bjmorgan/vasppy

#! /usr/bin/env python3

from vasppy.poscar import Poscar
import argparse


def parse_command_line_arguments():
    # command line arguments
    parser = argparse.ArgumentParser(
        description="Converts a VASP POSCAR file to the .xtl file format"
    )
    parser.add_argument("poscar", help="filename of the VASP POSCAR to be processed")
    args = parser.parse_args()
    return args


def main():
    args = parse_command_line_arguments()
    # initialise
    poscar = Poscar()
    # read POSCAR file
    poscar.read_from(args.poscar)
    poscar.output_as_xtl()


if __name__ == "__main__":
    main()