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allow_resume can be very slow #241

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jkosinski opened this issue Jan 10, 2024 · 0 comments
Open

allow_resume can be very slow #241

jkosinski opened this issue Jan 10, 2024 · 0 comments
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@jkosinski
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predict function of get_existing_model_info of predict_structure.py can be very slow on resume when there are many models/pkl files as it iterates and opens each pkl.

ranking_confidences, unrelaxed_proteins, unrelaxed_pdbs, START = get_existing_model_info(output_dir, model_runners)

Possible improvements:

  1. for finished jobs, check if ranking_debug.json and PAE pngs exist and do not re-read pkls in that case - just proceed to relax if requested, reading scores and filenames from ranking_debug.json or stop script if relax not requested
  2. consider saving ranking_debug_temp.json with scores for models calculated so far
@jkosinski jkosinski added this to the Version2 milestone Jan 10, 2024
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