Migrate VDW buffers to model device inside _build_vdw_restraints#19
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HatPdotS merged 1 commit intoMay 24, 2026
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The rebuild path left fresh VDW pair list, h_topo, and h_excl_hash on CPU because only build_restraints migrated them. After a maintenance-triggered rebuild, the next forward pass on MPS (and potentially CUDA) hit a device mismatch. Use the already-captured target_device to migrate at the end of _build_vdw_restraints so both call sites are correct. Verified on MPS.
HatPdotS
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May 24, 2026
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Thank you, I was aiming to centralize device handling, and it seems that I missed some things. This looks like the correct fix.
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The rebuild path left fresh VDW pair list, h_topo, and h_excl_hash
on CPU because only build_restraints migrated them. After a
maintenance-triggered rebuild, the next forward pass on MPS (and
potentially CUDA) hit a device mismatch.
Use the already-captured target_device to migrate at the end of
_build_vdw_restraints so both call sites are correct.
Verified on MPS.