Merge pull request arfc#178 from yardasol/serpent-material-temps

Serpent material temps

doc/releasenotes/v0.5.0.rst

@@ -148,13 +148,15 @@ Python API Changes
     - ``write_mat_file()`` → ``update_depletable_materials()``
     - ``get_nuc_name()`` →  ``convert_nuclide_code_to_name()``
     - ``convert_nuclide_name_serpent_to_zam()`` → ``convert_nuclide_code_to_zam()`` 
-    - ``change_sim_par()`` →  (deleted)
-    -  (new function) →  ``get_neutron_settings()``
     - ``create_iter_matfile()`` → ``create_runtime_matfile()``
     - ``replace_burnup_parameters()`` → ``set_power_load()``
     - ``write_depcode_input()`` →  ``write_runtime_input()``
     - ``iter_inputfile``  →  ``runtime_inputfile``
     - ``iter_matfile``  →  ``runtime_matfile``
+    - ``change_sim_par()`` →  (deleted)
+    - (new function) →  ``get_neutron_settings()``
+    - (new function) →  ``_get_burnable_materials_file()`` 
+    - (new function) →  ``_get_burnable_material_card_data()``
 
 
   - ``OpenMCDepcode`` is a ``Depcode`` subclass that interfaces with ``openmc``. This class implements the following functions 

saltproc/serpent_depcode.py

@@ -35,7 +35,6 @@ class SerpentDepcode(Depcode):
     inactive_cycles : int
         Number of inactive cycles.
 
-
     """
 
     def __init__(self,
@@ -95,7 +94,7 @@ def get_neutron_settings(self, file_lines):
 
     def create_runtime_matfile(self, file_lines):
         """Creates the runtime material file tracking burnable materials
-        ans inserts the path to this file in the Serpent2 runtime input file
+        and inserts the path to this file in the Serpent2 runtime input file
 
         Parameters
         ----------
@@ -108,6 +107,20 @@ def create_runtime_matfile(self, file_lines):
             Serpent2 runtime input file with updated material file path.
 
         """
+        burnable_materials_path, absolute_path = self._get_burnable_materials_file(file_lines)
+
+        # Create data directory
+        Path.mkdir(Path(self.runtime_matfile).parents[0], exist_ok=True)
+
+        # Get material cards
+        flines = self.read_plaintext_file(absolute_path)
+        self._get_burnable_material_card_data(flines)
+
+         # Create file with path for SaltProc rewritable iterative material file
+        shutil.copy2(absolute_path, self.runtime_matfile)
+        return [line.replace(burnable_materials_path, self.runtime_matfile) for line in file_lines]
+
+    def _get_burnable_materials_file(self, file_lines):
         runtime_dir = Path(self.template_input_file_path).parents[0]
         include_card = [line for line in file_lines if line.startswith("include ")]
         if not include_card:
@@ -119,17 +132,30 @@ def create_runtime_matfile(self, file_lines):
             absolute_path = (runtime_dir / burnable_materials_path)
         else:
             absolute_path = Path(burnable_materials_path)
-            with open(absolute_path) as f:
-                if 'mat ' not in f.read():
-                    raise IOError('Template file '
-                                  f'{self.template_input_file_path} includes '
-                                  'no file with materials description')
-        # Create data directory
-        Path.mkdir(Path(self.runtime_matfile).parents[0], exist_ok=True)
-
-        # Create file with path for SaltProc rewritable iterative material file
-        shutil.copy2(absolute_path, self.runtime_matfile)
-        return [line.replace(burnable_materials_path, self.runtime_matfile) for line in file_lines]
+        with open(absolute_path) as f:
+            if 'mat ' not in f.read():
+                raise IOError('Template file '
+                              f'{self.template_input_file_path} includes '
+                              'no file with materials description')
+        return burnable_materials_path, absolute_path.resolve()
+
+    def _get_burnable_material_card_data(self, file_lines):
+        # Get data for matfile
+        mat_cards = \
+            [line.split() for line in file_lines if line.startswith("mat ")]
+
+        for card in mat_cards:
+            if 'fix' not in card:
+                raise IOError(f'"mat" card for burnable material "{card[1]}"'
+                              ' does not have a "fix" option. Burnable materials'
+                              ' in SaltProc must include the "fix" option. See'
+                              ' the serpent wiki for more information:'
+                              ' https://serpent.vtt.fi/mediawiki/index.php/Input_syntax_manual#mat')
+        # Get volume indices
+        card_volume_idx = [(card.index('vol') + 1) for card in mat_cards]
+        mat_names = [card[1] for card in mat_cards]
+        mat_data = zip(mat_cards, card_volume_idx)#, mat_extensions)
+        self._burnable_material_card_data = dict(zip(mat_names, mat_data))
 
     def convert_nuclide_code_to_name(self, nuc_code):
         """Converts Serpent2 nuclide code to symbolic nuclide name.
@@ -520,13 +546,17 @@ def update_depletable_materials(self, mats, dep_end_time):
             f.write('%% Material compositions (after %f days)\n\n'
                     % dep_end_time)
             nuc_code_map = self.map_nuclide_code_zam_to_serpent()
+            if not(hasattr(self, '_burnable_material_card_data')):
+                lines = self.read_plaintext_file(self.template_input_file_path)
+                _, abs_src_matfile = self.get_burnable_materials_file(lines)
+                file_lines = self.read_plaintext_file(abs_src_matfile)
+                self._get_burnable_material_card_data(file_lines)
             for name, mat in mats.items():
-                f.write('mat  %s  %5.9E burn 1 fix %3s %4i vol %7.5E\n' %
-                        (name,
-                         -mat.density,
-                         '09c',
-                         mat.temp,
-                         mat.vol))
+                mat_card, card_volume_idx = self._burnable_material_card_data[name]
+                mat_card[2] = str(-mat.density)
+                mat_card[card_volume_idx] = "%7.5E" % mat.vol
+                f.write(" ".join(mat_card))
+                f.write("\n")
                 for nuc_code, mass_fraction in mat.comp.items():
                     zam_code = pyname.zzaaam(nuc_code)
                     f.write('           %9s  %7.14E\n' %

tests/integration_tests/file_interface_serpent/test.py

@@ -36,6 +36,53 @@ def test_runtime_input_from_template(serpent_depcode, msr):
     file_data = serpent_depcode.create_runtime_matfile(file_data)
     assert file_data[0].split()[-1] == '\"' + \
         serpent_depcode.runtime_matfile + '\"'
+
+    # get_burnable_material_card_data
+    burnable_material_card_data = {'fuel':
+                                  (['mat',
+                                    'fuel',
+                                    '-4.960200000E+00',
+                                    'rgb',
+                                    '253',
+                                    '231',
+                                    '37',
+                                    'burn',
+                                    '1',
+                                    'fix',
+                                    '09c',
+                                    '900',
+                                    'vol',
+                                    '4.435305E+7',
+                                    '%',
+                                    'just',
+                                    'core',
+                                    'volume',
+                                    '2.27175E+07'], 13),
+                                  'ctrlPois':
+                                  (['mat',
+                                    'ctrlPois',
+                                    '-2.52',
+                                    'burn',
+                                    '1',
+                                    'fix',
+                                    '09c',
+                                    '900',
+                                    'rgb',
+                                    '255',
+                                    '128',
+                                    '0',
+                                    'vol',
+                                    '1.11635E+04'], 13)}
+
+    for ref_key, test_key in \
+    zip(serpent_depcode._burnable_material_card_data.keys(),
+     burnable_material_card_data.keys()):
+        assert ref_key == test_key
+        ref_data = serpent_depcode._burnable_material_card_data[ref_key]
+        test_data = burnable_material_card_data[test_key]
+        np.testing.assert_array_equal(np.array(ref_data, dtype=object),
+                                      np.array(test_data, dtype=object))
+
     remove(serpent_depcode.runtime_matfile)
 
     # set_power_load

tests/unit_tests/test_serpent_depcode.py

@@ -1,6 +1,8 @@
 """Test SerpentDepcode functions"""
 import pytest
 import numpy as np
+import tempfile
+from pathlib import Path
 
 from saltproc import SerpentDepcode
 
@@ -35,6 +37,37 @@ def test_get_neutron_settings(serpent_depcode):
     assert serpent_depcode.active_cycles == 20
     assert serpent_depcode.inactive_cycles == 20
 
+def test_get_burnable_materials_file(serpent_depcode):
+    err1 = (f'Template file {serpent_depcode.template_input_file_path}'
+            ' has no <include "material_file"> statements')
+
+    with pytest.raises(IOError, match=err1):
+        lines_no_include = ['this line does not start with include']
+        serpent_depcode._get_burnable_materials_file(lines_no_include)
+
+    with tempfile.NamedTemporaryFile(mode='w+') as tf:
+        tf.write('some junk')
+        old_template = serpent_depcode.template_input_file_path
+        serpent_depcode.template_input_file_path = tf.name
+
+        err2 = (f'Template file {serpent_depcode.template_input_file_path}'
+                ' includes no file with materials description')
+        with pytest.raises(IOError, match=err2):
+            lines_bad_matfile = [f'include "{tf.name}"']
+            serpent_depcode._get_burnable_materials_file(lines_bad_matfile)
+        serpent_depcode.template_input_file_path = old_template
+
+def test_get_burnable_material_card_data(serpent_depcode):
+    bad_mat_cards = ['mat fuel -9.2 burn 1 fix 09c',
+                     'mat blanket -9.1 burn 1']
+
+    err = ('"mat" card for burnable material "blanket" does not have a "fix"'
+           ' option. Burnable materials in SaltProc must include the "fix"'
+           ' option. See the serpent wiki for more information:'
+           ' https://serpent.vtt.fi/mediawiki/index.php/Input_syntax_manual#mat')
+    with pytest.raises(IOError, match=err):
+        serpent_depcode._get_burnable_material_card_data(bad_mat_cards)
+
 
 def test_read_plaintext_file(serpent_depcode):
     template_str = serpent_depcode.read_plaintext_file(