000999  0.000084
+5       1  1  1            6        1   total  0.000419  0.000035
+12      1  2  1            1        1   total  0.000222  0.000012
+13      1  2  1            2        1   total  0.001144  0.000060
+14      1  2  1            3        1   total  0.001092  0.000057
+15      1  2  1            4        1   total  0.002448  0.000129
+16      1  2  1            5        1   total  0.001004  0.000053
+17      1  2  1            6        1   total  0.000420  0.000022
+6       2  1  1            1        1   total  0.000221  0.000015
+7       2  1  1            2        1   total  0.001143  0.000078
+8       2  1  1            3        1   total  0.001091  0.000075
+9       2  1  1            4        1   total  0.002446  0.000167
+10      2  1  1            5        1   total  0.001003  0.000069
+11      2  1  1            6        1   total  0.000420  0.000029
+18      2  2  1            1        1   total  0.000220  0.000009
+19      2  2  1            2        1   total  0.001136  0.000047
+20      2  2  1            3        1   total  0.001084  0.000045
+21      2  2  1            4        1   total  0.002431  0.000100
+22      2  2  1            5        1   total  0.000997  0.000041
+23      2  2  1            6        1   total  0.000417  0.000017
    mesh 1       delayedgroup group in nuclide      mean std. dev.
         x  y  z                                                  
-0       1  1  1            1        1   total  0.013345  0.004923
-1       1  1  1            2        1   total  0.032674  0.011850
-2       1  1  1            3        1   total  0.120923  0.043307
-3       1  1  1            4        1   total  0.304289  0.106753
-4       1  1  1            5        1   total  0.855760  0.286466
-5       1  1  1            6        1   total  2.874120  0.965609
-12      1  2  1            1        1   total  0.013367  0.002548
-13      1  2  1            2        1   total  0.032520  0.006266
-14      1  2  1            3        1   total  0.121250  0.023544
-15      1  2  1            4        1   total  0.307552  0.060464
-16      1  2  1            5        1   total  0.867665  0.175131
-17      1  2  1            6        1   total  2.914635  0.587161
-6       2  1  1            1        1   total  0.013357  0.003345
-7       2  1  1            2        1   total  0.032590  0.008273
-8       2  1  1            3        1   total  0.121103  0.031074
-9       2  1  1            4        1   total  0.306111  0.080011
-10      2  1  1            5        1   total  0.862660  0.235694
-11      2  1  1            6        1   total  2.897534  0.788926
-18      2  2  1            1        1   total  0.013360  0.001587
-19      2  2  1            2        1   total  0.032564  0.003810
-20      2  2  1            3        1   total  0.121158  0.014038
-21      2  2  1            4        1   total  0.306653  0.035052
-22      2  2  1            5        1   total  0.864587  0.096680
-23      2  2  1            6        1   total  2.904111  0.325170
-   mesh 1       delayedgroup group in group out nuclide     mean std. dev.
-        x  y  z                                                           
-0       1  1  1            1        1         1   total  0.00000  0.000000
-1       1  1  1            2        1         1   total  0.00000  0.000000
-2       1  1  1            3        1         1   total  0.00000  0.000000
-3       1  1  1            4        1         1   total  0.00000  0.000000
-4       1  1  1            5        1         1   total  0.00000  0.000000
-5       1  1  1            6        1         1   total  0.00000  0.000000
-12      1  2  1            1        1         1   total  0.00000  0.000000
-13      1  2  1            2        1         1   total  0.00000  0.000000
-14      1  2  1            3        1         1   total  0.00000  0.000000
-15      1  2  1            4        1         1   total  0.00000  0.000000
-16      1  2  1            5        1         1   total  0.00000  0.000000
-17      1  2  1            6        1         1   total  0.00000  0.000000
-6       2  1  1            1        1         1   total  0.00000  0.000000
-7       2  1  1            2        1         1   total  0.00000  0.000000
-8       2  1  1            3        1         1   total  0.00000  0.000000
-9       2  1  1            4        1         1   total  0.00000  0.000000
-10      2  1  1            5        1         1   total  0.00000  0.000000
-11      2  1  1            6        1         1   total  0.00000  0.000000
-18      2  2  1            1        1         1   total  0.00000  0.000000
-19      2  2  1            2        1         1   total  0.00000  0.000000
-20      2  2  1            3        1         1   total  0.00015  0.000151
-21      2  2  1            4        1         1   total  0.00000  0.000000
-22      2  2  1            5        1         1   total  0.00000  0.000000
-23      2  2  1            6        1         1   total  0.00000  0.000000
+0       1  1  1            1        1   total  0.013336  0.001120
+1       1  1  1            2        1   total  0.032739  0.002751
+2       1  1  1            3        1   total  0.120780  0.010147
+3       1  1  1            4        1   total  0.302780  0.025438
+4       1  1  1            5        1   total  0.849490  0.071370
+5       1  1  1            6        1   total  2.853000  0.239696
+12      1  2  1            1        1   total  0.013336  0.000695
+13      1  2  1            2        1   total  0.032739  0.001707
+14      1  2  1            3        1   total  0.120780  0.006296
+15      1  2  1            4        1   total  0.302780  0.015784
+16      1  2  1            5        1   total  0.849490  0.044285
+17      1  2  1            6        1   total  2.853000  0.148730
+6       2  1  1            1        1   total  0.013336  0.000906
+7       2  1  1            2        1   total  0.032739  0.002224
+8       2  1  1            3        1   total  0.120780  0.008205
+9       2  1  1            4        1   total  0.302780  0.020570
+10      2  1  1            5        1   total  0.849490  0.057711
+11      2  1  1            6        1   total  2.853000  0.193821
+18      2  2  1            1        1   total  0.013336  0.000528
+19      2  2  1            2        1   total  0.032739  0.001296
+20      2  2  1            3        1   total  0.120780  0.004781
+21      2  2  1            4        1   total  0.302780  0.011986
+22      2  2  1            5        1   total  0.849490  0.033628
+23      2  2  1            6        1   total  2.853000  0.112940
+   mesh 1       delayedgroup group in group out nuclide      mean std. dev.
+        x  y  z                                                            
+0       1  1  1            1        1         1   total  0.000000  0.000000
+1       1  1  1            2        1         1   total  0.000055  0.000055
+2       1  1  1            3        1         1   total  0.000055  0.000034
+3       1  1  1            4        1         1   total  0.000052  0.000052
+4       1  1  1            5        1         1   total  0.000029  0.000029
+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  0.000058  0.000036
+14      1  2  1            3        1         1   total  0.000000  0.000000
+15      1  2  1            4        1         1   total  0.000149  0.000048
+16      1  2  1            5        1         1   total  0.000057  0.000035
+17      1  2  1            6        1         1   total  0.000000  0.000000
+6       2  1  1            1        1         1   total  0.000000  0.000000
+7       2  1  1            2        1         1   total  0.000027  0.000027
+8       2  1  1            3        1         1   total  0.000026  0.000026
+9       2  1  1            4        1         1   total  0.000105  0.000051
+10      2  1  1            5        1         1   total  0.000054  0.000054
+11      2  1  1            6        1         1   total  0.000051  0.000031
+18      2  2  1            1        1         1   total  0.000028  0.000028
+19      2  2  1            2        1         1   total  0.000025  0.000025
+20      2  2  1            3        1         1   total  0.000032  0.000032
+21      2  2  1            4        1         1   total  0.000080  0.000033
+22      2  2  1            5        1         1   total  0.000000  0.000000
+23      2  2  1            6        1         1   total  0.000027  0.000027

tests/regression_tests/mgxs_library_mesh/test.py

@@ -2,42 +2,67 @@ import hashlib
 
 import openmc
 import openmc.mgxs
+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.rectangular_prism(10.0, 10.0)
+    box2 = openmc.model.rectangular_prism(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
+
+    # Initialize a one-group structure
+    energy_groups = openmc.mgxs.EnergyGroups([0, 20.e6])
+
+    # Initialize MGXS Library for a few cross section types
+    # for one material-filled cell in the geometry
+    model.mgxs_lib = openmc.mgxs.Library(model.geometry)
+    model.mgxs_lib.by_nuclide = False
+
+    # Test all MGXS types
+    model.mgxs_lib.mgxs_types = openmc.mgxs.MGXS_TYPES + openmc.mgxs.MDGXS_TYPES
+    model.mgxs_lib.energy_groups = energy_groups
+    model.mgxs_lib.num_delayed_groups = 6
+    model.mgxs_lib.correction = None  # Avoid warning about P0 correction
+    model.mgxs_lib.legendre_order = 3
+    model.mgxs_lib.domain_type = 'mesh'
+
+    # Instantiate a tally mesh
+    mesh = openmc.RegularMesh(mesh_id=1)
+    mesh.dimension = [2, 2]
+    mesh.lower_left = [-100., -100.]
+    mesh.width = [100., 100.]
+
+    model.mgxs_lib.domains = [mesh]
+    model.mgxs_lib.build_library()
+
+    # Add tallies
+    model.mgxs_lib.add_to_tallies_file(model.tallies, merge=False)
+
+    return model
+
+
 class MGXSTestHarness(PyAPITestHarness):
-    def __init__(self, *args, **kwargs):
-        super().__init__(*args, **kwargs)
-
-        # Initialize a one-group structure
-        energy_groups = openmc.mgxs.EnergyGroups(group_edges=[0, 20.e6])
-
-        # Initialize MGXS Library for a few cross section types
-        # for one material-filled cell in the geometry
-        self.mgxs_lib = openmc.mgxs.Library(self._model.geometry)
-        self.mgxs_lib.by_nuclide = False
-
-        # Test all MGXS types
-        self.mgxs_lib.mgxs_types = openmc.mgxs.MGXS_TYPES + \
-                                   openmc.mgxs.MDGXS_TYPES
-        self.mgxs_lib.energy_groups = energy_groups
-        self.mgxs_lib.num_delayed_groups = 6
-        self.mgxs_lib.legendre_order = 3
-        self.mgxs_lib.domain_type = 'mesh'
-
-        # Instantiate a tally mesh
-        mesh = openmc.RegularMesh(mesh_id=1)
-        mesh.dimension = [2, 2]
-        mesh.lower_left = [-100., -100.]
-        mesh.width = [100., 100.]
-
-        self.mgxs_lib.domains = [mesh]
-        self.mgxs_lib.build_library()
-
-        # Add tallies
-        self.mgxs_lib.add_to_tallies_file(self._model.tallies, merge=False)
-
     def _get_results(self, hash_output=False):
         """Digest info in the statepoint and return as a string."""
 
@@ -45,13 +70,14 @@ class MGXSTestHarness(PyAPITestHarness):
         sp = openmc.StatePoint(self._sp_name)
 
         # Load the MGXS library from the statepoint
-        self.mgxs_lib.load_from_statepoint(sp)
+        mgxs_lib = self._model.mgxs_lib
+        mgxs_lib.load_from_statepoint(sp)
 
         # Build a string from Pandas Dataframe for each 1-group MGXS
         outstr = ''
-        for domain in self.mgxs_lib.domains:
-            for mgxs_type in self.mgxs_lib.mgxs_types:
-                mgxs = self.mgxs_lib.get_mgxs(domain, mgxs_type)
+        for domain in mgxs_lib.domains:
+            for mgxs_type in mgxs_lib.mgxs_types:
+                mgxs = mgxs_lib.get_mgxs(domain, mgxs_type)
                 df = mgxs.get_pandas_dataframe()
                 outstr += df.to_string() + '\n'
 
@@ -64,6 +90,6 @@ class MGXSTestHarness(PyAPITestHarness):
         return outstr
 
 
-def test_mgxs_library_mesh():
-    harness = MGXSTestHarness('statepoint.10.h5')
+def test_mgxs_library_mesh(model):
+    harness = MGXSTestHarness('statepoint.5.h5', model)
     harness.main()

tests/regression_tests/score_current/geometry.xml

@@ -1,181 +0,0 @@
-<?xml version="1.0"?>
-<geometry>
-
-  <surface id="1" type="z-cylinder" coeffs="0. 0. 0.41" />
-  <surface id="2" type="z-cylinder" coeffs="0. 0. 0.475" />
-  <surface id="3" type="z-cylinder" coeffs="0. 0. 0.56" />
-  <surface id="4" type="z-cylinder" coeffs="0. 0. 0.62" />
-  <surface id="5" type="z-cylinder" coeffs="0. 0. 187.6" />
-  <surface id="6" type="z-cylinder" coeffs="0. 0. 209.0" />
-  <surface id="7" type="z-cylinder" coeffs="0. 0. 229.0" />
-  <surface id="8" type="z-cylinder" coeffs="0. 0. 249.0" boundary="vacuum" />
-
-  <surface id="31" type="z-plane" coeffs="-229.0" boundary="vacuum" />
-  <surface id="32" type="z-plane" coeffs="-199.0" />
-  <surface id="33" type="z-plane" coeffs="-193.0" />
-  <surface id="34" type="z-plane" coeffs="-183.0" />
-  <surface id="35" type="z-plane" coeffs="0.0" />
-  <surface id="36" type="z-plane" coeffs="183.0" />
-  <surface id="37" type="z-plane" coeffs="203.0" />
-  <surface id="38" type="z-plane" coeffs="215.0" />
-  <surface id="39" type="z-plane" coeffs="223.0" boundary="vacuum" />
-
-  <!-- All geometry on base universe -->
-  <cell id="1"  fill="200"    region="  -6 34 -35" /> <!-- Lower core -->
-  <cell id="2"  fill="201"    region="  -6 35 -36" /> <!-- Upper core -->
-  <cell id="3"  material="8"  region="  -7 31 -32" /> <!-- Lower core plate region -->
-  <cell id="4"  material="9"  region="  -5 32 -33" /> <!-- Bottom nozzle region -->
-  <cell id="5"  material="12" region="  -5 33 -34" /> <!-- Bottom FA region -->
-  <cell id="6"  material="11" region="  -5 36 -37" /> <!-- Top FA region -->
-  <cell id="7"  material="10" region="  -5 37 -38" /> <!-- Top nozzle region -->
-  <cell id="8"  material="7"  region="  -7 38 -39" /> <!-- Upper plate region -->
-  <cell id="9"  material="4"  region="6 -7 32 -38" /> <!-- Downcomer -->
-  <cell id="10" material="5"  region="7 -8 31 -39" /> <!-- RPV -->
-  <cell id="11" material="6"  region="5 -6 32 -34" /> <!-- Bottom of radial reflector -->
-  <cell id="12" material="7"  region="5 -6 36 -38" /> <!-- Top of radial reflector -->
-
-  <!-- Fuel pin, cladding, cold water -->
-  <cell id="21" universe="1" material="1" region="-1"   />
-  <cell id="22" universe="1" material="2" region="1 -2" />
-  <cell id="23" universe="1" material="3" region="2"    />
-
-  <!-- Instrumentation guide tube -->
-  <cell id="24" universe="2" material="3" region="-3"   />
-  <cell id="25" universe="2" material="2" region="3 -4" />
-  <cell id="26" universe="2" material="3" region="4"    />
-
-  <!-- Fuel pin, cladding, hot water -->
-  <cell id="27" universe="3" material="1" region="-1"   />
-  <cell id="28" universe="3" material="2" region="1 -2" />
-  <cell id="29" universe="3" material="4" region="2"    />
-
-  <!-- Instrumentation guide tube -->
-  <cell id="30" universe="4" material="4" region="-3"   />
-  <cell id="31" universe="4" material="2" region="3 -4" />
-  <cell id="32" universe="4" material="4" region="4"    />
-
-  <!-- cell for water assembly (cold) -->
-  <cell id="50" universe="5" material="4" region="34 -35" />
-
-  <!-- containing cell for fuel assembly -->
-  <cell id="60" universe="6" fill="100"   region="34 -35" />
-
-  <!-- cell for water assembly (hot) -->
-  <cell id="70" universe="7" material="3" region="35 -36" />
-
-  <!-- containing cell for fuel assembly -->
-  <cell id="80" universe="8" fill="101"   region="35 -36" />
-
-  <!-- Fuel Assembly (Lower Half) -->
-  <lattice id="100">
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <pitch>1.26 1.26</pitch>
-    <universes>
-      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
-      1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1
-      1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1
-      1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
-      1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1
-      1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1
-      1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1
-      1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
-      1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1
-      1 1 1 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1
-    </universes>
-  </lattice>
-
-  <!-- Fuel Assembly (Upper Half) -->
-  <lattice id="101">
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <pitch>1.26 1.26</pitch>
-    <universes>
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3
-      3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3
-      3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-    </universes>
-  </lattice>
-
-  <!-- Core Lattice (Lower Half) -->
-  <lattice id="200">
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <pitch>21.42 21.42</pitch>
-    <universes>
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5
-      5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5
-      5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5
-      5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5
-      5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-    </universes>
-  </lattice>
-
-  <!-- Core Lattice (Upper Half) -->
-  <lattice id="201">
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <pitch>21.42 21.42</pitch>
-    <universes>
-      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
-      7 7 7 7 7 7 7 8 8 8 8 8 8 8 7 7 7 7 7 7 7
-      7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7
-      7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7
-      7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7
-      7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7
-    </universes>
-  </lattice>
-
-</geometry>

tests/regression_tests/score_current/inputs_true.dat

@@ -0,0 +1,55 @@
+<?xml version='1.0' encoding='utf-8'?>
+<geometry>
+  <cell id="1" material="1" region="1 -2 3 -4 10 -9" universe="1" />
+  <cell id="2" material="2" region="~(1 -2 3 -4) (5 -6 7 -8) 10 -9" universe="1" />
+  <surface coeffs="-5.0" id="1" name="minimum x" type="x-plane" />
+  <surface coeffs="5.0" id="2" name="maximum x" type="x-plane" />
+  <surface coeffs="-5.0" id="3" name="minimum y" type="y-plane" />
+  <surface coeffs="5.0" id="4" name="maximum y" type="y-plane" />
+  <surface boundary="reflective" coeffs="-10.0" id="5" name="minimum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="10.0" id="6" name="maximum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="-10.0" id="7" name="minimum y" type="y-plane" />
+  <surface boundary="reflective" coeffs="10.0" id="8" name="maximum y" type="y-plane" />
+  <surface boundary="vacuum" coeffs="10.0" id="9" type="z-plane" />
+  <surface boundary="vacuum" coeffs="-10.0" id="10" type="z-plane" />
+</geometry>
+<?xml version='1.0' encoding='utf-8'?>
+<materials>
+  <material depletable="true" id="1">
+    <density units="g/cm3" value="10.0" />
+    <nuclide ao="1.0" name="U235" />
+  </material>
+  <material id="2">
+    <density units="g/cm3" value="1.0" />
+    <nuclide ao="1.0" name="Zr90" />
+  </material>
+</materials>
+<?xml version='1.0' encoding='utf-8'?>
+<settings>
+  <run_mode>eigenvalue</run_mode>
+  <particles>1000</particles>
+  <batches>5</batches>
+  <inactive>0</inactive>
+</settings>
+<?xml version='1.0' encoding='utf-8'?>
+<tallies>
+  <mesh id="1">
+    <dimension>3 3 3</dimension>
+    <lower_left>-10.0 -10.0 -10.0</lower_left>
+    <upper_right>10.0 10.0 10.0</upper_right>
+  </mesh>
+  <filter id="1" type="meshsurface">
+    <bins>1</bins>
+  </filter>
+  <filter id="2" type="energy">
+    <bins>0.0 0.253 20000000.0</bins>
+  </filter>
+  <tally id="1">
+    <filters>1</filters>
+    <scores>current</scores>
+  </tally>
+  <tally id="2">
+    <filters>1 2</filters>
+    <scores>current</scores>
+  </tally>
+</tallies>

tests/regression_tests/score_current/materials.xml

@@ -1,270 +0,0 @@
-<?xml version="1.0"?>
-<materials>
-
-  <!-- Fuel composition -->
-  <material id="1">
-    <density value="10.062" units="g/cm3" />
-    <nuclide name="U234"   ao="4.9476e-6" />
-    <nuclide name="U235"   ao="4.8218e-4" />
-    <nuclide name="U236"   ao="9.0402e-5" />
-    <nuclide name="U238"   ao="2.1504e-2" />
-    <nuclide name="Np237"  ao="7.3733e-6" />
-    <nuclide name="Pu238"  ao="1.5148e-6" />
-    <nuclide name="Pu239"  ao="1.3955e-4" />
-    <nuclide name="Pu240"  ao="3.4405e-5" />
-    <nuclide name="Pu241"  ao="2.1439e-5" />
-    <nuclide name="Pu242"  ao="3.7422e-6" />
-    <nuclide name="Am241"  ao="4.5041e-7" />
-    <nuclide name="Am242_m1" ao="9.2301e-9" />
-    <nuclide name="Am243"  ao="4.7878e-7" />
-    <nuclide name="Cm242"  ao="1.0485e-7" />
-    <nuclide name="Cm243"  ao="1.4268e-9" />
-    <nuclide name="Cm244"  ao="8.8756e-8" />
-    <nuclide name="Cm245"  ao="3.5285e-9" />
-    <nuclide name="Mo95"   ao="2.6497e-5" />
-    <nuclide name="Tc99"   ao="3.2772e-5" />
-    <nuclide name="Ru101"  ao="3.0742e-5" />
-    <nuclide name="Ru103"  ao="2.3505e-6" />
-    <nuclide name="Ag109"  ao="2.0009e-6" />
-    <nuclide name="Xe135"  ao="1.0801e-8" />
-    <nuclide name="Cs133"  ao="3.4612e-5" />
-    <nuclide name="Nd143"  ao="2.6078e-5" />
-    <nuclide name="Nd145"  ao="1.9898e-5" />
-    <nuclide name="Sm147"  ao="1.6128e-6" />
-    <nuclide name="Sm149"  ao="1.1627e-7" />
-    <nuclide name="Sm150"  ao="7.1727e-6" />
-    <nuclide name="Sm151"  ao="5.4947e-7" />
-    <nuclide name="Sm152"  ao="3.0221e-6" />
-    <nuclide name="Eu153"  ao="2.6209e-6" />
-    <nuclide name="Gd155"  ao="1.5369e-9" />
-    <nuclide name="O16"    ao="4.5737e-2" />
-  </material>
-
-  <!-- Cladding composition -->
-  <material id="2">
-    <density value="5.77" units="g/cm3" />
-    <nuclide name="Zr90" ao="0.5145" />
-    <nuclide name="Zr91" ao="0.1122" />
-    <nuclide name="Zr92" ao="0.1715" />
-    <nuclide name="Zr94" ao="0.1738" />
-    <nuclide name="Zr96" ao="0.0280" />
-  </material>
-
-  <!-- Cold borated water -->
-  <material id="3">
-    <density value="0.07416" units="atom/b-cm" />
-    <nuclide name="H1" ao="2.0" />
-    <nuclide name="O16" ao="1.0" />
-    <nuclide name="B10" ao="6.490e-4" />
-    <nuclide name="B11" ao="2.689e-3" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Hot borated water -->
-  <material id="4">
-    <density value="0.06614" units="atom/b-cm" />
-    <nuclide name="H1"  ao="2.0" />
-    <nuclide name="O16" ao="1.0" />
-    <nuclide name="B10" ao="6.490e-4" />
-    <nuclide name="B11" ao="2.689e-3" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- RPV Composition -->
-  <material id="5">
-    <density value="7.9" units="g/cm3" />
-    <nuclide name="Fe54"  wo="0.05437098" />
-    <nuclide name="Fe56"  wo="0.88500663" />
-    <nuclide name="Fe57"  wo="0.0208008" />
-    <nuclide name="Fe58"  wo="0.00282159" />
-    <nuclide name="Ni58"  wo="0.0067198" />
-    <nuclide name="Ni60"  wo="0.0026776" />
-    <nuclide name="Ni61"  wo="0.0001183" />
-    <nuclide name="Ni62"  wo="0.0003835" />
-    <nuclide name="Ni64"  wo="0.0001008" />
-    <nuclide name="Mn55"  wo="0.01" />
-    <nuclide name="Mo92"  wo="0.000849" />
-    <nuclide name="Mo94"  wo="0.0005418" />
-    <nuclide name="Mo95"  wo="0.0009438" />
-    <nuclide name="Mo96"  wo="0.0010002" />
-    <nuclide name="Mo97"  wo="0.0005796" />
-    <nuclide name="Mo98"  wo="0.0014814" />
-    <nuclide name="Mo100" wo="0.0006042" />
-    <nuclide name="Si28"  wo="0.00367464" />
-    <nuclide name="Si29"  wo="0.00019336" />
-    <nuclide name="Si30"  wo="0.000132" />
-    <nuclide name="Cr50"  wo="0.00010435" />
-    <nuclide name="Cr52"  wo="0.002092475" />
-    <nuclide name="Cr53"  wo="0.00024185" />
-    <nuclide name="Cr54"  wo="6.1325e-05" />
-    <nuclide name="C0"  wo="0.0025" />
-    <nuclide name="Cu63"  wo="0.0013696" />
-    <nuclide name="Cu65"  wo="0.0006304" />
-  </material>
-
-  <!-- Lower radial reflector -->
-  <material id="6">
-    <density value="4.32" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0095661" />
-    <nuclide name="O16"  wo="0.0759107" />
-    <nuclide name="B10"  wo="3.08409e-5" />
-    <nuclide name="B11"  wo="1.40499e-4" />
-    <nuclide name="Fe54" wo="0.035620772088" />
-    <nuclide name="Fe56" wo="0.579805982228" />
-    <nuclide name="Fe57" wo="0.01362750048" />
-    <nuclide name="Fe58" wo="0.001848545204" />
-    <nuclide name="Ni58" wo="0.055298376566" />
-    <nuclide name="Ni60" wo="0.022034425592" />
-    <nuclide name="Ni61" wo="0.000973510811" />
-    <nuclide name="Ni62" wo="0.003155886695" />
-    <nuclide name="Ni64" wo="0.000829500336" />
-    <nuclide name="Mn55" wo="0.0182870" />
-    <nuclide name="Si28" wo="0.00839976771" />
-    <nuclide name="Si29" wo="0.00044199679" />
-    <nuclide name="Si30" wo="0.0003017355" />
-    <nuclide name="Cr50" wo="0.007251360806" />
-    <nuclide name="Cr52" wo="0.145407678031" />
-    <nuclide name="Cr53" wo="0.016806340306" />
-    <nuclide name="Cr54" wo="0.004261520857" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Upper radial reflector / Top plate region -->
-  <material id="7">
-    <density value="4.28" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0086117" />
-    <nuclide name="O16"  wo="0.0683369" />
-    <nuclide name="B10"  wo="2.77638e-5" />
-    <nuclide name="B11"  wo="1.26481e-4" />
-    <nuclide name="Fe54" wo="0.035953677186" />
-    <nuclide name="Fe56" wo="0.585224740891" />
-    <nuclide name="Fe57" wo="0.01375486056" />
-    <nuclide name="Fe58" wo="0.001865821363" />
-    <nuclide name="Ni58" wo="0.055815129186" />
-    <nuclide name="Ni60" wo="0.022240333032" />
-    <nuclide name="Ni61" wo="0.000982608081" />
-    <nuclide name="Ni62" wo="0.003185377845" />
-    <nuclide name="Ni64" wo="0.000837251856" />
-    <nuclide name="Mn55" wo="0.0184579" />
-    <nuclide name="Si28" wo="0.00847831314" />
-    <nuclide name="Si29" wo="0.00044612986" />
-    <nuclide name="Si30" wo="0.000304557" />
-    <nuclide name="Cr50" wo="0.00731912987" />
-    <nuclide name="Cr52" wo="0.146766614995" />
-    <nuclide name="Cr53" wo="0.01696340737" />
-    <nuclide name="Cr54" wo="0.004301347765" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Bottom plate region -->
-  <material id="8">
-    <density value="7.184" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0011505" />
-    <nuclide name="O16"  wo="0.0091296" />
-    <nuclide name="B10"  wo="3.70915e-6" />
-    <nuclide name="B11"  wo="1.68974e-5" />
-    <nuclide name="Fe54" wo="0.03855611055" />
-    <nuclide name="Fe56" wo="0.627585036425" />
-    <nuclide name="Fe57" wo="0.014750478" />
-    <nuclide name="Fe58" wo="0.002000875025" />
-    <nuclide name="Ni58" wo="0.059855207342" />
-    <nuclide name="Ni60" wo="0.023850159704" />
-    <nuclide name="Ni61" wo="0.001053732407" />
-    <nuclide name="Ni62" wo="0.003415945715" />
-    <nuclide name="Ni64" wo="0.000897854832" />
-    <nuclide name="Mn55" wo="0.0197940" />
-    <nuclide name="Si28" wo="0.00909197802" />
-    <nuclide name="Si29" wo="0.00047842098" />
-    <nuclide name="Si30" wo="0.000326601" />
-    <nuclide name="Cr50" wo="0.007848910646" />
-    <nuclide name="Cr52" wo="0.157390026871" />
-    <nuclide name="Cr53" wo="0.018191270146" />
-    <nuclide name="Cr54" wo="0.004612692337" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Bottom nozzle region -->
-  <material id="9">
-    <density value="2.53" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0245014" />
-    <nuclide name="O16"  wo="0.1944274" />
-    <nuclide name="B10"  wo="7.89917e-5" />
-    <nuclide name="B11"  wo="3.59854e-4" />
-    <nuclide name="Fe54" wo="0.030411411144" />
-    <nuclide name="Fe56" wo="0.495012237964" />
-    <nuclide name="Fe57" wo="0.01163454624" />
-    <nuclide name="Fe58" wo="0.001578204652" />
-    <nuclide name="Ni58" wo="0.047211231662" />
-    <nuclide name="Ni60" wo="0.018811987544" />
-    <nuclide name="Ni61" wo="0.000831139127" />
-    <nuclide name="Ni62" wo="0.002694352115" />
-    <nuclide name="Ni64" wo="0.000708189552" />
-    <nuclide name="Mn55" wo="0.0156126" />
-    <nuclide name="Si28" wo="0.007171335558" />
-    <nuclide name="Si29" wo="0.000377356542" />
-    <nuclide name="Si30" wo="0.0002576079" />
-    <nuclide name="Cr50" wo="0.006190885148" />
-    <nuclide name="Cr52" wo="0.124142524198" />
-    <nuclide name="Cr53" wo="0.014348496148" />
-    <nuclide name="Cr54" wo="0.003638294506" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Top nozzle region -->
-  <material id="10">
-    <density value="1.746" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0358870" />
-    <nuclide name="O16"  wo="0.2847761" />
-    <nuclide name="B10"  wo="1.15699e-4" />
-    <nuclide name="B11"  wo="5.27075e-4" />
-    <nuclide name="Fe54" wo="0.02644016154" />
-    <nuclide name="Fe56" wo="0.43037146399" />
-    <nuclide name="Fe57" wo="0.0101152584" />
-    <nuclide name="Fe58" wo="0.00137211607" />
-    <nuclide name="Ni58" wo="0.04104621835" />
-    <nuclide name="Ni60" wo="0.0163554502" />
-    <nuclide name="Ni61" wo="0.000722605975" />
-    <nuclide name="Ni62" wo="0.002342513875" />
-    <nuclide name="Ni64" wo="0.0006157116" />
-    <nuclide name="Mn55" wo="0.0135739" />
-    <nuclide name="Si28" wo="0.006234853554" />
-    <nuclide name="Si29" wo="0.000328078746" />
-    <nuclide name="Si30" wo="0.0002239677" />
-    <nuclide name="Cr50" wo="0.005382452306" />
-    <nuclide name="Cr52" wo="0.107931450781" />
-    <nuclide name="Cr53" wo="0.012474806806" />
-    <nuclide name="Cr54" wo="0.003163190107" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Top of Fuel Assemblies -->
-  <material id="11">
-    <density value="3.044" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0162913" />
-    <nuclide name="O16"  wo="0.1292776" />
-    <nuclide name="B10"  wo="5.25228e-5" />
-    <nuclide name="B11"  wo="2.39272e-4" />
-    <nuclide name="Zr90" wo="0.43313403903" />
-    <nuclide name="Zr91" wo="0.09549277374" />
-    <nuclide name="Zr92" wo="0.14759527104" />
-    <nuclide name="Zr94" wo="0.15280552077" />
-    <nuclide name="Zr96" wo="0.02511169542" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Bottom of Fuel Assemblies -->
-  <material id="12">
-    <density value="1.762" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0292856" />
-    <nuclide name="O16"  wo="0.2323919" />
-    <nuclide name="B10"  wo="9.44159e-5" />
-    <nuclide name="B11"  wo="4.30120e-4" />
-    <nuclide name="Zr90" wo="0.3741373658" />
-    <nuclide name="Zr91" wo="0.0824858164" />
-    <nuclide name="Zr92" wo="0.1274914944" />
-    <nuclide name="Zr94" wo="0.1319920622" />
-    <nuclide name="Zr96" wo="0.0216912612" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-</materials>

tests/regression_tests/score_current/settings.xml

@@ -1,18 +0,0 @@
-<?xml version="1.0"?>
-<settings>
-
-  <run_mode>eigenvalue</run_mode>
-  <batches>10</batches>
-  <inactive>5</inactive>
-  <particles>100</particles>
-
-  <source>
-    <space type="box">
-      <parameters>
-        -160 -160 -183
-         160  160  183
-      </parameters>
-    </space>
-  </source>
-
-</settings>

tests/regression_tests/score_current/tallies.xml

@@ -1,31 +0,0 @@
-<?xml version="1.0"?>
-<tallies>
-
-  <mesh id="1">
-    <type>regular</type>
-    <lower_left>-182.07 -182.07 -183.00</lower_left>
-    <upper_right>182.07 182.07 183.00</upper_right>
-    <dimension>17 17 17</dimension>
-  </mesh>
-
-  <filter id="1">
-    <type>meshsurface</type>
-    <bins>1</bins>
-  </filter>
-
-  <filter id="2">
-    <type>energy</type>
-    <bins>0. 0.253 20.0e6</bins>
-  </filter>
-
-  <tally id="1">
-    <filters>1</filters>
-    <scores>current</scores>
-  </tally>
-
-  <tally id="2">
-    <filters>1 2</filters>
-    <scores>current</scores>
-  </tally>
-
-</tallies>

tests/regression_tests/score_current/test.py

@@ -1,6 +1,53 @@
-from tests.testing_harness import HashedTestHarness
+import openmc
+import pytest
+
+from tests.testing_harness import PyAPITestHarness
 
 
-def test_score_current():
-    harness = HashedTestHarness('statepoint.10.h5')
+@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.rectangular_prism(10.0, 10.0)
+    box2 = openmc.model.rectangular_prism(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
+
+
+    mesh = openmc.Mesh()
+    mesh.lower_left = (-10.0, -10.0, -10.0)
+    mesh.upper_right = (10.0, 10.0, 10.0)
+    mesh.dimension = (3, 3, 3)
+
+    mesh_surface_filter = openmc.MeshSurfaceFilter(mesh)
+    energy_filter = openmc.EnergyFilter([0.0, 0.253, 20.0e6])
+
+    tally1 = openmc.Tally()
+    tally1.filters = [mesh_surface_filter]
+    tally1.scores = ['current']
+    tally2 = openmc.Tally()
+    tally2.filters = [mesh_surface_filter, energy_filter]
+    tally2.scores = ['current']
+    model.tallies.extend([tally1, tally2])
+
+    return model
+
+
+def test_score_current(model):
+    harness = PyAPITestHarness('statepoint.5.h5', model)
     harness.main()

tests/regression_tests/tally_aggregation/inputs_true.dat

@@ -1,311 +1,45 @@
 <?xml version='1.0' encoding='utf-8'?>
 <geometry>
-  <cell fill="200" id="1" region="-6 34 -35" universe="0" />
-  <cell fill="201" id="2" region="-6 35 -36" universe="0" />
-  <cell id="3" material="8" region="-7 31 -32" universe="0" />
-  <cell id="4" material="9" region="-5 32 -33" universe="0" />
-  <cell id="5" material="12" region="-5 33 -34" universe="0" />
-  <cell id="6" material="11" region="-5 36 -37" universe="0" />
-  <cell id="7" material="10" region="-5 37 -38" universe="0" />
-  <cell id="8" material="7" region="-7 38 -39" universe="0" />
-  <cell id="9" material="9" region="6 -7 32 -38" universe="0" />
-  <cell id="10" material="5" region="7 -8 31 -39" universe="0" />
-  <cell id="11" material="6" region="5 -6 32 -34" universe="0" />
-  <cell id="12" material="7" region="5 -6 36 -38" universe="0" />
-  <cell id="21" material="1" region="-1" universe="1" />
-  <cell id="22" material="2" region="1 -2" universe="1" />
-  <cell id="23" material="3" region="2" universe="1" />
-  <cell id="24" material="3" region="-3" universe="2" />
-  <cell id="25" material="2" region="3 -4" universe="2" />
-  <cell id="26" material="3" region="4" universe="2" />
-  <cell id="27" material="1" region="-1" universe="3" />
-  <cell id="28" material="2" region="1 -2" universe="3" />
-  <cell id="29" material="4" region="2" universe="3" />
-  <cell id="30" material="4" region="-3" universe="4" />
-  <cell id="31" material="2" region="3 -4" universe="4" />
-  <cell id="32" material="4" region="4" universe="4" />
-  <cell id="50" material="3" region="34 -35" universe="5" />
-  <cell fill="100" id="60" region="34 -35" universe="6" />
-  <cell id="70" material="4" region="35 -36" universe="7" />
-  <cell fill="101" id="80" region="35 -36" universe="8" />
-  <lattice id="100" name="Fuel assembly (lower half)">
-    <pitch>1.26 1.26</pitch>
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
+  <cell id="1" material="1" region="-1" universe="1" />
+  <cell id="2" material="2" region="1" universe="1" />
+  <cell fill="2" id="3" region="2 -3 4 -5" universe="3" />
+  <lattice id="2">
+    <pitch>1.2 1.2</pitch>
+    <outer>1</outer>
+    <dimension>2 2</dimension>
+    <lower_left>-1.2 -1.2</lower_left>
     <universes>
-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 
-1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 
-1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 
-1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 
-1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
-1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 
-1 1 1 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1 </universes>
+1 1 
+1 1 </universes>
   </lattice>
-  <lattice id="101" name="Fuel assembly (upper half)">
-    <pitch>1.26 1.26</pitch>
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <universes>
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3 
-3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3 
-3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 </universes>
-  </lattice>
-  <lattice id="200" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5 
-5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 
-5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 
-5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 
-5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 </universes>
-  </lattice>
-  <lattice id="201" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
-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 
-7 7 7 7 7 7 7 8 8 8 8 8 8 8 7 7 7 7 7 7 7 
-7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 
-7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 
-7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 
-7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 </universes>
-  </lattice>
-  <surface coeffs="0.0 0.0 0.41" id="1" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.475" id="2" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.56" id="3" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.62" id="4" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 187.6" id="5" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 209.0" id="6" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 229.0" id="7" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="0.0 0.0 249.0" id="8" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="-229.0" id="31" type="z-plane" />
-  <surface coeffs="-199.0" id="32" type="z-plane" />
-  <surface coeffs="-193.0" id="33" type="z-plane" />
-  <surface coeffs="-183.0" id="34" type="z-plane" />
-  <surface coeffs="0.0" id="35" type="z-plane" />
-  <surface coeffs="183.0" id="36" type="z-plane" />
-  <surface coeffs="203.0" id="37" type="z-plane" />
-  <surface coeffs="215.0" id="38" type="z-plane" />
-  <surface boundary="vacuum" coeffs="223.0" id="39" type="z-plane" />
+  <surface coeffs="0.0 0.0 0.4" id="1" type="z-cylinder" />
+  <surface boundary="reflective" coeffs="-1.2" id="2" name="minimum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="1.2" id="3" name="maximum x" type="x-plane" />
+  <surface boundary="reflective" coeffs="-1.2" id="4" name="minimum y" type="y-plane" />
+  <surface boundary="reflective" coeffs="1.2" id="5" name="maximum y" type="y-plane" />
 </geometry>
 <?xml version='1.0' encoding='utf-8'?>
 <materials>
-  <material depletable="true" id="1" name="UOX fuel">
-    <density units="g/cm3" value="10.062" />
-    <nuclide ao="4.9476e-06" name="U234" />
-    <nuclide ao="0.00048218" name="U235" />
-    <nuclide ao="0.021504" name="U238" />
-    <nuclide ao="1.0801e-08" name="Xe135" />
-    <nuclide ao="0.045737" name="O16" />
+  <material depletable="true" id="1" name="UO2">
+    <density units="g/cm3" value="10.29769" />
+    <nuclide ao="4.4843e-06" name="U234" />
+    <nuclide ao="0.00055815" name="U235" />
+    <nuclide ao="0.022408" name="U238" />
+    <nuclide ao="0.045829" name="O16" />
   </material>
-  <material id="2" name="Zircaloy">
-    <density units="g/cm3" value="5.77" />
-    <nuclide ao="0.5145" name="Zr90" />
-    <nuclide ao="0.1122" name="Zr91" />
-    <nuclide ao="0.1715" name="Zr92" />
-    <nuclide ao="0.1738" name="Zr94" />
-    <nuclide ao="0.028" name="Zr96" />
-  </material>
-  <material id="3" name="Cold borated water">
-    <density units="atom/b-cm" value="0.07416" />
+  <material id="2" name="light water">
+    <density units="g/cm3" value="1.0" />
     <nuclide ao="2.0" name="H1" />
     <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="4" name="Hot borated water">
-    <density units="atom/b-cm" value="0.06614" />
-    <nuclide ao="2.0" name="H1" />
-    <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="5" name="Reactor pressure vessel steel">
-    <density units="g/cm3" value="7.9" />
-    <nuclide name="Fe54" wo="0.05437098" />
-    <nuclide name="Fe56" wo="0.88500663" />
-    <nuclide name="Fe57" wo="0.0208008" />
-    <nuclide name="Fe58" wo="0.00282159" />
-    <nuclide name="Ni58" wo="0.0067198" />
-    <nuclide name="Ni60" wo="0.0026776" />
-    <nuclide name="Mn55" wo="0.01" />
-    <nuclide name="Cr52" wo="0.002092475" />
-    <nuclide name="C0" wo="0.0025" />
-    <nuclide name="Cu63" wo="0.0013696" />
-  </material>
-  <material id="6" name="Lower radial reflector">
-    <density units="g/cm3" value="4.32" />
-    <nuclide name="H1" wo="0.0095661" />
-    <nuclide name="O16" wo="0.0759107" />
-    <nuclide name="B10" wo="3.08409e-05" />
-    <nuclide name="B11" wo="0.000140499" />
-    <nuclide name="Fe54" wo="0.035620772088" />
-    <nuclide name="Fe56" wo="0.579805982228" />
-    <nuclide name="Fe57" wo="0.01362750048" />
-    <nuclide name="Fe58" wo="0.001848545204" />
-    <nuclide name="Ni58" wo="0.055298376566" />
-    <nuclide name="Mn55" wo="0.018287" />
-    <nuclide name="Cr52" wo="0.145407678031" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="7" name="Upper radial reflector / Top plate region">
-    <density units="g/cm3" value="4.28" />
-    <nuclide name="H1" wo="0.0086117" />
-    <nuclide name="O16" wo="0.0683369" />
-    <nuclide name="B10" wo="2.77638e-05" />
-    <nuclide name="B11" wo="0.000126481" />
-    <nuclide name="Fe54" wo="0.035953677186" />
-    <nuclide name="Fe56" wo="0.585224740891" />
-    <nuclide name="Fe57" wo="0.01375486056" />
-    <nuclide name="Fe58" wo="0.001865821363" />
-    <nuclide name="Ni58" wo="0.055815129186" />
-    <nuclide name="Mn55" wo="0.0184579" />
-    <nuclide name="Cr52" wo="0.146766614995" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="8" name="Bottom plate region">
-    <density units="g/cm3" value="7.184" />
-    <nuclide name="H1" wo="0.0011505" />
-    <nuclide name="O16" wo="0.0091296" />
-    <nuclide name="B10" wo="3.70915e-06" />
-    <nuclide name="B11" wo="1.68974e-05" />
-    <nuclide name="Fe54" wo="0.03855611055" />
-    <nuclide name="Fe56" wo="0.627585036425" />
-    <nuclide name="Fe57" wo="0.014750478" />
-    <nuclide name="Fe58" wo="0.002000875025" />
-    <nuclide name="Ni58" wo="0.059855207342" />
-    <nuclide name="Mn55" wo="0.019794" />
-    <nuclide name="Cr52" wo="0.157390026871" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="9" name="Bottom nozzle region">
-    <density units="g/cm3" value="2.53" />
-    <nuclide name="H1" wo="0.0245014" />
-    <nuclide name="O16" wo="0.1944274" />
-    <nuclide name="B10" wo="7.89917e-05" />
-    <nuclide name="B11" wo="0.000359854" />
-    <nuclide name="Fe54" wo="0.030411411144" />
-    <nuclide name="Fe56" wo="0.495012237964" />
-    <nuclide name="Fe57" wo="0.01163454624" />
-    <nuclide name="Fe58" wo="0.001578204652" />
-    <nuclide name="Ni58" wo="0.047211231662" />
-    <nuclide name="Mn55" wo="0.0156126" />
-    <nuclide name="Cr52" wo="0.124142524198" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="10" name="Top nozzle region">
-    <density units="g/cm3" value="1.746" />
-    <nuclide name="H1" wo="0.035887" />
-    <nuclide name="O16" wo="0.2847761" />
-    <nuclide name="B10" wo="0.000115699" />
-    <nuclide name="B11" wo="0.000527075" />
-    <nuclide name="Fe54" wo="0.02644016154" />
-    <nuclide name="Fe56" wo="0.43037146399" />
-    <nuclide name="Fe57" wo="0.0101152584" />
-    <nuclide name="Fe58" wo="0.00137211607" />
-    <nuclide name="Ni58" wo="0.04104621835" />
-    <nuclide name="Mn55" wo="0.0135739" />
-    <nuclide name="Cr52" wo="0.107931450781" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="11" name="Top of fuel assemblies">
-    <density units="g/cm3" value="3.044" />
-    <nuclide name="H1" wo="0.0162913" />
-    <nuclide name="O16" wo="0.1292776" />
-    <nuclide name="B10" wo="5.25228e-05" />
-    <nuclide name="B11" wo="0.000239272" />
-    <nuclide name="Zr90" wo="0.43313403903" />
-    <nuclide name="Zr91" wo="0.09549277374" />
-    <nuclide name="Zr92" wo="0.14759527104" />
-    <nuclide name="Zr94" wo="0.15280552077" />
-    <nuclide name="Zr96" wo="0.02511169542" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="12" name="Bottom of fuel assemblies">
-    <density units="g/cm3" value="1.762" />
-    <nuclide name="H1" wo="0.0292856" />
-    <nuclide name="O16" wo="0.2323919" />
-    <nuclide name="B10" wo="9.44159e-05" />
-    <nuclide name="B11" wo="0.00043012" />
-    <nuclide name="Zr90" wo="0.3741373658" />
-    <nuclide name="Zr91" wo="0.0824858164" />
-    <nuclide name="Zr92" wo="0.1274914944" />
-    <nuclide name="Zr94" wo="0.1319920622" />
-    <nuclide name="Zr96" wo="0.0216912612" />
     <sab name="c_H_in_H2O" />
   </material>
 </materials>
 <?xml version='1.0' encoding='utf-8'?>
 <settings>
   <run_mode>eigenvalue</run_mode>
-  <particles>100</particles>
+  <particles>1000</particles>
   <batches>10</batches>
   <inactive>5</inactive>
-  <source strength="1.0">
-    <space type="box">
-      <parameters>-160 -160 -183 160 160 183</parameters>
-    </space>
-  </source>
 </settings>
 <?xml version='1.0' encoding='utf-8'?>
 <tallies>
@@ -313,7 +47,7 @@
     <bins>0.0 0.253 1000.0 1000000.0 20000000.0</bins>
   </filter>
   <filter id="2" type="distribcell">
-    <bins>60</bins>
+    <bins>1</bins>
   </filter>
   <tally id="1" name="distribcell tally">
     <filters>1 2</filters>

tests/regression_tests/tally_aggregation/results_true.dat

@@ -1 +1,97 @@
-eac8fb56a8146b9e186ac9fb003753f4a0a18d4159d10e6fa51da4856baef66a10a0f5fb10c5727b51c6e44d81c147a8a7348ad9c9f7119a6ec33e0361082376
+[[1.63731762e-05 5.08325999e-04]
+ [3.27547470e-01 1.77506218e-01]
+ [1.89164083e-02 7.22719366e-01]], [[1.64200315e-05 5.45231503e-04]
+ [3.24031537e-01 1.75537230e-01]
+ [1.87708717e-02 7.26768216e-01]], [[1.67487818e-05 5.03394672e-04]
+ [3.07780931e-01 1.67166322e-01]
+ [1.97449893e-02 7.06598738e-01]], [[1.63603106e-05 6.10423337e-04]
+ [3.32313666e-01 1.79982864e-01]
+ [1.90686364e-02 7.22662206e-01]][[4.65536263e-07 4.34762669e-05]
+ [9.14451087e-03 4.56766386e-03]
+ [7.87091351e-04 1.04610084e-02]], [[1.70217471e-07 3.74604055e-05]
+ [9.18903111e-03 4.56228307e-03]
+ [1.74179620e-04 9.17281345e-03]], [[2.49291594e-07 1.81470751e-05]
+ [8.34746285e-03 4.15219947e-03]
+ [3.57935129e-04 1.00438242e-02]], [[4.12850822e-07 3.98122204e-05]
+ [1.38191650e-02 6.82224745e-03]
+ [6.79096490e-04 9.85922061e-03]][[1.03849782e-06 8.14983256e-04]
+ [1.13114721e+00 5.60394847e-01]
+ [1.40550899e-06 5.11848857e-01]], [[1.99773314e-06 1.03955500e-03]
+ [1.42269343e-01 9.92372469e-02]
+ [3.30482612e-05 8.08235307e-01]], [[1.45630159e-05 2.22446467e-04]
+ [1.30357824e-02 2.93669452e-02]
+ [3.05346682e-04 1.10154874e+00]], [[4.83030533e-05 9.03907895e-05]
+ [5.22127114e-03 1.11935954e-02]
+ [7.61611053e-02 4.57115627e-01]][[1.87165262e-08 1.43906416e-05]
+ [2.05916324e-02 1.01675733e-02]
+ [2.50902573e-08 8.54377830e-03]], [[1.12098060e-07 7.06870145e-05]
+ [2.16279434e-03 1.42142705e-03]
+ [1.22851164e-05 1.41445724e-02]], [[2.08629342e-07 1.63602148e-06]
+ [1.08988258e-04 2.01647731e-04]
+ [7.14052741e-06 9.13467415e-03]], [[6.49497971e-07 1.17295883e-06]
+ [7.03193479e-05 1.45388818e-04]
+ [1.11307638e-03 5.92861613e-03]][[0.28708077 0.27231775]], [[0.283269   0.26846215]], [[0.26933717 0.25561967]], [[0.29146272 0.27665912]], [[0.03591854 0.2267151 ]], [[0.03618374 0.23663228]], [[0.03393119 0.22268261]], [[0.03627092 0.22248212]], [[0.00333501 0.28502144]], [[0.00339378 0.2823686 ]], [[0.0032646  0.27622413]], [[0.0033623  0.28752397]], [[0.02014593 0.11667962]], [[0.01997231 0.11538764]], [[0.02100971 0.11974205]], [[0.02030272 0.11659029]][[0.00908247 0.00614665]], [[0.00911888 0.00556208]], [[0.00831969 0.00596124]], [[0.01375328 0.00849244]], [[0.00106067 0.00719168]], [[0.00113262 0.00790992]], [[0.00067545 0.00732313]], [[0.00134675 0.00584628]], [[5.86657354e-05 4.85962742e-03]], [[3.78231391e-05 3.26052035e-03]], [[7.89746053e-05 5.03120906e-03]], [[2.86395600e-05 4.89110417e-03]], [[0.00078861 0.00414495]], [[0.00017413 0.00090648]], [[0.00035855 0.00190835]], [[0.00068051 0.0036777 ]][[2.07154706e-04]
+ [4.29264961e-01]
+ [1.29926403e-01]], [[2.04124023e-04]
+ [4.23635331e-01]
+ [1.27891698e-01]], [[1.94482255e-04]
+ [4.02735295e-01]
+ [1.22027057e-01]], [[2.10260769e-04]
+ [4.35906468e-01]
+ [1.32005105e-01]], [[0.00022426]
+ [0.06105851]
+ [0.20135086]], [[0.00026389]
+ [0.0612101 ]
+ [0.21134203]], [[0.00023084]
+ [0.05761498]
+ [0.19876799]], [[0.00032256]
+ [0.061623  ]
+ [0.19680747]], [[5.87610156e-05]
+ [1.06427230e-02]
+ [2.77654967e-01]], [[5.94899925e-05]
+ [1.06822132e-02]
+ [2.75020675e-01]], [[5.93176564e-05]
+ [1.03968293e-02]
+ [2.69032575e-01]], [[5.94408186e-05]
+ [1.06809621e-02]
+ [2.80145865e-01]], [[3.45195544e-05]
+ [4.08749343e-03]
+ [1.32703540e-01]], [[3.41476180e-05]
+ [4.04112643e-03]
+ [1.31284684e-01]], [[3.55075881e-05]
+ [4.20014745e-03]
+ [1.36516110e-01]], [[3.45190823e-05]
+ [4.08609920e-03]
+ [1.32772398e-01]][[6.53616088e-06]
+ [1.01396032e-02]
+ [4.17862796e-03]], [[6.14101518e-06]
+ [1.01647874e-02]
+ [3.28144648e-03]], [[6.21879601e-06]
+ [9.29002877e-03]
+ [4.29521996e-03]], [[9.37998012e-06]
+ [1.53282674e-02]
+ [5.13014723e-03]], [[4.29725320e-05]
+ [1.28419933e-03]
+ [7.15501363e-03]], [[3.69392134e-05]
+ [1.38678579e-03]
+ [7.86925329e-03]], [[1.70223774e-05]
+ [7.65771551e-04]
+ [7.31421975e-03]], [[3.86750728e-05]
+ [1.59354492e-03]
+ [5.78376198e-03]], [[4.00936601e-07]
+ [1.10265266e-04]
+ [4.85873047e-03]], [[1.02736776e-06]
+ [7.78918832e-05]
+ [3.25980910e-03]], [[8.71027724e-07]
+ [1.64820060e-04]
+ [5.02912867e-03]], [[8.63231446e-07]
+ [8.45518855e-05]
+ [4.89045708e-03]], [[9.39068799e-07]
+ [1.12928697e-04]
+ [4.21779516e-03]], [[1.94712273e-07]
+ [2.39886479e-05]
+ [9.22741200e-04]], [[4.30155635e-07]
+ [5.18679547e-05]
+ [1.94104652e-03]], [[8.32395987e-07]
+ [1.00319931e-04]
+ [3.73878581e-03]]

tests/regression_tests/tally_aggregation/test.py

@@ -1,26 +1,61 @@
 import hashlib
 
 import openmc
+import pytest
 
 from tests.testing_harness import PyAPITestHarness
 
 
+@pytest.fixture
+def model():
+    model = openmc.model.Model()
+
+    fuel = openmc.Material(name='UO2')
+    fuel.set_density('g/cm3', 10.29769)
+    fuel.add_nuclide("U234", 4.4843e-6)
+    fuel.add_nuclide("U235", 5.5815e-4)
+    fuel.add_nuclide("U238", 2.2408e-2)
+    fuel.add_nuclide("O16", 4.5829e-2)
+    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([fuel, water])
+
+    cyl = openmc.ZCylinder(r=0.4)
+    pin = openmc.model.pin([cyl], [fuel, water])
+    d = 1.2
+    lattice = openmc.RectLattice()
+    lattice.lower_left = (-d, -d)
+    lattice.pitch = (d, d)
+    lattice.outer = pin
+    lattice.universes = [
+        [pin, pin],
+        [pin, pin],
+    ]
+    box = openmc.model.rectangular_prism(2*d, 2*d, boundary_type='reflective')
+    main_cell = openmc.Cell(fill=lattice, region=box)
+    model.geometry = openmc.Geometry([main_cell])
+
+    model.settings.batches = 10
+    model.settings.inactive = 5
+    model.settings.particles = 1000
+
+    energy_filter = openmc.EnergyFilter([0.0, 0.253, 1.0e3, 1.0e6, 20.0e6])
+    distrib_filter = openmc.DistribcellFilter(pin.cells[1])
+    tally = openmc.Tally(name='distribcell tally')
+    tally.filters = [energy_filter, distrib_filter]
+    tally.scores = ['nu-fission', 'total']
+    tally.nuclides = ['U234', 'U235', 'U238']
+    model.tallies.append(tally)
+
+    return model
+
+
+
 class TallyAggregationTestHarness(PyAPITestHarness):
-    def __init__(self, *args, **kwargs):
-        super().__init__(*args, **kwargs)
-
-        # Initialize the filters
-        energy_filter = openmc.EnergyFilter([0.0, 0.253, 1.0e3, 1.0e6, 20.0e6])
-        distrib_filter = openmc.DistribcellFilter(60)
-
-        # Initialized the tallies
-        tally = openmc.Tally(name='distribcell tally')
-        tally.filters = [energy_filter, distrib_filter]
-        tally.scores = ['nu-fission', 'total']
-        tally.nuclides = ['U234', 'U235', 'U238']
-        self._model.tallies.append(tally)
-
-    def _get_results(self, hash_output=True):
+    def _get_results(self, hash_output=False):
         """Digest info in the statepoint and return as a string."""
 
         # Read the statepoint file.
@@ -52,15 +87,9 @@ class TallyAggregationTestHarness(PyAPITestHarness):
         outstr += ', '.join(map(str, tally_sum.mean))
         outstr += ', '.join(map(str, tally_sum.std_dev))
 
-        # Hash the results if necessary
-        if hash_output:
-            sha512 = hashlib.sha512()
-            sha512.update(outstr.encode('utf-8'))
-            outstr = sha512.hexdigest()
-
         return outstr
 
 
-def test_tally_aggregation():
-    harness = TallyAggregationTestHarness('statepoint.10.h5')
+def test_tally_aggregation(model):
+    harness = TallyAggregationTestHarness('statepoint.10.h5', model)
     harness.main()

tests/regression_tests/tally_arithmetic/inputs_true.dat

@@ -1,338 +1,55 @@
 <?xml version='1.0' encoding='utf-8'?>
 <geometry>
-  <cell fill="200" id="1" region="-6 34 -35" universe="0" />
-  <cell fill="201" id="2" region="-6 35 -36" universe="0" />
-  <cell id="3" material="8" region="-7 31 -32" universe="0" />
-  <cell id="4" material="9" region="-5 32 -33" universe="0" />
-  <cell id="5" material="12" region="-5 33 -34" universe="0" />
-  <cell id="6" material="11" region="-5 36 -37" universe="0" />
-  <cell id="7" material="10" region="-5 37 -38" universe="0" />
-  <cell id="8" material="7" region="-7 38 -39" universe="0" />
-  <cell id="9" material="9" region="6 -7 32 -38" universe="0" />
-  <cell id="10" material="5" region="7 -8 31 -39" universe="0" />
-  <cell id="11" material="6" region="5 -6 32 -34" universe="0" />
-  <cell id="12" material="7" region="5 -6 36 -38" universe="0" />
-  <cell id="21" material="1" region="-1" universe="1" />
-  <cell id="22" material="2" region="1 -2" universe="1" />
-  <cell id="23" material="3" region="2" universe="1" />
-  <cell id="24" material="3" region="-3" universe="2" />
-  <cell id="25" material="2" region="3 -4" universe="2" />
-  <cell id="26" material="3" region="4" universe="2" />
-  <cell id="27" material="1" region="-1" universe="3" />
-  <cell id="28" material="2" region="1 -2" universe="3" />
-  <cell id="29" material="4" region="2" universe="3" />
-  <cell id="30" material="4" region="-3" universe="4" />
-  <cell id="31" material="2" region="3 -4" universe="4" />
-  <cell id="32" material="4" region="4" universe="4" />
-  <cell id="50" material="3" region="34 -35" universe="5" />
-  <cell fill="100" id="60" region="34 -35" universe="6" />
-  <cell id="70" material="4" region="35 -36" universe="7" />
-  <cell fill="101" id="80" region="35 -36" universe="8" />
-  <lattice id="100" name="Fuel assembly (lower half)">
-    <pitch>1.26 1.26</pitch>
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <universes>
-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 
-1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 
-1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 
-1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 
-1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 
-1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
-1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 
-1 1 1 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1 </universes>
-  </lattice>
-  <lattice id="101" name="Fuel assembly (upper half)">
-    <pitch>1.26 1.26</pitch>
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <universes>
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3 
-3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3 
-3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 
-3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 </universes>
-  </lattice>
-  <lattice id="200" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5 
-5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 
-5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 
-5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 
-5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 
-5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 
-5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 </universes>
-  </lattice>
-  <lattice id="201" name="Core lattice (lower half)">
-    <pitch>21.42 21.42</pitch>
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <universes>
-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 
-7 7 7 7 7 7 7 8 8 8 8 8 8 8 7 7 7 7 7 7 7 
-7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 
-7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 
-7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 
-7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 
-7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 </universes>
-  </lattice>
-  <surface coeffs="0.0 0.0 0.41" id="1" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.475" id="2" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.56" id="3" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 0.62" id="4" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 187.6" id="5" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 209.0" id="6" type="z-cylinder" />
-  <surface coeffs="0.0 0.0 229.0" id="7" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="0.0 0.0 249.0" id="8" type="z-cylinder" />
-  <surface boundary="vacuum" coeffs="-229.0" id="31" type="z-plane" />
-  <surface coeffs="-199.0" id="32" type="z-plane" />
-  <surface coeffs="-193.0" id="33" type="z-plane" />
-  <surface coeffs="-183.0" id="34" type="z-plane" />
-  <surface coeffs="0.0" id="35" type="z-plane" />
-  <surface coeffs="183.0" id="36" type="z-plane" />
-  <surface coeffs="203.0" id="37" type="z-plane" />
-  <surface coeffs="215.0" id="38" type="z-plane" />
-  <surface boundary="vacuum" coeffs="223.0" id="39" type="z-plane" />
+  <cell id="1" material="1" region="-1" universe="1" />
+  <cell id="2" material="2" region="1 -2" universe="1" />
+  <surface coeffs="0.0 0.0 5.0" id="1" type="z-cylinder" />
+  <surface boundary="vacuum" coeffs="0.0 0.0 10.0" id="2" type="z-cylinder" />
 </geometry>
 <?xml version='1.0' encoding='utf-8'?>
 <materials>
-  <material depletable="true" id="1" name="UOX fuel">
-    <density units="g/cm3" value="10.062" />
-    <nuclide ao="4.9476e-06" name="U234" />
-    <nuclide ao="0.00048218" name="U235" />
-    <nuclide ao="0.021504" name="U238" />
-    <nuclide ao="1.0801e-08" name="Xe135" />
-    <nuclide ao="0.045737" name="O16" />
+  <material depletable="true" id="1">
+    <density units="g/cm3" value="10.0" />
+    <nuclide ao="1.0" name="U234" />
+    <nuclide ao="4.0" name="U235" />
+    <nuclide ao="95.0" name="U238" />
   </material>
-  <material id="2" name="Zircaloy">
-    <density units="g/cm3" value="5.77" />
-    <nuclide ao="0.5145" name="Zr90" />
-    <nuclide ao="0.1122" name="Zr91" />
-    <nuclide ao="0.1715" name="Zr92" />
-    <nuclide ao="0.1738" name="Zr94" />
-    <nuclide ao="0.028" name="Zr96" />
-  </material>
-  <material id="3" name="Cold borated water">
-    <density units="atom/b-cm" value="0.07416" />
+  <material id="2" name="light water">
+    <density units="g/cm3" value="1.0" />
     <nuclide ao="2.0" name="H1" />
     <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="4" name="Hot borated water">
-    <density units="atom/b-cm" value="0.06614" />
-    <nuclide ao="2.0" name="H1" />
-    <nuclide ao="1.0" name="O16" />
-    <nuclide ao="0.000649" name="B10" />
-    <nuclide ao="0.002689" name="B11" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="5" name="Reactor pressure vessel steel">
-    <density units="g/cm3" value="7.9" />
-    <nuclide name="Fe54" wo="0.05437098" />
-    <nuclide name="Fe56" wo="0.88500663" />
-    <nuclide name="Fe57" wo="0.0208008" />
-    <nuclide name="Fe58" wo="0.00282159" />
-    <nuclide name="Ni58" wo="0.0067198" />
-    <nuclide name="Ni60" wo="0.0026776" />
-    <nuclide name="Mn55" wo="0.01" />
-    <nuclide name="Cr52" wo="0.002092475" />
-    <nuclide name="C0" wo="0.0025" />
-    <nuclide name="Cu63" wo="0.0013696" />
-  </material>
-  <material id="6" name="Lower radial reflector">
-    <density units="g/cm3" value="4.32" />
-    <nuclide name="H1" wo="0.0095661" />
-    <nuclide name="O16" wo="0.0759107" />
-    <nuclide name="B10" wo="3.08409e-05" />
-    <nuclide name="B11" wo="0.000140499" />
-    <nuclide name="Fe54" wo="0.035620772088" />
-    <nuclide name="Fe56" wo="0.579805982228" />
-    <nuclide name="Fe57" wo="0.01362750048" />
-    <nuclide name="Fe58" wo="0.001848545204" />
-    <nuclide name="Ni58" wo="0.055298376566" />
-    <nuclide name="Mn55" wo="0.018287" />
-    <nuclide name="Cr52" wo="0.145407678031" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="7" name="Upper radial reflector / Top plate region">
-    <density units="g/cm3" value="4.28" />
-    <nuclide name="H1" wo="0.0086117" />
-    <nuclide name="O16" wo="0.0683369" />
-    <nuclide name="B10" wo="2.77638e-05" />
-    <nuclide name="B11" wo="0.000126481" />
-    <nuclide name="Fe54" wo="0.035953677186" />
-    <nuclide name="Fe56" wo="0.585224740891" />
-    <nuclide name="Fe57" wo="0.01375486056" />
-    <nuclide name="Fe58" wo="0.001865821363" />
-    <nuclide name="Ni58" wo="0.055815129186" />
-    <nuclide name="Mn55" wo="0.0184579" />
-    <nuclide name="Cr52" wo="0.146766614995" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="8" name="Bottom plate region">
-    <density units="g/cm3" value="7.184" />
-    <nuclide name="H1" wo="0.0011505" />
-    <nuclide name="O16" wo="0.0091296" />
-    <nuclide name="B10" wo="3.70915e-06" />
-    <nuclide name="B11" wo="1.68974e-05" />
-    <nuclide name="Fe54" wo="0.03855611055" />
-    <nuclide name="Fe56" wo="0.627585036425" />
-    <nuclide name="Fe57" wo="0.014750478" />
-    <nuclide name="Fe58" wo="0.002000875025" />
-    <nuclide name="Ni58" wo="0.059855207342" />
-    <nuclide name="Mn55" wo="0.019794" />
-    <nuclide name="Cr52" wo="0.157390026871" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="9" name="Bottom nozzle region">
-    <density units="g/cm3" value="2.53" />
-    <nuclide name="H1" wo="0.0245014" />
-    <nuclide name="O16" wo="0.1944274" />
-    <nuclide name="B10" wo="7.89917e-05" />
-    <nuclide name="B11" wo="0.000359854" />
-    <nuclide name="Fe54" wo="0.030411411144" />
-    <nuclide name="Fe56" wo="0.495012237964" />
-    <nuclide name="Fe57" wo="0.01163454624" />
-    <nuclide name="Fe58" wo="0.001578204652" />
-    <nuclide name="Ni58" wo="0.047211231662" />
-    <nuclide name="Mn55" wo="0.0156126" />
-    <nuclide name="Cr52" wo="0.124142524198" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="10" name="Top nozzle region">
-    <density units="g/cm3" value="1.746" />
-    <nuclide name="H1" wo="0.035887" />
-    <nuclide name="O16" wo="0.2847761" />
-    <nuclide name="B10" wo="0.000115699" />
-    <nuclide name="B11" wo="0.000527075" />
-    <nuclide name="Fe54" wo="0.02644016154" />
-    <nuclide name="Fe56" wo="0.43037146399" />
-    <nuclide name="Fe57" wo="0.0101152584" />
-    <nuclide name="Fe58" wo="0.00137211607" />
-    <nuclide name="Ni58" wo="0.04104621835" />
-    <nuclide name="Mn55" wo="0.0135739" />
-    <nuclide name="Cr52" wo="0.107931450781" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="11" name="Top of fuel assemblies">
-    <density units="g/cm3" value="3.044" />
-    <nuclide name="H1" wo="0.0162913" />
-    <nuclide name="O16" wo="0.1292776" />
-    <nuclide name="B10" wo="5.25228e-05" />
-    <nuclide name="B11" wo="0.000239272" />
-    <nuclide name="Zr90" wo="0.43313403903" />
-    <nuclide name="Zr91" wo="0.09549277374" />
-    <nuclide name="Zr92" wo="0.14759527104" />
-    <nuclide name="Zr94" wo="0.15280552077" />
-    <nuclide name="Zr96" wo="0.02511169542" />
-    <sab name="c_H_in_H2O" />
-  </material>
-  <material id="12" name="Bottom of fuel assemblies">
-    <density units="g/cm3" value="1.762" />
-    <nuclide name="H1" wo="0.0292856" />
-    <nuclide name="O16" wo="0.2323919" />
-    <nuclide name="B10" wo="9.44159e-05" />
-    <nuclide name="B11" wo="0.00043012" />
-    <nuclide name="Zr90" wo="0.3741373658" />
-    <nuclide name="Zr91" wo="0.0824858164" />
-    <nuclide name="Zr92" wo="0.1274914944" />
-    <nuclide name="Zr94" wo="0.1319920622" />
-    <nuclide name="Zr96" wo="0.0216912612" />
     <sab name="c_H_in_H2O" />
   </material>
 </materials>
 <?xml version='1.0' encoding='utf-8'?>
 <settings>
   <run_mode>eigenvalue</run_mode>
-  <particles>100</particles>
-  <batches>10</batches>
-  <inactive>5</inactive>
-  <source strength="1.0">
-    <space type="box">
-      <parameters>-160 -160 -183 160 160 183</parameters>
-    </space>
-  </source>
+  <particles>1000</particles>
+  <batches>5</batches>
+  <inactive>0</inactive>
 </settings>
 <?xml version='1.0' encoding='utf-8'?>
 <tallies>
   <mesh id="1">
-    <dimension>2 2 2</dimension>
-    <lower_left>-160.0 -160.0 -183.0</lower_left>
-    <upper_right>160.0 160.0 183.0</upper_right>
+    <dimension>2 2</dimension>
+    <lower_left>-10.0 -10.0</lower_left>
+    <upper_right>10.0 10.0</upper_right>
   </mesh>
   <filter id="2" type="material">
-    <bins>1 3</bins>
+    <bins>1 2</bins>
   </filter>
   <filter id="1" type="energy">
-    <bins>0.0 2.53e-07 0.001 1.0 20.0</bins>
+    <bins>0.0 10.0 20000000.0</bins>
   </filter>
-  <filter id="3" type="distribcell">
-    <bins>60</bins>
-  </filter>
-  <filter id="4" type="mesh">
+  <filter id="3" type="mesh">
     <bins>1</bins>
   </filter>
   <tally id="1" name="tally 1">
-    <filters>2 1 3</filters>
+    <filters>2 1</filters>
     <nuclides>U234 U235</nuclides>
     <scores>nu-fission total</scores>
   </tally>
   <tally id="2" name="tally 2">
-    <filters>1 4</filters>
+    <filters>1 3</filters>
     <nuclides>U238 U235</nuclides>
     <scores>total fission</scores>
   </tally>

tests/regression_tests/tally_arithmetic/results_true.dat

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tests/regression_tests/tally_arithmetic/test.py

@@ -1,39 +1,61 @@
 import hashlib
 
+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('U234', 1.0)
+    fuel.add_nuclide('U235', 4.0)
+    fuel.add_nuclide('U238', 95.0)
+    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([fuel, water])
+
+    cyl1 = openmc.ZCylinder(r=5.0)
+    cyl2 = openmc.ZCylinder(r=10.0, boundary_type='vacuum')
+    cell1 = openmc.Cell(fill=fuel, region=-cyl1)
+    cell2 = openmc.Cell(fill=water, region=+cyl1 & -cyl2)
+    model.geometry = openmc.Geometry([cell1, cell2])
+
+    model.settings.batches = 5
+    model.settings.inactive = 0
+    model.settings.particles = 1000
+
+    mesh = openmc.RegularMesh()
+    mesh.dimension = (2, 2)
+    mesh.lower_left = (-10.0, -10.0)
+    mesh.upper_right = (10.0, 10.0)
+    energy_filter = openmc.EnergyFilter((0.0, 10.0, 20.0e6))
+    material_filter = openmc.MaterialFilter((fuel, water))
+    mesh_filter = openmc.MeshFilter(mesh)
+
+    tally = openmc.Tally(name='tally 1')
+    tally.filters = [material_filter, energy_filter]
+    tally.scores = ['nu-fission', 'total']
+    tally.nuclides = ['U234', 'U235']
+    model.tallies.append(tally)
+    tally = openmc.Tally(name='tally 2')
+    tally.filters = [energy_filter, mesh_filter]
+    tally.scores = ['total', 'fission']
+    tally.nuclides = ['U238', 'U235']
+    model.tallies.append(tally)
+
+    return model
+
+
 class TallyArithmeticTestHarness(PyAPITestHarness):
-    def __init__(self, *args, **kwargs):
-        super().__init__(*args, **kwargs)
-
-        # Initialize Mesh
-        mesh = openmc.RegularMesh(mesh_id=1)
-        mesh.dimension = [2, 2, 2]
-        mesh.lower_left = [-160.0, -160.0, -183.0]
-        mesh.upper_right = [160.0, 160.0, 183.0]
-
-        # Initialize the filters
-        energy_filter = openmc.EnergyFilter((0.0, 0.253e-6, 1.0e-3, 1.0, 20.0))
-        material_filter  = openmc.MaterialFilter((1, 3))
-        distrib_filter   = openmc.DistribcellFilter(60)
-        mesh_filter      = openmc.MeshFilter(mesh)
-
-        # Initialized the tallies
-        tally = openmc.Tally(name='tally 1')
-        tally.filters = [material_filter, energy_filter, distrib_filter]
-        tally.scores = ['nu-fission', 'total']
-        tally.nuclides = ['U234', 'U235']
-        self._model.tallies.append(tally)
-
-        tally = openmc.Tally(name='tally 2')
-        tally.filters = [energy_filter, mesh_filter]
-        tally.scores = ['total', 'fission']
-        tally.nuclides = ['U238', 'U235']
-        self._model.tallies.append(tally)
-
     def _get_results(self, hash_output=False):
         """Digest info in the statepoint and return as a string."""
 
@@ -45,27 +67,29 @@ class TallyArithmeticTestHarness(PyAPITestHarness):
         tally_2 = sp.get_tally(name='tally 2')
 
         # Perform all the tally arithmetic operations and output results
-        outstr = ''
-        tally_3 = tally_1 * tally_2
-        outstr += str(tally_3.mean)
+        output = []
+        with np.printoptions(precision=5, threshold=np.inf):
+            mean = (tally_1 * tally_2).mean
+            output.append(str(mean[np.nonzero(mean)]))
 
-        tally_3 = tally_1.hybrid_product(tally_2, '*', 'entrywise', 'tensor',
-                                         'tensor')
-        outstr += str(tally_3.mean)
+            mean = tally_1.hybrid_product(
+                tally_2, '*', 'entrywise', 'tensor', 'tensor').mean
+            output.append(str(mean[np.nonzero(mean)]))
 
-        tally_3 = tally_1.hybrid_product(tally_2, '*', 'entrywise', 'entrywise',
-                                         'tensor')
-        outstr += str(tally_3.mean)
+            mean = tally_1.hybrid_product(
+                tally_2, '*', 'entrywise', 'entrywise', 'tensor').mean
+            output.append(str(mean[np.nonzero(mean)]))
 
-        tally_3 = tally_1.hybrid_product(tally_2, '*', 'entrywise', 'tensor',
-                                         'entrywise')
-        outstr += str(tally_3.mean)
+            mean = tally_1.hybrid_product(
+                tally_2, '*', 'entrywise', 'tensor', 'entrywise').mean
+            output.append(str(mean[np.nonzero(mean)]))
 
-        tally_3 = tally_1.hybrid_product(tally_2, '*', 'entrywise', 'entrywise',
-                                         'entrywise')
-        outstr += str(tally_3.mean)
+            mean = tally_1.hybrid_product(
+                tally_2, '*', 'entrywise', 'entrywise', 'entrywise').mean
+            output.append(str(mean[np.nonzero(mean)]))
 
         # Hash the results if necessary
+        outstr = ''.join(output)
         if hash_output:
             sha512 = hashlib.sha512()
             sha512.update(outstr.encode('utf-8'))
@@ -74,6 +98,6 @@ class TallyArithmeticTestHarness(PyAPITestHarness):
         return outstr
 
 
-def test_tally_arithmetic():
-    harness = TallyArithmeticTestHarness('statepoint.10.h5')
+def test_tally_arithmetic(model):
+    harness = TallyArithmeticTestHarness('statepoint.5.h5', model)
     harness.main()

tests/regression_tests/tally_assumesep/geometry.xml

@@ -1,181 +1,9 @@
 <?xml version="1.0"?>
 <geometry>
-
-  <surface id="1" type="z-cylinder" coeffs="0. 0. 0.41" />
-  <surface id="2" type="z-cylinder" coeffs="0. 0. 0.475" />
-  <surface id="3" type="z-cylinder" coeffs="0. 0. 0.56" />
-  <surface id="4" type="z-cylinder" coeffs="0. 0. 0.62" />
-  <surface id="5" type="z-cylinder" coeffs="0. 0. 187.6" />
-  <surface id="6" type="z-cylinder" coeffs="0. 0. 209.0" />
-  <surface id="7" type="z-cylinder" coeffs="0. 0. 229.0" />
-  <surface id="8" type="z-cylinder" coeffs="0. 0. 249.0" boundary="vacuum" />
-
-  <surface id="31" type="z-plane" coeffs="-229.0" boundary="vacuum" />
-  <surface id="32" type="z-plane" coeffs="-199.0" />
-  <surface id="33" type="z-plane" coeffs="-193.0" />
-  <surface id="34" type="z-plane" coeffs="-183.0" />
-  <surface id="35" type="z-plane" coeffs="0.0" />
-  <surface id="36" type="z-plane" coeffs="183.0" />
-  <surface id="37" type="z-plane" coeffs="203.0" />
-  <surface id="38" type="z-plane" coeffs="215.0" />
-  <surface id="39" type="z-plane" coeffs="223.0" boundary="vacuum" />
-
-  <!-- All geometry on base universe -->
-  <cell id="1"  fill="200"    region="  -6 34 -35" /> <!-- Lower core -->
-  <cell id="2"  fill="201"    region="  -6 35 -36" /> <!-- Upper core -->
-  <cell id="3"  material="8"  region="  -7 31 -32" /> <!-- Lower core plate region -->
-  <cell id="4"  material="9"  region="  -5 32 -33" /> <!-- Bottom nozzle region -->
-  <cell id="5"  material="12" region="  -5 33 -34" /> <!-- Bottom FA region -->
-  <cell id="6"  material="11" region="  -5 36 -37" /> <!-- Top FA region -->
-  <cell id="7"  material="10" region="  -5 37 -38" /> <!-- Top nozzle region -->
-  <cell id="8"  material="7"  region="  -7 38 -39" /> <!-- Upper plate region -->
-  <cell id="9"  material="4"  region="6 -7 32 -38" /> <!-- Downcomer -->
-  <cell id="10" material="5"  region="7 -8 31 -39" /> <!-- RPV -->
-  <cell id="11" material="6"  region="5 -6 32 -34" /> <!-- Bottom of radial reflector -->
-  <cell id="12" material="7"  region="5 -6 36 -38" /> <!-- Top of radial reflector -->
-
-  <!-- Fuel pin, cladding, cold water -->
-  <cell id="21" universe="1" material="1" region="-1"   />
-  <cell id="22" universe="1" material="2" region="1 -2" />
-  <cell id="23" universe="1" material="3" region="2"    />
-
-  <!-- Instrumentation guide tube -->
-  <cell id="24" universe="2" material="3" region="-3"   />
-  <cell id="25" universe="2" material="2" region="3 -4" />
-  <cell id="26" universe="2" material="3" region="4"    />
-
-  <!-- Fuel pin, cladding, hot water -->
-  <cell id="27" universe="3" material="1" region="-1"   />
-  <cell id="28" universe="3" material="2" region="1 -2" />
-  <cell id="29" universe="3" material="4" region="2"    />
-
-  <!-- Instrumentation guide tube -->
-  <cell id="30" universe="4" material="4" region="-3"   />
-  <cell id="31" universe="4" material="2" region="3 -4" />
-  <cell id="32" universe="4" material="4" region="4"    />
-
-  <!-- cell for water assembly (cold) -->
-  <cell id="50" universe="5" material="4" region="34 -35" />
-
-  <!-- containing cell for fuel assembly -->
-  <cell id="60" universe="6" fill="100"   region="34 -35" />
-
-  <!-- cell for water assembly (hot) -->
-  <cell id="70" universe="7" material="3" region="35 -36" />
-
-  <!-- containing cell for fuel assembly -->
-  <cell id="80" universe="8" fill="101"   region="35 -36" />
-
-  <!-- Fuel Assembly (Lower Half) -->
-  <lattice id="100">
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <pitch>1.26 1.26</pitch>
-    <universes>
-      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
-      1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1
-      1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1
-      1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
-      1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1
-      1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1
-      1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1
-      1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
-      1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1
-      1 1 1 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1
-    </universes>
-  </lattice>
-
-  <!-- Fuel Assembly (Upper Half) -->
-  <lattice id="101">
-    <dimension>17 17</dimension>
-    <lower_left>-10.71 -10.71</lower_left>
-    <pitch>1.26 1.26</pitch>
-    <universes>
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3
-      3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 4 3 3 4 3 3 4 3 3 4 3 3 4 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3
-      3 3 3 3 3 4 3 3 4 3 3 4 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-      3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
-    </universes>
-  </lattice>
-
-  <!-- Core Lattice (Lower Half) -->
-  <lattice id="200">
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <pitch>21.42 21.42</pitch>
-    <universes>
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5
-      5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5
-      5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5
-      5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5
-      5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5
-      5 5 5 5 5 5 5 6 6 6 6 6 6 6 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-      5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
-    </universes>
-  </lattice>
-
-  <!-- Core Lattice (Upper Half) -->
-  <lattice id="201">
-    <dimension>21 21</dimension>
-    <lower_left>-224.91 -224.91</lower_left>
-    <pitch>21.42 21.42</pitch>
-    <universes>
-      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
-      7 7 7 7 7 7 7 8 8 8 8 8 8 8 7 7 7 7 7 7 7
-      7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7
-      7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7
-      7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7
-      7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7
-      7 7 7 7 7 7 7 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7
-    </universes>
-  </lattice>
-
+  <surface id="1" type="z-cylinder" coeffs="0. 0. 5.0" />
+  <surface id="2" type="z-cylinder" coeffs="0. 0. 10.0" />
+  <surface id="3" type="z-cylinder" coeffs="0. 0. 15.0" boundary="vacuum" />
+  <cell id="1" material="1" region="-1" />
+  <cell id="2" material="2" region="1 -2" />
+  <cell id="3" material="3" region="2 -3" />
 </geometry>

tests/regression_tests/tally_assumesep/materials.xml

@@ -1,270 +1,15 @@
 <?xml version="1.0"?>
 <materials>
-
-  <!-- Fuel composition -->
   <material id="1">
-    <density value="10.062" units="g/cm3" />
-    <nuclide name="U234"   ao="4.9476e-6" />
-    <nuclide name="U235"   ao="4.8218e-4" />
-    <nuclide name="U236"   ao="9.0402e-5" />
-    <nuclide name="U238"   ao="2.1504e-2" />
-    <nuclide name="Np237"  ao="7.3733e-6" />
-    <nuclide name="Pu238"  ao="1.5148e-6" />
-    <nuclide name="Pu239"  ao="1.3955e-4" />
-    <nuclide name="Pu240"  ao="3.4405e-5" />
-    <nuclide name="Pu241"  ao="2.1439e-5" />
-    <nuclide name="Pu242"  ao="3.7422e-6" />
-    <nuclide name="Am241"  ao="4.5041e-7" />
-    <nuclide name="Am242_m1" ao="9.2301e-9" />
-    <nuclide name="Am243"  ao="4.7878e-7" />
-    <nuclide name="Cm242"  ao="1.0485e-7" />
-    <nuclide name="Cm243"  ao="1.4268e-9" />
-    <nuclide name="Cm244"  ao="8.8756e-8" />
-    <nuclide name="Cm245"  ao="3.5285e-9" />
-    <nuclide name="Mo95"   ao="2.6497e-5" />
-    <nuclide name="Tc99"   ao="3.2772e-5" />
-    <nuclide name="Ru101"  ao="3.0742e-5" />
-    <nuclide name="Ru103"  ao="2.3505e-6" />
-    <nuclide name="Ag109"  ao="2.0009e-6" />
-    <nuclide name="Xe135"  ao="1.0801e-8" />
-    <nuclide name="Cs133"  ao="3.4612e-5" />
-    <nuclide name="Nd143"  ao="2.6078e-5" />
-    <nuclide name="Nd145"  ao="1.9898e-5" />
-    <nuclide name="Sm147"  ao="1.6128e-6" />
-    <nuclide name="Sm149"  ao="1.1627e-7" />
-    <nuclide name="Sm150"  ao="7.1727e-6" />
-    <nuclide name="Sm151"  ao="5.4947e-7" />
-    <nuclide name="Sm152"  ao="3.0221e-6" />
-    <nuclide name="Eu153"  ao="2.6209e-6" />
-    <nuclide name="Gd155"  ao="1.5369e-9" />
-    <nuclide name="O16"    ao="4.5737e-2" />
+    <density value="10.0" units="g/cm3" />
+    <nuclide name="U235" ao="1.0" />
   </material>
-
-  <!-- Cladding composition -->
   <material id="2">
-    <density value="5.77" units="g/cm3" />
-    <nuclide name="Zr90" ao="0.5145" />
-    <nuclide name="Zr91" ao="0.1122" />
-    <nuclide name="Zr92" ao="0.1715" />
-    <nuclide name="Zr94" ao="0.1738" />
-    <nuclide name="Zr96" ao="0.0280" />
+    <density value="0.01" units="g/cm3" />
+    <nuclide name="He4" ao="1.0" />
   </material>
-
-  <!-- Cold borated water -->
   <material id="3">
-    <density value="0.07416" units="atom/b-cm" />
-    <nuclide name="H1" ao="2.0" />
-    <nuclide name="O16" ao="1.0" />
-    <nuclide name="B10" ao="6.490e-4" />
-    <nuclide name="B11" ao="2.689e-3" />
-    <sab name="c_H_in_H2O" />
+    <density value="5.77" units="g/cm3" />
+    <nuclide name="Zr90" ao="1.0" />
   </material>
-
-  <!-- Hot borated water -->
-  <material id="4">
-    <density value="0.06614" units="atom/b-cm" />
-    <nuclide name="H1"  ao="2.0" />
-    <nuclide name="O16" ao="1.0" />
-    <nuclide name="B10" ao="6.490e-4" />
-    <nuclide name="B11" ao="2.689e-3" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- RPV Composition -->
-  <material id="5">
-    <density value="7.9" units="g/cm3" />
-    <nuclide name="Fe54"  wo="0.05437098" />
-    <nuclide name="Fe56"  wo="0.88500663" />
-    <nuclide name="Fe57"  wo="0.0208008" />
-    <nuclide name="Fe58"  wo="0.00282159" />
-    <nuclide name="Ni58"  wo="0.0067198" />
-    <nuclide name="Ni60"  wo="0.0026776" />
-    <nuclide name="Ni61"  wo="0.0001183" />
-    <nuclide name="Ni62"  wo="0.0003835" />
-    <nuclide name="Ni64"  wo="0.0001008" />
-    <nuclide name="Mn55"  wo="0.01" />
-    <nuclide name="Mo92"  wo="0.000849" />
-    <nuclide name="Mo94"  wo="0.0005418" />
-    <nuclide name="Mo95"  wo="0.0009438" />
-    <nuclide name="Mo96"  wo="0.0010002" />
-    <nuclide name="Mo97"  wo="0.0005796" />
-    <nuclide name="Mo98"  wo="0.0014814" />
-    <nuclide name="Mo100" wo="0.0006042" />
-    <nuclide name="Si28"  wo="0.00367464" />
-    <nuclide name="Si29"  wo="0.00019336" />
-    <nuclide name="Si30"  wo="0.000132" />
-    <nuclide name="Cr50"  wo="0.00010435" />
-    <nuclide name="Cr52"  wo="0.002092475" />
-    <nuclide name="Cr53"  wo="0.00024185" />
-    <nuclide name="Cr54"  wo="6.1325e-05" />
-    <nuclide name="C0"  wo="0.0025" />
-    <nuclide name="Cu63"  wo="0.0013696" />
-    <nuclide name="Cu65"  wo="0.0006304" />
-  </material>
-
-  <!-- Lower radial reflector -->
-  <material id="6">
-    <density value="4.32" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0095661" />
-    <nuclide name="O16"  wo="0.0759107" />
-    <nuclide name="B10"  wo="3.08409e-5" />
-    <nuclide name="B11"  wo="1.40499e-4" />
-    <nuclide name="Fe54" wo="0.035620772088" />
-    <nuclide name="Fe56" wo="0.579805982228" />
-    <nuclide name="Fe57" wo="0.01362750048" />
-    <nuclide name="Fe58" wo="0.001848545204" />
-    <nuclide name="Ni58" wo="0.055298376566" />
-    <nuclide name="Ni60" wo="0.022034425592" />
-    <nuclide name="Ni61" wo="0.000973510811" />
-    <nuclide name="Ni62" wo="0.003155886695" />
-    <nuclide name="Ni64" wo="0.000829500336" />
-    <nuclide name="Mn55" wo="0.0182870" />
-    <nuclide name="Si28" wo="0.00839976771" />
-    <nuclide name="Si29" wo="0.00044199679" />
-    <nuclide name="Si30" wo="0.0003017355" />
-    <nuclide name="Cr50" wo="0.007251360806" />
-    <nuclide name="Cr52" wo="0.145407678031" />
-    <nuclide name="Cr53" wo="0.016806340306" />
-    <nuclide name="Cr54" wo="0.004261520857" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Upper radial reflector / Top plate region -->
-  <material id="7">
-    <density value="4.28" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0086117" />
-    <nuclide name="O16"  wo="0.0683369" />
-    <nuclide name="B10"  wo="2.77638e-5" />
-    <nuclide name="B11"  wo="1.26481e-4" />
-    <nuclide name="Fe54" wo="0.035953677186" />
-    <nuclide name="Fe56" wo="0.585224740891" />
-    <nuclide name="Fe57" wo="0.01375486056" />
-    <nuclide name="Fe58" wo="0.001865821363" />
-    <nuclide name="Ni58" wo="0.055815129186" />
-    <nuclide name="Ni60" wo="0.022240333032" />
-    <nuclide name="Ni61" wo="0.000982608081" />
-    <nuclide name="Ni62" wo="0.003185377845" />
-    <nuclide name="Ni64" wo="0.000837251856" />
-    <nuclide name="Mn55" wo="0.0184579" />
-    <nuclide name="Si28" wo="0.00847831314" />
-    <nuclide name="Si29" wo="0.00044612986" />
-    <nuclide name="Si30" wo="0.000304557" />
-    <nuclide name="Cr50" wo="0.00731912987" />
-    <nuclide name="Cr52" wo="0.146766614995" />
-    <nuclide name="Cr53" wo="0.01696340737" />
-    <nuclide name="Cr54" wo="0.004301347765" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Bottom plate region -->
-  <material id="8">
-    <density value="7.184" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0011505" />
-    <nuclide name="O16"  wo="0.0091296" />
-    <nuclide name="B10"  wo="3.70915e-6" />
-    <nuclide name="B11"  wo="1.68974e-5" />
-    <nuclide name="Fe54" wo="0.03855611055" />
-    <nuclide name="Fe56" wo="0.627585036425" />
-    <nuclide name="Fe57" wo="0.014750478" />
-    <nuclide name="Fe58" wo="0.002000875025" />
-    <nuclide name="Ni58" wo="0.059855207342" />
-    <nuclide name="Ni60" wo="0.023850159704" />
-    <nuclide name="Ni61" wo="0.001053732407" />
-    <nuclide name="Ni62" wo="0.003415945715" />
-    <nuclide name="Ni64" wo="0.000897854832" />
-    <nuclide name="Mn55" wo="0.0197940" />
-    <nuclide name="Si28" wo="0.00909197802" />
-    <nuclide name="Si29" wo="0.00047842098" />
-    <nuclide name="Si30" wo="0.000326601" />
-    <nuclide name="Cr50" wo="0.007848910646" />
-    <nuclide name="Cr52" wo="0.157390026871" />
-    <nuclide name="Cr53" wo="0.018191270146" />
-    <nuclide name="Cr54" wo="0.004612692337" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Bottom nozzle region -->
-  <material id="9">
-    <density value="2.53" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0245014" />
-    <nuclide name="O16"  wo="0.1944274" />
-    <nuclide name="B10"  wo="7.89917e-5" />
-    <nuclide name="B11"  wo="3.59854e-4" />
-    <nuclide name="Fe54" wo="0.030411411144" />
-    <nuclide name="Fe56" wo="0.495012237964" />
-    <nuclide name="Fe57" wo="0.01163454624" />
-    <nuclide name="Fe58" wo="0.001578204652" />
-    <nuclide name="Ni58" wo="0.047211231662" />
-    <nuclide name="Ni60" wo="0.018811987544" />
-    <nuclide name="Ni61" wo="0.000831139127" />
-    <nuclide name="Ni62" wo="0.002694352115" />
-    <nuclide name="Ni64" wo="0.000708189552" />
-    <nuclide name="Mn55" wo="0.0156126" />
-    <nuclide name="Si28" wo="0.007171335558" />
-    <nuclide name="Si29" wo="0.000377356542" />
-    <nuclide name="Si30" wo="0.0002576079" />
-    <nuclide name="Cr50" wo="0.006190885148" />
-    <nuclide name="Cr52" wo="0.124142524198" />
-    <nuclide name="Cr53" wo="0.014348496148" />
-    <nuclide name="Cr54" wo="0.003638294506" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Top nozzle region -->
-  <material id="10">
-    <density value="1.746" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0358870" />
-    <nuclide name="O16"  wo="0.2847761" />
-    <nuclide name="B10"  wo="1.15699e-4" />
-    <nuclide name="B11"  wo="5.27075e-4" />
-    <nuclide name="Fe54" wo="0.02644016154" />
-    <nuclide name="Fe56" wo="0.43037146399" />
-    <nuclide name="Fe57" wo="0.0101152584" />
-    <nuclide name="Fe58" wo="0.00137211607" />
-    <nuclide name="Ni58" wo="0.04104621835" />
-    <nuclide name="Ni60" wo="0.0163554502" />
-    <nuclide name="Ni61" wo="0.000722605975" />
-    <nuclide name="Ni62" wo="0.002342513875" />
-    <nuclide name="Ni64" wo="0.0006157116" />
-    <nuclide name="Mn55" wo="0.0135739" />
-    <nuclide name="Si28" wo="0.006234853554" />
-    <nuclide name="Si29" wo="0.000328078746" />
-    <nuclide name="Si30" wo="0.0002239677" />
-    <nuclide name="Cr50" wo="0.005382452306" />
-    <nuclide name="Cr52" wo="0.107931450781" />
-    <nuclide name="Cr53" wo="0.012474806806" />
-    <nuclide name="Cr54" wo="0.003163190107" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Top of Fuel Assemblies -->
-  <material id="11">
-    <density value="3.044" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0162913" />
-    <nuclide name="O16"  wo="0.1292776" />
-    <nuclide name="B10"  wo="5.25228e-5" />
-    <nuclide name="B11"  wo="2.39272e-4" />
-    <nuclide name="Zr90" wo="0.43313403903" />
-    <nuclide name="Zr91" wo="0.09549277374" />
-    <nuclide name="Zr92" wo="0.14759527104" />
-    <nuclide name="Zr94" wo="0.15280552077" />
-    <nuclide name="Zr96" wo="0.02511169542" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
-  <!-- Bottom of Fuel Assemblies -->
-  <material id="12">
-    <density value="1.762" units="g/cm3" />
-    <nuclide name="H1"   wo="0.0292856" />
-    <nuclide name="O16"  wo="0.2323919" />
-    <nuclide name="B10"  wo="9.44159e-5" />
-    <nuclide name="B11"  wo="4.30120e-4" />
-    <nuclide name="Zr90" wo="0.3741373658" />
-    <nuclide name="Zr91" wo="0.0824858164" />
-    <nuclide name="Zr92" wo="0.1274914944" />
-    <nuclide name="Zr94" wo="0.1319920622" />
-    <nuclide name="Zr96" wo="0.0216912612" />
-    <sab name="c_H_in_H2O" />
-  </material>
-
 </materials>

tests/regression_tests/tally_assumesep/results_true.dat

@@ -1,11 +1,11 @@
 k-combined:
-9.581522E-01 4.261828E-02
+6.161485E-01 2.229530E-02
 tally 1:
-1.529084E+01
-4.769011E+01
+7.433231E+00
+1.122269E+01
 tally 2:
-3.198905E+00
-2.114128E+00
+2.545046E-01
+1.340485E-02
 tally 3:
-4.510603E+01
-4.183089E+02
+1.136947E+01
+2.646408E+01

tests/regression_tests/tally_assumesep/settings.xml

@@ -1,18 +1,12 @@
 <?xml version="1.0"?>
 <settings>
-
   <run_mode>eigenvalue</run_mode>
   <batches>10</batches>
   <inactive>5</inactive>
   <particles>100</particles>
-
   <source>
-    <space type="box">
-      <parameters>
-        -160 -160 -183
-         160  160  183
-      </parameters>
+    <space type="point">
+      <parameters>0.0 0.0 0.0</parameters>
     </space>
   </source>
-
 </settings>

tests/regression_tests/tally_assumesep/tallies.xml

@@ -5,17 +5,17 @@
 
   <filter id="1">
     <type>cell</type>
-    <bins>21</bins>
+    <bins>1</bins>
   </filter>
 
   <filter id="2">
     <type>cell</type>
-    <bins>22</bins>
+    <bins>2</bins>
   </filter>
 
   <filter id="3">
     <type>cell</type>
-    <bins>23</bins>
+    <bins>3</bins>
   </filter>
 
   <tally id="1">

tests/regression_tests/void/geometry.xml

@@ -1,40 +0,0 @@
-<?xml version="1.0"?>
-<geometry>
-
-  <!-- pu-met-fast-019 -->
-
-  <surface id="1"  type="sphere"     coeffs="0. 0. 0. 1.4" />
-  <surface id="3"  type="sphere"     coeffs="0. 0. 0. 5.35" />
-  <surface id="4"  type="sphere"     coeffs="0. 0. 1.05 5.35" />
-  <surface id="5"  type="z-cylinder" coeffs="0. 0. 5.50" />
-  <surface id="6"  type="z-cylinder" coeffs="0. 0. 1.1" />
-  <surface id="7"  type="sphere"     coeffs="0. 0. 0. 11." />
-  <surface id="8"  type="sphere"     coeffs="0. 0. 1.05 11." />
-  <surface id="9"  type="sphere"     coeffs="0. 0. 0. 11.15" />
-  <surface id="10" type="z-plane"    coeffs="0." />
-  <surface id="11" type="z-plane"    coeffs="1." />
-  <surface id="12" type="z-plane"    coeffs="1.20" />
-  <surface id="13" type="z-cylinder" coeffs="0. 0. 9.7" />
-  <surface id="14" type="z-cylinder" coeffs="0. 0. 2.5" />
-  <surface id="15" type="z-cylinder" coeffs="0. 0. 14." boundary="vacuum" />
-  <surface id="16" type="z-plane"    coeffs="-0.15" />
-  <surface id="17" type="z-plane"    coeffs="-14.15" boundary="vacuum" />
-  <surface id="18" type="z-plane"    coeffs="14."    boundary="vacuum" />
-
-  <cell id="1"  material="void" region="-1" />                  <!-- cavity -->
-  <cell id="2"  material="1"    region=" 1  -3" />              <!-- Pu Core -->
-  <cell id="3"  material="void" region=" 3  -4  12" />
-  <cell id="4"  material="void" region=" 3  -5  11 -12" />
-  <cell id="5"  material="2"    region=" 3  -7 -16" />          <!-- Bottom Reflector -->
-  <cell id="6"  material="2"    region=" 4   6  -8  12" />      <!-- top reflector -->
-  <cell id="7"  material="void" region=" 3  10 -11 -15" />
-  <cell id="8"  material="3"    region=" 5  11 -12 -15" />      <!-- diaphragm -->
-  <cell id="9"  material="void" region=" 7 -10  13 -15  17" />
-  <cell id="10" material="void" region=" 8  12 -15 -18" />
-  <cell id="11" material="4"    region=" 7  -9 -13 -10" />      <!-- copper cup -->
-  <cell id="12" material="3"    region=" 9 -10 -14  17" />      <!-- shaft -->
-  <cell id="13" material="void" region=" 9 -10 -13  14  17" />
-  <cell id="14" material="void" region=" 3  -7 -10  16" />
-  <cell id="15" material="void" region=" 4  -6  -8  12" />      <!-- polar hole in Top Reflector -->
-
-</geometry>

tests/regression_tests/void/inputs_true.dat

@@ -0,0 +1,132 @@
+<?xml version='1.0' encoding='utf-8'?>
+<geometry>
+  <cell id="1" material="1" region="-1" universe="1" />
+  <cell id="2" material="void" region="1 -2" universe="1" />
+  <cell id="3" material="1" region="2 -3" universe="1" />
+  <cell id="4" material="void" region="3 -4" universe="1" />
+  <cell id="5" material="1" region="4 -5" universe="1" />
+  <cell id="6" material="void" region="5 -6" universe="1" />
+  <cell id="7" material="1" region="6 -7" universe="1" />
+  <cell id="8" material="void" region="7 -8" universe="1" />
+  <cell id="9" material="1" region="8 -9" universe="1" />
+  <cell id="10" material="void" region="9 -10" universe="1" />
+  <cell id="11" material="1" region="10 -11" universe="1" />
+  <cell id="12" material="void" region="11 -12" universe="1" />
+  <cell id="13" material="1" region="12 -13" universe="1" />
+  <cell id="14" material="void" region="13 -14" universe="1" />
+  <cell id="15" material="1" region="14 -15" universe="1" />
+  <cell id="16" material="void" region="15 -16" universe="1" />
+  <cell id="17" material="1" region="16 -17" universe="1" />
+  <cell id="18" material="void" region="17 -18" universe="1" />
+  <cell id="19" material="1" region="18 -19" universe="1" />
+  <cell id="20" material="void" region="19 -20" universe="1" />
+  <cell id="21" material="1" region="20 -21" universe="1" />
+  <cell id="22" material="void" region="21 -22" universe="1" />
+  <cell id="23" material="1" region="22 -23" universe="1" />
+  <cell id="24" material="void" region="23 -24" universe="1" />
+  <cell id="25" material="1" region="24 -25" universe="1" />
+  <cell id="26" material="void" region="25 -26" universe="1" />
+  <cell id="27" material="1" region="26 -27" universe="1" />
+  <cell id="28" material="void" region="27 -28" universe="1" />
+  <cell id="29" material="1" region="28 -29" universe="1" />
+  <cell id="30" material="void" region="29 -30" universe="1" />
+  <cell id="31" material="1" region="30 -31" universe="1" />
+  <cell id="32" material="void" region="31 -32" universe="1" />
+  <cell id="33" material="1" region="32 -33" universe="1" />
+  <cell id="34" material="void" region="33 -34" universe="1" />
+  <cell id="35" material="1" region="34 -35" universe="1" />
+  <cell id="36" material="void" region="35 -36" universe="1" />
+  <cell id="37" material="1" region="36 -37" universe="1" />
+  <cell id="38" material="void" region="37 -38" universe="1" />
+  <cell id="39" material="1" region="38 -39" universe="1" />
+  <cell id="40" material="void" region="39 -40" universe="1" />
+  <cell id="41" material="1" region="40 -41" universe="1" />
+  <cell id="42" material="void" region="41 -42" universe="1" />
+  <cell id="43" material="1" region="42 -43" universe="1" />
+  <cell id="44" material="void" region="43 -44" universe="1" />
+  <cell id="45" material="1" region="44 -45" universe="1" />
+  <cell id="46" material="void" region="45 -46" universe="1" />
+  <cell id="47" material="1" region="46 -47" universe="1" />
+  <cell id="48" material="void" region="47 -48" universe="1" />
+  <cell id="49" material="1" region="48 -49" universe="1" />
+  <cell id="50" material="void" region="49 -50" universe="1" />
+  <cell id="51" material="1" region="50" universe="1" />
+  <surface coeffs="0.0 0.0 0.0 1.0" id="1" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 3.020408163265306" id="2" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 5.040816326530612" id="3" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 7.061224489795918" id="4" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 9.081632653061224" id="5" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 11.102040816326529" id="6" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 13.122448979591836" id="7" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 15.142857142857142" id="8" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 17.163265306122447" id="9" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 19.183673469387752" id="10" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 21.204081632653057" id="11" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 23.224489795918366" id="12" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 25.24489795918367" id="13" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 27.265306122448976" id="14" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 29.285714285714285" id="15" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 31.30612244897959" id="16" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 33.326530612244895" id="17" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 35.3469387755102" id="18" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 37.367346938775505" id="19" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 39.38775510204081" id="20" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 41.408163265306115" id="21" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 43.42857142857142" id="22" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 45.44897959183673" id="23" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 47.469387755102034" id="24" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 49.48979591836734" id="25" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 51.51020408163265" id="26" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 53.53061224489795" id="27" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 55.55102040816326" id="28" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 57.57142857142857" id="29" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 59.59183673469387" id="30" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 61.61224489795918" id="31" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 63.63265306122448" id="32" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 65.65306122448979" id="33" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 67.67346938775509" id="34" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 69.6938775510204" id="35" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 71.71428571428571" id="36" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 73.73469387755101" id="37" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 75.75510204081633" id="38" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 77.77551020408163" id="39" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 79.79591836734693" id="40" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 81.81632653061223" id="41" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 83.83673469387755" id="42" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 85.85714285714285" id="43" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 87.87755102040815" id="44" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 89.89795918367346" id="45" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 91.91836734693877" id="46" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 93.93877551020407" id="47" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 95.95918367346938" id="48" type="sphere" />
+  <surface coeffs="0.0 0.0 0.0 97.97959183673468" id="49" type="sphere" />
+  <surface boundary="vacuum" coeffs="0.0 0.0 0.0 100.0" id="50" type="sphere" />
+</geometry>
+<?xml version='1.0' encoding='utf-8'?>
+<materials>
+  <material id="1">
+    <density units="g/cm3" value="7.14" />
+    <nuclide ao="1.0" name="Zn64" />
+  </material>
+</materials>
+<?xml version='1.0' encoding='utf-8'?>
+<settings>
+  <run_mode>fixed source</run_mode>
+  <particles>1000</particles>
+  <batches>3</batches>
+  <source strength="1.0">
+    <space type="point">
+      <parameters>0.0 0.0 0.0</parameters>
+    </space>
+  </source>
+</settings>
+<?xml version='1.0' encoding='utf-8'?>
+<tallies>
+  <filter id="1" type="cell">
+    <bins>1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</bins>
+  </filter>
+  <tally id="1">
+    <filters>1</filters>
+    <scores>total</scores>
+  </tally>
+</tallies>

tests/regression_tests/void/materials.xml

@@ -1,61 +0,0 @@
-<?xml version="1.0"?>
-<materials>
-
-  <!-- pu-met-fast-019 -->
-
-  <!-- Plutonium -->
-  <material id="1">
-    <density value="15.4757" units="g/cm3" />
-    <nuclide name="Pu239" ao="3.3930e-02" />
-    <nuclide name="Pu240" ao="3.5043e-03" />
-    <nuclide name="Pu241" ao="3.9189e-04" />
-    <nuclide name="Ga69"  ao="1.3287e-03" />
-    <nuclide name="Ga71"  ao="8.8181e-04" />
-    <nuclide name="Ni58"  ao="9.6649e-04" />
-    <nuclide name="Ni60"  ao="3.7229e-04" />
-    <nuclide name="Ni61"  ao="1.6183e-05" />
-    <nuclide name="Ni62"  ao="5.1599e-05" />
-    <nuclide name="Ni64"  ao="1.3141e-05" />
-    <nuclide name="C0"  ao="3.0246e-03" />
-    <!-- <nuclide name="W180" ao="8.8920e-08" /> -->
-    <nuclide name="W182"  ao="1.9725e-05" />
-    <nuclide name="W183"  ao="1.0604e-05" />
-    <nuclide name="W184"  ao="2.2704e-05" />
-    <nuclide name="W186"  ao="2.1067e-05" />
-    <nuclide name="Fe54"  ao="1.9011e-05" />
-    <nuclide name="Fe56"  ao="2.9843e-04" />
-    <nuclide name="Fe57"  ao="6.8920e-06" />
-    <nuclide name="Fe58"  ao="9.1720e-07" />
-  </material>
-
-  <!-- Reflector -->
-  <material id="2">
-    <density value="1.8169" units="g/cm3" />
-    <nuclide name="Be9"  ao="1.2081e-01" />
-    <nuclide name="O16"  ao="8.2033e-05" />
-    <nuclide name="O17"  ao="3.1184e-08" />
-    <nuclide name="C0" ao="1.0020e-04" />
-    <nuclide name="Fe54" ao="2.9774e-06" />
-    <nuclide name="Fe56" ao="4.6739e-05" />
-    <nuclide name="Fe57" ao="1.0794e-06" />
-    <nuclide name="Fe58" ao="1.4365e-07" />
-    <sab name="c_Be" />
-  </material>
-
-  <!-- Steel Diaphragm and Steel Shaft -->
-  <material id="3">
-    <density value="7.5278" units="g/cm3" />
-    <nuclide name="Fe54" ao="4.7446e-03" />
-    <nuclide name="Fe56" ao="7.4480e-02" />
-    <nuclide name="Fe57" ao="1.7201e-03" />
-    <nuclide name="Fe58" ao="2.2891e-04" />
-  </material>
-
-  <!-- Copper Cup -->
-  <material id="4">
-    <density value="8.6913" units="g/cm3" />
-    <nuclide name="Cu63" ao="5.6972e-02" />
-    <nuclide name="Cu65" ao="2.5393e-02" />
-  </material>
-
-</materials>

tests/regression_tests/void/results_true.dat

@@ -1,2 +1,103 @@
-k-combined:
-9.612556E-01 1.990135E-02
+tally 1:
+8.636087E-01
+2.486134E-01
+0.000000E+00
+0.000000E+00
+2.848447E+00
+2.704761E+00
+0.000000E+00
+0.000000E+00
+3.944691E+00
+5.195294E+00
+0.000000E+00
+0.000000E+00
+4.822264E+00
+7.764351E+00
+0.000000E+00
+0.000000E+00
+5.295627E+00
+9.359046E+00
+0.000000E+00
+0.000000E+00
+5.331702E+00
+9.480054E+00
+0.000000E+00
+0.000000E+00
+5.598029E+00
+1.044833E+01
+0.000000E+00
+0.000000E+00
+5.803138E+00
+1.124136E+01
+0.000000E+00
+0.000000E+00
+5.768440E+00
+1.110547E+01
+0.000000E+00
+0.000000E+00
+5.554687E+00
+1.029492E+01
+0.000000E+00
+0.000000E+00
+5.503880E+00
+1.011832E+01
+0.000000E+00
+0.000000E+00
+5.059080E+00
+8.564408E+00
+0.000000E+00
+0.000000E+00
+4.718153E+00
+7.431929E+00
+0.000000E+00
+0.000000E+00
+4.575826E+00
+6.980348E+00
+0.000000E+00
+0.000000E+00
+4.283929E+00
+6.120164E+00
+0.000000E+00
+0.000000E+00
+3.997971E+00
+5.330979E+00
+0.000000E+00
+0.000000E+00
+3.735927E+00
+4.653022E+00
+0.000000E+00
+0.000000E+00
+3.302545E+00
+3.645387E+00
+0.000000E+00
+0.000000E+00
+3.082630E+00
+3.203343E+00
+0.000000E+00
+0.000000E+00
+2.775434E+00
+2.569844E+00
+0.000000E+00
+0.000000E+00
+2.518170E+00
+2.134420E+00
+0.000000E+00
+0.000000E+00
+2.233921E+00
+1.666795E+00
+0.000000E+00
+0.000000E+00
+1.829991E+00
+1.118883E+00
+0.000000E+00
+0.000000E+00
+1.420528E+00
+6.755061E-01
+0.000000E+00
+0.000000E+00
+9.856494E-01
+3.253539E-01
+0.000000E+00
+0.000000E+00
+0.000000E+00
+0.000000E+00

tests/regression_tests/void/settings.xml

@@ -1,16 +0,0 @@
-<?xml version="1.0"?>
-<settings>
-
-  <run_mode>eigenvalue</run_mode>
-  <batches>10</batches>
-  <inactive>5</inactive>
-  <particles>100</particles>
-
-  <source>
-    <space>
-      <type>point</type>
-      <parameters>0.0 0.0 0.0</parameters>
-    </space>
-  </source>
-
-</settings>

tests/regression_tests/void/test.py

@@ -1,6 +1,39 @@
-from tests.testing_harness import TestHarness
+import numpy as np
+import openmc
+import pytest
+
+from tests.testing_harness import PyAPITestHarness
+
+@pytest.fixture
+def model():
+    model = openmc.model.Model()
+
+    zn = openmc.Material()
+    zn.set_density('g/cm3', 7.14)
+    zn.add_nuclide('Zn64', 1.0)
+    model.materials.append(zn)
+
+    radii = np.linspace(1.0, 100.0)
+    surfs = [openmc.Sphere(r=r) for r in radii]
+    surfs[-1].boundary_type = 'vacuum'
+    cells = [openmc.Cell(fill=(zn if i % 2 == 0 else None), region=region)
+             for i, region in enumerate(openmc.model.subdivide(surfs))]
+    model.geometry = openmc.Geometry(cells)
+
+    model.settings.run_mode = 'fixed source'
+    model.settings.batches = 3
+    model.settings.particles = 1000
+    model.settings.source = openmc.Source(space=openmc.stats.Point())
+
+    cell_filter = openmc.CellFilter(cells)
+    tally = openmc.Tally()
+    tally.filters = [cell_filter]
+    tally.scores = ['total']
+    model.tallies.append(tally)
+
+    return model
 
 
-def test_void():
-    harness = TestHarness('statepoint.10.h5')
+def test_void(model):
+    harness = PyAPITestHarness('statepoint.3.h5', model)
     harness.main()

tests/testing_harness.py

@@ -72,10 +72,12 @@ class TestHarness(object):
         # Read the statepoint file.
         statepoint = glob.glob(self._sp_name)[0]
         with openmc.StatePoint(statepoint) as sp:
-            # Write out k-combined.
-            outstr = 'k-combined:\n'
-            form = '{0:12.6E} {1:12.6E}\n'
-            outstr += form.format(sp.k_combined.n, sp.k_combined.s)
+            outstr = ''
+            if sp.run_mode == 'eigenvalue':
+                # Write out k-combined.
+                outstr += 'k-combined:\n'
+                form = '{0:12.6E} {1:12.6E}\n'
+                outstr += form.format(sp.k_combined.n, sp.k_combined.s)
 
             # Write out tally data.
             for i, tally_ind in enumerate(sp.tallies):

tests/unit_tests/conftest.py

@@ -1,6 +1,17 @@
 import openmc
 import pytest
 
+from tests.regression_tests import config
+
+
+@pytest.fixture(scope='module')
+def mpi_intracomm():
+    if config['mpi']:
+        from mpi4py import MPI
+        return MPI.COMM_WORLD
+    else:
+        return None
+
 
 @pytest.fixture(scope='module')
 def uo2():