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Voroscoring#867

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VGPReys wants to merge 46 commits intomainhaddocking/haddock3:mainfrom

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Commits

Commits on Apr 17, 2024

• first draft voroscoring module

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Commits on Apr 18, 2024

• fix writing

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• fix types

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• upgrade haddock module init

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• import Any type

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• redefine scoring modules classes

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• add output attribute

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• output Path type

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• output var name

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• get base_workdir from class attribute

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• Path to str for .join() method

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• voro scoring example

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• output tsv file writing from self.output()

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• remove import

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• solve error in recombine arguments

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• finetunings

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• tidy types and lints

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• reversing scores for systematic ascenting sorting

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Commits on Apr 19, 2024

• adding tests

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Commits on Apr 29, 2024

• fixed conflict

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• add header information in generated final output file

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Commits on Apr 30, 2024

• make sure line is terminated

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Commits on May 3, 2024

• fix tuple error

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• Merge remote-tracking branch 'origin' into voroscoring

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Commits on May 21, 2024

• tests

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• Merge branch 'main' into voroscoring

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Commits on May 30, 2024

• change

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Commits on Jun 17, 2024

• fixes to adapt to new hardware

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Commits on Jun 20, 2024

• mergeing main and solve conflicts

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Commits on Aug 13, 2024

• Merge branch 'main' into voroscoring

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Commits on Sep 10, 2024

• Merge branch 'main' into voroscoring

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Commits on Sep 18, 2024

• check

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• Merge branch 'voroscoring' of https://github.com/haddocking/haddock3 into voroscoring

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Commits on Mar 19, 2025

• Merge branch 'main' into voroscoring

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• Update how to obtain defaults.yaml filename

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• Updating the SLURM job

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• Updating tests to reflect the 3 digits outputs

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• Update INSTALL.md for voroscoring module

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• Removing the chain contatenation parameter as not implemented

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Commits on Apr 22, 2025

• Merge branch 'main' into voroscoring

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Commits on May 8, 2025

• Merge branch 'main' into voroscoring

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• update GPU scheduler

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• update install

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Commits on May 9, 2025

• removing parameters

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• updating module to run in local mode

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Commits on May 26, 2025

• loading gnu 13 module

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