From 48379e7cc71b1bd07f85df9964caa8ecf61076b9 Mon Sep 17 00:00:00 2001 From: Hatem Helal Date: Tue, 1 Oct 2024 13:16:00 -0600 Subject: [PATCH] adding optional atom_index to primitives --- mess/primitive.py | 1 + 1 file changed, 1 insertion(+) 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: