setup.py

#!/usr/bin/env python3
# IODATA is an input and output module for quantum chemistry.
# Copyright (C) 2011-2019 The IODATA Development Team
#
# This file is part of IODATA.
#
# IODATA is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 3
# of the License, or (at your option) any later version.
#
# IODATA is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>
# --
"""Installation script for IOData.

Directly calling this script is only needed by IOData developers in special
circumstances. End users are recommended to install IOData with pip or conda.
Developers are recommended to use Roberto.
"""


import os

from setuptools import setup


def get_version_info():
    """Read __version__ and DEV_CLASSIFIER from version.py, using exec, not import."""
    fn_version = os.path.join("iodata", "_version.py")
    if os.path.isfile(fn_version):
        myglobals = {}
        with open(fn_version, "r") as f:
            exec(f.read(), myglobals)  # pylint: disable=exec-used
        return myglobals["__version__"], myglobals["DEV_CLASSIFIER"]
    return "0.0.0.post0", "Development Status :: 2 - Pre-Alpha"


def get_readme():
    """Load README.rst for display on PyPI."""
    with open('README.rst') as fhandle:
        return fhandle.read()


VERSION, DEV_CLASSIFIER = get_version_info()

setup(
    name='qc-iodata',
    version=VERSION,
    description='Python Input and Output Library for Quantum Chemistry.',
    long_description=get_readme(),
    author='HORTON-ChemTools Dev Team',
    author_email='horton.chemtools@gmail.com',
    url='https://github.com/theochem/iodata',
    package_dir={'iodata': 'iodata'},
    packages=['iodata', 'iodata.formats', 'iodata.inputs', 'iodata.test', 'iodata.test.data'],
    include_package_data=True,
    entry_points={
        'console_scripts': ['iodata-convert = iodata.__main__:main']
    },
    classifiers=[
        DEV_CLASSIFIER,
        'Environment :: Console',
        'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)',
        'Operating System :: POSIX :: Linux',
        'Programming Language :: Python :: 3',
        'Topic :: Scientific/Engineering :: Physics',
        'Topic :: Scientific/Engineering :: Chemistry',
        'Intended Audience :: Science/Research',
    ],
    setup_requires=['numpy>=1.0'],
    install_requires=['numpy>=1.0', 'scipy', 'attrs>=20.1.0',
                      'importlib_resources; python_version < "3.7"'],
)