fix: move tensors to correct device in batch_to_dict#147
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yanghan234 merged 2 commits intomainfrom Apr 21, 2026
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Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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Summary
Fixes #113 —
batch_to_dictaccepted adeviceparameter but never used it, leaving all tensors on their original device.Changes
.to(device)to every tensor extracted fromgraph_batchinbatch_to_dict()num_graphstensor withdevice=deviceself.deviceat all 5 internal call sites so the correct runtime device (cpu/mps/cuda) is always usedTests
Added
tests/forcefield/test_batch_to_dict.pywith 9 test cases covering:num_graphsscalar-to-tensor conversion on correct deviceAlso added
tests/conftest.pywith a shareddevicefixture that auto-detects available devices.