seems potentially unnecessary.

ACEsuit · Nov 28, 2022 · 7be5c75 · 7be5c75
1 parent 5a69c24
commit 7be5c75
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/mace/calculators/lammps_mace.py b/mace/calculators/lammps_mace.py
@@ -44,7 +44,7 @@ def forward(
         virials: Optional[torch.Tensor] = torch.zeros_like(data["cell"])
         stress: Optional[torch.Tensor] = torch.zeros_like(data["cell"])
         if mask_ghost is not None and displacement is not None:
-            displacement.requires_grad_(True)  # For some reason torchscript needs that.
+            #displacement.requires_grad_(True)  # For some reason torchscript needs that.
             node_energy_ghost = node_energy * mask_ghost
             total_energy_ghost = scatter_sum(
                 src=node_energy_ghost, index=data["batch"], dim=-1, dim_size=num_graphs