setup.py

from setuptools import setup, find_packages
from pathlib import Path


# Versioning
def _get_version() -> str:
    """Read PyCEC/VERSION.txt and return its contents."""
    path = Path("PyCEC").resolve()
    version_file = path / "VERSION.txt"
    return version_file.read_text().strip()


version = _get_version()

requirements = [
    'numpy',
    'MDAnalysis',
    'tqdm',
    'matplotlib'
    ]

# TODO: Add long description linked to README.md


setup(
    name='PyCEC',
    version=version,
    author='Ronald Cvek',
    author_email='ronaldcvek@gmail.com',
    description=(
        'Python implementation of the Center of '
        'Excess Charge (CEC) collective variable.'
        ),
    url='https://github.com/roncv/PyCEC',
    packages=find_packages(),
    install_requires=requirements,
    classifiers=[
        'Development Status :: 3 - Alpha',
        'Intended Audience :: Science/Research',
        'License :: OSI Approved :: MIT License',
        'Programming Language :: Python :: 3',
        'Topic :: Scientific/Engineering :: Chemistry',
    ],
    python_requires='>=3.6',
    package_data={  # Optional: include data files
        'your_package_name': ['data/*']
    },
    entry_points={  # Optional: define command-line scripts
        'console_scripts': [
            'pycec=PyCEC.scripts.pycec:func_name',
        ],
    },
)