setup.py

from setuptools import setup, find_packages                                                                                                             
from os import path                                                                                                                                     
working_directory = path.abspath(path.dirname(__file__))                                                                                                
                                                                                                                                                        
with open(path.join(working_directory , 'README.md'), encoding = 'utf-8') as f:                                                                         
    long_description = f.read()                                                                                                                         
                                                                                                                                                        
setup(
    name='agdiff',                                                                                                     
    version='0.0.1',  
    description='PyTorch Implementation of AGDIFF from "AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction"',            
    long_description=long_description,                                                                                                              
    long_description_content_type='text/markdown',                                                                                                                                                                                                                                 
    author="Fatemeh Fathi Niazi",                                                                                                                     
    author_email='fathinia@msu.edu',
    url="https://github.com/ADicksonLab/AGDIFF", 
    license='MIT',
    packages=find_packages(where='src'),
    package_dir={"": "src"},  
    install_requires=[],
    classifiers=[
        'Development Status :: 4 - Beta',
        'Environment :: GPU :: NVIDIA CUDA',
        'Intended Audience :: Science/Research',
        'Programming Language :: Python :: 3',
        'Topic :: Scientific/Engineering :: Artificial Intelligence'
    ],
    keywords=['agdiff', 'diffusion models', 'generative models', 'conformer']
)