def get_poscar_from_mp(args: Namespace) -> None: s = MPRester().get_structure_by_material_id(args.mpid) s.to(fmt="poscar", filename=args.poscar) data = MPRester().get_data(args.mpid)[0] d = {"total_magnetization": data["total_magnetization"], "band_gap": data["band_gap"], "data_source": args.mpid, "icsd_ids": data["icsd_ids"]} args.prior_info.write_text(yaml.dump(d), None)
def main(): parser = argparse.ArgumentParser() parser.add_argument("-n", "--number", dest="number", type=int, help="MP entry number w/o mp-") parser.add_argument("-p", "--poscar", dest="poscar", default="POSCAR", type=str, help="POSCAR-type file name for the unitcell.", metavar="FILE") opts = parser.parse_args() s = MPRester().get_structure_by_material_id("mp-" + str(opts.number)) s.to(filename=opts.poscar)