vasp2traj.py

#!/usr/bin/env python3
#
# Script to convert VASP output or XDATCAR to ASE-extxyz trajectory
# by Patrick Melix
# 2018/03/13
#
# You can import the module and then call .main() or use it as a script
from ase import io
import os

def main(outFile, inFiles, wrap):
    #if output exists mv to .bak
    if os.path.isfile(outFile):
        print('ATTENTION: {:} exists, moving to *.bak'.format(outFile))
        os.rename(outFile, outFile+'.bak')

    for inFile in inFiles:
        if not os.path.isfile(inFile):
            raise ValueError('File {:} does not exist'.format(str(inFile)))


        if "xdatcar" in inFile.lower():
            mol = io.read(inFile, format='vasp-xdatcar', index=slice(0,None))
        else:
            mol = io.read(inFile, format='vasp-out', index=slice(0,None))

        for frame in mol:
            if wrap:
                frame.wrap(center=(0.0,0.0,0.0))
            frame.write(outFile,append=True)
    return



if __name__ == "__main__":
    import argparse
    parser = argparse.ArgumentParser(description='Convert VASP output to ASE-extxyz trajectory')
    parser.add_argument('-w', help='Wrap structure with origin as center', action='store_const', default=False, const=True)
    parser.add_argument('output', type=str, help='output file')
    parser.add_argument('input', type=str, help='input xyz file(s)', nargs='*')
    args = parser.parse_args()
    main(args.output, args.input, args.w)