setup.py

"""
BespokeFit
Creating bespoke parameters for individual molecules.
"""
import sys

from setuptools import find_namespace_packages, setup

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 []

try:
    with open("README.md", "r") as handle:
        long_description = handle.read()
except:
    long_description = "\n".join(short_description[2:])


setup(
    # Self-descriptive entries which should always be present
    name="openff-bespokefit",
    author="Joshua Horton",
    author_email="joshua.horton@openforcefield.org",
    description=short_description[0],
    long_description=long_description,
    long_description_content_type="text/markdown",
    version=versioneer.get_version(),
    cmdclass=versioneer.get_cmdclass(),
    license="MIT",
    # 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_namespace_packages(include=["openff.*"]),
    # 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,
    install_requires=[],
    # Set up the main CLI entry points
    entry_points={
        'console_scripts': [
            'openff-bespoke=openff.bespokefit.cli:cli',
        ],
    }
)