revert BondEncoder neighbor calc

CederGroupHub · Dec 11, 2023 · ef23049 · ef23049
1 parent 2fb533d
commit ef23049
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/chgnet/model/encoders.py b/chgnet/model/encoders.py
@@ -94,7 +94,7 @@ def forward(
             bond_vectors (Tensor): normalized bond vectors, for tracking the bond
                 directions [n_bond, 3]
         """
-        neighbor += image @ lattice
+        neighbor = neighbor + image @ lattice
         bond_vectors = center - neighbor
         bond_lengths = torch.norm(bond_vectors, dim=1)
         # Normalize the bond vectors