Add OpenMC depletion settings to input file

doc/releasenotes/v0.5.0.rst

@@ -97,18 +97,26 @@ Python API Changes
 
 - Input file format changes:
 
+  - Added default values for certain input parameters
+  - Added depletion settings for OpenMC
+  - ``num_depsteps`` → ``n_depletion_steps``
   - ``depcode['template_inputfile_path']`` → ``depcode['template_input_file_path']``
   - The ``depcode['template_input_file_path']`` input variable now has the following depletion-code-depentent types:
 
     - ``str`` for ``Serpent2``
     - ``dict`` of ``str`` to ``str`` for ``openmc``
-
   - ``depcode['iter_inputfile']`` → (removed)
   - ``depcode['iter_matfile']`` → (removed)
+  - ``depcode['npop']`` → (removed)
+  - ``depcode['active_cycles']`` → (removed)
+  - ``depcode['inactive_cycles']`` → (removed)
+  - ``reactor['dep_step_length_cumulative']`` → ``depletion_timesteps``
+  - (new)  → ``reactor['timestep_type']``
+  - (new)  → ``reactor['timestep_units']``
 
-.. note:: While the ``iter_inputfile`` and ``iter_matfile`` variables have been removed from the saltproc input file,
-   they remain part of the ``DepcodeSerpent`` class as attributes. Their use is unchanged, save for the fact they can no
-   longer be initialized by the user during object creation.
+.. note:: Variables that have been removed from the saltproc input file
+   remain part of the ``Depcode`` classes as attributes. Their use is unchanged, save for the fact they can no
+   longer be initialized by the user from the SaltProc input file.
 
 
 - New/changed classes, methods, and attributes:
@@ -130,6 +138,7 @@ Python API Changes
     - ``write_depcode_input()`` →  ``write_runtime_input()``
     - ``iter_inputfile``  →  ``runtime_inputfile``
     - ``iter_matfile``  →  ``runtime_matfile``
+    - ``geo_files``  → ``geo_file_paths``
 
   - ``DepcodeSerpent`` → ``SerpentDepcode``
 
@@ -155,6 +164,7 @@ Python API Changes
     - ``write_depcode_input()`` →  ``write_runtime_input()``
     - ``iter_inputfile``  →  ``runtime_inputfile``
     - ``iter_matfile``  →  ``runtime_matfile``
+    - ``geo_files``  → ``geo_file_paths``
 
 
   - ``OpenMCDepcode`` is a ``Depcode`` subclass that interfaces with ``openmc``. This class implements the following functions 
@@ -177,6 +187,12 @@ Python API Changes
 
     - ``calc_rem_efficiency()`` → ``calculate_removal_efficiency``
 
+  - ``Reactor``
+
+    - ``dep_step_length_cumulative`` → ``depletion_timesteps``
+    - (new) → ``timestep_units``
+    - (new) → ``timestep_type``
+
   - ``Sparger``
 
     - ``calc_rem_efficiency()`` → ``calculate_removal_efficiency``

examples/msbr/msbr_main.json

@@ -1,24 +1,20 @@
 {
    "proc_input_file": "msbr_objects.json",
    "dot_input_file": "msbr.dot",
-   "output_path": "data",
-   "num_depsteps": 12,
+   "n_depletion_steps": 12,
    "depcode": {
        "codename": "serpent",
-       "exec_path": "sss2",
        "template_input_file_path": "msbr.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_kl_100_simulation"
    },
    "reactor": {
        "volume": 1.0,
        "mass_flowrate": 9920000,
        "power_levels": [ 2250000000 ],
-       "dep_step_length_cumulative": [ 3 ]
+       "depletion_timesteps": [ 3 ],
+       "timestep_units": "d"
    }
 }

examples/tap/tap_main.json

@@ -1,11 +1,9 @@
 {
    "proc_input_file": "tap_objects.json",
    "dot_input_file": "tap.dot",
-   "output_path": "data",
-   "num_depsteps": 3,
+   "n_depletion_steps": 3,
    "depcode": {
        "codename": "serpent",
-       "exec_path": "sss2",
        "template_input_file_path": "tap.serpent",
        "geo_file_paths": [
            "geometry/347_base.ini",
@@ -26,15 +24,14 @@
        ]
    },
    "simulation": {
-       "sim_name": "test_simulation",
-       "db_name": "db_saltproc.h5",
-       "restart_flag": false,
+       "sim_name": "tap_example_simulation",
        "adjust_geo": true
    },
    "reactor": {
        "volume": 1.0,
        "mass_flowrate": 9920000,
        "power_levels": [ 1250000000 ],
-       "dep_step_length_cumulative": [ 2 ]
+       "depletion_timesteps": [ 2 ],
+       "timestep_units": "d"
    }
 }

saltproc/_schema_default.py

@@ -0,0 +1,21 @@
+from jsonschema import Draft202012Validator, validators
+
+def extend_with_default(validator_class):
+    validate_properties = validator_class.VALIDATORS["properties"]
+
+    def set_defaults(validator, properties, instance, schema):
+        for property, subschema in properties.items():
+            if "default" in subschema:
+                instance.setdefault(property, subschema["default"])
+
+        for error in validate_properties(
+            validator, properties, instance, schema,
+        ):
+            yield error
+
+    return validators.extend(
+        validator_class, {"properties" : set_defaults},
+    )
+
+
+DefaultValidatingValidator = extend_with_default(Draft202012Validator)

saltproc/abc.py

@@ -31,7 +31,7 @@ def __init__(self,
                  output_path,
                  exec_path,
                  template_input_file_path,
-                 geo_files):
+                 geo_file_paths):
         """Initialize a Depcode object.
 
            Parameters
@@ -47,7 +47,7 @@ def __init__(self,
                the input type (e.g. material, geometry, settings, etc.) as a
                string are keys, and the path to the input file are values.
                Type depends on depletion code in use.
-           geo_files : str or list, optional
+           geo_file_paths : str or list, optional
                Path to file that contains the reactor geometry.
                List of `str` if reactivity control by
                switching geometry is `On` or just `str` otherwise.
@@ -57,7 +57,7 @@ def __init__(self,
         self.output_path = output_path
         self.exec_path = exec_path
         self.template_input_file_path = template_input_file_path
-        self.geo_files = geo_files
+        self.geo_file_paths = geo_file_paths
         self.neutronics_parameters = {}
         self.step_metadata = {}
         self.runtime_inputfile = None
@@ -115,7 +115,7 @@ def run_depletion_step(self, cores, nodes):
     @abstractmethod
     def switch_to_next_geometry(self):
         """Changes the geometry used in the depletion code simulation to the
-        next geometry file in ``geo_files``
+        next geometry file in ``geo_file_paths``
         """
 
     @abstractmethod