fix: fix orb test due to half_supercell flag issue

CompRhys · CompRhys · commit 8805ee03adba · 2025-10-03T19:29:32.000-04:00
diff --git a/torch_sim/models/orb.py b/torch_sim/models/orb.py
@@ -394,7 +394,7 @@ def forward(self, state: ts.SimState | StateDict) -> dict[str, torch.Tensor]:
             sim_state = sim_state.to(self._device)
 
         half_supercell = (
-            torch.min(sim_state.volume) > 1000
+            sim_state.pbc and torch.min(sim_state.volume) > 1000
             if self._half_supercell is None
             else self._half_supercell
         )

Original file line number	Diff line number	Diff line change
`@@ -394,7 +394,7 @@ def forward(self, state: ts.SimState \| StateDict) -> dict[str, torch.Tensor]:`
`394`	`394`	`sim_state = sim_state.to(self._device)`
`395`	`395`
`396`	`396`	`half_supercell = (`
`397`		`- torch.min(sim_state.volume) > 1000`
	`397`	`+ sim_state.pbc and torch.min(sim_state.volume) > 1000`
`398`	`398`	`if self._half_supercell is None`
`399`	`399`	`else self._half_supercell`
`400`	`400`	`)`