setup.py

"""
setup.py: Install pymbar.  
"""
from distutils.sysconfig import get_config_var
from distutils.core import setup, Extension
import numpy
import glob

CMBAR = Extension('_pymbar',
                  sources = ["src/pymbar/_pymbar.c"],
                  extra_compile_args=["-std=c99","-O2","-shared","-msse2","-msse3"],
                  include_dirs = [numpy.get_include(),numpy.get_include()+"/numpy/"]
                  )

def buildKeywordDictionary():
    from distutils.core import Extension
    setupKeywords = {}
    setupKeywords["name"]              = "pymbar"
    setupKeywords["version"]           = "2.0.1-beta"
    setupKeywords["author"]            = "Michael R. Shirts and John D. Chodera"
    setupKeywords["author_email"]      = "michael.shirts@virginia.edu, choderaj@mskcc.org"
    setupKeywords["license"]           = "GPL 2.0"
    setupKeywords["url"]               = "http://github.com/choderalab/pymbar"
    setupKeywords["download_url"]      = "http://github.com/choderalab/pymbar"
    setupKeywords["packages"]          = ['pymbar']
    setupKeywords["package_dir"]       = {'pymbar' : 'src/pymbar'}    
    #setupKeywords["py_modules"]        = ["pymbar", "timeseries", "testsystems", "confidenceintervals"]
    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"]       = "Python implementation of the multistate Bennett acceptance ratio (MBAR) method."
    setupKeywords["requires"]          = ["numpy"]
    setupKeywords["long_description"]  = """
    Pymbar (https://simtk.org/home/pymbar) is a library
    that provides tools for optimally combining simulations 
    from multiple thermodynamic states using maximum likelihood 
    methods to compute free energies (normalization constants) 
    and expectation values from all of the samples simultaneously.
    """
    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()