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setup.py
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from setuptools import setup
#from os.path import join, dirname
import versioneer
from distutils.core import Extension
from sys import exit as sys_exit
try:
from Cython.Distutils import build_ext
except ImportError:
print("ERROR - please install the cython dependency manually:")
print("pip install cython")
sys_exit( 1 )
try:
from numpy import get_include as np_get_include
except ImportError:
print("ERROR - please install the numpy dependency manually:")
print("pip install numpy")
sys_exit( 1 )
ext_lse = Extension(
"py_estimate.lse",
sources=["ext/lse/lse.pyx", "ext/lse/_lse.c" ],
include_dirs=[np_get_include()],
extra_compile_args=["-O3"]
)
ext_dtram = Extension(
"py_estimate.estimator.ext",
sources=["ext/dtram/dtram.pyx", "ext/dtram/_dtram.c", "ext/lse/_lse.c"],
include_dirs=[np_get_include()],
extra_compile_args=["-O3"]
)
ext_xtram = Extension(
"py_estimate.estimator.ext",
sources=["ext/xtram/xtram.pyx", "ext/xtram/_xtram.c" ],
include_dirs=[np_get_include()],
extra_compile_args=["-O3"]
)
cmd_class = versioneer.get_cmdclass()
cmd_class.update({'build_ext': build_ext})
setup(
cmdclass=cmd_class,
name='py_estimate',
version=versioneer.get_version(),
description='The python free energy analysis toolkit',
long_description='Commandline toolkit that allows the use of different free energy estimators using a single format',
classifiers=[
'Development Status :: 3 - Alpha',
'Environment :: Console',
'Intended Audience :: Science/Research',
'License :: OSI Approved :: BSD License',
'Natural Language :: English',
'Operating System :: MacOS :: MacOS X',
'Operating System :: POSIX :: Linux',
'Programming Language :: C',
'Programming Language :: Cython',
'Programming Language :: Python :: 2.7',
'Topic :: Scientific/Engineering :: Bio-Informatics',
'Topic :: Scientific/Engineering :: Chemistry',
'Topic :: Scientific/Engineering :: Mathematics',
'Topic :: Scientific/Engineering :: Physics'
],
keywords=[ 'TRAM', 'WHAM', 'free energy' ],
url='http://github.com/meyresearch/py_estimate',
author='The py_estimate team',
author_email='[email protected]',
license='Simplified BSD License',
setup_requires=[ 'numpy>=1.7.1', 'setuptools>=0.6' ],
tests_require=[ 'numpy>=1.7.1', 'nose>=1.3' ],
install_requires=[ 'numpy>=1.7.1' ],
packages=[
'py_estimate',
'py_estimate.reader',
'py_estimate.forge',
'py_estimate.estimator',
'py_estimate.api',
'py_estimate.errors'
],
test_suite='nose.collector',
scripts=[
'bin/run_py_estimate.py'
],
ext_modules=[
ext_lse,
ext_dtram,
ext_xtram
]
)