r""" vasp.main ========= Main script of PLOVasp. Runs routines in proper order to generate and store PLOs. Usage: python main.py [] """ import sys import vaspio from inpconf import ConfigParameters from elstruct import ElectronicStructure from plotools import generate_plo, output_as_text 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 = './' # Prepare input-file parameters pars = ConfigParameters(filename, verbosity=0) pars.parse_input() # Read VASP data vasp_data = vaspio.VaspData(vasp_dir) el_struct = ElectronicStructure(vasp_data) el_struct.debug_density_matrix() # Generate and store PLOs pshells, pgroups = generate_plo(pars, el_struct) output_as_text(pars, el_struct, pshells, pgroups)