Merge pull request #36 from openmc-data-storage/develop

moving to src layout

Author: shimwell

.github/workflows/anaconda-publish.yml

@@ -18,11 +18,10 @@ jobs:
             apt-get --allow-releaseinfo-change update
             conda install -y anaconda-client conda-build
             conda config --set anaconda_upload no
-            conda install -y boa -c conda-forge
       - name: Build and publish to conda
         env:
           ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
         run: |
-            conda mambabuild conda -c conda-forge --config-file conda/conda_build_config.yaml
+            conda build conda -c conda-forge --config-file conda/conda_build_config.yaml
             conda convert /opt/conda/conda-bld/linux-64/*.tar.bz2 --platform osx-64 --platform win-64 -o /opt/conda/conda-bld/
             anaconda upload -f /opt/conda/conda-bld/*/*.tar.bz2

.github/workflows/conda-build-test.yml

@@ -20,9 +20,8 @@ jobs:
             apt-get --allow-releaseinfo-change update
             conda install -y anaconda-client conda-build
             conda config --set anaconda_upload no
-            conda install -y boa -c conda-forge
       - name: Build and test
         env:
           GIT_DESCRIBE_TAG: 0.1
         run: |
-            conda mambabuild conda -c conda-forge --config-file conda/conda_build_config.yaml
+            conda build conda -c conda-forge --config-file conda/conda_build_config.yaml

.github/workflows/docker_ci_main.yml

@@ -23,17 +23,17 @@ jobs:
       run: |
         pip install .
 
-    - name: test test_command_line_usage.py
+    - name: test_command_line_usage.py
       run: |
-        pytest tests/test_command_line_usage.py -v --cov=openmc_data_downloader --cov-report term --cov-report xml
+        pytest tests/test_command_line_usage.py -v --cov=src --cov-report term --cov-report xml
 
-    - name: test test_functions.py
+    - name: test_functions.py
       run: |
-        pytest tests/test_functions.py -v --cov=openmc_data_downloader --cov-report term --cov-report xml
+        pytest tests/test_functions.py -v --cov=src --cov-report term --cov-report xml
 
-    - name: test test_use_in_openmc.py
+    - name: test_use_in_openmc.py
       run: |
-        pytest tests/test_use_in_openmc.py -v --cov=openmc_data_downloader --cov-report term --cov-report xml
+        pytest tests/test_use_in_openmc.py -v --cov=src --cov-report term --cov-report xml
 
     - name: upload test results
       run: |

conda/meta.yaml

@@ -10,16 +10,13 @@ source:
 
 build:
   number: 0
-  script: python setup.py install --single-version-externally-managed --record=record.txt
-  
-  # could be changed to use pip install in the future
-  # script: python -m pip install --no-deps --ignore-installed .
+  script: python -m pip install --no-deps --ignore-installed .
 
 requirements:
   build:
     - python {{ python }}
-    - setuptools>=46.4.0
-    - setuptools_scm>=6.3.1
+    - setuptools>=65.4.0
+    - setuptools_scm[toml]>=7.0.5
   run:
     - python
     - pandas

pyproject.toml

@@ -1,10 +1,47 @@
 [build-system]
 requires = [
-    "setuptools >= 46.4.0",
-    "wheel",
-    "setuptools_scm[toml] >= 6.3.1",
+    "setuptools >= 65.5.0",
+    "setuptools_scm[toml] >= 7.0.5",
 ]
 build-backend = "setuptools.build_meta"
 
+
+[project]
+name = "openmc_data_downloader"
+authors = [
+  { name="Jonathan Shimwell", email="[email protected]" },
+]
+license = {file = "LICENSE"}
+description = "A tool for selectively downloading h5 files for specified isotopes / elements from your libraries of choice"
+readme = "README.md"
+requires-python = ">=3.8"
+keywords = ["openmc", "nuclear", "data", "download", "process", "cross", "section"]
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+]
+dependencies = [
+    "pandas",
+    "retry"
+]
+dynamic = ["version"]
+
 [tool.setuptools_scm]
-write_to = "openmc_data_downloader/_version.py"
+write_to = "src/_version.py"
+
+
+[project.optional-dependencies]
+tests = [
+    "pytest"
+]
+
+[project.urls]
+"Homepage" = "https://github.com/fusion-energy/openmc_data_downloader"
+"Bug Tracker" = "https://github.com/fusion-energy/openmc_data_downloader/issues"
+
+[tool.setuptools]
+package-dir = {"" = "src"}
+
+[project.scripts]
+openmc_data_downloader = "openmc_data_downloader.terminal_cmd:main"

setup.cfg

@@ -11,70 +11,82 @@
 import argparse
 from pathlib import Path
 
-from openmc_data_downloader import just_in_time_library_generator, LIB_OPTIONS, SAB_OPTIONS
+from openmc_data_downloader import (
+    just_in_time_library_generator,
+    LIB_OPTIONS,
+    SAB_OPTIONS,
+)
 
 
-if __name__ == '__main__':
-
+def main():
     parser = argparse.ArgumentParser()
 
     parser.add_argument(
-        '-l', '--libraries',
-        choices=LIB_OPTIONS, nargs='*',
+        "-l",
+        "--libraries",
+        choices=LIB_OPTIONS,
+        nargs="*",
         help="The nuclear data libraries to search through when searching for \
         cross sections. Multiple libaries are acceptable and will be \
         preferentially utilized in the order provided",
         default=[],
-        required=True
+        required=True,
     )
     parser.add_argument(
-        '-i', '--isotopes',
-        nargs='*',
+        "-i",
+        "--isotopes",
+        nargs="*",
         default=[],
-        help="The isotope or isotopes to download, name of isotope e.g. 'Al27' or keyword 'all' or 'stable'"
+        help="The isotope or isotopes to download, name of isotope e.g. 'Al27' or keyword 'all' or 'stable'",
     )
     parser.add_argument(
-        '-s',
-        '--sab',
-        nargs='*',
+        "-s",
+        "--sab",
+        nargs="*",
         default=[],
-        help="The SaB cross sections to download. Options include " +
-        " ".join(SAB_OPTIONS))
+        help="The SaB cross sections to download. Options include "
+        + " ".join(SAB_OPTIONS),
+    )
 
     parser.add_argument(
-        '-e', '--elements', nargs='*',
+        "-e",
+        "--elements",
+        nargs="*",
         default=[],
-        help="The element or elements to download, name of element e.g. 'Al' or keyword 'all' or 'stable'"
+        help="The element or elements to download, name of element e.g. 'Al' or keyword 'all' or 'stable'",
     )
     parser.add_argument(
-        '-p', '--particles', nargs='*',
-        default=['neutron'],
-        choices=['neutron', 'photon'],
+        "-p",
+        "--particles",
+        nargs="*",
+        default=["neutron"],
+        choices=["neutron", "photon"],
         help="The particle to download",
     )
     parser.add_argument(
-        '-m', '--materials_xml',
-        nargs='*',
+        "-m",
+        "--materials_xml",
+        nargs="*",
         default=[],
         help="The filename of the materials.xml file to \
-            provide cross sections for"
+            provide cross sections for",
     )
     parser.add_argument(
-        '-d', '--destination',
-        type=Path, default=None,
-        help='Directory to create new library in'
+        "-d",
+        "--destination",
+        type=Path,
+        default=None,
+        help="Directory to create new library in",
     )
 
     parser.add_argument(
-        '--overwrite',
-        action='store_true',
-        help='Exiting files will be overwritten'
+        "--overwrite", action="store_true", help="Exiting files will be overwritten"
     )
 
     parser.add_argument(
-        '--no-overwrite',
-        action='store_false',
-        help='Exiting files will not be overwritten'
+        "--no-overwrite",
+        action="store_false",
+        help="Exiting files will not be overwritten",
     )
 
     parser.set_defaults(overwrite=False)
@@ -89,5 +101,9 @@
         materials_xml=args.materials_xml,
         particles=args.particles,
         set_OPENMC_CROSS_SECTIONS=False,
-        overwrite=args.overwrite
+        overwrite=args.overwrite,
     )
+
+
+if __name__ == "__main__":
+    main()