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feat: accept --allow_resume for AlphaFold 3 - #72

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feat/af3-allow-resume
Oct 14, 2026
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feat/af3-allow-resume

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Draft until an AlphaPulldown release contains KosinskiLab/AlphaPulldown#655, #656 and #657. Merge it together with the bump of the default images in config/config.yaml to that release.

Why

AlphaPulldown now resumes AlphaFold 3:

  • a rerun skips folds that are already finished;
  • with --num_seeds, it keeps the seeds an interrupted fold had already written out.

--allow_resume defaults to True there, so with the new images a crashed or timed-out batch, or an attempt 2 retry, continues where it stopped instead of predicting everything again. The workflow does not need to pass anything for that.

Change

  • _AF3_INFERENCE_FLAGS (and the pinned copy in test_inference_flag_tables.py) accept allow_resume, so --allow_resume: false passes the parse-time check. config/config.yaml shows that opt-out in a comment.
  • batch_inference_args still adds --allow_resume for AlphaFold 2 batches only. AlphaFold 3 resumes by default, and its images up to 2.10.0 reject the flag.
  • Comments, docstrings and test examples that called --allow_resume AlphaFold2-only now use other AF2-only flags (--models_to_relax, --num_cycle).
  • README: two in-place edits and no added lines.
    • The batching section said AlphaFold 3 batches recompute unfinished folds.
    • The flag warning used --allow_resume as its AF2-only example.

Tests

  • pytest test: 167 passed, 48 skipped; the one new test checks that allow_resume is valid on both backends.
  • test_tables_match_alphapulldown_when_importable (skipped in CI, which doesn't install AlphaPulldown):
    • passes against AlphaPulldown with #655–#657;
    • fails against 2.10.0 because of the new AF3 allow_resume, as expected. That is why this waits for the release.

🤖 Generated with Claude Code

AlphaPulldown now resumes AlphaFold 3 folds as well (KosinskiLab/AlphaPulldown
#655-#657): a rerun skips finished folds, and keeps the seeds an interrupted
fold already wrote out. The flag defaults to True there, so batch reruns resume
without the workflow passing it. It is still added for AlphaFold 2 batches only:
AlphaFold 3 images up to 2.10.0 reject it.

The AlphaFold 3 flag table accepts it, so --allow_resume: false (predict
everything again) passes the parse-time check; config.yaml shows it. Docstrings,
comments and two README statements that called the flag AlphaFold2-only are
corrected in place, with no added README lines.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
The flag tables are now generated (#73): AF3's --allow_resume comes from
regenerating them from AlphaPulldown main (228c5eed), where AF3 accepts the
flag, in place of the hand edit. The wording names the release that ships it,
2.11.0.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
@DimaMolod
DimaMolod marked this pull request as ready for review October 14, 2026 14:16
@DimaMolod
DimaMolod merged commit bcbc774 into main Oct 14, 2026
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@DimaMolod
DimaMolod deleted the feat/af3-allow-resume branch October 14, 2026 15:28
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