moved most of setup to pyproject

openmc/__init__.py

@@ -1,3 +1,4 @@
+import importlib.metadata
 from openmc.arithmetic import *
 from openmc.bounding_box import *
 from openmc.cell import *
@@ -39,4 +40,5 @@
 from openmc.model import Model
 
 
-__version__ = '0.14.1-dev'
+
+__version__ = importlib.metadata.version("openmc")

pyproject.toml

@@ -1,2 +1,75 @@
 [build-system]
 requires = ["setuptools", "wheel", "numpy", "cython"]
+
+[project]
+name = "openmc"
+authors = [
+    {name = "The OpenMC Development Team", email = "openmc@anl.gov"},
+]
+description = "OpenMC"
+version = "0.14.1-dev"
+requires-python = ">=3.8"
+license = {file = "LICENSE"}
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "Intended Audience :: Developers",
+    "Intended Audience :: End Users/Desktop",
+    "Intended Audience :: Science/Research",
+    "License :: OSI Approved :: MIT License",
+    "Natural Language :: English",
+    "Topic :: Scientific/Engineering",
+    "Programming Language :: C++",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.7",
+    "Programming Language :: Python :: 3.7",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+]
+dependencies = [
+    "numpy>=1.9",
+    "h5py",
+    "scipy",
+    "ipython",
+    "matplotlib",
+    "pandas",
+    "lxml",
+    "uncertainties",
+]
+
+[project.optional-dependencies]
+depletion-mpi = ["mpi4py"]
+docs = [
+    "sphinx",
+    "sphinxcontrib-katex",
+    "sphinx-numfig",
+    "jupyter",
+    "sphinxcontrib-svg2pdfconverter",
+    "sphinx-rtd-theme"
+]
+test = ["pytest", "pytest-cov", "colorama"]
+vtk = ["vtk"]
+
+[project.urls]
+Homepage = "https://openmc.org"
+Documentation = "https://docs.openmc.org"
+Repository = "https://github.com/openmc-dev/openmc"
+Issues = "https://github.com/openmc-dev/openmc/issues"
+
+[tool.setuptools.packages.find]
+include = ['openmc*', 'scripts*']
+exclude = ['tests*']
+
+[tool.setuptools.package-data]
+"openmc.data.effective_dose" = ["*.csv"]
+"openmc.data" = ["*.txt", "*.DAT", "*.json", "*.h5"]
+
+[project.scripts]
+openmc-ace-to-hdf5 = "scripts.openmc_ace_to_hdf5:main"
+openmc-plot-mesh-tally = "scripts.openmc_plot_mesh_tally:main"
+openmc-track-combine = "scripts.openmc_track_combine:main"
+openmc-track-to-vtk = "scripts.openmc_track_to_vtk:main"
+openmc-update-inputs = "scripts.openmc_update_inputs:main"
+openmc-update-mgxs = "scripts.openmc_update_mgxs:main"
+openmc-voxel-to-vtk = "scripts.openmc_voxel_to_vtk:main"

scripts/openmc-ace-to-hdf5 → scripts/openmc_ace_to_hdf5.py

@@ -28,7 +28,52 @@
 from openmc.data.ace import TableType
 
 
-def ace_to_hdf5(destination, xsdir, xsdata, libraries, metastable, libver):
+class CustomFormatter(
+    argparse.ArgumentDefaultsHelpFormatter, argparse.RawDescriptionHelpFormatter
+):
+    pass
+
+parser = argparse.ArgumentParser(
+    description=__doc__, formatter_class=CustomFormatter
+)
+parser.add_argument("libraries", nargs="*", help="ACE libraries to convert to HDF5")
+parser.add_argument(
+    "-d",
+    "--destination",
+    type=Path,
+    default=Path.cwd(),
+    help="Directory to create new library in",
+)
+parser.add_argument(
+    "-m",
+    "--metastable",
+    choices=["mcnp", "nndc"],
+    default="nndc",
+    help="How to interpret ZAIDs for metastable nuclides",
+)
+parser.add_argument("--xsdir", help="MCNP xsdir file that lists " "ACE libraries")
+parser.add_argument(
+    "--xsdata", help="Serpent xsdata file that lists " "ACE libraries"
+)
+parser.add_argument(
+    "--libver",
+    choices=["earliest", "latest"],
+    default="earliest",
+    help="Output HDF5 versioning. Use "
+    "'earliest' for backwards compatibility or 'latest' "
+    "for performance",
+)
+args = parser.parse_args()
+
+
+def main():
+
+    destination=args.destination
+    xsdir=args.xsdir
+    xsdata=args.xsdata
+    libraries=args.libraries
+    metastable=args.metastable
+    libver=args.libver
 
     if not destination.is_dir():
         destination.mkdir(parents=True, exist_ok=True)
@@ -109,48 +154,4 @@ def ace_to_hdf5(destination, xsdir, xsdata, libraries, metastable, libver):
 
 if __name__ == "__main__":
 
-    class CustomFormatter(
-        argparse.ArgumentDefaultsHelpFormatter, argparse.RawDescriptionHelpFormatter
-    ):
-        pass
-
-    parser = argparse.ArgumentParser(
-        description=__doc__, formatter_class=CustomFormatter
-    )
-    parser.add_argument("libraries", nargs="*", help="ACE libraries to convert to HDF5")
-    parser.add_argument(
-        "-d",
-        "--destination",
-        type=Path,
-        default=Path.cwd(),
-        help="Directory to create new library in",
-    )
-    parser.add_argument(
-        "-m",
-        "--metastable",
-        choices=["mcnp", "nndc"],
-        default="nndc",
-        help="How to interpret ZAIDs for metastable nuclides",
-    )
-    parser.add_argument("--xsdir", help="MCNP xsdir file that lists " "ACE libraries")
-    parser.add_argument(
-        "--xsdata", help="Serpent xsdata file that lists " "ACE libraries"
-    )
-    parser.add_argument(
-        "--libver",
-        choices=["earliest", "latest"],
-        default="earliest",
-        help="Output HDF5 versioning. Use "
-        "'earliest' for backwards compatibility or 'latest' "
-        "for performance",
-    )
-    args = parser.parse_args()
-
-    ace_to_hdf5(
-        destination=args.destination,
-        xsdir=args.xsdir,
-        xsdata=args.xsdata,
-        libraries=args.libraries,
-        metastable=args.metastable,
-        libver=args.libver,
-    )
+    main()

scripts/openmc-plot-mesh-tally → scripts/openmc_pot_mesh_tally.py

@@ -316,7 +316,7 @@ def get_file_data(self, filename):
             sys.exit(1)
 
 
-if __name__ == '__main__':
+def main():
     parser = argparse.ArgumentParser()
     parser.add_argument('statepoint', nargs='?', help='Statepoint file')
     args = parser.parse_args()
@@ -342,3 +342,6 @@ def get_file_data(self, filename):
         app = MeshPlotter(root, filename)
         root.deiconify()
         root.mainloop()
+
+if __name__ == '__main__':
+    main()

scripts/openmc-update-inputs → scripts/openmc_update_inputs.py

@@ -277,8 +277,7 @@ def update_materials(root):
 
     return was_updated
 
-
-if __name__ == '__main__':
+def main():
     args = parse_args()
     for fname in args.input:
         # Parse the XML data.
@@ -297,3 +296,6 @@ def update_materials(root):
 
             # Write a new geometry file.
             tree.write(fname, xml_declaration=True)
+
+if __name__ == '__main__':
+    main()

scripts/openmc-voxel-to-vtk → scripts/openmc_voxel_to_vtk.py

@@ -4,8 +4,7 @@
 
 import openmc
 
-
-if __name__ == "__main__":
+def main():
     # Process command line arguments
     parser = ArgumentParser('Converts a voxel HDF5 file to a VTK file')
     parser.add_argument("voxel_file", help="Path to voxel h5 file")
@@ -20,3 +19,6 @@
     print("Reading and translating data...")
     openmc.voxel_to_vtk(args.voxel_file, args.output)
     print(f"Written VTK file {args.output}...")
+
+if __name__ == "__main__":
+    main()

setup.py

@@ -1,10 +1,9 @@
 #!/usr/bin/env python
 
-import glob
 import sys
 import numpy as np
 
-from setuptools import setup, find_packages
+from setuptools import setup
 from Cython.Build import cythonize
 
 
@@ -16,65 +15,11 @@
 
 # Get version information from __init__.py. This is ugly, but more reliable than
 # using an import.
-with open('openmc/__init__.py', 'r') as f:
-    version = f.readlines()[-1].split()[-1].strip("'")
+# with open('openmc/__init__.py', 'r') as f:
+#     version = f.readlines()[-1].split()[-1].strip("'")
 
 kwargs = {
-    'name': 'openmc',
-    'version': version,
-    'packages': find_packages(exclude=['tests*']),
-    'scripts': glob.glob('scripts/openmc-*'),
-
-    # Data files and libraries
-    'package_data': {
-        'openmc.lib': ['libopenmc.{}'.format(suffix)],
-        'openmc.data': ['mass_1.mas20.txt', 'BREMX.DAT', 'half_life.json', '*.h5'],
-        'openmc.data.effective_dose': ['*.txt']
-    },
-
-    # Metadata
-    'author': 'The OpenMC Development Team',
-    'author_email': 'openmc@anl.gov',
-    'description': 'OpenMC',
-    'url': 'https://openmc.org',
-    'download_url': 'https://github.com/openmc-dev/openmc/releases',
-    'project_urls': {
-        'Issue Tracker': 'https://github.com/openmc-dev/openmc/issues',
-        'Documentation': 'https://docs.openmc.org',
-        'Source Code': 'https://github.com/openmc-dev/openmc',
-    },
-    'classifiers': [
-        'Development Status :: 4 - Beta',
-        'Intended Audience :: Developers',
-        'Intended Audience :: End Users/Desktop',
-        'Intended Audience :: Science/Research',
-        'License :: OSI Approved :: MIT License',
-        'Natural Language :: English',
-        'Topic :: Scientific/Engineering'
-        'Programming Language :: C++',
-        'Programming Language :: Python :: 3',
-        'Programming Language :: Python :: 3.7',
-        'Programming Language :: Python :: 3.7',
-        'Programming Language :: Python :: 3.8',
-        'Programming Language :: Python :: 3.9',
-        'Programming Language :: Python :: 3.10',
-        'Programming Language :: Python :: 3.11',
-    ],
-
-    # Dependencies
-    'python_requires': '>=3.7',
-    'install_requires': [
-        'numpy>=1.9', 'h5py', 'scipy', 'ipython', 'matplotlib',
-        'pandas', 'lxml', 'uncertainties'
-    ],
-    'extras_require': {
-        'depletion-mpi': ['mpi4py'],
-        'docs': ['sphinx', 'sphinxcontrib-katex', 'sphinx-numfig', 'jupyter',
-                 'sphinxcontrib-svg2pdfconverter', 'sphinx-rtd-theme'],
-        'test': ['pytest', 'pytest-cov', 'colorama'],
-        'vtk': ['vtk'],
-    },
-    # Cython is used to add resonance reconstruction and fast float_endf
+    # 'version': version,
     'ext_modules': cythonize('openmc/data/*.pyx'),
     'include_dirs': [np.get_include()]
 }