setup.py

import setuptools

import versioneer

short_description = "A distributed compute and database platform for quantum chemistry."

try:
    with open("README.md", "r") as handle:
        long_description = handle.read()
except FileNotFoundError:
    long_description = short_description

if __name__ == "__main__":
    setuptools.setup(
        name="qcfractal",
        description=short_description,
        author="The QCArchive Development Team",
        author_email="qcarchive@molssi.org",
        url="https://github.com/molssi/qcfractal",
        license="BSD-3C",
        include_package_data=True,
        version=versioneer.get_version(),
        cmdclass=versioneer.get_cmdclass(),
        packages=setuptools.find_packages(),
        python_requires=">=3.7",
        install_requires=[
            # Core dependencies
            "numpy >=1.17",
            "msgpack >=0.6.1",
            "tornado",
            "requests",
            "pyyaml >=5.1",
            "pydantic >=1.4.0",
            # Security dependencies
            "bcrypt",
            "cryptography",
            # Storage dependencies
            "sqlalchemy >=1.3,<1.4",
            "alembic",
            "psycopg2 >=2.7",
            # QCPortal dependencies
            "tqdm",
            "plotly >=4.0.0",
            "pandas",
            "h5py",
            "pyarrow >=0.15.0",
            #            'double-conversion >=3.0.0',
            # QCArchive depends
            "qcengine==0.22",
            "qcelemental==0.24",
        ],
        entry_points={
            "console_scripts": [
                "qcfractal-server=qcfractal.cli.qcfractal_server:main",
                "qcfractal-manager=qcfractal.cli.qcfractal_manager:main",
            ],
            "pytest11": ["qcfractal_testing=qcfractal.testing"],
        },
        extras_require={
            "api_logging": ["geoip2"],
            "docs": [
                "sphinx==1.2.3",  # autodoc was broken in 1.3.1
                "sphinxcontrib-napoleon",
                "sphinx_rtd_theme",
                "numpydoc",
            ],
            "lint": ["black", "isort"],
            "tests": ["pytest", "pytest-cov", "requests-mock"],
        },
        tests_require=["pytest", "pytest-cov"],
        classifiers=[
            "Development Status :: 4 - Beta",
            "Intended Audience :: Science/Research",
            "Programming Language :: Python :: 3",
        ],
        zip_safe=True,
        long_description=long_description,
        long_description_content_type="text/markdown",
    )