setup.py

"""
kgrid: reciprocal-space sampling for ab-initio materials chemistry
"""

from os.path import abspath, dirname
from setuptools import setup, find_packages

project_dir = abspath(dirname(__file__))

setup(
    name='kgrid',
    version='1.2.0',
    description='Reciprocal space sampling for atomistic crystal structures',
    long_description="""
Generate reciprocal-space grids with scalar cutoff parameters and standard
crystal structure files. kgrid helps with k-point convergence problems when
using ab initio codes that lack a single-parameter option, and help you
understand and plan calculations with codes that do.
""",
    long_description_content_type='text/markdown',
    url='https://github.com/WMD-group/kgrid',
    author='Adam J. Jackson',
    author_email='a.j.jackson@physics.org',
    license='GPL v3',
    classifiers=[
        'Development Status :: 3 - Alpha',
        'Intended Audience :: Science/Research',
        'License :: OSI Approved :: GNU General Public License v3 (GPLv3)',
        'Natural Language :: English',
        'Programming Language :: Python :: 3.6',
        'Topic :: Scientific/Engineering :: Chemistry',
        'Topic :: Scientific/Engineering :: Physics'
        ],
    keywords='chemistry physics k-point sampling reciprocal',
    packages=find_packages(exclude=['test']),
    python_requires='>=3.6, <4',
    install_requires=['ase>=3.18'],
    entry_points={
        'console_scripts': [
            'kgrid = kgrid.cli:main',
            'kgrid-series = kgrid.series:main'
            ]
        }
    )