setup.py

"""
openmmforcefields
Additional force fields for OpenMM.
"""

import sys
from setuptools import setup, find_packages
import versioneer

short_description = __doc__.split("\n")

# from https://github.com/pytest-dev/pytest-runner#conditional-requirement
needs_pytest = {"pytest", "test", "ptr"}.intersection(sys.argv)
pytest_runner = ["pytest-runner"] if needs_pytest else []

with open("README.md") as handle:
    long_description = handle.read()

setup(
    # Self-descriptive entries which should always be present
    name="openmmforcefields",
    author="Chodera lab // MSKCC",
    author_email="john.chodera@choderalab.org",
    description=short_description[0],
    long_description=long_description,
    long_description_content_type="text/markdown",
    keywords="molecular mechanics, forcefield, OpenMM, AMBER, CHARMM, GAFF",
    url="http://github.com/choderalab/openmm-forcefields",
    version=versioneer.get_version(),
    cmdclass=versioneer.get_cmdclass(),
    license="MIT",
    classifiers=[
        "Development Status :: 3 - Alpha",
        "Topic :: Utilities",
        "License :: OSI Approved :: MIT",
    ],
    # Don't install as an egg, since OpenMM can't find ffxml files if we do
    zip_safe=False,
    # Which Python importable modules should be included when your package is installed
    # Handled automatically by setuptools. Use 'exclude' to prevent some specific
    # subpackage(s) from being added, if needed
    packages=find_packages(),
    # Optional include package data to ship with your package
    # Customize MANIFEST.in if the general case does not suit your needs
    # Comment out this line to prevent the files from being packaged with your software
    include_package_data=True,
    # Allows `setup.py test` to work correctly with pytest
    setup_requires=[] + pytest_runner,
    entry_points={
        "console_scripts": [],
        "openmm.forcefielddir": [
            "ffxml = openmmforcefields.utils:get_ffxml_path",
        ],
    },
    package_data={"openmmforcefields": ["ffxml/amber/*.xml", "ffxml/amber/gaff/*.{xml,dat}", "ffxml/charmm/*.xml"]},
)