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setup.py
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from setuptools import setup, find_packages
# To use a consistent encoding
from codecs import open
from os import path
import versioneer
here = path.abspath(path.dirname(__file__))
ext_modules = []
# Get the long description from the README file
with open(path.join(here, "README.rst"), encoding="utf-8") as f:
long_description = f.read()
setup(
name="pele_platform",
version=versioneer.get_version(),
cmdclass=versioneer.get_cmdclass(),
description="Automatic platform to launch PELE simulations",
long_description=long_description,
url="https://github.com/NostrumBioDiscovery/pele_platform",
author="Nostrum Biodiscovery",
author_email="[email protected]",
packages=find_packages(exclude=["docs", "tests", "tests.data"]),
package_data={
"pele_platform/AdaptivePELE/atomset": ["*.pxd"],
"pele_platform/AdaptivePELE/freeEnergies/": ["*.pyx"],
},
include_package_data=True,
install_requires=[
"PyYAML",
"fpdf",
"scikit-learn>0.20",
"pillow",
"scipy",
"matplotlib",
"mdtraj==1.9.5",
"biopython",
"pandas==1.2.3",
"pytest",
"cython",
"numpy",
"peleffy==1.3.3",
"hdbscan==0.8.27",
"AdaptivePELE==1.7.1",
"frag_pele==3.0.0",
"PPPele==1.0.8",
"PlopRotTemp==1.0.1",
"seaborn"
],
ext_modules=ext_modules, # accepts a glob pattern
)