setup.py

import os
import io

from setuptools import setup, find_packages


def read(fname):
    with io.open(os.path.join(os.path.dirname(__file__), fname), encoding='utf-8') as f:
        return f.read()


setup(
    name='schnetpack',
    version='0.2.1',
    author='Kristof T. Schuett, Michael Gastegger, Pan Kessel, Kim Nicoli',
    email='kristof.schuett@tu-berlin.de',
    url='https://github.com/atomistic-machine-learning/schnetpack',
    packages=find_packages('src'),
    scripts=['src/scripts/schnetpack_qm9.py', 'src/scripts/schnetpack_md17.py',
             'src/scripts/schnetpack_matproj.py', 'src/scripts/schnetpack_molecular_dynamics.py',
             'src/scripts/schnetpack_ani1.py'],
    package_dir={'': 'src'},
    python_requires='>=3.5',
    install_requires=[
        "torch>=0.4.1",
        "numpy",
        "ase>=3.16",
        "tensorboardX",
        "h5py"
    ],
    license='MIT',
    description='SchNetPack - Deep Neural Networks for Atomistic Systems',
    long_description=read('README.md')
)