fix: correct MPS execution on apple silicon#145
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yanghan234 merged 11 commits intomainfrom Apr 22, 2026
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@copilot resolve the merge conflicts in this pull request |
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Add conftest.py with a device fixture that auto-detects available torch devices. Tests using the fixture run on all available backends. A --device flag allows restricting to a single device. Converted test_batch_relax.py from unittest to pytest style to use the device fixture. Verified passing on both cpu and mps. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
- M3Gnet.forward now uses .get() with fallback computation for precomputed keys (total_num_atoms, bond_index_bias, etc.), so callers constructing input dicts directly won't KeyError. - batch_to_dict creates index_map on CPU (moved to device at the end), avoiding intermediate device mismatches. - Remove unused pytest import in test_batch_relax.py. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Prevents device mismatch if graph_batch tensors are already on a non-CPU device when batch_to_dict is called. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Add total_num_atoms, total_num_bonds, bond_index_bias, and three_body_edge_map to TENSOR_KEYS. Handle int values in device assertions. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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
SphericalBasisLayer.coefas a buffer so it moves with the model on MPSbatch_to_dict()and move the input dict to the target deviceexplicitly