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setup.py
54 lines (45 loc) · 1.4 KB
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setup.py
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import os.path
from sys import exit
from setuptools import setup
from setuptools.extension import Extension
import numpy as np
try:
import cplex
except ImportError as err:
msg = ('\nCPLEX is required to install qfit_ligand. '
'Obtain it from the IBM website, or install it with conda:\n'
' conda install -c ibmdecisionoptimization cplex\n'
)
print msg
exit()
def main():
packages = ['qfit_ligand']
package_data = {'qfit_ligand': [os.path.join('data', '*.npy'),]
}
ext_modules = [Extension("qfit_ligand._extensions",
[os.path.join("src", "_extensions.c")],
include_dirs=[np.get_include()],
),
]
install_requires = [
'numpy>=1.14',
'scipy>=1.00',
'cvxopt>=1.1.9',
]
setup(name="qfit_ligand",
version='1.0.0',
author='Gydo C.P. van Zundert',
author_email='gydo.vanzundert@schrodinger.com',
packages=packages,
package_data=package_data,
ext_modules=ext_modules,
install_requires=install_requires,
entry_points={
'console_scripts': [
'qfit_ligand = qfit_ligand.qfit_ligand:main',
'qfit_combine = qfit_ligand.qfit_combine:main',
]
},
)
if __name__=='__main__':
main()