diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst index d1174e53143..a50922b041e 100644 --- a/docs/source/io_formats/settings.rst +++ b/docs/source/io_formats/settings.rst @@ -555,6 +555,18 @@ generator during generation of colors in plots. *Default*: 1 +.. _properties_file: + +----------------------------- +```` Element +----------------------------- + + The ``properties_file`` element has no attributes and contains the path to a + properties HDF5 file to load cell temperatures/densities and material + densities. + + *Default*: None + --------------------- ```` Element --------------------- diff --git a/include/openmc/settings.h b/include/openmc/settings.h index 7f8a2898631..0914a0958b8 100644 --- a/include/openmc/settings.h +++ b/include/openmc/settings.h @@ -115,6 +115,8 @@ extern std::string path_sourcepoint; //!< path to a source file extern std::string path_statepoint; //!< path to a statepoint file extern std::string weight_windows_file; //!< Location of weight window file to //!< load on simulation initialization +extern std::string properties_file; //!< Location of properties file to + //!< load on simulation initialization // This is required because the c_str() may not be the first thing in // std::string. Sometimes it is, but it seems libc++ may not be like that diff --git a/openmc/lib/core.py b/openmc/lib/core.py index 8e5cb56dc73..00876db9972 100644 --- a/openmc/lib/core.py +++ b/openmc/lib/core.py @@ -693,8 +693,8 @@ def __init__(self, model=None, cwd=None, **init_kwargs): self.model = model # Determine MPI intercommunicator - self.init_kwargs.setdefault('intracomm', comm) - self.comm = self.init_kwargs['intracomm'] + self.comm = self.init_kwargs.get('intracomm') or comm + self.init_kwargs['intracomm'] = self.comm def __enter__(self): """Initialize the OpenMC library in a temporary directory.""" diff --git a/openmc/settings.py b/openmc/settings.py index 7961f7974b1..6919afca4cc 100644 --- a/openmc/settings.py +++ b/openmc/settings.py @@ -183,6 +183,9 @@ class Settings: Initial seed for randomly generated plot colors. ptables : bool Determine whether probability tables are used. + properties_file : PathLike + Location of the properties file to load cell temperatures/densities + and material densities random_ray : dict Options for configuring the random ray solver. Acceptable keys are: @@ -409,6 +412,7 @@ def __init__(self, **kwargs): self._atomic_relaxation = None self._plot_seed = None self._ptables = None + self._properties_file = None self._uniform_source_sampling = None self._seed = None self._stride = None @@ -1067,6 +1071,18 @@ def temperature(self, temperature: dict): self._temperature = temperature + @property + def properties_file(self) -> PathLike | None: + return self._properties_file + + @properties_file.setter + def properties_file(self, value: PathLike | None): + if value is None: + self._properties_file = None + else: + cv.check_type('properties file', value, PathLike) + self._properties_file = input_path(value) + @property def trace(self) -> Iterable: return self._trace @@ -1772,6 +1788,12 @@ def _create_temperature_subelements(self, root): else: element.text = str(value) + def _create_properties_file_element(self, root): + if self.properties_file is not None: + element = ET.Element("properties_file") + element.text = str(self.properties_file) + root.append(element) + def _create_trace_subelement(self, root): if self._trace is not None: element = ET.SubElement(root, "trace") @@ -2284,6 +2306,11 @@ def _temperature_from_xml_element(self, root): if text is not None: self.temperature['multipole'] = text in ('true', '1') + def _properties_file_from_xml_element(self, root): + text = get_text(root, 'properties_file') + if text is not None: + self.properties_file = text + def _trace_from_xml_element(self, root): text = get_elem_list(root, "trace", int) if text is not None: @@ -2522,6 +2549,7 @@ def to_xml_element(self, mesh_memo=None): self._create_ifp_n_generation_subelement(element) self._create_tabular_legendre_subelements(element) self._create_temperature_subelements(element) + self._create_properties_file_element(element) self._create_trace_subelement(element) self._create_track_subelement(element) self._create_ufs_mesh_subelement(element, mesh_memo) @@ -2639,6 +2667,7 @@ def from_xml_element(cls, elem, meshes=None): settings._ifp_n_generation_from_xml_element(elem) settings._tabular_legendre_from_xml_element(elem) settings._temperature_from_xml_element(elem) + settings._properties_file_from_xml_element(elem) settings._trace_from_xml_element(elem) settings._track_from_xml_element(elem) settings._ufs_mesh_from_xml_element(elem, meshes) diff --git a/src/finalize.cpp b/src/finalize.cpp index e82e00b4cca..98f1125347d 100644 --- a/src/finalize.cpp +++ b/src/finalize.cpp @@ -140,6 +140,7 @@ int openmc_finalize() settings::temperature_multipole = false; settings::temperature_range = {0.0, 0.0}; settings::temperature_tolerance = 10.0; + settings::properties_file.clear(); settings::trigger_on = false; settings::trigger_predict = false; settings::trigger_batch_interval = 1; diff --git a/src/initialize.cpp b/src/initialize.cpp index a2269ed1ea9..efb462f5c01 100644 --- a/src/initialize.cpp +++ b/src/initialize.cpp @@ -118,6 +118,10 @@ int openmc_init(int argc, char* argv[], const void* intracomm) if (!read_model_xml()) read_separate_xml_files(); + if (!settings::properties_file.empty()) { + openmc_properties_import(settings::properties_file.c_str()); + } + // Reset locale to previous state if (std::setlocale(LC_ALL, prev_locale.c_str()) == NULL) { fatal_error("Cannot reset locale."); diff --git a/src/settings.cpp b/src/settings.cpp index f41e5fd1181..ab9f9a5aafa 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -97,6 +97,7 @@ std::string path_sourcepoint; std::string path_statepoint; const char* path_statepoint_c {path_statepoint.c_str()}; std::string weight_windows_file; +std::string properties_file; int32_t n_inactive {0}; int32_t max_lost_particles {10}; @@ -751,6 +752,14 @@ void read_settings_xml(pugi::xml_node root) } } + // read properties from file + if (check_for_node(root, "properties_file")) { + properties_file = get_node_value(root, "properties_file"); + if (!file_exists(properties_file)) { + fatal_error(fmt::format("File '{}' does not exist.", properties_file)); + } + } + // Particle trace if (check_for_node(root, "trace")) { auto temp = get_node_array(root, "trace"); diff --git a/tests/unit_tests/test_settings.py b/tests/unit_tests/test_settings.py index 115b6470a9c..bdb3ea8fe9f 100644 --- a/tests/unit_tests/test_settings.py +++ b/tests/unit_tests/test_settings.py @@ -1,8 +1,17 @@ +from pathlib import Path + +import h5py +import pytest + import openmc +import openmc.lib import openmc.stats def test_export_to_xml(run_in_tmpdir): + + tmp_properties_file = 'properties_test.h5' + s = openmc.Settings(run_mode='fixed source', batches=1000, seed=17) s.generations_per_batch = 10 s.inactive = 100 @@ -22,7 +31,7 @@ def test_export_to_xml(run_in_tmpdir): s.surf_source_read = {'path': 'surface_source_1.h5'} s.surf_source_write = {'surface_ids': [2], 'max_particles': 200} s.surface_grazing_ratio = 0.7 - s.surface_grazing_cutoff = 0.1 + s.surface_grazing_cutoff = 0.1 s.confidence_intervals = True s.ptables = True s.plot_seed = 100 @@ -45,6 +54,7 @@ def test_export_to_xml(run_in_tmpdir): s.tabular_legendre = {'enable': True, 'num_points': 50} s.temperature = {'default': 293.6, 'method': 'interpolation', 'multipole': True, 'range': (200., 1000.)} + s.properties_file = tmp_properties_file s.trace = (10, 1, 20) s.track = [(1, 1, 1), (2, 1, 1)] s.ufs_mesh = mesh @@ -88,6 +98,7 @@ def test_export_to_xml(run_in_tmpdir): # Make sure exporting XML works s.export_to_xml() + # Generate settings from XML s = openmc.Settings.from_xml() assert s.run_mode == 'fixed source' @@ -111,7 +122,7 @@ def test_export_to_xml(run_in_tmpdir): assert s.surf_source_read['path'].name == 'surface_source_1.h5' assert s.surf_source_write == {'surface_ids': [2], 'max_particles': 200} assert s.surface_grazing_ratio == 0.7 - assert s.surface_grazing_cutoff == 0.1 + assert s.surface_grazing_cutoff == 0.1 assert s.confidence_intervals assert s.ptables assert s.plot_seed == 100 @@ -134,6 +145,7 @@ def test_export_to_xml(run_in_tmpdir): assert s.tabular_legendre == {'enable': True, 'num_points': 50} assert s.temperature == {'default': 293.6, 'method': 'interpolation', 'multipole': True, 'range': [200., 1000.]} + assert s.properties_file == Path(tmp_properties_file) assert s.trace == [10, 1, 20] assert s.track == [(1, 1, 1), (2, 1, 1)] assert isinstance(s.ufs_mesh, openmc.RegularMesh) @@ -178,3 +190,59 @@ def test_export_to_xml(run_in_tmpdir): assert s.max_secondaries == 1_000_000 assert s.source_rejection_fraction == 0.01 assert s.free_gas_threshold == 800.0 + + +def test_properties_file_load(tmp_path, mpi_intracomm): + model = openmc.examples.pwr_assembly() + + # Session 1: export a structurally valid properties file via the C++ API, + # then collect the cell/material structure so we can patch it with h5py. + cell_instances = {} # {cell_id: n_instances} — material cells only + mat_densities = {} # {mat_id: original atom/b-cm density} + + props_path = tmp_path / 'properties.h5' + with openmc.lib.TemporarySession(model, intracomm=mpi_intracomm): + openmc.lib.export_properties(str(props_path)) + for cell_id, cell in openmc.lib.cells.items(): + try: + cell.fill # raises NotImplementedError for non-material cells + cell_instances[cell_id] = cell.num_instances + except NotImplementedError: + pass + for mat_id, mat in openmc.lib.materials.items(): + mat_densities[mat_id] = mat.get_density('atom/b-cm') + + assert any(n > 1 for n in cell_instances.values()) + + # Patch the exported properties file overwriting temperatures + # with per-instance values and scale material atom densities. + density_factor = 0.75 + with h5py.File(props_path, 'r+') as f: + cells_grp = f['geometry/cells'] + for cell_id, n in cell_instances.items(): + cell_grp = cells_grp[f'cell {cell_id}'] + del cell_grp['temperature'] + cell_grp.create_dataset( + 'temperature', data=[500.0 + 5.0 * i for i in range(n)] + ) + + for mat_id, orig_density in mat_densities.items(): + f['materials'][f'material {mat_id}'].attrs['atom_density'] = \ + orig_density * density_factor + + # now apply the newly patched properties file using the settings + # and load the model again, checking that the new temperature and + # density values match those in the new file + model.settings.properties_file = props_path + + with openmc.lib.TemporarySession(model, intracomm=mpi_intracomm): + for cell_id, n in cell_instances.items(): + cell = openmc.lib.cells[cell_id] + for i in range(n): + assert cell.get_temperature(i) == pytest.approx(500.0 + 5.0 * i) + + for mat_id, orig_density in mat_densities.items(): + mat = openmc.lib.materials[mat_id] + assert mat.get_density('atom/b-cm') == pytest.approx( + orig_density * density_factor, rel=1e-5 + )