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MMSeqs GPU#337

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nbtm-sh wants to merge 11 commits intonf-core:devfrom
Australian-Structural-Biology-Computing:mmseqs-gpu
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MMSeqs GPU#337
nbtm-sh wants to merge 11 commits intonf-core:devfrom
Australian-Structural-Biology-Computing:mmseqs-gpu

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@nbtm-sh
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@nbtm-sh nbtm-sh commented Jul 7, 2025

This RP adds MMseqs GPU MSA search to Boltz. This PR is currently unfinished and requires some tidying up. GPU MSA search is significantly faster compared to CPU search.

PR checklist

  • This comment contains a description of changes (with reason).
  • If you've fixed a bug or added code that should be tested, add tests!
  • If you've added a new tool - have you followed the pipeline conventions in the contribution docs
  • If necessary, also make a PR on the nf-core/proteinfold branch on the nf-core/test-datasets repository.
  • Make sure your code lints (nf-core lint).
  • Ensure the test suite passes (nextflow run . -profile test,docker --outdir <OUTDIR>).
  • Check for unexpected warnings in debug mode (nextflow run . -profile debug,test,docker --outdir <OUTDIR>).
  • Usage Documentation in docs/usage.md is updated.
  • Output Documentation in docs/output.md is updated.
  • CHANGELOG.md is updated.
  • README.md is updated (including new tool citations and authors/contributors).

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Warning

Newer version of the nf-core template is available.

Your pipeline is using an old version of the nf-core template: 3.2.1.
Please update your pipeline to the latest version.

For more documentation on how to update your pipeline, please see the nf-core documentation and Synchronisation documentation.

@nbtm-sh nbtm-sh changed the title Mmseqs gpu MMSeqs GPU Jul 7, 2025
@keiran-rowell-unsw keiran-rowell-unsw added this to the 2.1.0 milestone Aug 13, 2025
@keiran-rowell-unsw
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Re-scoped to some possible config and user/institution server-level config

MMSeqs GPU acceleration 3-workday task itemisation

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4 participants