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setup.py
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#!/usr/bin/env python
from setuptools import setup
from setuptools.extension import Extension
import numpy as np
try:
from Cython.Distutils import build_ext
except ImportError:
use_cython = False
else:
use_cython = True
cmdclass = {}
ext_modules = []
if use_cython:
ext_modules += [
Extension("pyquante2.cutils",["cython/cutils.pyx"]),
Extension("pyquante2.cone",["cython/cone.pyx","cython/cints.c"]),
Extension("pyquante2.ctwo",["cython/ctwo.pyx","cython/cints.c","cython/chgp.c"]),
Extension("pyquante2.cbecke",["cython/cbecke.pyx"],
include_dirs=[np.get_include()])
]
cmdclass.update({'build_ext': build_ext})
else:
ext_modules += [
Extension("pyquante2.cutils",["cython/cutils.c"]),
Extension("pyquante2.cone",["cython/cone.c","cython/cints.c"]),
Extension("pyquante2.ctwo",["cython/ctwo.c","cython/cints.c","cython/chgp.c"]),
]
with open('README.md') as file:
long_description = file.read()
setup(name='pyquante2',
version='0.1',
description='Python Quantum Chemistry, version 2.0',
long_description = long_description,
author='Rick Muller',
author_email='[email protected]',
url='http://pyquante.sourceforge.net',
install_requires=['numpy'],
packages=['pyquante2',
'pyquante2.basis',
'pyquante2.dft',
'pyquante2.geo',
'pyquante2.graphics',
'pyquante2.grid',
'pyquante2.ints',
'pyquante2.pt',
'pyquante2.scf',
'pyquante2.viewer',
],
classifiers = ["Development Status :: 3 - Alpha",
"License :: OSI Approved :: BSD License",
"Programming Language :: Python",
"Topic :: Scientific/Engineering",
],
cmdclass = cmdclass,
ext_modules = ext_modules,
)