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setup.py
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import setuptools
import versioneer
short_description = "The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!"
try:
with open("README.md", "r") as handle:
long_description = handle.read()
except:
long_description = short_description
if __name__ == "__main__":
setuptools.setup(
name="Concordant Modes",
description="Uses normal modes at a lower level of theory to compute higher level force constants",
authors="Dr. Mitchell Lahm, Nate Kitzmiller, Prof Wesley D. Allen",
url="https://github.com/CCQC/ConcordantModes",
license="BSD-3C",
version=versioneer.get_version(),
cmdclass=versioneer.get_cmdclass(),
packages=setuptools.find_packages(),
include_package_data=True,
install_requires=[
"numpy>=1.13.3",
"qcelemental>=0.24.0",
"sympy",
"scipy >= 1.4"
],
extras_require={
"tests": ["pytest", "pytest-cov", "pytest-pep8",],
},
tests_require=["pytest", "pytest-cov", "pytest-pep8",],
classifiers=[
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: 3",
],
zip_safe=False,
long_description=long_description,
long_description_content_type="text/markdown",
)