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fix PBC on GPU bug in state_to_atoms #346

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Merged
merged 1 commit into from
Nov 22, 2025
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fix PBC on GPU bug in state_to_atoms #346

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3 changes: 2 additions & 1 deletion torch_sim/io.py
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Original file line number Diff line number Diff line change
Expand Up @@ -53,6 +53,7 @@ def state_to_atoms(state: "ts.SimState") -> list["Atoms"]:
cell = state.cell.detach().cpu().numpy() # Shape: (n_systems, 3, 3)
atomic_numbers = state.atomic_numbers.detach().cpu().numpy()
system_indices = state.system_idx.detach().cpu().numpy()
pbc = state.pbc.detach().cpu().numpy()

atoms_list = []
for sys_idx in np.unique(system_indices):
Expand All @@ -65,7 +66,7 @@ def state_to_atoms(state: "ts.SimState") -> list["Atoms"]:
symbols = [chemical_symbols[z] for z in system_numbers]

atoms = Atoms(
symbols=symbols, positions=system_positions, cell=system_cell, pbc=state.pbc
symbols=symbols, positions=system_positions, cell=system_cell, pbc=pbc
)
atoms_list.append(atoms)

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