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pyproject.toml
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[project]
name = "qc-cuGBasis"
description = "High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs. "
authors = [{name = "QC-Devs Community", email = "[email protected]"}]
license = {file = "LICENSE"}
readme = "README.md"
requires-python = ">=3.9"
keywords = ["cuda", "molecular basis functions", "high-performance computing", "quantum chemistry"]
classifiers = [
"Development Status :: 5 - Production/Stable",
"Intended Audience :: Science/Research",
"Intended Audience :: Developers",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Mathematics",
"License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Environment :: GPU :: NVIDIA CUDA :: 10.2",
"Environment :: GPU :: NVIDIA CUDA :: 11.8",
"Environment :: GPU :: NVIDIA CUDA :: 12 :: 12.2"
]
# for setuptools_scm
dynamic = [
"version",
]
dependencies = [
"numpy >= 1.24",
"pybind11 >= 2.9",
"qc-iodata"
]
[project.urls]
Homepage = "https://github.com/theochem/cugbasis"
Source = "https://github.com/theochem/cugbasis"
Issues = "https://github.com/theochem/cugbasis/issues"
Documentation = "https://cugbasis.qcdevs.org/"
[project.optional-dependencies]
# pip install qc-cugbasis[docs]
docs = [
"IPython",
"sphinx",
"sphinx-rtd-theme",
"numpydoc",
"sphinx_autodoc_typehints",
"nbsphinx",
"nbsphinx_link"
]
[build-system]
requires = ["scikit-build-core >= 0.9.10", "cmake>=3.26", "pytest >= 6.0", "setuptools_scm>=8"]
build-backend = "scikit_build_core.build"
[tool.scikit-build]
# No need for wheel.packages here
#wheel.packages = ["src/"]
#wheel.license-files = ["LICENSE"]
# Don't include the large fchk files in source distribution
sdist.exclude = [".github", "tests/data/*.fchk", "examples/*.fchk"]
cmake.version = ">=3.26.1"
cmake.build-type = "Release"
cmake.args = [
"-DLINK_TO_PYTHON=ON",
"-DDONT_COMPILE_TESTS=ON"
]
# https://scikit-build-core.readthedocs.io/en/latest/configuration.html
metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
[tool.setuptools_scm]
# can be empty if no extra settings are needed, presence enables setuptools-scm
# https://scikit-build-core.readthedocs.io/en/latest/configuration.html