setup.py

from setuptools import setup, find_packages

setup(
    name='pysoftk',
    version='1.0.0',
    author='A. Santana-Bonilla, R. Lopez-Castro, R. Ziolek, C. Lorenz',
    author_email='k2031560@kcl.ac.uk',
    packages= find_packages(exclude=["test", "test.*", "test2", "test.*"]),
    #scripts=['bin/stowe-towels.py','bin/wash-towels.py'],
    #url='http://pypi.python.org/pypi/TowelStuff/',
    #license='MIT',
    description='PySoftK: Python Soft-Matter Kings College London',
    #long_description=open('README.txt').read(),
    install_requires=[ 
       'pytest >= 2.7.2', 
       'Cython', 
       'networkx >= 2.7; python_version>="3.8"', 
       'networkx < 2.7; python_version<"3.8"', 
       'rdkit', 
       'wheel', 
       'tqdm >= 4.64.0', 
       'pathos >= 0.2.8',
       'pyscf < 2.5.0',
       'pyscf-semiempirical @ git+https://github.com/pyscf/semiempirical', 
       'pyberny', 
       'openbabel-wheel',
       'numba', 
       'umap-learn', 
       'hdbscan', 
       'pandas', 
       'pyarrow', 
       'MDAnalysis', 
   ], 
)