Merge pull request #34 from fusion-energy/develop

latest Develop updates

.circleci/config.yml

@@ -18,7 +18,7 @@ jobs:
       - run:
           name: install
           command: |
-            conda install -c conda-forge openmc==0.13.2
+            conda install -c conda-forge openmc==0.13.3=*nompi*
             pip install .[density,tests]
  
       # run tests!

src/neutronics_material_maker/data/insulators.json

@@ -1,12 +1,12 @@
 {
     "Rexolite 1422": {
         "elements": {
-            "C": 1.0
+            "C": 0.077421,
+            "H": 0.922579
         },
         "density": 1.06,
         "density_unit": "g/cm3",
         "comment": "Rexolite 1422 http://hdl.handle.net/11375/24061",
         "percent_type": "wo"
     }
 }
-

src/neutronics_material_maker/material.py

@@ -156,7 +156,6 @@ def __init__(
         volume_in_cm3: Optional[float] = None,
         additional_end_lines: Optional[Dict[str, List[str]]] = None,
     ):
-
         self.name = name
         self.temperature = temperature
         self.temperature_to_neutronics_code = temperature_to_neutronics_code
@@ -631,17 +630,18 @@ def _make_openmc_material(self):
             openmc_material.temperature = self.temperature
 
         if self.isotopes is not None:
-
             openmc_material = self._add_isotopes(openmc_material)
 
         if self.elements is not None:
-
             openmc_material = self._add_elements_from_dict(openmc_material)
 
         if self.chemical_equation is not None:
-
             openmc_material = self._add_elements_from_equation(openmc_material)
 
+        # sorts the materials to avoid differently ordered material xml files
+        # resulting in different neutronics results
+        openmc_material._nuclides = sorted(openmc_material._nuclides)
+
         openmc_material = self._add_density(openmc_material)
 
         if original_cross_sections is not None:
@@ -650,7 +650,6 @@ def _make_openmc_material(self):
         return openmc_material
 
     def _check_enrichment_attributes(self):
-
         if self.enrichment is None:
             return None
 
@@ -699,7 +698,6 @@ def _add_elements_from_dict(self, openmc_material):
         for element_symbol, element_number in zip(
             self.elements.keys(), self.elements.values()
         ):
-
             if element_symbol == enrichment_element:
                 openmc_material.add_element(
                     element_symbol,
@@ -753,7 +751,6 @@ def _add_density(self, openmc_material):
 
         # a density equation is being used
         elif isinstance(self.density, str):
-
             if self.density.startswith("PropsSI"):
                 from CoolProp.CoolProp import PropsSI
 
@@ -790,7 +787,6 @@ def _add_density(self, openmc_material):
             self.atoms_per_unit_cell is not None
             and self.volume_of_unit_cell_cm3 is not None
         ):
-
             molar_mass = (
                 self._get_atoms_in_crystal() * openmc_material.average_molar_mass
             )
@@ -831,7 +827,6 @@ def _get_atoms_in_crystal(self):
         return sum(list_of_fractions)
 
     def from_json_file(filename: str, name: str, **kwargs):
-
         with open(filename, "r") as file:
             new_data = json.load(file)
 

src/neutronics_material_maker/utils.py

@@ -569,7 +569,6 @@ def make_mcnp_material(mat) -> str:
         + " g/cm3"
     ]
     for i, isotope in enumerate(mat.openmc_material.nuclides):
-
         if i == 0:
             start = f"M{mat.material_id: <5}"
         else:

tests/test_Material.py

@@ -13,7 +13,6 @@
 class test_object_properties(unittest.TestCase):
     def test_error_raised_when_enrichment_and_enrichment_target(self):
         def error_raised_correctly():
-
             test_material = nmm.Material.from_library(
                 name="WC", enrichment=90, enrichment_target=None
             )
@@ -145,7 +144,7 @@ def test_fispact_material(self):
         line_by_line_material = test_mat.fispact_material.split("\n")
 
         assert len(line_by_line_material) == 10
-        assert line_by_line_material[0].startswith("DENSITY 2.31899993235464")
+        assert line_by_line_material[0].startswith("DENSITY 2.318999932")
         assert line_by_line_material[1] == "FUEL 8"
 
         dict_of_fispact_mats = {}
@@ -169,7 +168,7 @@ def test_fispact_material_with_volume(self):
         line_by_line_material = test_mat.fispact_material.split("\n")
 
         assert len(line_by_line_material) == 10
-        assert line_by_line_material[0].startswith("DENSITY 2.31899993235464")
+        assert line_by_line_material[0].startswith("DENSITY 2.3189999")
         assert line_by_line_material[1] == "FUEL 8"
 
         dict_of_fispact_mats = {}
@@ -388,7 +387,6 @@ def test_serpent_material_lines_with_decimal_places(self):
         assert "      050116.30c  3.6350e-02" in line_by_line_material
 
     def test_material_creation_from_chemical_formula_with_enrichment(self):
-
         pb_fraction = 3
         li_fraction = 7
         enrichment = 20
@@ -431,7 +429,6 @@ def test_material_creation_from_chemical_formula_with_enrichment(self):
         )
 
     def test_material_creation_from_chemical_formula_with_enrichment2(self):
-
         pb_fraction = 3
         li_fraction = 7
         enrichment = 20
@@ -471,7 +468,6 @@ def test_material_creation_from_chemical_formula_with_enrichment2(self):
         )
 
     def test_density_of_crystals(self):
-
         # these tests fail because the density value is too far away from calculated value
         # however, this could be becuase the density values are rounded to 2 dp
 
@@ -508,7 +504,6 @@ def test_density_of_crystals(self):
         #  TODO extra checks for all the crystals needed here
 
     def test_density_of_enriched_crystals(self):
-
         test_mat = nmm.Material.from_library(name="Li4SiO4")
         test_mat_enriched = nmm.Material.from_library(
             name="Li4SiO4",
@@ -521,7 +516,6 @@ def test_density_of_enriched_crystals(self):
         )
 
     def test_density_of_packed_crystals(self):
-
         test_mat = nmm.Material.from_library(name="Li4SiO4")
         test_mat_packed = nmm.Material.from_library(
             name="Li4SiO4", packing_fraction=0.35
@@ -532,7 +526,6 @@ def test_density_of_packed_crystals(self):
         )
 
     def test_material_creation_from_chemical_formula(self):
-
         pb_fraction = 3
         li_fraction = 7
 
@@ -993,5 +986,4 @@ def test_restricted_eval():
 
 
 if __name__ == "__main__":
-
     unittest.main()

tests/test_Material_from_mixture.py

@@ -13,7 +13,6 @@
 
 class test_object_properties(unittest.TestCase):
     def test_serpent_from_mixture_type(self):
-
         test_material = nmm.Material.from_mixture(
             name="test_material",
             materials=[
@@ -28,7 +27,6 @@ def test_serpent_from_mixture_type(self):
         assert isinstance(test_material.serpent_material, str)
 
     def test_mcnp_from_mixture_type(self):
-
         test_material = nmm.Material.from_mixture(
             name="test_material",
             materials=[
@@ -44,7 +42,6 @@ def test_mcnp_from_mixture_type(self):
         assert isinstance(test_material.mcnp_material, str)
 
     def test_shift_from_mixture_type(self):
-
         test_material = nmm.Material.from_mixture(
             name="test_material",
             materials=[
@@ -61,7 +58,6 @@ def test_shift_from_mixture_type(self):
         assert isinstance(test_material.shift_material, str)
 
     def test_fispact_from_mixture_type(self):
-
         test_material = nmm.Material.from_mixture(
             name="test_material",
             materials=[
@@ -111,7 +107,6 @@ def test_make_from_mixture_from_openmc_materials(self):
         assert isinstance(test_material.openmc_material, openmc.Material)
 
     def test_mutliname_setting(self):
-
         test_material = nmm.Material.from_mixture(
             materials=[
                 nmm.Material.from_library("Pb842Li158", temperature=500),
@@ -169,7 +164,6 @@ def test_from_mixture_attributes_from_material_objects_and_openmc_materials(self
         assert test_material_1.nuclides == test_material_2.nuclides
 
     def test_density_of_mixed_two_packed_crystals(self):
-
         test_material_1 = nmm.Material.from_library(name="Li4SiO4")
         test_material_packed_1 = nmm.Material.from_library(
             name="Li4SiO4", packing_fraction=0.65
@@ -202,7 +196,6 @@ def test_density_of_mixed_two_packed_crystals(self):
         )
 
     def test_density_of_mixed_two_packed_and_non_packed_crystals(self):
-
         test_material_1 = nmm.Material.from_library(name="Li4SiO4")
         test_material_1_packed = nmm.Material.from_library(
             name="Li4SiO4", packing_fraction=0.65
@@ -221,7 +214,6 @@ def test_density_of_mixed_two_packed_and_non_packed_crystals(self):
         )
 
     def test_density_of_mixed_materials_from_density(self):
-
         test_material = nmm.Material.from_library(
             "H2O", temperature=300, pressure=100000
         )
@@ -234,7 +226,6 @@ def test_density_of_mixed_materials_from_density(self):
         )
 
     def test_density_of_mixed_one_packed_crystal_and_one_non_crystal(self):
-
         test_material_1 = nmm.Material.from_library(
             name="H2O", temperature=300, pressure=100000
         )
@@ -260,7 +251,6 @@ def test_density_of_mixed_one_packed_crystal_and_one_non_crystal(self):
         )
 
     def test_packing_fraction_for_single_materials(self):
-
         test_material_1 = nmm.Material.from_library("Li4SiO4").openmc_material
 
         test_material_2 = nmm.Material.from_library(
@@ -282,7 +272,6 @@ def test_packing_fraction_for_single_materials(self):
         assert test_material_4.density == pytest.approx(test_material_1.density * 0.75)
 
     def test_packing_fraction_for_from_mixture_function(self):
-
         test_material_5 = nmm.Material.from_mixture(
             name="test_material_5",
             materials=[
@@ -315,7 +304,6 @@ def test_packing_fraction_for_from_mixture_function(self):
         assert test_material_7.density == pytest.approx(test_material_5.density * 0.5)
 
     def test_packing_fraction_of_a_from_mixture(self):
-
         test_material_6 = nmm.Material.from_mixture(
             name="test_material_6",
             materials=[
@@ -340,7 +328,6 @@ def test_packing_fraction_of_a_from_mixture(self):
         )
 
     def test_packing_fraction_for_mix_materials_function(self):
-
         test_material_8 = openmc.Material.mix_materials(
             name="test_material_8",
             materials=[
@@ -384,7 +371,6 @@ def test_packing_fraction_for_mix_materials_function(self):
         assert test_material_10.density == pytest.approx(test_material_8.density * 0.5)
 
     def test_from_mixture_vs_mix_materials(self):
-
         test_material_11 = nmm.Material.from_mixture(
             name="test_material_11",
             materials=[

tests/test_utils.py

@@ -17,7 +17,6 @@
 
 class test_object_properties(unittest.TestCase):
     def test_additional_lines_multimaterial_mcnp(self):
-
         test_mat1 = nmm.Material.from_library(
             "Li4SiO4", additional_end_lines={"mcnp": ["mat1_additional"]}
         )
@@ -46,7 +45,6 @@ def test_additional_lines_multimaterial_mcnp(self):
         assert test_mat3.shift_material.split("\n")[-1] == "extra_shift_lin"
 
     def test_additional_lines_mcnp(self):
-
         test_mat = nmm.Material.from_library(
             "H2O",
             pressure=1e6,
@@ -223,15 +221,13 @@ def test_number_of_materials_in_dict(self):
         assert len(nmm_again.AvailableMaterials().keys()) >= 418
 
     def test_dictionary_of_materials_makes_openmc_materials(self):
-
         for mat in nmm.AvailableMaterials().keys():
             print(mat)
             test_mat = nmm.Material.from_library(mat, temperature=300, pressure=5e6)
 
             assert isinstance(test_mat.openmc_material, openmc.Material)
 
     def test_dictionary_of_materials_makes_mcnp_materials(self):
-
         for mat in nmm.AvailableMaterials().keys():
             print(mat)
             test_mat = nmm.Material.from_library(
@@ -241,7 +237,6 @@ def test_dictionary_of_materials_makes_mcnp_materials(self):
             assert isinstance(test_mat.mcnp_material, str)
 
     def test_dictionary_of_materials_makes_shift_materials(self):
-
         for mat in nmm.AvailableMaterials().keys():
             print(mat)
             test_mat = nmm.Material.from_library(
@@ -251,7 +246,6 @@ def test_dictionary_of_materials_makes_shift_materials(self):
             assert isinstance(test_mat.shift_material, str)
 
     def test_dictionary_of_materials_makes_fispact_materials(self):
-
         for mat in nmm.AvailableMaterials().keys():
             print(mat)
             test_mat = nmm.Material.from_library(
@@ -261,7 +255,6 @@ def test_dictionary_of_materials_makes_fispact_materials(self):
             assert isinstance(test_mat.fispact_material, str)
 
     def test_dictionary_of_materials_makes_serpent_materials(self):
-
         for mat in nmm.AvailableMaterials().keys():
             print(mat)
             test_mat = nmm.Material.from_library(mat, temperature=300, pressure=5e6)