implement SimState.wrap_positions using pbc_wrap_batched#345
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Praagnya wants to merge 0 commit intoTorchSim:mainfrom
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implement SimState.wrap_positions using pbc_wrap_batched#345Praagnya wants to merge 0 commit intoTorchSim:mainfrom
Praagnya wants to merge 0 commit intoTorchSim:mainfrom
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thomasloux
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Nov 19, 2025
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I would even remove the test
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Summary
Implemented
SimState.wrap_positionsproperty usingts.transforms.pbc_wrap_batchedto properly wrap atomic positions according to periodic boundary conditions.Added
test_wrap_positions_propertyto verify the property correctly handles both PBC=True and PBC=False cases.Checklist
Before a pull request can be merged, the following items must be checked:
Resolves #343