Python Poscar.output_as_cif Examples

Example #1

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

Example #2

File: poscar_to_cif.py Project: wenlibin02/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")
    parser.add_argument(
        '-s',
        '--symprec',
        type=float,
        help="Symmetry precision for a symmetrised .cif output")
    args = parser.parse_args()
    return (args)


if __name__ == "__main__":
    args = parse_command_line_arguments()
    # initialise
    poscar = Poscar()
    # read POSCAR file
    poscar.read_from(args.poscar)
    poscar.output_as_cif(args.symprec)