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fix: support atom_keys for ASE ingestion#43

Merged
Ramlaoui merged 2 commits into
mainfrom
fix/ase-atom-property-keys
Jun 22, 2026
Merged

fix: support atom_keys for ASE ingestion#43
Ramlaoui merged 2 commits into
mainfrom
fix/ase-atom-property-keys

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@Ramlaoui

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Summary

  • add atom_keys to from_ase and add_ase_batch
  • keep custom keys molecule-scoped by default
  • route listed keys into atom-scope properties and validate atom-count length
  • add regression coverage for variable atom-count ASE arrays

Refs #42

Test plan

  • make ci-py

@Ramlaoui Ramlaoui merged commit 632a3b2 into main Jun 22, 2026
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@Ramlaoui Ramlaoui deleted the fix/ase-atom-property-keys branch June 22, 2026 16:41
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