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Feature/performance improvements#10

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HenriettaHolze wants to merge 2 commits intoKosinskiLab:mainfrom
HenriettaHolze:feature/performance-improvements
Open

Feature/performance improvements#10
HenriettaHolze wants to merge 2 commits intoKosinskiLab:mainfrom
HenriettaHolze:feature/performance-improvements

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@HenriettaHolze
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Hi,

Thanks for developing this very useful tool.
AlphaJudge crashed my laptop when using 8 cores with big AF3 models, so I tried to optimize.

  1. Keeping PAE matrices as numpy arrays gives ~3x memory improvement and is ~2x faster.
  2. I added an option to only return the QC metrics and not calculate the biophysical metrics which is ~20x faster.

Hope this is useful :)

Best,
Henrietta

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