mirror of
https://github.com/openmm/openmmforcefields.git
synced 2026-05-29 00:29:48 +09:00
54e6e4099e
* Add uniform, automated linting * Remove code paths that use old OpenFF Toolkit API * Re-lint * Switch to ruff * Fix * Fix bad merge * Another lint
57 lines
2.1 KiB
Python
57 lines
2.1 KiB
Python
"""
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openmmforcefields
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Additional force fields for OpenMM.
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"""
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import sys
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from setuptools import setup, find_packages
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import versioneer
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short_description = __doc__.split("\n")
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# from https://github.com/pytest-dev/pytest-runner#conditional-requirement
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needs_pytest = {"pytest", "test", "ptr"}.intersection(sys.argv)
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pytest_runner = ["pytest-runner"] if needs_pytest else []
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with open("README.md") as handle:
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long_description = handle.read()
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setup(
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# Self-descriptive entries which should always be present
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name="openmmforcefields",
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author="Chodera lab // MSKCC",
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author_email="john.chodera@choderalab.org",
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description=short_description[0],
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long_description=long_description,
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long_description_content_type="text/markdown",
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keywords="molecular mechanics, forcefield, OpenMM, AMBER, CHARMM, GAFF",
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url="http://github.com/choderalab/openmm-forcefields",
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version=versioneer.get_version(),
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cmdclass=versioneer.get_cmdclass(),
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license="MIT",
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classifiers=[
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"Development Status :: 3 - Alpha",
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"Topic :: Utilities",
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"License :: OSI Approved :: MIT",
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],
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# Don't install as an egg, since OpenMM can't find ffxml files if we do
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zip_safe=False,
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# Which Python importable modules should be included when your package is installed
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# Handled automatically by setuptools. Use 'exclude' to prevent some specific
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# subpackage(s) from being added, if needed
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packages=find_packages(),
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# Optional include package data to ship with your package
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# Customize MANIFEST.in if the general case does not suit your needs
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# Comment out this line to prevent the files from being packaged with your software
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include_package_data=True,
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# Allows `setup.py test` to work correctly with pytest
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setup_requires=[] + pytest_runner,
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entry_points={
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"console_scripts": [],
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"openmm.forcefielddir": [
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"ffxml = openmmforcefields.utils:get_ffxml_path",
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],
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},
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package_data={"openmmforcefields": ["ffxml/amber/*.xml", "ffxml/amber/gaff/*.{xml,dat}", "ffxml/charmm/*.xml"]},
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)
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