setup.py

#!/usr/bin/env python
#
import sys
from distutils.core import setup

# use the source code to get version information
from spectre.strings import version_str

__doc__="""SPECTRE: Computes spectra of molecules in solution

SPECTRE uses the polarizable embedding library in DALTON to compute
spectra for molecules in the condensed phase.
"""



def setup_spectre():
    doclines = __doc__.split("\n")

    setup(name="spectre",
        version=version_str,
        url = "https://github.com/steinmanngroup/spectre",
        author = "Casper Steinmann",
        author_email = "css@bio.aau.dk",
        maintainer = "Casper Steinmann",
        maintainer_email = "css@bio.aau.dk",
        license = "MIT",
        description = doclines[0],
        long_description = "\n".join(doclines[2:]),      
        #classifiers = filter(None, classifiers.split("\n")),
        platforms = ["Any."],
        package_dir={'spectre': 'spectre'},
        packages=['spectre', 'spectre.molecool', 'spectre.ml'],
        scripts=['bin/spectre'],
        data_files=[
            ('', ['README.md','LICENSE']),
            ('share', [
                'share/dalton_loprop.bash',
                'share/dalton_pde_monomer.bash', 'share/dalton_pde_dimer.bash',
                'share/dalton_excited.bash'
            ]),
            ('share/ml', [
                'share/ml/WAT.npz',
                'share/ml/ACE.npz'
            ])
        ]
  )

if __name__ == '__main__':
  setup_spectre()