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v0.8.0

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@github-actions github-actions released this 01 Jul 12:36
· 14 commits to main since this release
4e1f40b

Added

  • AltLoc parsing modes: add shared --altloc policy support for mmCIF and BinaryCIF inputs across calc, batch, and traj, including auto, none, all, highest-occupancy, and single-ID selection. (#394)
  • Workflow JSONL output controls: add workflow [output.jsonl] controls for atom areas, total areas, decimal rounding, and metadata sidecars. (#396)

Changed

  • Batch JSONL output: add explicit success/error status rows, configurable decimal rounding, and stricter serialization/write error handling for JSONL output. (#395)
  • mmCIF parser performance: reduce atom_site parsing overhead by batching tokenizer position updates, skipping unnecessary AltLoc selection, and lazily backfilling extended chain IDs. (#393)
  • ProtOr classifier: make --classifier=protor use static ProtOr-compatible radii without loading inline, external, or SDF-derived CCD resources. This provides a faster protein-only path for mmCIF/PDB inputs such as AFDB models. (#392)

Fixed

  • Inline CCD parsing: gate inline CCD extraction so batch and trajectory topology parsing skip unnecessary CCD work, while batch --classifier=ccd still uses per-file inline CCD data when present. (#392)