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setup.py
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setup.py
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# APBS BornProfiler
# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding: utf-8 -*-
# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4
#
# BornProfiler --- A package to calculate electrostatic free energies with APBS
# Written by Kaihsu Tai, Lennard van der Feltz, and Oliver Beckstein
# Released under the GNU Public Licence, version 3
#
# Copyright (c) 2005-2008 Kaihsu Tai <[email protected]>
# Copyright (c) 2005-2013 Oliver Beckstein <[email protected]>
# Copyright (c) 2013-2015 Oliver Beckstein, Lennard van der Feltz
# See the file COPYING for details.
#
# setuptools installation of APBS BornProfiler
from setuptools import setup, find_packages
import versioneer
with open("README.rst") as summary:
LONG_DESCRIPTION = summary.read()
setup(version=versioneer.get_version(),
cmdclass=versioneer.get_cmdclass(),
name="APBS-BornProfiler",
description="Setting up of Born profile calculations for APBS",
long_description=LONG_DESCRIPTION,
author="Oliver Beckstein",
author_email="[email protected]",
license="GPLv3",
url="https://github.com/Becksteinlab/BornProfiler",
keywords="science",
packages=find_packages(exclude=['scripts']),
package_data = {'bornprofiler': ['templates/*.sh', 'templates/*.bash', 'templates/*.ge', 'templates/*.sge',
'templates/*.in', 'templates/*.dat',
'templates/*.cfg']},
scripts = ["scripts/apbs-bornprofile-potential.py",
"scripts/apbs-bornprofile-init.py",
"scripts/apbs-bornprofile-analyze.py",
"scripts/apbs-bornprofile-analyze3D.py",
# "scripts/apbs-bornprofile-datalgebra.py",
"scripts/apbs-bornprofile-placeion.py",
"scripts/apbs-bornprofile-mksample.py",
"scripts/apbs-bornprofile-newpath.py",
# "scripts/apbs-bornprofile-NEBpath.py",
"scripts/apbs-bornprofile-protein_pdb.py",
"scripts/apbs-bornprofile-1Dgraph.py",
"scripts/parallel.py", "scripts/fake_qsub",
"scripts/apbs-mem-potential.py",
"scripts/apbs-mem-properties.py",
"scripts/apbs-bornprofile-pdb2dat.py",
"scripts/apbs-bornprofile-straightpath.py",
"scripts/apbs-bornprofile-BPauto.py",
"scripts/apbs-bornprofile-autoanalyze.py",
"scripts/apbs-bornprofile-cfg_template.py",
],
install_requires=[
'numpy>=1.0.3',
'scipy',
'networkx'
],
extras_require = {
'analysis': ['GridDataFormats>=0.2.2',
'MDAnalysis',
],
},
zip_safe=True,
)