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setup.py
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setup.py
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#!/usr/bin/env python
# -*- encoding: utf-8 -*-
from __future__ import absolute_import
from __future__ import print_function
import io
import re
from glob import glob
from os.path import basename
from os.path import dirname
from os.path import join
from os.path import splitext
from setuptools import setup, find_packages
import itertools as it
import versioneer
# the basic needed requirements for a package
base_requirements = [
'numpy',
'scipy',
'mdtraj',
]
# extras requirements list
# SNIPPET: example extra requirement
# example_extra_requirements = ['requests']
# extras = [example_extra_requirements,]
# Add your extra requirements lists here:
extras = [
]
# combination of all the extras requirements
_all_requirements = [[base_requirements]] + extras
all_requirements = list(it.chain.from_iterable(_all_requirements))
setup(
name='openmm_systems',
version=versioneer.get_version(),
author="Samuel D. Lotz",
author_email="samuel.lotz@salotz.info",
description="Collection of premade molecular systems for use with OpenMM",
#long_description=open('README.org').read(),
license="MIT",
url="https://github.com/ADicksonLab/openmm_systems.git",
classifiers=[
"Topic :: Utilities",
"License :: OSI Approved :: MIT License",
'Programming Language :: Python :: 3'
],
# building/dev
setup_requires=['pytest-runner'],
tests_require=['pytest', 'tox'],
cmdclass=versioneer.get_cmdclass(),
# package
packages=find_packages(where='src'),
package_dir={'' : 'src'},
# if this is true then the package_data won't be included in the
# dist. Use MANIFEST.in for this
include_package_data=True,
# pymodules is for single file standalone modules not part of the
# package
py_modules=[splitext(basename(path))[0] for path in glob('src/*.py')],
entry_points={
'console_scripts' : [
'openmm_systems=openmm_systems.cli:cli',
]
},
install_requires=base_requirements,
# SNIPPET: example of using extra requirements
# extras_require={
# 'extras' : example_extra_requirements
# 'all' : all_requirements,
# }
# include your extra requirement sets here
extras_require={
'all' : all_requirements,
}
)