diff --git a/setup.py b/setup.py new file mode 100644 index 0000000000000000000000000000000000000000..7543a3f53f4fc631f46ea60f40abde148a99c3dc --- /dev/null +++ b/setup.py @@ -0,0 +1,49 @@ +from setuptools import setup, find_packages + +CLASSIFIERS = [ + # How mature is this project? Common values are + # 3 - Alpha + # 4 - Beta + # 5 - Production/Stable + 'Development Status :: 5 - Production/Stable', + + # Indicate who your project is intended for + 'Intended Audience :: Science/Research', + 'Topic :: Scientific/Engineering :: Chemistry', + + # Pick your license as you wish (should match "license" above) + 'License :: OSI Approved :: GNU General Public License v3 (GPLv3)', + + # Specify the Python versions you support here. In particular, ensure + # that you indicate whether you support Python 2, Python 3 or both. + 'Programming Language :: Python :: 3.3', + 'Programming Language :: Python :: 3.4', + 'Programming Language :: Python :: 3.5', + 'Programming Language :: Python :: 3.6' +] + +setup( + name='PyCGTOOL', + version='1.0.0.post3', + url='https://github.com/jag1g13/pycgtool', + license='GPLv3', + author='James Graham', + author_email='J.A.Graham@soton.ac.uk', + description='Automated generation of parameters for coarse-grained molecular dynamics simulation', + entry_points={'console_scripts': ['pycgtool.py=pycgtool.__main__:main']}, + packages=find_packages(exclude=['test']), + classifiers=CLASSIFIERS, + keywords='molecular dynamics', + + test_suite='test', + + install_requires=['numpy', 'simpletraj'], + extras_require={ + 'mdtraj': ['cython', 'scipy', 'mdtraj'], + 'numba': ['cython', 'numba'], + 'test': ['pytest', 'coverage'], + 'full': ['scipy', 'mdtraj', 'cython', 'numba', 'pytest', 'coverage'] + } + + # data_files=[('pycgtool_data', [])] +)