[jaclark5]

Pull Request Template: Benchmark Results Submission

Description

Update Sage 2.3.0 OPC3 JACS-set because I accidentally left out cdk2 since it wasn't complete when I analyzed the results for presentation.

Required Files Checklist

Please ensure the following files are present in your submission directory:

• submission.yaml: Complete metadata file with all required fields using openfe_benchmarks/scripts/prepare_metadata_submission.py
• computational_results.json.bz2: Compressed results file using openfe_benchmarks/scripts/generate_results_archives.py
• Archive DOI: Results uploaded to long-term archive (Zenodo, etc.) with DOI included in submission.yaml

Validation Checklist

• YAML validation: submission.yaml is valid YAML and loads without errors
• ID consistency: submission_id in YAML matches directory name
• Results file exists: Compressed results file exists at path specified in results field
• Archive accessible: DOI resolves and archive is publicly accessible
• Network keys valid: AlchemicalNetwork keys in benchmark_data are valid
• Calculation type valid: Type matches actual calculations performed
• No duplicate submission_id: This submission_id is unique in the repository
• Single experiment: This submission contains results from a single experiment (not multiple experiments combined) and details of the experiment are clearly described in the metadata (see summary field)
• Settings and parameters: All noteable settings differences from default OpenFE settings are clearly described in the metadata (see summary field) also consider adding a tag in the tags field

Testing

• CI validation checks pass

Additional Notes

[Any additional context, special considerations, or notes about this submission]

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Thank you for contributing to the OpenFE Benchmarks!