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1 parent 0d1b82f commit bee05eeCopy full SHA for bee05ee
torch_sim/models/orb.py
@@ -84,9 +84,10 @@ def cell_to_cellpar(
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else:
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angle = torch.tensor(90.0, device=cell.device, dtype=cell.dtype)
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angles.append(angle)
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+ angles_tensor = torch.stack(angles)
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if radians:
- angles = [angle * torch.pi / 180 for angle in angles]
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- return torch.concat((lengths, torch.stack(angles)))
+ angles_tensor = angles_tensor * torch.pi / 180.0
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+ return torch.concat((lengths, angles_tensor))
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def state_to_atom_graphs( # noqa: PLR0915
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