setup.py

"""
setup.py: Install nanoreactor learning script.
"""


VERSION = 4.2
__author__ = "Lee-Ping Wang, Alexey Titov, Robert McGibbon"
__version__ = "%.1f" % VERSION

import sys
from distutils.core import setup  # , Extension
import glob

requirements = ['numpy', 'networkx']


# Declare the C extension modules
# CONTACT = Extension('nanoreactor/_contact_wrap',
#                    sources = ["src/contact/contact.c",
#                               "src/contact/contact_wrap.c"],
#                    extra_compile_args=["-std=c99","-O3","-shared",
#                                        "-fopenmp", "-Wall"],
#                    extra_link_args=['-lgomp'],
#                    include_dirs = [numpy.get_include(), os.path.join(numpy.get_include(), 'numpy')])
#
# DIHEDRAL = Extension('nanoreactor/_dihedral_wrap',
#                    sources = ["src/dihedral/dihedral.c",
#                               "src/dihedral/dihedral_wrap.c"],
#                    extra_compile_args=["-std=c99","-O3","-shared",
#                                        "-fopenmp", "-Wall"],
#                    extra_link_args=['-lgomp'],
#                    include_dirs = [numpy.get_include(), os.path.join(numpy.get_include(), 'numpy')])
#
def buildKeywordDictionary():
    setupKeywords = {}
    setupKeywords["name"] = "nanoreactor"
    setupKeywords["version"] = "%.1f" % VERSION
    setupKeywords["author"] = __author__
    setupKeywords["author_email"] = "leeping@stanford.edu"
    setupKeywords["license"] = "GPL 3.0"
    setupKeywords["packages"] = ["nanoreactor", "nebterpolator", "nebterpolator.io", "nebterpolator.core"]
    # setupKeywords["package_dir"] = {"nanoreactor": "src"}
    setupKeywords["scripts"] = glob.glob("bin/*.py") + glob.glob("bin/*.sh") + glob.glob("bin/*.exe") + glob.glob(
        "bin/*.vmd")
    #    setupKeywords["ext_modules"]       = [CONTACT, DIHEDRAL]
    setupKeywords["py_modules"] = ["pypackmol"]
    setupKeywords["platforms"] = ["Linux", "Mac OS X", "Windows"]
    setupKeywords["description"] = "Machine learning for reactive MD."
    outputString = ""
    firstTab = 40
    secondTab = 60
    for key in sorted(setupKeywords.keys()):
        value = setupKeywords[key]
        outputString += key.rjust(firstTab) + str(value).rjust(secondTab) + "\n"
    print("%s" % outputString)
    return setupKeywords


def main():
    setup_keywords = buildKeywordDictionary()
    setup(**setup_keywords)
    for requirement in requirements:
        try:
            exec('import %s' % requirement)
        except ImportError as e:
            print('\nWarning: Could not import %s' % e, file=sys.stderr)
            print('Warning: Some package functionality may not work', file=sys.stderr)


if __name__ == '__main__':
    main()