pyproject.toml

# This file is part of gfnff.
# SPDX-Identifier: LGPL-3.0-or-later

[build-system]
# scikit-build-core drives the CMake build and packages the resulting
# shared library into the wheel together with the Python sources.
requires = ["scikit-build-core>=0.9", "cmake>=3.21"]
build-backend = "scikit_build_core.build"

[project]
name = "gfnff"
version = "0.2.0"
description = "Python bindings for the GFN-FF force-field library"
readme = "README.md"
authors = [{ name = "Philipp Pracht", email="research@philipp-pracht.de" }]
license = {file = "LICENSE"}
requires-python = ">=3.9"
dependencies = ["numpy>=1.21"]
keywords = ["force field", "GFN-FF", "computational chemistry"]
classifiers = [
  "Intended Audience :: Science/Research",
  "License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)",
  "Programming Language :: Python :: 3",
  "Programming Language :: Fortran",
  "Topic :: Scientific/Engineering :: Chemistry",
]

[project.urls]
Homepage = "https://github.com/pprcht/gfnff"
Repository ="https://github.com/pprcht/gfnff"

[project.optional-dependencies]
ase = ["ase>=3.22"]
test = ["pytest>=7", "ase>=3.22"]

[project.scripts]
gfnff = "gfnff.cli:main"

[tool.scikit-build]
# Pass -DPYTHON_BINDINGS=ON so the shared library target is built and installed
# into the python/gfnff/ directory, where ctypes will find it at import time.
cmake.build-type = "Release"
cmake.args = ["-DPYTHON_BINDINGS=ON", "-DWITH_TESTS=OFF"]
# python/gfnff/ is the importable package; scikit-build-core includes it in
# the wheel alongside any files placed there by the CMake install step.
wheel.packages = ["python/gfnff"]

[tool.scikit-build.cmake.define]
WITH_OpenMP = "ON"

[tool.pytest.ini_options]
testpaths = ["python/tests"]