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#!/usr/bin/env python
"""cclib: parsers and algorithms for computational chemistry
cclib is a Python library that provides parsers for computational
chemistry log files. It also provides a platform to implement
algorithms in a package-independent manner.
"""
doclines = __doc__.split("\n")
# Chosen from http://www.python.org/pypi?:action=list_classifiers
classifiers = """\
Development Status :: 5 - Production/Stable
Environment :: Console
Intended Audience :: Science/Research
Intended Audience :: Developers
License :: OSI Approved :: GNU Library or Lesser General Public License (LGPL)
Natural Language :: English
Operating System :: OS Independent
Programming Language :: Python
Topic :: Scientific/Engineering :: Chemistry
Topic :: Software Development :: Libraries :: Python Modules
"""
programs = ['ADF', 'GAMESS', 'GAMESS-UK', 'Gaussian', 'Jaguar', 'Molpro', 'ORCA']
def setup_cclib():
import os
import sys
# Import from setuptools only if requested.
if 'egg' in sys.argv:
sys.argv.pop(sys.argv.index('egg'))
from setuptools import setup
from distutils.core import setup
# Setup the list of packages.
cclib_packages = ['cclib.test']
# Setup the list of data files.
cclib_prefix = 'lib/python%i.%i/dist-packages/cclib' %(sys.version_info[0], sys.version_info[1])
test_prefix = cclib_prefix + '/test'
data_prefix = cclib_prefix + '/data'
cclib_datafiles = [ (test_prefix, ['test/testdata']),
(data_prefix, ['data/regressionfiles.txt', 'data/wget.sh'])]
for program in programs:
data_dirs = os.listdir('data/%s' %program)
for data_dir in data_dirs:
if data_dir[:5] == 'basic':
dest = '%s/%s/%s' %(data_prefix, program, data_dir)
path = 'data/%s/%s' %(program, data_dir)
newfiles = ['%s/%s' %(path,fname) for fname in os.listdir(path) if fname[0] != '.']
cclib_datafiles.append((dest, newfiles))
setup(
name = "cclib-data",
version = "1.0.1",
url = "http://cclib.sf.net",
author = "cclib development team",
author_email = "cclib-users@lists.sourceforge.net",
maintainer = "cclib development team",
maintainer_email = "cclib development team",
license = "LGPL",
description = doclines[0],
long_description = "\n".join(doclines[2:]),
classifiers = filter(None, classifiers.split("\n")),
platforms = ["Any."],
package_dir = {'cclib.test':'test'},
packages = cclib_packages,
data_files = cclib_datafiles )
if __name__ == '__main__':
setup_cclib()
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