#!/usr/bin/env python

import os

from setuptools import find_packages, setup

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

# To update the package version number, edit QMCTorch/__version__.py
version = {}
with open(os.path.join(here, "qmctorch", "__version__.py")) as f:
    exec(f.read(), version)

with open("README.md") as readme_file:
    readme = readme_file.read()

setup(
    name="qmctorch",
    version=version["__version__"],
    description="Pytorch Implementation of Quantum Monte Carlo",
    long_description=readme + "\n\n",
    long_description_content_type="text/markdown",
    author=["Nicolas Renaud", "Felipe Zapata"],
    author_email="n.renaud@esciencecenter.nl",
    url="https://github.com/NLESC-JCER/QMCTorch",
    packages=find_packages(),
    package_dir={"qmctorch": "qmctorch"},
    include_package_data=True,
    license="Apache Software License 2.0",
    zip_safe=False,
    keywords="qmctorch",
    scripts=["bin/qmctorch"],
    classifiers=[
        "Development Status :: 4 - Beta",
        "Intended Audience :: Science/Research",
        "License :: OSI Approved :: Apache Software License",
        "Natural Language :: English",
        "Programming Language :: Python :: 3.9",
        "Topic :: Scientific/Engineering :: Chemistry",
    ],
    test_suite="tests",
    install_requires=[
        "matplotlib",
        "numpy",
        "argparse",
        "scipy",
        "tqdm",
        "torch",
        "h5py",
        "pints",
        'pyscf; platform_system != "Windows"',
        "mendeleev",
        "twiggy",
        "plams",
        "ase",
    ],
    extras_require={
        "doc": [
            "recommonmark",
            "sphinx",
            "sphinx_rtd_theme",
            "nbsphinx",
            "nbconvert",
            "jupyter",
        ],
        "test": ["pytest", "pytest-runner", "coverage", "coveralls", "pycodestyle"],
    },
)
