https://github.com/orbkit/orbkit
Tip revision: dcfcc2028b8459a0d8647243cc8e1c30384aa829 authored by Vincent Pohl on 24 July 2021, 07:47:20 UTC
Update setup.py
Update setup.py
Tip revision: dcfcc20
setup.py
#!/usr/bin/env python
import sys
from setuptools import find_packages, setup, Extension
from Cython.Distutils import build_ext
from os.path import join
import numpy
with open('README.rst', 'r') as fh:
# Remove header
for line in fh:
if 'ORBKIT' in line:
next(fh)
next(fh)
break
long_description = fh.read()
if len(sys.argv) and 'bdist_wheel' in sys.argv[1:]:
print("OpenMP for detCI disabled")
ompcompileflags = []
omplinkflags = []
else:
ompcompileflags = ['-fopenmp']
omplinkflags = ['-fopenmp']
setup(
name='orbkit',
packages=find_packages(),
include_package_data=True,
version='1.1.0',
license='lgpl-3.0',
description='A Toolbox for Post-Processing Quantum Chemical Wavefunction Data',
long_description=long_description,
long_description_content_type='text/x-rst',
url='https://github.com/orbkit/orbkit',
classifiers=[
'Development Status :: 5 - Production/Stable',
'Operating System :: OS Independent',
'License :: OSI Approved :: '
'GNU Lesser General Public License v3 or later (LGPLv3+)',
'Programming Language :: Python :: 3',
'Topic :: Scientific/Engineering :: Physics',
'Topic :: Scientific/Engineering :: Chemistry',
'Topic :: Scientific/Engineering :: Visualization'
],
cmdclass={'build_ext': build_ext},
entry_points={'console_scripts': ['orbkit = orbkit.main:run_standalone']},
build_requires=['numpy'],
install_requires=['numpy', 'scipy', 'matplotlib', 'h5py', 'scikit-image', 'setuptools'],
ext_modules=[
Extension(
'orbkit.cy_grid',
sources=['orbkit/cy_grid.pyx'],
include_dirs=[numpy.get_include()],
),
Extension(
'orbkit.cy_core',
sources=[
'orbkit/cy_core.pyx', 'orbkit/c_grid-based.c',
'orbkit/c_support.c'
],
include_dirs=[numpy.get_include()],
depends=[join('orbkit', '*.h')],
),
Extension(
'orbkit.cy_overlap',
sources=[
'orbkit/cy_overlap.pyx', 'orbkit/c_non-grid-based.c',
'orbkit/c_support.c'
],
include_dirs=[numpy.get_include()],
depends=[join('orbkit', '*.h')],
),
# detCI@ORBKIT
Extension(
'orbkit.detci.cy_occ_check',
sources=['orbkit/detci/cy_occ_check.pyx'],
include_dirs=[numpy.get_include()],
),
Extension(
'orbkit.detci.cy_ci',
sources=['orbkit/detci/cy_ci.pyx'],
extra_compile_args=ompcompileflags,
extra_link_args=omplinkflags,
include_dirs=[numpy.get_include()],
),
# Libcint
Extension(
'orbkit.libcint_interface.cy_mo_integrals',
sources=['orbkit/libcint_interface/cy_mo_integrals.pyx'],
include_dirs=[numpy.get_include()],
),
],
)