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@RobertaPascazio RobertaPascazio commented Jan 3, 2026

Summary

Fixes for multiple working ions in host structure.

  • Lowered tolerance on host structure matching.
  • This fixed the underlying issue with get_hop_distance_from_endpoints: distances were not parsed correctly (i.e., working ion-working ion distances were being calculated between all working ions).
  • Left some dependencies in case we want to introduce logging for those specific errors (e.g., get_hop_distance_from_endpoints failure in case of multiple working ions detected)
  • Changed ValueEnum import in src/atomate2/ase/schemas.py (from emmet.core.utils to emmet.core.types.enums).

Checklist

  • All linting and tests passed in pre-commit.

@RobertaPascazio RobertaPascazio changed the title common.jobs.approx_neb.py fixes common.jobs.approx_neb.py and ase.schemas.py fixes Jan 3, 2026
@esoteric-ephemera esoteric-ephemera merged commit 3052a8e into esoteric-ephemera:main Jan 5, 2026
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2 participants