import sys import vaspio from inpconf import ConfigParameters if __name__ == '__main__': narg = len(sys.argv) if narg < 2: raise SystemExit(" Usage: python main.py []") else: filename = sys.argv[1] if narg > 2: vasp_dir = sys.argv[2] if vasp_dir[-1] != '/': vasp_dir += '/' else: vasp_dir = './' pars = ConfigParameters(filename) vasp_data = vaspio.VaspData(vasp_dir)