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setup.py
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setup.py
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from setuptools import setup
import io
# read the contents of your README file
from os import path
this_directory = path.abspath(path.dirname(__file__))
with io.open(path.join(this_directory, 'README.md'), encoding='utf-8') as f:
long_description = f.read()
setup(
name='pyqrc',
packages=['pyqrc'],
version='1.0.3',
description='A python program to project computed structures along computed normal modes and perform a Quick Reaction Coordinate calculation',
long_description=long_description,
long_description_content_type='text/markdown',
author='Paton Research Group & pyQRC contributors',
author_email='patonlab@colostate.edu',
url='https://github.com/patonlab/pyQRC',
download_url='https://github.com/patonlab/pyQRC/archive/v1.0.3.zip',
keywords=['compchem', 'thermochemistry', 'gaussian', 'imaginary frequencies', 'intrinsic reaction coordinate', 'normal modes'],
classifiers=[],
install_requires=["cclib"],
python_requires='>=3.6',
include_package_data=True,
)