Benchmark Sage 2.2.1 against OpenFF-Lipid-Optimization-Training-Supplement-v1.0 dataset

[JHoeflich1]

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!

[JHoeflich1]

/run-optimization-benchmarks submissions/2025-02-04-Sage-2.2.1/input.yaml

[mattwthompson]

/run-benchmark submissions/2025-02-04-Sage-2.2.1/input.yaml

[mattwthompson]

Aha it's probably #29

[mattwthompson]

Brief update:

• You're doing everything right
• This won't run because I don't have Running CI from a fork doesn't work #29 fixed
• I moved everything out of your fork and is running in Add Sage 2.2.1 for lipids v1.0 dataset benchmarking #35
• For now, please run benchmarks from the openforcefield version of this repo, i.e. not from your fork. If you don't have permissions to push there, we'll fix that right away

[mattwthompson]

This is being worked on in #35 so I consider this superseded