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feat: extend ASE bridge for tensor properties#37

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Ramlaoui merged 3 commits into
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feat/tensor-property-ase
Jun 5, 2026
Merged

feat: extend ASE bridge for tensor properties#37
Ramlaoui merged 3 commits into
mainfrom
feat/tensor-property-ase

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@Ramlaoui Ramlaoui commented Jun 5, 2026

Summary

  • accept supported tensor custom ndarray values from ASE info, arrays, and calculator results as molecule-scope properties
  • add source/key-aware errors for unsupported enabled ASE custom values, with copy_info/copy_arrays opt-outs
  • document and test tensor routing: molecule tensors to atoms.info, atom-scope tensors to atoms.arrays

Validation

  • rtk cargo fmt --all --check
  • rtk cargo check -p atompack -p atompack-py
  • cd atompack-py && rtk uv run --no-sync --extra dev --locked ruff check python/atompack/ase_bridge.py python/atompack/init.pyi tests/test_from_ase.py
  • cd atompack-py && rtk uv run --no-sync --extra dev --locked ruff format --check python/atompack/ase_bridge.py python/atompack/init.pyi tests/test_from_ase.py
  • cd atompack-py && rtk uv run --no-sync --extra dev --locked --with ase pytest tests/test_from_ase.py -q

@Ramlaoui Ramlaoui force-pushed the feat/tensor-property-ase branch from decf8b4 to 1e575bb Compare June 5, 2026 10:31
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Ramlaoui commented Jun 5, 2026

Rebased this stacked branch onto the updated core PR after the add_molecules clone-removal performance fix. No ASE-specific logic changed in the rebase.

Validation after rebase:

  • uv run --no-sync --extra dev --locked --with 'ase>=3.22' pytest tests/test_from_ase.py -q -> 22 passed

Base automatically changed from feat/tensor-property-core to main June 5, 2026 12:31
@Ramlaoui Ramlaoui merged commit a2603ec into main Jun 5, 2026
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@Ramlaoui Ramlaoui deleted the feat/tensor-property-ase branch June 5, 2026 12:31
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