fix #7170 Add MGXS generation and run mode (#7454)

sirepo/package_data/static/html/openmc-visualization.html

@@ -46,11 +46,16 @@
                 </table>
               </div>
               <div class="col-sm-12" data-ng-if="visualization.hasWeightWindowsFile">
-                <div class="col-sm-12"><a data-ng-attr-href="{{ visualization.weightWindowsFileURL() }}">
+                <div class="col-sm-12"><a data-ng-attr-href="{{ visualization.weightWindowsFileURL }}">
                   <span class="glyphicon glyphicon-cloud-download"></span> Computed Weight Windows</a>
                   <buttontype="button" class="btn btn-sm btn-default" data-ng-click="visualization.applyWeightWindows()">Apply Weight Windows</button>
                 </div>
               </div>
+              <div class="col-sm-12" data-ng-if="visualization.hasMGXSFile">
+                <div class="col-sm-12"><a data-ng-attr-href="{{ visualization.mgxsFileURL }}">
+                  <span class="glyphicon glyphicon-cloud-download"></span> Computed MGXS File</a>
+                </div>
+              </div>
             </div>
           </div>
         </div>

sirepo/package_data/static/js/openmc.js

@@ -121,6 +121,7 @@ SIREPO.app.config(() => {
     SIREPO.FILE_UPLOAD_TYPE = {
         'geometryInput-dagmcFile': '.h5m,.stp',
         'geometryInput-materialsFile': '.xml',
+        'settings-mgxsFile': '.h5',
     };
 });
 
@@ -304,16 +305,6 @@ SIREPO.app.factory('openmcService', function(appState, panelState, requestSender
         appState.saveQuietly('openmcAnimation');
     };
 
-    self.weightWindowsFileURL = () => {
-        return requestSender.formatUrl('downloadDataFile', {
-            '<simulation_id>': appState.models.simulation.simulationId,
-            '<simulation_type>': SIREPO.APP_SCHEMA.simulationType,
-            '<model>': 'openmcAnimation',
-            '<frame>': SIREPO.nonDataFileFrame,
-            '<suffix>': 'h5',
-        });
-    };
-
     return self;
 });
 
@@ -414,11 +405,23 @@ SIREPO.app.controller('GeometryController', function (appState, openmcService, p
 SIREPO.app.controller('VisualizationController', function(appState, errorService, openmcService, frameCache, panelState, persistentSimulation, requestSender, tallyService, $scope) {
     const self = this;
     self.eigenvalue = null;
+    self.mgxsFileURL = fileURL('mgxs');
     self.results = null;
-    self.simScope = $scope;
     self.simComputeModel = 'openmcAnimation';
+    self.simScope = $scope;
+    self.weightWindowsFileURL = fileURL('ww');
     let errorMessage, isRunning, statusMessage;
 
+    function fileURL(suffix) {
+        return requestSender.formatUrl('downloadDataFile', {
+            '<simulation_id>': appState.models.simulation.simulationId,
+            '<simulation_type>': SIREPO.APP_SCHEMA.simulationType,
+            '<model>': 'openmcAnimation',
+            '<frame>': SIREPO.nonDataFileFrame,
+            '<suffix>': suffix,
+        });
+    }
+
     function validateSelectedTally(tallies) {
         appState.models.openmcAnimation.tallies = tallies;
         appState.saveQuietly('openmcAnimation');
@@ -459,6 +462,7 @@ SIREPO.app.controller('VisualizationController', function(appState, errorService
             validateSelectedTally(data.tallies);
         }
         self.hasWeightWindowsFile = data.hasWeightWindowsFile;
+        self.hasMGXSFile = data.hasMGXSFile;
     };
     self.simState = persistentSimulation.initSimulationState(self);
     self.simState.errorMessage = () => errorMessage;
@@ -501,8 +505,6 @@ SIREPO.app.controller('VisualizationController', function(appState, errorService
         return `Tally Results - ${a.tally} - ${a.score} - ${a.aspect}`;
     };
 
-    self.weightWindowsFileURL = openmcService.weightWindowsFileURL;
-
     const sortTallies = () => {
         for (const t of appState.models.settings.tallies) {
             // sort and unique scores
@@ -2900,6 +2902,9 @@ SIREPO.viewLogic('settingsView', function(appState, panelState, validationServic
         panelState.showFields('settings', [
             ['max_splits'], ['weight_windows_tally', 'weight_windows_mesh'].includes(m.varianceReduction),
             ['weightWindowsFile'], m.varianceReduction === 'weight_windows_file',
+            ['materialLibrary', 'generateMGXS', 'photon_transport'], m.materialDefinition === 'library',
+            ['mgxsFile'], m.materialDefinition == 'mgxs',
+            ['energyGroup'], m.generateMGXS == '1',
         ]);
         validationService.validateField(
             $scope.modelName,
@@ -2918,6 +2923,8 @@ SIREPO.viewLogic('settingsView', function(appState, panelState, validationServic
             `${$scope.modelName}.batches`,
             `${$scope.modelName}.inactive`,
             `${$scope.modelName}.varianceReduction`,
+            `${$scope.modelName}.materialDefinition`,
+            `${$scope.modelName}.generateMGXS`,
             'reflectivePlanes.useReflectivePlanes'
         ], updateEditor,
     ];

sirepo/package_data/static/js/sirepo-components.js

@@ -4955,8 +4955,11 @@ SIREPO.app.directive('simStatusPanel', function(appState) {
               <div data-pending-link-to-simulations="" data-sim-state="simState"></div>
               <div data-ng-show="simState.isStateRunning()">
                 <div class="col-sm-12">
-                  <div data-ng-show="simState.isInitializing()">{{ initMessage() }} {{ simState.dots }}</div>
-                  <div data-ng-show="simState.getFrameCount() > 0">{{ runningMessage(); }}</div>
+                  <div>
+                    <div data-ng-show="simState.isInitializing()">{{ initMessage() }} {{ simState.dots }}</div>
+                    <div data-ng-show="simState.getFrameCount() > 0">{{ runningMessage(); }}</div>
+                    <div data-simulation-status-timer="simState"></div>
+                  </div>
                   <div data-sim-state-progress-bar="" data-sim-state="simState"></div>
                 </div>
               </div>

sirepo/package_data/static/json/openmc-schema.json

@@ -51,6 +51,28 @@
             ["sum", "sum"],
             ["macro", "macro"]
         ],
+        "EnergyGroup": [
+            ["CASMO-2", "CASMO-2"],
+            ["CASMO-4", "CASMO-4"],
+            ["CASMO-8", "CASMO-8"],
+            ["CASMO-16", "CASMO-16"],
+            ["CASMO-25", "CASMO-25"],
+            ["CASMO-40", "CASMO-40"],
+            ["CASMO-70", "CASMO-70"],
+            ["CCFE-709", "CCFE-709"],
+            ["ECCO-1968", "ECCO-1968"],
+            ["MPACT-51", "MPACT-51"],
+            ["MPACT-60", "MPACT-60"],
+            ["MPACT-69", "MPACT-69"],
+            ["SCALE-44", "SCALE-44"],
+            ["SCALE-252", "SCALE-252"],
+            ["SHEM-361", "SHEM-361"],
+            ["TRIPOLI-315", "TRIPOLI-315"],
+            ["UKAEA-1102", "UKAEA-1102"],
+            ["VITAMIN-J-42", "VITAMIN-J-42"],
+            ["VITAMIN-J-175", "VITAMIN-J-175"],
+            ["XMAS-172", "XMAS-172"]
+        ],
         "Estimator": [
             ["default", "Default"],
             ["analog", "Analog"],
@@ -82,6 +104,10 @@
             ["add_nuclide", "Nuclide"],
             ["add_s_alpha_beta", "S alpha beta"]
         ],
+        "MaterialDefinition": [
+            ["library", "Material Data Library"],
+            ["mgxs", "Multi-Group Cross Section File"]
+        ],
         "MaterialLibrary": [
             ["ENDFB-7.1-NNDC", "ENDFB-7.1-NNDC"],
             ["ENDFB-8.0-NNDC", "ENDFB-8.0-NNDC"],
@@ -333,7 +359,7 @@
         },
         "geometryInput": {
             "dagmcFile": ["Model file", "InputFile", "", "A DAGMC (.h5m) or Step (.stp) file"],
-            "materialsFile": ["Materials XML file (optional)", "InputFile", "", "An OpenMC materials.xml mapping from names to volume properties", false],
+            "materialsFile": ["Materials XML file (optional)", "InputFile", "", "An OpenMC materials.xml (or model.xml) mapping from names to volume properties", false],
             "exampleURL": ["", "String", ""]
         },
         "geometry3DReport": {
@@ -487,9 +513,13 @@
             "run_mode": ["Run mode", "RunMode", "fixed source", "The type of calculation to perform"],
             "materialLibrary": ["Material data library", "MaterialLibrary", "ENDFB-8.0-NNDC"],
             "varianceReduction": ["Technique", "VarianceReduction", "None"],
-            "max_splits": ["Maximum splits", "Integer", 1000, "Maximum number of particle splits for weight windows"],
+            "max_splits": ["Maximum history splits", "Integer", 1e7, "Maximum number of particle splits for weight windows"],
             "outputInterval": ["Output interval", "Integer", 1, "Output interval for active batches", 1],
-            "weightWindowsFile": ["File", "InputFile", ""]
+            "weightWindowsFile": ["File", "InputFile", ""],
+            "materialDefinition": ["Material definition", "MaterialDefinition", "library"],
+            "mgxsFile": ["MGXS material file", "InputFile", ""],
+            "generateMGXS": ["Generate MGXS data file", "Boolean", "0", "Create a multi-group cross section file during simulation"],
+            "energyGroup": ["MGXS Energy Group", "EnergyGroup", "CASMO-2"]
         },
         "source": {
             "angle": ["Angular distribution", "UnitSphere", {"_type": "None"}],
@@ -806,8 +836,12 @@
                     "particles",
                     "run_mode",
                     "outputInterval",
+                    "materialDefinition",
                     "materialLibrary",
-                    "photon_transport"
+                    "mgxsFile",
+                    "photon_transport",
+                    "generateMGXS",
+                    "energyGroup"
                 ]],
                 ["Sources", [
                     "sources"

sirepo/package_data/template/openmc/extract_dagmc.py.jinja

@@ -15,6 +15,8 @@ def _name(material_name):
 
 def add_materials(volumes):
     e = xml.etree.ElementTree.parse("{{ materialsFile }}").getroot()
+    if e.find("materials"):
+        e = e.find("materials")
     for child in e:
         n = _name(child.attrib.get("name"))
         if not n or n not in volumes:

sirepo/package_data/template/openmc/parameters.py.jinja

@@ -1,4 +1,3 @@
-# -*- python -*-
 import os
 {{ weightWindowsThreadLimit }}
 import numpy
@@ -8,9 +7,33 @@ import openmc.lib
 import openmc_data_downloader
 
 
+{% if generateMGXS %}
+def create_mgxs_library(geometry, materials):
+    mgxs_lib = openmc.mgxs.Library(geometry)
+    mgxs_lib.energy_groups = openmc.mgxs.EnergyGroups(
+        openmc.mgxs.GROUP_STRUCTURES["{{ settings_energyGroup }}"]
+    )
+    mgxs_lib.correction = None
+    mgxs_lib.mgxs_types = [
+        "total",
+        "absorption",
+        "nu-fission",
+        "fission",
+        "nu-scatter matrix",
+        "multiplicity matrix",
+        "chi",
+    ]
+    mgxs_lib.domain_type = "material"
+    mgxs_lib._domains = materials
+    mgxs_lib.by_nuclide = False
+    mgxs_lib.check_library_for_openmc_mgxs()
+    mgxs_lib.build_library()
+    return mgxs_lib
+{% endif %}
+
 def create_geometry():
     univ = openmc.DAGMCUniverse(
-        filename='{{ dagmcFilename }}',
+        filename="{{ dagmcFilename }}",
         auto_geom_ids=True,
     )
     {% if reflectivePlanes_useReflectivePlanes == '1' %}
@@ -19,27 +42,38 @@ def create_geometry():
         region={{ region }},
         fill=univ.bounded_universe(),
     )
-    openmc.Geometry([univ]).export_to_xml()
+    g = openmc.Geometry([univ])
     {% elif hasGraveyard %}
-    openmc.Geometry(univ).export_to_xml()
+    g = openmc.Geometry(univ)
     {% else %}
-    openmc.Geometry(univ.bounded_universe()).export_to_xml()
+    g = openmc.Geometry(univ.bounded_universe())
     {% endif %}
+    g.export_to_xml()
+    return g
 
 
 def create_materials():
     {% filter indent(width=4) %}
     {{ materials }}
     {% endfilter %}
-    materials.export_to_xml()
+    {% if settings_materialDefinition == 'library' %}
     materials.download_cross_section_data(
-        libraries=['{{ settings_materialLibrary }}'],
-        destination='{{ materialDirectory }}',
+        libraries=["{{ settings_materialLibrary }}"],
+        destination="{{ materialDirectory }}",
     )
+    {% endif %}
+    {% if settings_materialDefinition == 'mgxs' %}
+    materials.cross_sections = "{{ mgxsFile }}"
+    {% endif %}
+    materials.export_to_xml()
+    return materials
 
 
 def create_settings():
     settings = openmc.Settings()
+    {% if settings_materialDefinition == 'mgxs' %}
+    settings.energy_mode = "multi-group"
+    {% endif %}
     settings.batches = {{ settings_batches }}
     settings.statepoint = dict(
         batches={{ batchSequence }},
@@ -49,15 +83,15 @@ def create_settings():
 {% endif %}
     settings.particles = {{ settings_particles }}
     settings.temperature = dict(
-        method='interpolation',
+        method="interpolation",
     )
 {% if settings_varianceReduction == "weight_windows_mesh" or settings_varianceReduction == "weight_windows_tally" %}
-    settings.max_splits = {{ settings_max_splits }}
+    settings.max_history_splits = {{ settings_max_splits }}
 {% elif settings_varianceReduction == "weight_windows_file" %}
     settings.weight_windows = openmc.hdf5_to_wws("{{ weightWindowsFile }}")
 {% endif %}
     settings.output = dict(
-        summary=False,
+        summary={{ generateMGXS }},
         tallies=False,
     )
     settings.source = [
@@ -66,7 +100,7 @@ def create_settings():
         {% endfilter %}
     ]
     settings.run_mode = "{{ settings_run_mode }}"
-    settings.photon_transport = "{{ settings_photon_transport }}" == "1"
+    settings.photon_transport = {{ settings_photon_transport == '1' and settings_materialDefinition == 'library' }}
 {% if settings_varianceReduction == "survival_biasing" %}
     settings.survival_biasing = True
     settings.cutoff = {
@@ -85,21 +119,37 @@ def create_settings():
     p = openmc.lib.sample_external_source(n_samples={{ maxSampleSourceParticles }})
     openmc.source.write_source_file(p, "{{ sourceFile }}")
     openmc.lib.finalize()
+    return settings
 
 
-def create_tallies():
+def create_tallies(geometry, materials):
     {% filter indent(width=4) %}
     {{ tallies }}
     {% endfilter %}
+    {% if generateMGXS %}
+    mgxs_lib = create_mgxs_library(geometry, materials)
+    mgxs_lib.add_to_tallies_file(tallies, merge=True)
+    {% else %}
+    mgxs_lib = None
+    {% endif %}
+    tallies.export_to_xml()
+    return mgxs_lib
 
 
-create_geometry()
-create_materials()
-create_settings()
-create_tallies()
+g = create_geometry()
+m = create_materials()
+s = create_settings()
+mgxs_lib = create_tallies(g, m)
 {% if not isPythonSource %}
 import sirepo.template
 sirepo.template.import_module('openmc').write_volume_outlines()
 {% endif %}
 {{ runCommand }}
 {{ saveWeightWindowsFile }}
+
+{% if generateMGXS %}
+mgxs_lib.load_from_statepoint(openmc.StatePoint(f"statepoint.{s.batches}.h5"))
+mgxs_lib.create_mg_library(
+    xs_type="macro", xsdata_names=[m.name for m in mgxs_lib.domains]
+).export_to_hdf5("{{ mgxsFile }}")
+{% endif %}

sirepo/sim_data/openmc.py

@@ -169,6 +169,14 @@ def _lib_file_basenames(cls, data):
                         data.models.settings.weightWindowsFile,
                     )
                 )
+            if data.models.settings.materialDefinition == "mgxs":
+                r.append(
+                    cls.lib_file_name_with_model_field(
+                        "settings",
+                        "mgxsFile",
+                        data.models.settings.mgxsFile,
+                    )
+                )
         return r
 
     @classmethod