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setup.py
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setup.py
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import setuptools
# read in version of canela package
with open('canela/_version.py', 'r') as fid:
# this will create the __version__ variable to be used below
exec(fid.read())
# use README file to create long description of package
# ignore images (lines that start with '![')
with open('README.md', 'r') as readme:
description = ''.join([i for i in readme.readlines()
if not i.startswith('![')])
setuptools.setup(
name='canela',
version=__version__,
author='CANELa (Mpourmpakis Lab)',
url='https://www.github.com/mpourmpakis/canela',
description="CANELa tools to setup, track, and analyze comp chem calcs",
long_description=description,
long_description_content_type='text/markdown',
packages=setuptools.find_packages(exclude=['tests']),
entry_points={'console_scripts': [
'canela=canela.bin.canela_info:main',
'thermo=canela.bin.thermochem:thermo',
'add_cns=canela.bin.add_cns:main',
'sj_tmole=canela.bin.sj_tmole:main',
'ncsep=canela.bin.ncsep:ncsep',
'lpnc_bond_analysis=canela.bin.lpnc_bond_analysis:main',
'soap=canela.bin.soap:create_soap',
'e_span=canela.bin.e_span:e_span'
]},
include_package_data=True, # include data files
exclude_package_data={'': ['README.md']},
python_requires='>=3.5',
install_requires=['ase~=3.20',
'click~=7.1',
'pyyaml~=5.4'],
#'dscribe~= 0.4'],
tests_require=['pytest~=6.0'])