import sys
from pymatgen.core import Structure
from pymatgen.symmetry.bandstructure import HighSymmKpath

infile = 'ZnO.cif'
path_type = "hinuma"  # hinuma: Hinuma–Pizzi–Kumagai–Oba–Tanaka (2017)
                      # sc: Setyawan–Curtarolo (2010)

if len(sys.argv) > 1:
    infile = sys.argv[1]
if len(sys.argv) > 2:
    path_type = sys.argv[2]


structure = Structure.from_file(infile)
prim = structure.get_primitive_structure()

# 高対称点と経路を生成
kpath = HighSymmKpath(prim, path_type = path_type)
if kpath is None or kpath.kpath is None:
    print(f"\nError: Could not get k path for [{infile}] with the path_type={path_type}\n")
    exit()

# 経路の定義を見やすく表示
print("\n=== k-path 経路 ===")
for segment in kpath.kpath["path"]:
    print(" → ".join(segment))

# 高対称点座標を見やすく表示
print("\n=== 高対称点座標 ===")
for point, coord in kpath.kpath["kpoints"].items():
    print(f"{point:3s} : {coord}")