Implement file and database IO functions in OpenMCDepcode

.github/workflows/test-saltproc.yml

@@ -14,7 +14,7 @@ on:
   workflow_dispatch:
 
 env:
-  CACHE_NUMBER: 0 #change to manually reset cache
+  CACHE_NUMBER: 6 #change to manually reset cache
 
 jobs:
   test-saltproc:
@@ -57,6 +57,7 @@ jobs:
           path: |
             /usr/share/miniconda3/envs/saltproc-env
             ~/openmc_src
+            ~/mcpl_src
             ~/endfb71_hdf5
             ~/.cache/pip
           key: depcache-${{ hashFiles('environment.yml') }}-${{ env.DATE }}-${{ env.CACHE_NUMBER }}
@@ -94,7 +95,10 @@ jobs:
       - name: Install SaltProc
         run:  pip install .
 
-      - name: Test SaltProc
+      - name: Environment variables
         run: |
           echo "OPENMC_CROSS_SECTIONS=$HOME/endfb71_hdf5/cross_sections.xml" >> $GITHUB_ENV
-          pytest --ignore tests/integration_tests/run_no_reprocessing --ignore tests/integration_tests/run_constant_reprocessing tests/
+
+      - name: Test SaltProc
+        run: |
+          pytest --ignore tests/integration_tests/run_no_reprocessing_serpent --ignore tests/integration_tests/run_no_reprocessing_openmc --ignore tests/integration_tests/run_constant_reprocessing_serpent --ignore tests/integration_tests/run_constant_reprocessing_openmc tests/

doc/releasenotes/v0.5.0.rst

@@ -173,11 +173,15 @@ Python API Changes
     - (new function) →  ``get_neutron_settings()``
     - (new function) →  ``_get_burnable_materials_file()`` 
     - (new function) →  ``_get_burnable_material_card_data()``
+    - (new function) →  ``resolve_include_paths()``
+    - (new function) →  ``_convert_name_to_nuccode()``
     - (new parameter) →  ``zaid_convention``
 
 
   - ``OpenMCDepcode`` is a ``Depcode`` subclass that interfaces with ``openmc``. This class implements the following functions 
     - ``run_depletion_step()``
+    - ``write_saltproc_openmc_tallies()``
+    - ``convert_nuclide_code_to_name()``
     - ``switch_to_next_geometry()``
     - ``write_runtime_input()``
     - ``write_depletion_settings()``
@@ -206,6 +210,7 @@ Python API Changes
 
     -  ``core_number`` →  (removed)
     -  ``node_number`` →  (removed)
+    - (new function) → ``_add_missing_nuclides()``
 
   - ``Sparger``
 

examples/msbr/msbr_endfb71.serpent

@@ -58,7 +58,7 @@ set sfylib "endfb71.sfy"
 
 % --- Neutron population and criticality cycles:
 
-set pop 300 400 10
+set pop 60000 120 80 
 set gcu -1
 %set usym 0 3 2 0.0 0.0 0 90
 

examples/msbr/msbr_endfb71_main.json

@@ -1,18 +1,16 @@
 {
    "proc_input_file": "msbr_objects.json",
    "dot_input_file": "msbr.dot",
-   "n_depletion_steps": 12,
+   "n_depletion_steps": 122,
+   "output_path": "serpent_msbr_test",
    "depcode": {
        "codename": "serpent",
        "exec_path": "sss2",
        "template_input_file_path": "./msbr_endfb71.serpent",
        "geo_file_paths": ["./geometry/msbr_full.ini"]
    },
    "simulation": {
-       "sim_name": "msbr_example_simulation",
-       "db_name": "msbr_kl_100_saltproc.h5",
-       "restart_flag": false,
-       "adjust_geo": false
+       "sim_name": "msbr_serpent_test"
    },
    "reactor": {
        "volume": 1.0,

examples/msbr/msbr_openmc.json

@@ -0,0 +1,29 @@
+{
+   "proc_input_file": "msbr_objects.json",
+   "dot_input_file": "msbr.dot",
+   "n_depletion_steps": 122, 
+   "output_path": "openmc_msbr_test",
+   "depcode": {
+       "codename": "openmc",
+       "template_input_file_path": {
+           "materials": "materials.xml",
+           "settings": "settings.xml"},
+       "geo_file_paths": ["geometry.xml"],
+       "chain_file_path": "chain_endfb71_pwr.xml",
+       "depletion_settings": {
+           "operator_kwargs": {
+               "fission_q": "serpent_fissq.json"
+           }
+       }
+   },
+   "simulation": {
+       "sim_name": "msbr_openmc_test"
+   },
+   "reactor": {
+       "volume": 1.0,
+       "mass_flowrate": 9920000,
+       "power_levels": [ 2250000000 ],
+       "depletion_timesteps": [ 3 ],
+       "timestep_units": "d"
+   }
+}

examples/msbr/openmc_msbr_model.py

@@ -51,15 +51,29 @@ def parse_arguments():
     -------
     deplete : bool
         Flag indicated whether or not to run a depletion simulation.
+    volume_calculation : bool
+        Flag indicating whether or not to run a stochastic volume calcuation.
+    entropy : bool
+        Flag indicating whether or not to calculate Shannon entropy.
     """
     parser = argparse.ArgumentParser()
     parser.add_argument('--deplete',
                         type=bool,
                         default=False,
                         help='flag for running depletion')
+    parser.add_argument('--volume_calculation',
+                        type=bool,
+                        default=False,
+                        help='flag for running stochastic volume calculation')
+    parser.add_argument('--entropy',
+                        type=bool,
+                        default=False,
+                        help='flag for including entropy mesh')
+
+
 
     args = parser.parse_args()
-    return bool(args.deplete)
+    return bool(args.deplete), bool(args.volume_calculation), bool(args.entropy)
 
 def shared_elem_geometry(elem_type='core',
                          gr_sq_d=4.953,
@@ -372,7 +386,7 @@ def plot_geometry(name,
     return plot
 
 
-deplete = parse_arguments()
+deplete, volume_calculation, entropy = parse_arguments()
 
 (zone_bounds,
  core_bounds,
@@ -450,18 +464,25 @@ def plot_geometry(name,
 
 # Settings
 settings = openmc.Settings()
-settings.particles = 10000
-settings.batches = 150
-settings.inactive = 25
+settings.particles = 60000
+settings.batches = 200
+settings.inactive = 80
 settings.temperature = {'default': 900,
                         'method': 'interpolation',
                         'range': (800, 1000)}
 
 ll, ur = geo.root_universe.bounding_box
-msbr_volume_calc = openmc.VolumeCalculation([fuel, moder], 1000000000, ll, ur)
-#msbr_volume_calc.set_trigger(1e-03, 'rel_err')
-settings.volume_calculations = [msbr_volume_calc]
-settings.run_mode = 'volume'
+if volume_calculation:
+    msbr_volume_calc = openmc.VolumeCalculation([fuel, moder], int(1e10), ll, ur)
+    #msbr_volume_calc.set_trigger(1e-03, 'rel_err')
+    settings.volume_calculations = [msbr_volume_calc]
+    settings.run_mode = 'volume'
+if entropy:
+    entropy_mesh = openmc.RegularMesh()
+    entropy_mesh.lower_left = ll
+    entropy_mesh.upper_right = ur
+    entropy_mesh.dimension = (20, 20, 20)
+    settings.entropy_mesh = entropy_mesh
 settings.export_to_xml()
 
 ## Slice plots

saltproc/abc.py

@@ -1,3 +1,6 @@
+import sys
+import subprocess
+
 from abc import ABC, abstractmethod
 
 class Depcode(ABC):
@@ -99,21 +102,37 @@ def read_depleted_materials(self, read_at_end=False):
                 :class:`Materialflow` object holding material composition and properties.
 
         """
-
-    @abstractmethod
-    def run_depletion_step(self, mpi_args, threads):
+    def run_depletion_step(self, mpi_args, args):
         """Runs a depletion step as a subprocess with the given parameters.
 
         Parameters
         ----------
         mpi_args : list of str
             Arguments for running simulations on supercomputers using
             ``mpiexec`` or similar programs.
-        threads : int
-            Threads to use for shared-memory parallelism
+        args : list of str
+            Arguments for running depletion step.
 
         """
 
+        print('Running %s' % (self.codename))
+        try:
+            if mpi_args is None:
+                stdout = sys.stdout
+            else:
+                stdout = None
+            subprocess.run(
+                args,
+                check=True,
+                cwd=self.output_path,
+                stdout=stdout,
+                stderr=subprocess.STDOUT)
+            print(f'Finished {self.codename.upper()} Run')
+        except subprocess.CalledProcessError as error:
+            print(error.output.decode("utf-8"))
+            raise RuntimeError('\n %s RUN FAILED\n see error message above'
+                               % (self.codename))
+
     @abstractmethod
     def switch_to_next_geometry(self):
         """Changes the geometry used in the depletion code simulation to the
@@ -153,5 +172,76 @@ def update_depletable_materials(self, mats, dep_end_time):
 
         """
 
+    def read_plaintext_file(self, file_path):
+        """Reads the content of a plaintext file for use by other methods.
+
+        Parameters
+        ----------
+        file_path : str
+            Path to file.
+
+        Returns
+        -------
+        file_lines : list of str
+            File lines.
+
+        """
+        file_lines = []
+        with open(file_path, 'r') as file:
+            file_lines = file.readlines()
+        return file_lines
+
+    @abstractmethod
+    def convert_nuclide_code_to_name(self, nuc_code):
+        """Converts depcode nuclide code to symbolic nuclide name.
+
+        Parameters
+        ----------
+        nuc_code : str
+            Nuclide code
+
+        Returns
+        -------
+        nuc_name : str
+            Symbolic nuclide name (`Am242m1`).
+
+        """
+
+    @abstractmethod
+    def _convert_name_to_nuccode(self, nucname):
+        """Converts depcode nuclide name to ZA nuclide code
+
+        Parameters
+        ----------
+        nucname : str
+            Nuclide namce
+
+        Returns
+        -------
+        nuc_name : str
+            ZA nuclide code
+
+        """
+
+    def preserve_simulation_files(self, step_idx):
+        """Move simulation input and output files
+        to unique a directory
 
+        Parameters
+        ----------
+        step_idx : int
 
+        """
+        step_results_dir = self.output_path / f'step_{step_idx}_data'
+        step_results_dir.mkdir(exist_ok=True)
+
+        file_path = lambda file : self.output_path / file
+        output_paths = list(map(file_path, self._OUTPUTFILE_NAMES))
+        input_paths = list(map(file_path, self._INPUTFILE_NAMES))
+        for file_path, fname in zip(output_paths, self._OUTPUTFILE_NAMES):
+            file_path.rename(step_results_dir / fname)
+
+        for file_path, fname in zip(input_paths, self._INPUTFILE_NAMES):
+            lines = self.read_plaintext_file(file_path)
+            with open(step_results_dir / fname, 'w') as out_file:
+                out_file.writelines(lines)