bjmorgan/vasppy

#! /usr/bin/env python3

from vasppy.summary import potcar_spec
import argparse


def parse_command_line_arguments():
    parser = argparse.ArgumentParser(
        description="Generate POTCAR specification based on hashing individual pseudopotential strings"
    )
    parser.add_argument(
        "potcar",
        help="filename of the VASP POTCAR to be processed",
        nargs="?",
        default="POTCAR",
    )
    parser.add_argument(
        "--hash",
        help="return the md5 hashes of the individual pseudopotential strings",
        action="store_true",
    )
    args = parser.parse_args()
    return args


def main():
    args = parse_command_line_arguments()
    if args.hash:
        hashes = {}
        for p, md5hash in potcar_spec(args.potcar, return_hashes=True).items():
            hashes[p] = md5hash
    for p, ps in potcar_spec(args.potcar).items():
        if args.hash:
            print(p, ps, hashes[p])
        else:
            print(p, ps)


if __name__ == "__main__":
    main()