Merge pull request arfc#187 from yardasol/flexible-zaid-conventions

Add variable to specify ZAID-format

doc/fileformatspec/depcode_input.rst

@@ -95,6 +95,22 @@ Serpent-specific properties
   :pattern: 
     ``^(.\\/)*(.*)$``
 
+``zaid_convention``
+~~~~~~~~~~~~~~~~~~~
+
+  :description:
+    ZAID naming convention for nuclide codes. 'serpent': The third digit in ZA for nuclides in isomeric states is 3 (e.g. 47310 for for Ag-110m). 'mcnp': ZA = Z*1000 + A + (300 + 100*m). where m is the mth isomeric state (e.g. 47510 for Ag-110m). 'nndc': Identical to 'mcnp', except Am242m1 is 95242 and Am242 is 95642
+
+
+  :type:
+    ``string``
+
+  :enum:
+    "serpent", "mcnp", "nndc"
+
+  :default:
+    "mcnp"
+
 
 .. _openmc_specific_properties:
 

doc/releasenotes/v0.5.0.rst

@@ -64,6 +64,8 @@ Bug Fixes
 ..
   Describe any bug fixes.
 
+- `Fix bug where Serpent2 material temperatures are hardcoded to 900K in the JEFF 3.1.2 library format. <https://github.com/arfc/saltproc/pull/178>`
+- `Fix bug where using MCNP-style ZAID codes results in an error in various SerpentDepcode functions <https://github.com/arfc/saltproc/issues/187>`
 
 
 
@@ -101,6 +103,7 @@ Python API Changes
   - Chaged the ``-d`` command line argument to ``-s``/``--threads``.
   - (new)  → ``mpi_args``
   - Added default values for certain input parameters
+  - Adds a ``zaid_convention`` input parameter
   - Added depletion settings for OpenMC
   - ``num_depsteps`` → ``n_depletion_steps``
   - ``depcode['template_inputfile_path']`` → ``depcode['template_input_file_path']``
@@ -170,6 +173,7 @@ Python API Changes
     - (new function) →  ``get_neutron_settings()``
     - (new function) →  ``_get_burnable_materials_file()`` 
     - (new function) →  ``_get_burnable_material_card_data()``
+    - (new parameter) →  ``zaid_convention``
 
 
   - ``OpenMCDepcode`` is a ``Depcode`` subclass that interfaces with ``openmc``. This class implements the following functions 

examples/msbr/msbr_main.json

@@ -5,7 +5,8 @@
    "depcode": {
        "codename": "serpent",
        "template_input_file_path": "msbr.serpent",
-       "geo_file_paths": ["geometry/msbr_full.ini"]
+       "geo_file_paths": ["geometry/msbr_full.ini"],
+       "zaid_convention": "serpent"
    },
    "simulation": {
        "sim_name": "msbr_kl_100_simulation"

examples/tap/tap_main.json

@@ -21,7 +21,8 @@
            "geometry/1338.ini",
            "geometry/1498.ini",
            "geometry/1668_all.ini"
-       ]
+       ],
+       "zaid_convention": "serpent"
    },
    "simulation": {
        "sim_name": "tap_example_simulation",

saltproc/input_schema.json

@@ -60,7 +60,13 @@
                             "exec_path": {
                                 "default": "sss2"},
                             "template_input_file_path": {
-                                "pattern": "^(.\\/)*(.*)$"}
+                                "pattern": "^(.\\/)*(.*)$"},
+                            "zaid_convention": {
+                                "description": "ZAID naming convention for nuclide codes. 'serpent': The third digit in ZA for nuclides in isomeric states is 3 (e.g. 47310 for for Ag-110m). 'mcnp': ZA = Z*1000 + A + (300 + 100*m). where m is the mth isomeric state (e.g. 47510 for Ag-110m). 'nndc': Identical to 'mcnp', except Am242m1 is 95242 and Am242 is 95642",
+                                "type": "string",
+                                "enum": ["serpent", "mcnp", "nndc"],
+                                "default": "mcnp"
+                            }
                         }
                     }        
                 },

saltproc/serpent_depcode.py

@@ -41,7 +41,8 @@ def __init__(self,
                  output_path,
                  exec_path,
                  template_input_file_path,
-                 geo_file_paths):
+                 geo_file_paths,
+                 zaid_convention):
         """Initialize a SerpentDepcode object.
 
            Parameters
@@ -52,10 +53,21 @@ def __init__(self,
                Path to Serpent2 executable.
            template_input_file_path : str
                Path to user input file for Serpent2
-           geo_file_paths : str or list, optional
+           geo_file_paths : str or list
                Path to file that contains the reactor geometry.
                List of `str` if reactivity control by
                switching geometry is `On` or just `str` otherwise.
+           zaid_convention : str
+               ZAID naming convention for nuclide codes.
+
+               'serpent' - The third digit in ZA for nuclides in isomeric states
+               is 3 (e.g. 47310 for for Ag-110m).
+
+               'mcnp' - ZA = Z*1000 + A + (300 + 100*m). where m is the mth
+               isomeric state (e.g. 47510 for Ag-110m)
+
+               'nndc' - Identical to 'mcnp', except Am242m1 is 95242 and Am242
+               is 95642
 
         """
         super().__init__("serpent",
@@ -66,6 +78,7 @@ def __init__(self,
         self.runtime_inputfile = \
                          str((output_path / 'runtime_input.serpent').resolve())
         self.runtime_matfile = str((output_path / 'runtime_mat.ini').resolve())
+        self.zaid_convention = zaid_convention
 
     def get_neutron_settings(self, file_lines):
         """Get neutron settings (no. of neutrons per cycle, no. of active and
@@ -175,20 +188,33 @@ def convert_nuclide_code_to_name(self, nuc_code):
         """
 
         if '.' in str(nuc_code):
-            nuc_code = pyname.zzzaaa_to_id(int(nuc_code.split('.')[0]))
+            nuc_code = int(nuc_code.split('.')[0])
+            if self.zaid_convention == 'serpent':
+                nuc_code = pyname.zzzaaa_to_id(nuc_code)
+            if self.zaid_convention in ('mcnp', 'nndc'):
+                if self.zaid_convention == 'mcnp' and nuc_code in (95242, 95642):
+                    if nuc_code == 95242:
+                        nuc_code = 95642
+                    else:
+                        nuc_code = 95242
+                nuc_code = pyname.mcnp_to_id(nuc_code)
+
             zz = pyname.znum(nuc_code)
             aa = pyname.anum(nuc_code)
             aa_str = str(aa)
-            if aa > 300:
-                if zz > 76:
-                    aa_str = str(aa - 100) + 'm1'
-                    aa = aa - 100
-                else:
-                    aa_str = str(aa - 200) + 'm1'
-                    aa = aa - 200
-                nuc_zzaaam = str(zz) + str(aa) + '1'
-            elif aa == 0:
-                aa_str = 'nat'
+            if self.zaid_convention == 'serpent':
+                if aa > 300:
+                    if zz > 76:
+                        aa_str = str(aa - 100) + 'm1'
+                    else:
+                        aa_str = str(aa - 200) + 'm1'
+                elif aa == 0:
+                    aa_str = 'nat'
+            if self.zaid_convention in ('mcnp', 'nndc'):
+                mm = pyname.snum(nuc_code)
+                if mm != 0:
+                    aa_str = str(aa) + f'm{mm}'
+
             nuc_name = pyname.zz_name[zz] + aa_str
         else:
             meta_flag = pyname.snum(nuc_code)
@@ -233,10 +259,23 @@ def map_nuclide_code_zam_to_serpent(self):
                     line = line.split()
                     nuc_code = line[2]
                     if '.' in str(nuc_code):
-                        nuc_code = pyname.zzzaaa_to_id(int(nuc_code.split('.')[0]))
-
-                    zzaaam = \
-                        self.convert_nuclide_code_to_zam(pyname.zzaaam(nuc_code))
+                        nuc_code = int(nuc_code.split('.')[0])
+                        # In MCNP format the ground state of Am-242 is 95242,
+                        # but PyNE seems to disagree
+                        if self.zaid_convention == 'serpent':
+                            nuc_code = pyname.zzzaaa_to_id(nuc_code)
+                            zzaaam = \
+                                self.convert_nuclide_code_to_zam(pyname.zzaaam(nuc_code))
+                        if self.zaid_convention == 'nndc' or self.zaid_convention == 'mcnp':
+                            if self.zaid_convention == 'mcnp' and nuc_code in (95242, 95642):
+                                if nuc_code == 95242:
+                                    nuc_code = 95642
+                                else:
+                                    nuc_code = 95242
+                            nuc_code = pyname.mcnp_to_id(nuc_code)
+                            zzaaam = pyname.zzaaam(nuc_code)
+                    else:
+                        zzaaam = int(nuc_code)
 
                     nuc_code_map.update({zzaaam: line[2]})
         return nuc_code_map
@@ -445,15 +484,15 @@ def run_depletion_step(self, mpi_args=None, threads=None):
 
         print('Running %s' % (self.codename))
         try:
-            subprocess.check_output(
+            subprocess.run(
                 args,
                 cwd=os.path.split(self.template_input_file_path)[0],
-                stderr=subprocess.STDOUT)
+                capture_output=True)
+            print('Finished Serpent2 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))
-        print('Finished Serpent2 Run')
 
     def convert_nuclide_code_to_zam(self, nuc_code):
         """Converts nuclide code from Serpent2 format to zam format.

tests/integration_tests/run_constant_reprocessing/tap_input.json

@@ -5,7 +5,8 @@
    "depcode": {
        "codename": "serpent",
        "template_input_file_path": "tap_template.ini",
-       "geo_file_paths": ["tap_geometry_base.ini"]
+       "geo_file_paths": ["tap_geometry_base.ini"],
+       "zaid_convention": "serpent"
    },
    "simulation": {
        "sim_name": "tap_constant_reprocessing"

tests/integration_tests/run_no_reprocessing/test_input.json

@@ -5,7 +5,8 @@
    "depcode": {
        "codename": "serpent",
        "template_input_file_path": "test_input.ini",
-       "geo_file_paths": ["../../serpent_data/tap_geometry_base.ini"]
+       "geo_file_paths": ["../../serpent_data/tap_geometry_base.ini"],
+       "zaid_convention": "serpent"
    },
    "simulation": {
        "sim_name": "test_no_reprocessing",

tests/serpent_data/tap_input.json

@@ -5,7 +5,8 @@
    "depcode": {
        "codename": "serpent",
        "template_input_file_path": "tap_template.ini",
-       "geo_file_paths": ["tap_geometry_base.ini"]
+       "geo_file_paths": ["tap_geometry_base.ini"],
+       "zaid_convention": "serpent"
    },
    "simulation": {
        "sim_name": "tap_test_simulation_serpent"