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)
