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fix:orb squeeze provides incorrect shape for energy tensor #257

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Merged
merged 2 commits into from
Sep 30, 2025
Merged

fix:orb squeeze provides incorrect shape for energy tensor #257

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4157a20
fix:orb squeeze incorrect energy shape
thomasloux Sep 18, 2025
98caa4f
Merge remote-tracking branch 'origin/main' into fix/orb-squeeze
CompRhys Sep 24, 2025
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2 changes: 1 addition & 1 deletion torch_sim/models/orb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -416,7 +416,7 @@ def forward(self, state: ts.SimState | StateDict) -> dict[str, torch.Tensor]:
if not model_has_direct_heads and prop == "stress":
continue
_property = "energy" if prop == "free_energy" else prop
results[prop] = predictions[_property].squeeze()
results[prop] = predictions[_property]

if self.conservative:
results["forces"] = results[self.model.grad_forces_name]
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