Python Poscar.output_as_pimaim Examples

Example #1

File: poscar_to_pimaim.py Project: zhouyansong/vasppy

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

Example #2

File: poscar_to_pimaim.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 PIMAIM `restart.dat` format' )
    parser.add_argument( 'poscar', help="filename of the VASP POSCAR to be processed" )
    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_pimaim()