https://github.com/orbkit/orbkit
Tip revision: 07db4b3b5138fc074411001a48c8636d9394bbdb authored by Christian Stemmle on 21 December 2017, 14:28:45 UTC
Add test for molden writer
Add test for molden writer
Tip revision: 07db4b3
setup.py
#!/usr/bin/env python
from distutils.core import setup
from distutils.extension import Extension
from Cython.Distutils import build_ext
from os.path import join
import numpy
setup(
cmdclass = {'build_ext': build_ext},
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=['-fopenmp'],
extra_link_args=['-fopenmp'],
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()],
),
],
)