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setup.py
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setup.py
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import sys
import time
from setuptools import setup, find_packages
if '--release' in sys.argv:
IS_RELEASE = True
sys.argv.remove('--release')
else:
# Build a nightly package by default.
IS_RELEASE = False
# Environment-specific dependencies.
extras = {
'jax': ['jax', 'jaxlib', 'dm-haiku', 'optax'],
'torch': ['torch==2.2.1', 'torchvision', 'pytorch-lightning', 'dgl<2.2.1', 'dgllife'],
'tensorflow': ['tensorflow', 'tensorflow_probability', 'tensorflow_addons'],
'dqc': ['dqc', 'xitorch', 'torch==2.2.1', 'pylibxc2']
}
# get the version from deepchem/__init__.py
def _get_version():
with open('deepchem/__init__.py') as fp:
for line in fp:
if line.startswith('__version__'):
g = {}
exec(line, g)
base = g['__version__']
if IS_RELEASE:
return base
else:
# nightly version : .devYearMonthDayHourMinute
if base.endswith('.dev') is False:
# Force to add `.dev` if `--release` option isn't passed when building
base += '.dev'
return base + time.strftime("%Y%m%d%H%M%S")
raise ValueError('`__version__` not defined in `deepchem/__init__.py`')
setup(name='deepchem',
version=_get_version(),
url='https://github.com/deepchem/deepchem',
maintainer='DeepChem contributors',
classifiers=[
'Development Status :: 4 - Beta',
'Environment :: Console',
'Intended Audience :: Developers',
'Intended Audience :: Information Technology',
'License :: OSI Approved :: MIT License',
'Operating System :: OS Independent',
'Programming Language :: Python :: 3.8',
'Programming Language :: Python :: 3.9',
'Programming Language :: Python :: 3.10',
'Programming Language :: Python :: 3.11',
],
license='MIT',
description='Deep learning models for drug discovery, \
quantum chemistry, and the life sciences.',
keywords=[
'deepchem',
'chemistry',
'biology',
'materials-science',
'life-science',
'drug-discovery',
],
packages=find_packages(exclude=["*.tests"]),
project_urls={
'Documentation': 'https://deepchem.readthedocs.io/en/latest/',
'Source': 'https://github.com/deepchem/deepchem',
},
install_requires=[
'joblib',
'numpy<2',
'pandas',
'scikit-learn',
'sympy',
'scipy>=1.10.1',
'rdkit',
],
extras_require=extras,
python_requires='>=3.7,<3.12')