setup.py

import os
import re
import sys
import platform
import subprocess

from setuptools import setup, find_packages, Extension
from setuptools.command.build_ext import build_ext
from distutils.version import LooseVersion


class CMakeExtension(Extension):
    def __init__(self, name, sourcedir=''):
        Extension.__init__(self, name, sources=[])
        self.sourcedir = os.path.abspath(sourcedir)


class CMakeBuild(build_ext):
    def run(self):
        try:
            out = subprocess.check_output(['cmake', '--version'])
        except OSError:
            raise RuntimeError("CMake must be installed to build the following extensions: " +
                               ", ".join(e.name for e in self.extensions))

        if platform.system() == "Windows":
            cmake_version = LooseVersion(re.search(r'version\s*([\d.]+)', out.decode()).group(1))
            if cmake_version < '3.1.0':
                raise RuntimeError("CMake >= 3.1.0 is required on Windows")

        for ext in self.extensions:
            self.build_extension(ext)

    def build_extension(self, ext):
        extdir = os.path.abspath(os.path.dirname(self.get_ext_fullpath(ext.name)))
        cmake_args = ['-DCMAKE_LIBRARY_OUTPUT_DIRECTORY=' + extdir]
        cmake_args += ['-DBUILD_SHARED_LIBS=ON']
        cmake_args += ['-DBUILD_TESTING=OFF']

        cfg = 'Debug' if self.debug else 'Release'
        build_args = ['--config', cfg]

        if platform.system() == "Windows":
            cmake_args += ['-DCMAKE_LIBRARY_OUTPUT_DIRECTORY_{}={}'.format(cfg.upper(), extdir)]
            if sys.maxsize > 2**32:
                cmake_args += ['-A', 'x64']
            build_args += ['--', '/m']
        else:
            cmake_args += ['-DCMAKE_BUILD_TYPE=' + cfg]
            build_args += ['--', '-j2']

        env = os.environ.copy()
        env['CXXFLAGS'] = '{} -DVERSION_INFO=\\"{}\\"'.format(
            env.get('CXXFLAGS', ''), self.distribution.get_version())
        if not os.path.exists(self.build_temp):
            os.makedirs(self.build_temp)
        subprocess.check_call(['cmake', ext.sourcedir] + cmake_args, cwd=self.build_temp, env=env)
        subprocess.check_call(['cmake', '--build', '.'] + build_args, cwd=self.build_temp)


if __name__ == "__main__":
    setup(
        name='pylibxc',
        version="4.0.1",
        description=
        'PyLibxc is a python-bound C library of exchange and correlation functionals for density-functional (DFT) theory.',
        author='LibXC Authors',
        author_email='marques@tddft.org',
        url="https://gitlab.com/libxc/libxc",
        license='MPL',
        install_requires=[
            'numpy>=1.7',
        ],
        extras_require={
            'docs': [
                'sphinx==1.2.3',    # autodoc was broken in 1.3.1
                'sphinxcontrib-napoleon',
                'sphinx_rtd_theme',
                'numpydoc',
            ],
            'tests': [
                'pytest',
                'pytest-cov',
            ],
        },
        tests_require=[
            'pytest',
            'pytest-cov',
        ],
        packages=find_packages(),
        ext_modules=[CMakeExtension('pylibxc.libxc')],
        cmdclass=dict(build_ext=CMakeBuild),
        classifiers=[
            'Development Status :: 4 - Beta',
            'Intended Audience :: Science/Research',
            'Programming Language :: Python :: 2.7',
            'Programming Language :: Python :: 3',
        ],
        zip_safe=False,
        long_description="""
Libxc is a library of exchange-correlation functionals for
density-functional theory. The aim is to provide a portable, well
tested and reliable set of exchange and correlation functionals that
can be used by a variety of programs.

For more information, please check the manual at
http://www.tddft.org/programs/Libxc
""")