setup.py

from setuptools import setup, find_packages

setup(
   name='edbo',
   packages=find_packages(), 
   version='0.2.0',
   author='Jose A. Garrido Torres & Abigail Gutmann Doyle',
   author_email='josegarridotorres@me.com',
   url='https://github.com/doyle-lab-ucla/edboplus',
   keywords=['Bayesian Optimization', 'Chemical Reaction Optimization'],
   license='MIT',
   description='Bayesian reaction optimization as a tool for chemical synthesis.',
   install_requires=[
        'botorch==0.5.0',
        'gpytorch==1.5.1',
        'idaes-pse==1.5.1',
        'ipykernel==6.5.1',
        'ipython==7.29.0',
        'ipywidgets==7.6.5',
        'Jinja2==3.0.3',
        'joypy==0.2.6',
        'lxml==4.6.4',
        'mordred==1.2.0',
        'numpy==1.21.5',
        'ordered-set==4.0.2',
        'pandas==1.3.4',
        'pareto==1.1.1.post3',
        'pymoo==0.5.0',
        'scikit-learn==1.0.1',
        'scipy==1.7.2',
        'seaborn',
        'matplotlib',
        'sympy==1.9',
        'torch==1.10.0',
        'tqdm',
    ],
   classifiers=[
    'Development Status :: 3 - Alpha',
    'Intended Audience :: Science/Research', 
    'Topic :: Scientific/Engineering :: Chemistry',
    'License :: OSI Approved :: MIT License', 
    'Programming Language :: Python :: 3.8',
  ],
)