setup.py

#!/usr/bin/env python3
"""
# Installer for the precomplex generator scripts
"""

import os
import setuptools
# numpy is needed for 'f2py' code translation/compilation
from numpy.distutils.core import Extension
from numpy.distutils.core import setup


def main():
    """Main function"""
    #
    # extmodules
    # These are the compiled modules within this package, C/F that needs to be compiled into a .so
    extmodules = []
    extmodules.append(Extension('prec_gen.get_all_torsions_mod',
                                [os.path.join('fortran_source', x) for x in [
                                    'get_all_torsions_mod.f90',
                                    'fortran_utils.f90',
                                ]]))
    extmodules.append(Extension('prec_gen.final',
                                [os.path.join('fortran_source', x) for x in [
                                    'final.f90',
                                    'fortran_utils.f90',
                                ]]))


    #
    # packages
    # Those are the real python (sub)packages
    packages = setuptools.find_packages(exclude=['*.tests'])

    #
    # Entry points
    # A script will be automatically created for each entry point that calls the function from the given module
    entry_points = {
        'console_scripts': [
            'prec_gen = precomplex_generator.main:main',
        ],
    }

    #
    # Package dependencies
    #
    dependencies = open(os.path.join(os.path.dirname(__file__), 'requirements.txt')).readlines()

    dependencies_setup = [
        'setuptools-git >= 0.4',
    ]

    #
    # setup
    #
    setup(
          name='precomplex_generator',
          description='Generator of a precomplex structure, i.e. a suited input structure for single-ended reaction path optimization.',
          author='Maike Bergeler',
          author_email='maike.bergeler@basf.com',
          license='BASF proprietary',
          long_description='',
          url='https://github.com/basf/precomplex_generator.git',
          packages=packages,
          entry_points=entry_points,
          ext_modules=extmodules,
          install_requires=dependencies,
          setup_requires=dependencies_setup,
          zip_safe=False,
          )


if __name__ == '__main__':
    main()