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setup.py
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setup.py
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import os
import re
from io import open
from setuptools import setup, find_packages
def get_property(property, package):
result = re.search(
r'{}\s*=\s*[\'"]([^\'"]*)[\'"]'.format(property),
open(package + '/__init__.py').read(),
)
return result.group(1)
from os import path
this_dir = path.abspath(path.dirname(__file__))
with open(path.join(this_dir, 'README.md'), encoding='utf8') as f:
long_description = f.read()
# Scripts
scripts = []
for dirname, dirnames, filenames in os.walk('scripts'):
for filename in filenames:
if filename.endswith('.py'):
scripts.append(os.path.join(dirname, filename))
setup(
name='sgdml',
version=get_property('__version__', 'sgdml'),
description='Reference implementation of the GDML and sGDML force field models.',
long_description=long_description,
long_description_content_type='text/markdown',
classifiers=[
'Development Status :: 4 - Beta',
'Environment :: Console',
'Intended Audience :: Science/Research',
'Intended Audience :: Education',
'Intended Audience :: Developers',
'License :: OSI Approved :: MIT License',
'Operating System :: MacOS :: MacOS X',
'Operating System :: POSIX :: Linux',
'Programming Language :: Python :: 3.7',
'Topic :: Scientific/Engineering :: Chemistry',
'Topic :: Scientific/Engineering :: Physics',
'Topic :: Software Development :: Libraries :: Python Modules',
],
url='http://www.sgdml.org',
author='Stefan Chmiela',
author_email='sgdml@chmiela.com',
license='LICENSE.txt',
packages=find_packages(),
install_requires=['torch >= 1.8', 'numpy >= 1.19.0', 'scipy >= 1.1.0', 'psutil', 'future'],
entry_points={
'console_scripts': ['sgdml=sgdml.cli:main', 'sgdml-get=sgdml.get:main']
},
extras_require={'ase': ['ase >= 3.16.2']},
scripts=scripts,
include_package_data=True,
zip_safe=False,
)