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Benchmark fb-fit-v1-multi-mean_unconstrained #40

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lilyminium
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Submission Checklist

  • Created a new directory in the submissions directory containing the YDS input file and optionally a force field .offxml file
  • Triggered the benchmark workflow with a PR comment of the form /run-benchmark path/to/submission
  • Waited for the workflow to finish and a comment with Job status: success to be posted
  • Reviewed the results committed by the workflow
  • Published the corresponding Zenodo entry and retrieved the DOI
  • Added the Zenodo DOI to the table in the main README
  • Ready to merge!

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/run-benchmark submissions/2025-04-23-fb-fit-v1-multi-mean_unconstrained/input.yaml devtools/nagl-valence.yaml

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/run-optimization-benchmarks submissions/2025-04-23-fb-fit-v1-multi-mean_unconstrained/input.yaml devtools/nagl-valence.yaml

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A workflow dispatched to run optimization benchmarks for this PR has just finished.

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/run-optimization-benchmarks submissions/2025-04-23-fb-fit-v1-multi-mean_unconstrained/input.yaml devtools/nagl-valence.yaml

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A workflow has been dispatched to run the benchmarks for this PR.

  • Run ID: 14608248993
  • Triggering actor: github-actions[bot]
  • Target branch: fb-fit-v1-multi-mean_unconstrained

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A workflow dispatched to run optimization benchmarks for this PR has just finished.

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/run-optimization-benchmarks submissions/2025-04-23-fb-fit-v1-multi-mean_unconstrained/input.yaml devtools/nagl-valence.yaml

@github-actions GitHub Actions
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A workflow has been dispatched to run the benchmarks for this PR.

  • Run ID: 14628599851
  • Triggering actor: github-actions[bot]
  • Target branch: fb-fit-v1-multi-mean_unconstrained

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A workflow dispatched to run optimization benchmarks for this PR has just finished.

mattwthompson
mattwthompson reviewed Apr 23, 2025
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.github/workflows/opt.yaml
pr_number: ${{ inputs.pr_number }}
pr-number: ${{ inputs.pr_number }}
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@mattwthompson mattwthompson Apr 23, 2025 •
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Just so I don't forget: this is also fixed upstream, might just have been an issue with the git histories

https://github.com/openforcefield/yammbs-dataset-submission/blob/main/.github/workflows/opt.yaml#L188

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I think there's an earlier occurrence:

yammbs-dataset-submission/.github/workflows/opt.yaml

Line 59 in a2cf7a7

pr_number: ${{ inputs.pr_number }}

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@lilyminium @mattwthompson