setup.py

"""
vasppy: Python utilities for working with VASP inputs and outputs.
"""

from setuptools import setup, find_packages
from vasppy.version import __version__ as VERSION

readme = 'README.md'
long_description = open(readme).read()

scripts = ['check_species',
           'checkforce',
           'convergence_testing',
           'murnfit', 
           'vasp_summary', 
           'poscar_to_cif', 
           'potcar_spec',
           'effective_mass',
           'fat_bands',
           'pimaim_to_poscar',
           'pimaim_to_xtl',
           'poscar_to_pimaim',
           'poscar_to_xtl',
           'proc_poscar',
           'rotate_poscar',
           'spacegroup',
           'vasp_grid',
           'xdatcar_to_disp',
           'xdatcar_to_poscart',
           'xdatcar_to_rdf',
           'r2r2_expansion']

setup(
    name='vasppy',
    version=VERSION,
    description='Python utilities for working with VASP inputs and outputs',
    long_description=long_description,
    long_description_content_type="text/markdown",
    author='Benjamin J. Morgan',
    author_email='bjm42@bath.ac.uk',
    url='https://github.com/bjmorgan/vasppy', 
    download_url='https://github.com/bjmorgan/vasppy/archive/{}.tar.gz'.format(VERSION),
    keywords=['vasp'], # keywords
    packages=find_packages(exclude=['docs', 'tests*']),
    package_data={'vasppy': ['data/*.yaml']},
    entry_points={'console_scripts':[
                      '{} = vasppy.scripts.{}:main'.format(s, s) for s in scripts]},
    license='MIT',
    install_requires=['monty',
                      'numpy>=1.20,<2.0',
                      'pandas',
                      'pymatgen>=2023.6.28',
                      'PyYAML', 
                      'fortranformat',
                      'scipy>=1.4.1', 
                      'tqdm',
                      'lxml'],
    python_requires='>=3.9'
    )