Migrating from spglib
The dedicated adapter returns the dictionary shape spglib users already pass to their analysis code, so switching analysis tools needs one import change.
| Task | spglib | xtalforge |
|---|---|---|
| Dataset | spglib.get_symmetry_dataset(cell) | xtalforge.get_symmetry_dataset(structure) |
| Space-group number | dataset["number"] | dataset["number"] |
| International symbol | dataset["international"] | dataset["international"] |
| Hall symbol | dataset["hall"] | dataset["hall"] |
| Rotations | dataset["rotations"] | dataset["rotations"] |
| Translations | dataset["translations"] | dataset["translations"] |
| Wyckoff letters | dataset["wyckoffs"] | dataset["wyckoffs"] |
| Equivalent atoms | dataset["equivalent_atoms"] | dataset["equivalent_atoms"] |
| Standardized cell | dataset["std_lattice"] | dataset["std_lattice"] |
| Primitive cell | dataset["primitive_lattice"] | dataset["primitive_lattice"] |
python
import xtalforge
structure = xtalforge.Structure(open("POSCAR").read(), "poscar")
dataset = xtalforge.get_symmetry_dataset(structure, symprec=1e-5)
print(dataset["number"], dataset["international"])The adapter uses the native detector; the returned arrays are plain Python lists, so existing spglib consumers can keep their code unchanged.