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Update predict_structure.py #278

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Update predict_structure.py #278

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DimaMolod
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fast resume

@DimaMolod DimaMolod requested a review from jkosinski March 1, 2024 18:02
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It looks good, but it would still be slow on the first restart because, if I understand correctly, ranking_debug_temp.json will still need to be created by iterating and reading all PKL files, no? In my experience, I rarely restart more than once. I think then ranking_debug_temp.json needs to be created and updated in the predict() function.
An old implementation of this, which I had implemented and later removed (because I thought reading pkl was a better idea), was in the old version of the script:

with open(temp_ranking_output_path, "w") as f:

Note also that the ranking_debug_temp.json file is removed after the job completion.

But note also predict() is the part that Valentin is also changing now.

@DimaMolod DimaMolod closed this Mar 21, 2024
@DimaMolod DimaMolod deleted the DimaMolod-patch-1 branch April 5, 2024 14:02
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