Moving most of setup.py to pyproject.toml (#3074)

Co-authored-by: Jon Shimwell <jon@proximafusion.com>
Co-authored-by: Paul Romano <paul.k.romano@gmail.com>

.readthedocs.yaml

@@ -3,11 +3,14 @@ version: 2
 build:
   os: "ubuntu-20.04"
   tools:
-    python: "3.9"
+    python: "3.10"
 
 sphinx:
   configuration: docs/source/conf.py
 
 python:
   install:
-    - requirements: docs/requirements-rtd.txt
+    - method: pip
+      path: .
+      extra_requirements:
+        - docs

docs/requirements-rtd.txt

@@ -1,13 +0,0 @@
-sphinx==5.0.2
-sphinx_rtd_theme==1.0.0
-sphinx-numfig
-jupyter
-sphinxcontrib-katex
-sphinxcontrib-svg2pdfconverter
-numpy
-scipy
-h5py
-pandas
-uncertainties
-matplotlib
-lxml

openmc/__init__.py

@@ -1,3 +1,4 @@
+import importlib.metadata
 from openmc.arithmetic import *
 from openmc.bounding_box import *
 from openmc.cell import *
@@ -40,4 +41,4 @@ from openmc.model import Model
 from . import examples
 
 
-__version__ = '0.15.1-dev'
+__version__ = importlib.metadata.version("openmc")

pyproject.toml

@@ -1,2 +1,74 @@
 [build-system]
 requires = ["setuptools", "wheel", "numpy", "cython"]
+
+[project]
+name = "openmc"
+authors = [
+    {name = "The OpenMC Development Team", email = "openmc@anl.gov"},
+]
+description = "OpenMC"
+version = "0.15.1-dev"
+requires-python = ">=3.10"
+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 :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+]
+dependencies = [
+    "numpy",
+    "h5py",
+    "scipy",
+    "ipython",
+    "matplotlib",
+    "pandas",
+    "lxml",
+    "uncertainties",
+    "setuptools",
+]
+
+[project.optional-dependencies]
+depletion-mpi = ["mpi4py"]
+docs = [
+    "sphinx==5.0.2",
+    "sphinxcontrib-katex",
+    "sphinx-numfig",
+    "jupyter",
+    "sphinxcontrib-svg2pdfconverter",
+    "sphinx-rtd-theme==1.0.0"
+]
+test = ["pytest", "pytest-cov", "colorama", "openpyxl"]
+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" = ["*.txt"]
+"openmc.data" = ["*.txt", "*.DAT", "*.json", "*.h5"]
+"openmc.lib" = ["libopenmc.dylib", "libopenmc.so"]
+
+[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"

setup.py

@@ -1,76 +1,11 @@
 #!/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
 
 
-# Determine shared library suffix
-if sys.platform == 'darwin':
-    suffix = 'dylib'
-else:
-    suffix = 'so'
-
-# 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("'")
-
 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 :: 3.10',
-        'Programming Language :: Python :: 3.11',
-        'Programming Language :: Python :: 3.12',
-    ],
-
-    # Dependencies
-    'python_requires': '>=3.10',
-    'install_requires': [
-        'numpy>=1.9', 'h5py', 'scipy', 'ipython', 'matplotlib',
-        'pandas', 'lxml', 'uncertainties', 'setuptools'
-    ],
-    'extras_require': {
-        'depletion-mpi': ['mpi4py'],
-        'docs': ['sphinx', 'sphinxcontrib-katex', 'sphinx-numfig', 'jupyter',
-                 'sphinxcontrib-svg2pdfconverter', 'sphinx-rtd-theme'],
-        'test': ['pytest', 'pytest-cov', 'colorama', 'openpyxl'],
-        'vtk': ['vtk'],
-    },
     # Cython is used to add resonance reconstruction and fast float_endf
     'ext_modules': cythonize('openmc/data/*.pyx'),
     'include_dirs': [np.get_include()]