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import os
import sys
import setuptools
import versioneer
short_description = "QCElemental is a resource module for quantum chemistry containing physical"
"constants and periodic table data from NIST and molecule handlers."
# 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='qcelemental',
description='Essentials for Quantum Chemistry.',
author='The QCArchive Development Team',
author_email='qcarchive@molssi.org',
url="https://github.com/MolSSI/QCElemental",
license='BSD-3C',
version=versioneer.get_version(),
cmdclass=versioneer.get_cmdclass(),
packages=setuptools.find_packages(exclude=['*checkup*']),
include_package_data=True,
package_data={'': [os.path.join('qcelemental', 'data', '*.json')]},
setup_requires=[] + pytest_runner,
python_requires='>=3.6',
install_requires=['numpy >= 1.12.0', 'pint >= 0.10.0', 'pydantic >= 1.0.0'],
extras_require={
'docs': [
'numpydoc',
'sphinx', # autodoc was broken in 1.3.1
'sphinxcontrib-napoleon',
'sphinx_rtd_theme',
],
'tests': [
'pytest >= 4.0.0',
'pytest-cov',
],
'align': [
'networkx>=2.4.0',
],
'viz': [
'nglview',
],
'lint': [
'autoflake',
'black',
'isort',
],
},
tests_require=[
'pytest >= 3.9.1',
'pytest-cov',
],
classifiers=[
'Development Status :: 4 - Beta',
'Intended Audience :: Science/Research',
'Programming Language :: Python :: 3 :: Only',
'Programming Language :: Python :: 3',
'Programming Language :: Python :: 3.6',
'Programming Language :: Python :: 3.7',
'Programming Language :: Python :: 3.8',
],
zip_safe=False,
long_description=long_description,
long_description_content_type="text/markdown")
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