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import sys
import setuptools
import versioneer
short_description = (
"QCEngine provides a wrapper to ingest and produce QCSchema for a variety of quantum chemistry programs."
)
# from https://github.com/pytest-dev/pytest-runner#conditional-requirement
needs_pytest = {"pytest", "test", "ptr"}.intersection(sys.argv)
pytest_runner = ["pytest-runner"] if needs_pytest else []
try:
with open("README.md", "r") as handle:
long_description = handle.read()
except FileNotFoundError:
long_description = short_description
if __name__ == "__main__":
setuptools.setup(
name="qcengine",
description="A compute wrapper for Quantum Chemistry.",
author="The QCArchive Development Team",
author_email="qcarchive@molssi.org",
url="https://github.com/MolSSI/QCEngine",
license="BSD-3C",
version=versioneer.get_version(),
cmdclass=versioneer.get_cmdclass(),
packages=setuptools.find_packages(),
setup_requires=[] + pytest_runner,
install_requires=["pyyaml", "py-cpuinfo", "psutil", "qcelemental>=0.24.0,<0.30.0", "pydantic>=1.8.2"],
entry_points={"console_scripts": ["qcengine=qcengine.cli:main"]},
extras_require={
"docs": [
"sphinx==1.2.3", # autodoc was broken in 1.3.1
"sphinxcontrib-napoleon",
"sphinx_rtd_theme",
"numpydoc",
],
"tests": ["pytest", "pytest-cov"],
"lint": ["black>=22.1.0,<23.0a0"],
},
tests_require=["pytest", "pytest-cov"],
classifiers=[
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: 3 :: Only",
"Programming Language :: Python :: 3",
"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",
"Programming Language :: Python :: 3.12",
],
zip_safe=False,
long_description=long_description,
long_description_content_type="text/markdown",
)
|
