Merge pull request #1299 from pshriwise/dagmc_mat_temps

DagMC Material Temperatures

examples/jupyter/cad-based-geometry.ipynb

@@ -236,6 +236,13 @@
     "tallies.export_to_xml()"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "**Note:** Applying tally filters in DagMC models requires prior knowledge of the model. Here, we know that the fuel cell's volume ID in the CAD sofware is 1. To identify cells without use of CAD software, load them into the [OpenMC plotter](https://github.com/openmc/plotter) where cell, material, and volume IDs can be identified for native both OpenMC and DagMC geometries."
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},

src/dagmc.cpp

@@ -35,10 +35,9 @@ const bool dagmc_enabled = false;
 
 #ifdef DAGMC
 
-const std::string DAGMC_FILENAME = "dagmc.h5m";
-
 namespace openmc {
 
+const std::string DAGMC_FILENAME = "dagmc.h5m";
 
 namespace simulation {
 
@@ -54,8 +53,16 @@ moab::DagMC* DAG;
 } // namespace model
 
 
+void check_dagmc_file() {
+  std::string filename = settings::path_input + DAGMC_FILENAME;
+  if (!file_exists(filename)) {
+    fatal_error("Geometry DAGMC file '" + filename + "' does not exist!");
+  }
+}
+
 bool get_uwuw_materials_xml(std::string& s) {
-  UWUW uwuw(DAGMC_FILENAME.c_str());
+  check_dagmc_file();
+  UWUW uwuw((settings::path_input + DAGMC_FILENAME).c_str());
 
   std::stringstream ss;
   bool uwuw_mats_present = false;
@@ -133,7 +140,7 @@ void legacy_assign_material(const std::string& mat_string, DAGCell* c)
   }
 
   if (settings::verbosity >= 10) {
-    Material* m = model::materials[model::material_map[c->material_[0]]].get();
+    const auto& m = model::materials[model::material_map.at(c->material_[0])];
     std::stringstream msg;
     msg << "DAGMC material " << mat_string << " was assigned";
     if (mat_found_by_name) {
@@ -147,14 +154,18 @@ void legacy_assign_material(const std::string& mat_string, DAGCell* c)
 
 void load_dagmc_geometry()
 {
+  check_dagmc_file();
+
   if (!model::DAG) {
     model::DAG = new moab::DagMC();
   }
 
+
+  std::string filename = settings::path_input + DAGMC_FILENAME;
   // --- Materials ---
 
   // create uwuw instance
-  UWUW uwuw(DAGMC_FILENAME.c_str());
+  UWUW uwuw(filename.c_str());
 
   // check for uwuw material definitions
   bool using_uwuw = !uwuw.material_library.empty();
@@ -167,7 +178,7 @@ void load_dagmc_geometry()
   int32_t dagmc_univ_id = 0; // universe is always 0 for DAGMC runs
 
   // load the DAGMC geometry
-  moab::ErrorCode rval = model::DAG->load_file(DAGMC_FILENAME.c_str());
+  moab::ErrorCode rval = model::DAG->load_file(filename.c_str());
   MB_CHK_ERR_CONT(rval);
 
   // initialize acceleration data structures
@@ -215,17 +226,6 @@ void load_dagmc_geometry()
       model::universes[it->second]->cells_.push_back(i);
     }
 
-    // check for temperature assignment
-    std::string temp_value;
-    if (model::DAG->has_prop(vol_handle, "temp")) {
-      rval = model::DAG->prop_value(vol_handle, "temp", temp_value);
-      MB_CHK_ERR_CONT(rval);
-      double temp = std::stod(temp_value);
-      c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * temp));
-    } else {
-      c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * settings::temperature_default));
-    }
-
     // MATERIALS
 
     if (model::DAG->is_implicit_complement(vol_handle)) {
@@ -295,6 +295,26 @@ void load_dagmc_geometry()
         legacy_assign_material(mat_value, c);
       }
     }
+
+    // check for temperature assignment
+    std::string temp_value;
+
+    // no temperature if void
+    if (c->material_[0] == MATERIAL_VOID) continue;
+
+    // assign cell temperature
+    const auto& mat = model::materials[model::material_map.at(c->material_[0])];
+    if (model::DAG->has_prop(vol_handle, "temp")) {
+      rval = model::DAG->prop_value(vol_handle, "temp", temp_value);
+      MB_CHK_ERR_CONT(rval);
+      double temp = std::stod(temp_value);
+      c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * temp));
+    } else if (mat->temperature_ > 0.0) {
+      c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * mat->temperature_));
+    } else {
+      c->sqrtkT_.push_back(std::sqrt(K_BOLTZMANN * settings::temperature_default));
+    }
+
   }
 
   // allocate the cell overlap count if necessary
@@ -369,11 +389,7 @@ void load_dagmc_geometry()
 void read_geometry_dagmc()
 {
   // Check if dagmc.h5m exists
-  std::string filename = settings::path_input + "dagmc.h5m";
-  if (!file_exists(filename)) {
-    fatal_error("Geometry DAGMC file '" + filename + "' does not exist!");
-  }
-
+  check_dagmc_file();
   write_message("Reading DAGMC geometry...", 5);
   load_dagmc_geometry();
 

src/summary.cpp

@@ -92,6 +92,7 @@ void write_geometry(hid_t file)
 #ifdef DAGMC
   if (settings::dagmc) {
     write_attribute(geom_group, "dagmc", 1);
+    close_group(geom_group);
     return;
   }
 #endif

tests/regression_tests/dagmc/legacy/test.py

@@ -1,6 +1,5 @@
 import openmc
 import openmc.capi
-from openmc.stats import Box
 
 import pytest
 from tests.testing_harness import PyAPITestHarness
@@ -17,8 +16,10 @@ def test_dagmc():
     model.settings.inactive = 0
     model.settings.particles = 100
 
-    source = openmc.Source(space=Box([-4, -4, -4],
-                                     [ 4,  4,  4]))
+    source_box = openmc.stats.Box([-4, -4, -4],
+                                  [ 4,  4,  4])
+    source = openmc.Source(space=source_box)
+
     model.settings.source = source
 
     model.settings.dagmc = True

tests/unit_tests/dagmc/dagmc.h5m

@@ -0,0 +1 @@
+../../regression_tests/dagmc/legacy/dagmc.h5m

tests/unit_tests/dagmc/test.py

@@ -0,0 +1,74 @@
+import shutil
+
+import numpy as np
+import pytest
+
+import openmc
+import openmc.capi
+
+from tests import cdtemp
+
+pytestmark = pytest.mark.skipif(
+    not openmc.capi._dagmc_enabled(),
+    reason="DAGMC CAD geometry is not enabled.")
+
+
+@pytest.fixture(scope="module", autouse=True)
+def dagmc_model(request):
+
+    model = openmc.model.Model()
+
+    # settings
+    model.settings.batches = 5
+    model.settings.inactive = 0
+    model.settings.particles = 100
+    model.settings.temperature = {'tolerance': 50.0}
+    model.settings.verbosity = 1
+    source_box = openmc.stats.Box([ -4, -4, -4 ],
+                                  [  4,  4,  4 ])
+    source = openmc.Source(space=source_box)
+    model.settings.source = source
+
+    model.settings.dagmc = True
+
+    # tally
+    tally = openmc.Tally()
+    tally.scores = ['total']
+    tally.filters = [openmc.CellFilter(1)]
+    model.tallies = [tally]
+
+    # materials
+    u235 = openmc.Material(name="fuel")
+    u235.add_nuclide('U235', 1.0, 'ao')
+    u235.set_density('g/cc', 11)
+    u235.id = 40
+    u235.temperature = 320
+
+    water = openmc.Material(name="water")
+    water.add_nuclide('H1', 2.0, 'ao')
+    water.add_nuclide('O16', 1.0, 'ao')
+    water.set_density('g/cc', 1.0)
+    water.add_s_alpha_beta('c_H_in_H2O')
+    water.id = 41
+
+    mats = openmc.Materials([u235, water])
+    model.materials = mats
+
+    # location of  dagmc file in test directory
+    dagmc_file = request.fspath.dirpath() + "/dagmc.h5m"
+    # move to a temporary directory
+    with cdtemp():
+        shutil.copyfile(dagmc_file, "./dagmc.h5m")
+        model.export_to_xml()
+        openmc.capi.init()
+        yield
+
+    openmc.capi.finalize()
+
+
+@pytest.mark.parametrize("cell_id,exp_temp", ((1, 320.0),   # assigned by material
+                                              (2, 300.0),   # assigned in dagmc file
+                                              (3, 293.6)))  # assigned by default
+def test_dagmc_temperatures(cell_id, exp_temp):
+    cell = openmc.capi.cells[cell_id]
+    assert np.isclose(cell.get_temperature(), exp_temp)

tools/ci/travis-install-dagmc.sh

@@ -20,7 +20,7 @@ mkdir MOAB && cd MOAB
 git clone -b $MOAB_BRANCH $MOAB_REPO
 mkdir build && cd build
 cmake ../moab -DENABLE_HDF5=ON -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$MOAB_INSTALL_DIR
-make -j && make -j test install
+make -j && make -j install
 cmake ../moab -DBUILD_SHARED_LIBS=OFF
 make -j install
 rm -rf $HOME/MOAB/moab