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setup.py
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setup.py
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"""
setup.py: Install yank.
"""
from distutils.sysconfig import get_config_var
from distutils.core import setup, Extension
import numpy
import glob
import os
import subprocess
##########################
VERSION = "0.1.0"
ISRELEASED = False
__version__ = VERSION
##########################
################################################################################
# Writing version control information to the module
################################################################################
def git_version():
# Return the git revision as a string
# copied from numpy setup.py
def _minimal_ext_cmd(cmd):
# construct minimal environment
env = {}
for k in ['SYSTEMROOT', 'PATH']:
v = os.environ.get(k)
if v is not None:
env[k] = v
# LANGUAGE is used on win32
env['LANGUAGE'] = 'C'
env['LANG'] = 'C'
env['LC_ALL'] = 'C'
out = subprocess.Popen(
cmd, stdout=subprocess.PIPE, env=env).communicate()[0]
return out
try:
out = _minimal_ext_cmd(['git', 'rev-parse', 'HEAD'])
GIT_REVISION = out.strip().decode('ascii')
except OSError:
GIT_REVISION = "Unknown"
return GIT_REVISION
def write_version_py(filename='yank/version.py'):
cnt = """
# THIS FILE IS GENERATED FROM yank setup.
short_version = '%(version)s'
version = '%(version)s'
full_version = '%(full_version)s'
git_revision = '%(git_revision)s'
release = %(isrelease)s
if not release:
version = full_version
"""
# Adding the git rev number needs to be done inside write_version_py(),
# otherwise the import of numpy.version messes up the build under Python 3.
FULLVERSION = VERSION
if os.path.exists('.git'):
GIT_REVISION = git_version()
else:
GIT_REVISION = "Unknown"
if not ISRELEASED:
FULLVERSION += '.dev-' + GIT_REVISION[:7]
a = open(filename, 'w')
try:
a.write(cnt % {'version': VERSION,
'full_version': FULLVERSION,
'git_revision': GIT_REVISION,
'isrelease': str(ISRELEASED)})
finally:
a.close()
write_version_py()
def buildKeywordDictionary():
from distutils.core import Extension
setupKeywords = {}
setupKeywords["name"] = "yank"
setupKeywords["version"] = "0.1.0"
setupKeywords["author"] = "John D. Chodera, Kyle A. Beauchamp, Michael R. Shirts, and Kai Wang"
setupKeywords["author_email"] = "michael.shirts@virginia.edu, choderaj@mskcc.org"
setupKeywords["license"] = "LGPL 3.0"
setupKeywords["url"] = "http://github.com/choderalab/yank"
setupKeywords["download_url"] = "http://github.com/choderalab/yank"
setupKeywords["packages"] = ['yank']
setupKeywords["package_dir"] = {'yank' : 'yank'}
setupKeywords["data_files"] = []
#setupKeywords["ext_modules"] = [CMBAR]
#setupKeywords["test_suite"] = "tests" # requires we migrate to setuptools
setupKeywords["platforms"] = ["Linux", "Mac OS X", "Windows"]
setupKeywords["description"] = "Testbed for GPU-accelerated alchemical binding free energy calculations."
setupKeywords["requires"] = ["numpy", "scipy", "pandas", "nose", "pymbar"]
setupKeywords["long_description"] = """
YANK is a testbed for experimenting with algorithms for the efficient computation of small molecule binding free energies to biomolecular targets using alchemical methods.
YANK is built on OpenMM, the API for molecular simulation, and uses its GPU-accelerated library implementation for hardware acceleration.
"""
outputString=""
firstTab = 40
secondTab = 60
for key in sorted( setupKeywords.iterkeys() ):
value = setupKeywords[key]
outputString += key.rjust(firstTab) + str( value ).rjust(secondTab) + "\n"
print("%s" % outputString)
get_config_var(None) # this line is necessary to fix the imports Mac OS X
return setupKeywords
def main():
setupKeywords = buildKeywordDictionary()
setup(**setupKeywords)
if __name__ == '__main__':
main()