Skip to content

Latest commit

 

History

History
22 lines (16 loc) · 1.67 KB

pull_request_template.md

File metadata and controls

22 lines (16 loc) · 1.67 KB

New Submission Checklist

  • Created a new folder in the submissions directory containing the dataset
  • Added README.md describing the dataset see here for examples
  • All files used to produce the dataset are included with a description
  • Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
  • Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
  • A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
  • QCSubmit validation passed
  • Made a new dataset entry in the mapping table in repository README.md
  • Ready to submit!

Compute Expansion Checklist

  • Compute expansion filename matches pattern compute*.json; may feature a compression extension, such as .bz2
  • QCSubmit validation passed
  • Ready to submit!