setup.py

from setuptools import setup, find_packages

# Get version number
def getVersionNumber():
    with open("valdo/VERSION", "r") as vfile:
        version = vfile.read().strip()
    return version

__version__ = getVersionNumber()

setup(name="rs-valdo",
    version=__version__,
    author="Phyllis Zhang, Minhuan Li",
    license="MIT",
    description="Vae assisited ligand discovery for crystallographic fragment screening", 
    url="https://github.com/Hekstra-Lab/drug-screening",
    author_email='phylliszhang@college.harvard.edu, minhuanli@g.harvard.edu',
    packages=find_packages(),
    include_package_data=True,
    python_requires=">=3.10",
    install_requires=[
        "torch>=1.13.0",
        "gemmi<=0.6.7",
        "reciprocalspaceship>=0.9.18",
        "tqdm",
        "scikit-learn"
    ],
    entry_points={
        "console_scripts": [
            "valdo.refine=valdo.commandline.refine:main",
            "valdo.occupancy=valdo.commandline.occupancy:main"
        ]
    }
)