setup.py

"""
Various Python tools for OpenMM.
"""
from __future__ import print_function
import os
import sys
from distutils.core import setup, Extension
from setuptools import setup, Extension, find_packages
import numpy
import glob
import os
from os.path import relpath, join
import subprocess
DOCLINES = __doc__.split("\n")

########################
VERSION = "0.7.1"
ISRELEASED = False
__version__ = VERSION
########################
CLASSIFIERS = """\
Development Status :: 3 - Alpha
Intended Audience :: Science/Research
Intended Audience :: Developers
License :: OSI Approved :: Lesser GNU Public License (LGPL)
Programming Language :: Python
Programming Language :: Python :: 3
Topic :: Scientific/Engineering :: Bio-Informatics
Topic :: Scientific/Engineering :: Chemistry
Operating System :: Microsoft :: Windows
Operating System :: POSIX
Operating System :: Unix
Operating System :: MacOS
"""

################################################################################
# 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):
    cnt = """
# This file is automatically generated by setup.py
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:
        contents = cnt % {'version': VERSION,
                       'full_version': FULLVERSION,
                       'git_revision': GIT_REVISION,
                       'isrelease': str(ISRELEASED)}
        a.write(contents)
        print("Writing version.py to %s :" % os.path.abspath(filename))
        print('------------version.py-----------------')
        print(contents)
        print('---------------------------------------')
    finally:
        a.close()

################################################################################
# USEFUL SUBROUTINES
################################################################################

def find_package_data(data_root, package_root):
    files = []
    for root, dirnames, filenames in os.walk(data_root):
        for fn in filenames:
            files.append(relpath(join(root, fn), package_root))
    return files


def check_dependencies():
    from distutils.version import StrictVersion
    found_openmm = True
    found_openmm_61_or_later = True
    found_numpy = True

    try:
        from simtk import openmm
        openmm_version = StrictVersion(openmm.Platform.getOpenMMVersion())
        if openmm_version < StrictVersion('6.1.0'):
            found_openmm_61_or_later = False
    except ImportError as err:
        found_openmm = False

    try:
        import numpy
    except:
        found_numpy = False

    msg = None
    bar = ('-' * 70) + "\n" + ('-' * 70)
    if found_openmm:
        if not found_openmm_61_or_later:
            msg = [bar, '[Unmet Dependency] openmmtools requires OpenMM version 6.1 or later. You have version %s.' % openmm_version, bar]
    else:
        msg = [bar, '[Unmet Dependency] openmmtools requires the OpenMM python package. Refer to <http://openmm.org> for details and installation instructions.', bar]

    if not found_numpy:
        msg = [bar, '[Unmet Dependency] openmmtools requires the numpy python package. Refer to <http://www.scipy.org/scipylib/download.html> for numpy installation instructions.', bar]

    if msg is not None:
        import textwrap
        print()
        print(os.linesep.join([line for e in msg for line in textwrap.wrap(e)]), file=sys.stderr)
        #print('\n'.join(list(textwrap.wrap(e) for e in msg)))

################################################################################
# SETUP
################################################################################

extensions = []

write_version_py('openmmtools/version.py')

setup(
    name='openmmtools',
    author='John Chodera',
    author_email='john.chodera@choderalab.org',
    description=DOCLINES[0],
    long_description="\n".join(DOCLINES[2:]),
    version=__version__,
    license='LGPL',
    url='https://github.com/choderalab/openmmtools',
    platforms=['Linux', 'Mac OS-X', 'Unix', 'Windows'],
    classifiers=CLASSIFIERS.splitlines(),
    packages=['openmmtools', 'openmmtools.tests', 'openmmtools.scripts'],
    package_dir={'openmmtools': 'openmmtools'},
    package_data={'openmmtools': find_package_data('openmmtools/data', 'openmmtools')},
    install_requires=['numpy', 'scipy', 'nose'],
    zip_safe=False,
    scripts=[],
    ext_modules=extensions,
    entry_points={'console_scripts': ['test-openmm-platforms = openmmtools.scripts.test_openmm_platforms:main']},
    )
check_dependencies()