diff --git a/mess/primitive.py b/mess/primitive.py index 1338091..86a7d39 100644 --- a/mess/primitive.py +++ b/mess/primitive.py @@ -16,6 +16,7 @@ class Primitive(eqx.Module): alpha: float = eqx.field(converter=asfparray, default=1.0) lmn: Int3 = eqx.field(converter=asintarray, default=(0, 0, 0)) norm: Optional[float] = None + atom_index: Optional[int] = None def __post_init__(self): if self.norm is None: