Merge pull request #31 from fusion-energy/develop

version release updates

.circleci/config.yml

@@ -9,7 +9,7 @@ version: 2.1
 jobs:
   build:
     docker:
-      - image: continuumio/miniconda3:4.9.2
+      - image: continuumio/miniconda3:4.12.0
 
     working_directory: ~/repo
 
@@ -18,7 +18,7 @@ jobs:
       - run:
           name: install
           command: |
-            conda install -c conda-forge openmc==0.13.0
+            conda install -c conda-forge openmc==0.13.2
             pip install .[density,tests]
  
       # run tests!

pyproject.toml

@@ -1,10 +1,52 @@
 [build-system]
 requires = [
-    "setuptools >= 45",
+    "setuptools >= 65.4.0",
     "wheel",
-    "setuptools_scm[toml] >= 6.2",
+    "setuptools_scm[toml] >= 7.0.5",
 ]
 build-backend = "setuptools.build_meta"
 
+[project]
+name = "neutronics_material_maker"
+authors = [
+  { name="Jonathan Shimwell", email="[email protected]" },
+]
+license = {file = "LICENSE.txt"}
+description = "A tool for making reproducible materials and standardizing use across several neutronics codes"
+readme = "README.md"
+requires-python = ">=3.8"
+keywords = ["material", "library", "database", "serpent", "mcnp", "openmc", "fispact"]
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+]
+dependencies = [
+    "asteval>=0.9.20",
+]
+dynamic = ["version"]
+
+
 [tool.setuptools_scm]
-write_to = "neutronics_material_maker/_version.py"
+write_to = "src/_version.py"
+
+
+[project.optional-dependencies]
+density = [
+    "coolprop"
+]
+tests = [
+    "pytest",
+    "pytest-cov"
+]
+docs = [
+    "sphinx",
+    "sphinx_autodoc_typehints",
+]
+
+[project.urls]
+"Homepage" = "https://github.com/fusion-energy/neutronics_material_maker"
+"Bug Tracker" = "https://github.com/fusion-energy/neutronics_material_maker/issues"
+
+[tool.setuptools]
+package-dir = {"" = "src"}

neutronics_material_maker/data/structural_materials.json → src/neutronics_material_maker/data/structural_materials.json

@@ -14,9 +14,10 @@
     },
     "SiC": {
         "chemical_equation": "SiC",
-        "density": 3.0,
+        "density": 3.21,
         "density_unit": "g/cm3",
-        "percent_type": "ao"
+        "percent_type": "ao", 
+        "comment": "https://www.sciencedirect.com/topics/materials-science/silicon-carbide"
     },
     "eurofer": {
         "elements": {
@@ -103,18 +104,20 @@
             "S": 5e-06,
             "Si": 2e-05
         },
-        "density": 19.0,
+        "density": 19.3,
         "density_unit": "g/cm3",
         "comment": "neutronics handbook",
-        "percent_type": "ao"
+        "percent_type": "ao",
+        "comment": "https://physics.nist.gov/cgi-bin/Star/compos.pl?mode=text&matno=074"
     },
     "tungsten": {
         "elements": {
             "W": 1.0
         },
-        "density": 19.2,
+        "density": 19.3,
         "density_unit": "g/cm3",
-        "percent_type": "ao"
+        "percent_type": "ao", 
+        "comment": "https://physics.nist.gov/cgi-bin/Star/compos.pl?mode=text&matno=074"
     },
     "P91": {
         "elements": {

neutronics_material_maker/utils.py → src/neutronics_material_maker/utils.py

@@ -496,7 +496,7 @@ def make_fispact_material(mat) -> str:
     for (
         isotope,
         atoms_barn_cm,
-    ) in mat.openmc_material.get_nuclide_atom_densities().values():
+    ) in mat.openmc_material.get_nuclide_atom_densities().items():
         atoms_cm3 = atoms_barn_cm * 1.0e24
         atoms = mat.volume_in_cm3 * atoms_cm3
         mat_card.append(isotope + " " + "{:.12E}".format(atoms))
@@ -618,7 +618,7 @@ def make_shift_material(mat) -> str:
     # shift units in atoms / barn-cm
     for nuclide, atom_dens in mat.openmc_material.get_nuclide_atom_densities().items():
         zaid += " " + isotope_to_zaid(nuclide)
-        nd_ += " " + f"{atom_dens[1]:.{mat.decimal_places}e}"
+        nd_ += " " + f"{atom_dens:.{mat.decimal_places}e}"
 
     mat_card.extend([zaid, nd_])