mirror of
https://github.com/openmm/openmmforcefields.git
synced 2026-06-06 18:39:48 +09:00
58 lines
2.0 KiB
Python
58 lines
2.0 KiB
Python
import os
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from os.path import relpath, join
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from setuptools import setup, find_packages
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def read(fname):
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return open(os.path.join(os.path.dirname(__file__), fname)).read()
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def find_package_data(data_root, package_root):
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files = []
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for root, dirnames, filenames in os.walk(data_root):
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for fn in filenames:
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files.append(relpath(join(root, fn), package_root))
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return files
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try:
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# Symlink converted ffxml directories so we don't need to copy files
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os.makedirs('openmmforcefields/ffxml')
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os.symlink('../../amber/ffxml/', 'openmmforcefields/ffxml/amber')
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os.symlink('../../charmm/ffxml/', 'openmmforcefields/ffxml/charmm')
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setup(
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name = "openmmforcefields",
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version = "0.0.0",
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author = "Rafal P. Wiewiora, Chaya Stern, Peter Eastman, and John D. Chodera",
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author_email = "john.chodera@choderalab.org",
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description = ("Biomolecular forcefields and small molecule support for OpenMM"),
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license = "MIT",
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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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packages=['openmmforcefields', 'openmmforcefields.tests'],
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package_dir={
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'openmmforcefields': 'openmmforcefields',
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},
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long_description=read('README.md'),
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install_requires=[
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# 'openmm>=7.2',
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],
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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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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/charmm/*.xml']
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},
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)
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finally:
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# Clean up temporary symlinks
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os.unlink('openmmforcefields/ffxml/amber')
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os.unlink('openmmforcefields/ffxml/charmm')
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os.removedirs('openmmforcefields/ffxml')
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