setup.py

#!/usr/bin/env python
# -*- coding: utf-8 -*-
# QuickFF is a code to quickly derive accurate force fields from ab initio input.
# Copyright (C) 2012 - 2019 Louis Vanduyfhuys <Louis.Vanduyfhuys@UGent.be>
# Steven Vandenbrande <Steven.Vandenbrande@UGent.be>,
# Jelle Wieme <Jelle.Wieme@UGent.be>,
# Toon Verstraelen <Toon.Verstraelen@UGent.be>, Center for Molecular Modeling
# (CMM), Ghent University, Ghent, Belgium; all rights reserved unless otherwise
# stated.
#
# This file is part of QuickFF.
#
# QuickFF 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.
#
# QuickFF 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/>
#
#--

#from __future__ import print_function

#from glob import glob
#import os, sys
#from distutils.core import setup
from setuptools import setup
#from distutils.command.install_data import install_data

#class my_install_data(install_data):
#    """Add a share_dir.txt file that points to the root for the shared files.
#       It is otherwise impossible to figure out the location of these data
#       files at runtime.
#    """
#    def run(self):
#        # Do the normal install_data
#        install_data.run(self)
#        # Create the file share_dir.txt. It's exact content is only known
        # at installation time.
#        dist = self.distribution
#        libdir = dist.command_obj["install_lib"].install_dir
#        for name in dist.packages:
#            if '.' not in name:
#                destination = os.path.join(libdir, name, "share_dir.txt")
#                print("Creating %s" % destination)
#                if not self.dry_run:
#                    f = open(destination, "w")
#                    print(self.install_dir, file=f)
#                    f.close()

#def find_all_data_files(dn):
#    result = []
#    for root, dirs, files in os.walk(dn):
#        if len(files) > 0:
#            files = [os.path.join(root, fn) for fn in files]
#            result.append(('share/quickff/' + root[6:], files))
#    return result

setup(
    name='QuickFF',
    version='2.2.8',
    description='Python library to quickly derive force fields from ab initio training data.',
    author='Louis Vanduyfhuys',
    author_email='Louis.Vanduyfhuys@UGent.be',
    url='https://github.com/molmod/QuickFF',
    package_dir = {'quickff': 'quickff'},
    packages=['quickff', 'quickff.data', 'quickff.tests'],
    #cmdclass = {'install_data': my_install_data},
    #data_files=find_all_data_files('share'),
    include_package_data=True,
    scripts=['scripts/qff.py', 'scripts/qff-input-ei.py'],
    classifiers=[
        'Development Status :: 3 - Alpha',
        'Environment :: Console',
        'Intended Audience :: Science/Research',
        'License :: OSI Approved :: GNU General Public License (GPL)',
        'Operating System :: POSIX :: Linux',
        'Programming Language :: Python',
        'Topic :: Science/Engineering :: Molecular Science'
    ],
    install_requires=['numpy>=1.0',
                      'importlib_resources; python_version < "3.7"'],
)