diff --git a/src/pymatgen/io/cif.py b/src/pymatgen/io/cif.py index 6b0a2453a71..1929862b566 100644 --- a/src/pymatgen/io/cif.py +++ b/src/pymatgen/io/cif.py @@ -19,8 +19,19 @@ from monty.dev import deprecated from monty.io import zopen from monty.serialization import loadfn - -from pymatgen.core import Composition, DummySpecies, Element, Lattice, PeriodicSite, Species, Structure, get_el_sp +from spglib import __version__ as __spglib_version__ + +from pymatgen.core import ( + Composition, + DummySpecies, + Element, + Lattice, + PeriodicSite, + Species, + Structure, + __version__, + get_el_sp, +) from pymatgen.core.operations import MagSymmOp, SymmOp from pymatgen.electronic_structure.core import Magmom from pymatgen.symmetry.analyzer import SpacegroupAnalyzer, SpacegroupOperations @@ -254,7 +265,7 @@ def __init__( """ self.data = data self.orig_string = orig_string - self.comment: str = comment or "# generated using pymatgen" + self.comment: str = comment or f"# generated using pymatgen {__version__} (spglib {__spglib_version__})" def __str__(self) -> str: out = "\n".join(map(str, self.data.values()))