setup.py

"""
CodeEntropy
CodeEntropy tool with POSEIDON code integrated to form a complete and generally applicable set of tools for calculating entropy
"""
import sys
from setuptools import setup, find_packages
import versioneer

short_description = "CodeEntropy tool with POSEIDON code integrated to form a complete and generally applicable set of tools for computing entropy of macromolecular systems from the forces sampled in a MD simulation.".split("\n")[0]

# from https://github.com/pytest-dev/pytest-runner#conditional-requirement
needs_pytest = {'pytest', 'test', 'ptr'}.intersection(sys.argv)
pytest_runner = ['pytest-runner'] if needs_pytest else []

try:
    with open("README.md", "r") as handle:
        long_description = handle.read()
except:
    long_description = None


setup(
    # Self-descriptive entries which should always be present
    name='CodeEntropy',
    author='Arghya \"Argo\" Chakravorty, Jas Kalayan, DonaldChung-HK',
    author_email='arghyac@umich.edu, jas.kalayan@manchester.ac.uk, donald.chung@stfc.ac.uk',
    description=short_description,
    long_description=long_description,
    long_description_content_type="text/markdown",
    version=versioneer.get_version(),
    cmdclass=versioneer.get_cmdclass(),
    license='MIT',

    # Which Python importable modules should be included when your package is installed
    # Handled automatically by setuptools. Use 'exclude' to prevent some specific
    # subpackage(s) from being added, if needed
    packages=find_packages(),

    # Optional include package data to ship with your package
    # Customize MANIFEST.in if the general case does not suit your needs
    # Comment out this line to prevent the files from being packaged with your software
    include_package_data=True,

    # Allows `setup.py test` to work correctly with pytest
    setup_requires=[] + pytest_runner,

    # Additional entries you may want simply uncomment the lines you want and fill in the data
    # url='http://www.my_package.com',  # Website
    # install_requires=[],              # Required packages, pulls from pip if needed; do not use for Conda deployment
    # platforms=['Linux',
    #            'Mac OS-X',
    #            'Unix',
    #            'Windows'],            # Valid platforms your code works on, adjust to your flavor
    # python_requires=">=3.5",          # Python version restrictions

    # Manual control if final package is compressible or not, set False to prevent the .egg from being made
    # zip_safe=False,
    ## REQUIREMENTS ##
	classifiers = ['Programming Language :: Python :: 3',
	               'Intended Audience :: Science/Research'],

	# can be run as a zip
	zip_safe = False,

    install_requires=[
        'numpy==1.22.4', #updated from 1.22.3 for the MDAnalysis update
        'bitarray==2.5.0',
        'mdanalysis==2.6.1', #updated from MDAnalysis 2.1.0 
        'pandas==2.1.0', #updated from 1.4.2 for the MDAnalysis update
        'psutil==5.9.5', #with update
        'dill==0.3.5.1',
        'pathos==0.2.9',
    ],

    scripts=['scripts/CodeEntropyPoseidon']
)