https://github.com/AdaptivePELE/AdaptivePELE
Tip revision: 2d52147633901fe5cd9a599add959746c51ce6a4 authored by jgilaber on 24 April 2019, 17:01:44 UTC
Refactor check to add TERs and add case for gaps
Refactor check to add TERs and add case for gaps
Tip revision: 2d52147
setup.py
import numpy
from setuptools import setup, find_packages
# To use a consistent encoding
from codecs import open
from os import path
from distutils.extension import Extension
try:
from Cython.Build import cythonize
from Cython.Distutils import build_ext
except ImportError:
use_cython = False
else:
use_cython = True
from distutils.command.sdist import sdist as _sdist
import AdaptivePELE as a
# Run the following line to compile atomset package
# python setup.py build_ext --inplace
class sdist(_sdist):
def run(self):
# Make sure the compiled Cython files in the distribution are
# up-to-date
from Cython.Build import cythonize
cythonize(['cython/mycythonmodule.pyx'])
_sdist.run(self)
cmdclass['sdist'] = sdist
here = path.abspath(path.dirname(__file__))
ext_modules = []
cmdclass = {}
# Get the long description from the README file
with open(path.join(here, 'README.rst'), encoding='utf-8') as f:
long_description = f.read()
if use_cython:
ext_modules += [
Extension("AdaptivePELE.atomset.atomset", ["AdaptivePELE/atomset/atomset.pyx"], include_dirs=["AdaptivePELE", "AdaptivePELE/atomset"]),
Extension("AdaptivePELE.atomset.SymmetryContactMapEvaluator", ["AdaptivePELE/atomset/SymmetryContactMapEvaluator.pyx"], include_dirs=["AdaptivePELE", "AdaptivePELE/atomset"]),
Extension("AdaptivePELE.atomset.RMSDCalculator", ["AdaptivePELE/atomset/RMSDCalculator.pyx"], include_dirs=["AdaptivePELE", "AdaptivePELE/atomset"]),
Extension("AdaptivePELE.freeEnergies.utils", ["AdaptivePELE/freeEnergies/utils.pyx"], include_dirs=["AdaptivePELE", "AdaptivePELE/freeEnergies"])
]
cmdclass.update({'build_ext': build_ext})
else:
ext_modules += [
Extension("AdaptivePELE.atomset.atomset", ["AdaptivePELE/atomset/atomset.c"], include_dirs=["AdaptivePELE", "AdaptivePELE/atomset"]),
Extension("AdaptivePELE.atomset.SymmetryContactMapEvaluator", ["AdaptivePELE/atomset/SymmetryContactMapEvaluator.c"], include_dirs=["AdaptivePELE", "AdaptivePELE/atomset"]),
Extension("AdaptivePELE.atomset.RMSDCalculator", ["AdaptivePELE/atomset/RMSDCalculator.c"], include_dirs=["AdaptivePELE", "AdaptivePELE/atomset"]),
Extension("AdaptivePELE.freeEnergies.utils", ["AdaptivePELE/freeEnergies/utils.c"], include_dirs=["AdaptivePELE", "AdaptivePELE/freeEnergies"])
]
setup(
name="AdaptivePELE",
version="%s" % a.__version__,
description='Enhanced sampling of molecular simulations',
long_description=long_description,
url="https://github.com/AdaptivePELE/AdaptivePELE",
author='Daniel Lecina, Joan Francesc Gilabert',
author_email='danilecina@gmail.com, cescgina@gmail.com',
license='',
packages=find_packages(exclude=['docs', 'tests']),
package_data={"AdaptivePELE/atomset": ['*.pxd']},
install_requires=['numpy', 'mdtraj', 'scipy'],
cmdclass=cmdclass,
ext_modules=ext_modules, # accepts a glob pattern
include_dirs=[numpy.get_include()],
classifiers=(
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 2.7",
"License :: OSI Approved :: MIT License",
"Operating System :: POSIX :: Linux",
"Intended Audience :: Science/Research"
),
project_urls={
'Documentation': 'https://adaptivepele.github.io/AdaptivePELE//',
'Source': 'https://github.com/AdaptivePELE/AdaptivePELE',
'Tracker': 'https://github.com/AdaptivePELE/AdaptivePELE/issues',
},
)