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setup.py
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setup.py
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from setuptools import setup, find_packages
setup(
name='aimnet2calc',
version='0.0.1',
author='Roman Zubatyuk',
author_email='zubatyuk@gmail.com',
description='Interface for AIMNet2 models',
packages=find_packages(),
install_requires=[
'torch>2.0,<3',
'torch-cluster',
'numpy',
'numba',
'ase',
# 'pysisyphus',
'requests',
# 'openbabel'
],
classifiers=[
'Programming Language :: Python :: 3',
'License :: OSI Approved :: MIT License',
'Operating System :: OS Independent',
],
entry_points={
'console_scripts': [
'aimnet2pysis=aimnet2calc.aimnet2pysis:run_pysis'
],
},
)