fix(protpardelle): pipe sampling options through guidance CLI#270
fix(protpardelle): pipe sampling options through guidance CLI#270xraymemory wants to merge 8 commits into
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Wrap sequence-conditioned all-atom Protpardelle-1c models (task "ai-allatom", e.g. cc89.yaml) under the StructureModelWrapper protocol. featurize() derives sequence conditioning (aatype/seq_mask/residue_index/ chain_index/atom37 mask) from an Atomworks structure's chain_info, and step() runs the full reverse-diffusion trajectory internally via Protpardelle.sample(gt_aatype=...), returning [batch, atoms, 3] coords. - Register PROTPARDELLE_AVAILABLE / require_protpardelle / check_protpardelle_available (catching OSError from protpardelle.env). - Add StructurePredictor.PROTPARDELLE. - Tests build a small random ai-allatom model (no weights needed); cover sequence extraction, featurization shapes, prior init, protocol conformance, and an end-to-end short-trajectory sampling smoke test. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
…sn't just give us unguided samples
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✨ Finishing Touches🧪 Generate unit tests (beta)
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ACTL validation update:
So: parser/annotation behavior is directly validated on ACTL for #270, and the end-to-end Protpardelle smoke passes on ACTL once #267 is included/merged first. |
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Summary
Fixes #258
Validation