mirror of
https://github.com/openmm/openmmforcefields.git
synced 2026-06-06 18:39:48 +09:00
35496e5095
* Ensure 0.11.0 RC version of toolkit is installed * Possible fix to finish #191 * Try to ensure bash args thing is passed through * Naive unit refactor * Work through tests * Update CI matrix * Use mamba for development * Debug, add boilerplate .gitignore * Fix syntax * make sure the package didn't get installed before we install it * Do not install Espaloma * Fix some unit registries in tests * install espaloma, but remove openmmforcefields * add back in espaloma * switch to micromamba * Explicitly move ffxml sources into entry point * Remove symlinking * Add boilerplate `.gitignore` * Update package installation in CI * Fix finding Amber files in test * Soft import whatever units module is used by the toolkit * Switch to micromamba for setting up conda environment Add boilerplate `.gitignore` file Do not pull from non-standard labels Install instead of update Try to figure out why if: {{ false }} still triggers Syntax? Tinker Bring in (full) mamba Bash thing everywhere Bring down old toolkit Do not present un-loadable ff14SB port as available More pins * Fix YAML syntax * Use pip * More fixes * No particles * Fix unit serialization * Fix Atom.element calls * Update some tests * Clean up un-used imports * Fix more tests * Fix more tests * Exclude Python 3.10 on macOS * Skip ff14SB being treated as a small molecule * Fix test * Track duration of longest 20 tests * Update action versions * Try to fix exclusions in CI matrix * Fix pathing in Amber conversion * Run `pyupgrade --py38-plus` * Try directly uploading coverage report * Fix syntax * Add back some tests * Debug * Drop `pytest-xdist` arg * Fiddle with path * Just try to get stuff passing * Try uploading again * Switch back to codecov * Simply coverage reporting * Allow 0 coverage * Simplify coverage arguments * Add `__init__.py` in `/tests/` submodule https://stackoverflow.com/a/60579142 * Add `__init__.py` in `/tests/` submodule https://stackoverflow.com/a/60579142 * Simplify coverage arguments * Add back durations argument * Apply suggestions from code review * only upload report if it is not scheduled Co-authored-by: Matthew W. Thompson <mattwthompson@protonmail.com>
68 lines
2.2 KiB
Python
68 lines
2.2 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, os
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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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try:
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with open("README.md", "r") as handle:
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long_description = handle.read()
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except:
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long_description = "\n".join(short_description[2:])
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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={
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'openmmforcefields': ['ffxml/amber/*.xml', 'ffxml/amber/gaff/*.{xml,dat}', 'ffxml/charmm/*.xml']
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},
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)
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