setup.py

#!/usr/bin/env python
# -*- coding: utf-8 -*-

import importlib
import sys
import os

from typing import Dict

from setuptools import setup

here = os.path.abspath(os.path.dirname(__file__))

# To update the package version number, edit data-CAT/__version__.py
version: Dict[str, str] = {}
version_path = os.path.join(here, 'dataCAT', '__version__.py')
with open(version_path, encoding='utf-8') as f:
    exec(f.read(), version)

with open('README.rst', encoding='utf-8') as readme_file:
    readme = readme_file.read()

build_require = [
    'twine',
    'wheel'
]

tests_require = [
    'pytest>=5.4.0',
    'pytest-cov',
    'nlesc-CAT>=0.10.1',
]
tests_require += build_require

# Check if rdkit is manually installed (as it is not available via pypi)
try:
    importlib.import_module("rdkit")
except ModuleNotFoundError:
    print(
        "`Nano-CAT` requires the `rdkit` package: https://anaconda.org/conda-forge/rdkit",
        file=sys.stderr,
    )

setup(
    name='Data-CAT',
    version=version['__version__'],
    description='A databasing framework for the Compound Attachment Tools package (CAT).',
    long_description=f'{readme}\n\n',
    author=['B. F. van Beek'],
    author_email='b.f.van.beek@vu.nl',
    url='https://github.com/nlesc-nano/data-CAT',
    packages=[
        'dataCAT',
        'dataCAT.data'
    ],
    package_dir={'dataCAT': 'dataCAT'},
    include_package_data=True,
    license='GNU Lesser General Public License v3 or later',
    zip_safe=False,
    keywords=[
        'database',
        'science',
        'chemistry',
        'python-3',
        'python-3-7',
        'python-3-8',
        'python-3-9',
        'python-3-10',
        'automation'
    ],
    package_data={
        'dataCAT': [
            'py.typed',
            '*.pyi',
            'data/*.pdb'
        ]
    },
    classifiers=[
        'Development Status :: 3 - Alpha',
        'Intended Audience :: Science/Research',
        'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)',
        'Natural Language :: English',
        'Operating System :: Unix',
        'Operating System :: MacOS',
        'Programming Language :: Python :: 3.7',
        'Programming Language :: Python :: 3.8',
        'Programming Language :: Python :: 3.9',
        'Programming Language :: Python :: 3.10',
        'Topic :: Database',
        'Typing :: Typed'
    ],
    test_suite='tests',
    python_requires='>=3.7',
    install_requires=[
        'h5py>=3.0.0',
        'numpy',
        'pandas',
        'pymongo',
        'Nano-Utils>=2.3.1',
        'AssertionLib>=2.2.0',
        'plams>=1.5.1',
        'nlesc-CAT>=0.10.0',
    ],
    tests_require=tests_require,
    extras_require={
        'test': tests_require,
        'build': build_require
    }
)