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Release sage 2.0.0 opt/torsion

Open jaclark5 opened this issue 11 months ago • 7 comments

New Submission Checklist

  • [X] Created a new folder in the submissions directory containing the dataset
  • [X] Added README.md describing the dataset see here for examples
  • [X] All files used to produce the dataset are included with a description
  • [X] Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
  • [X] Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
  • [X] 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.
  • [x] QCSubmit validation passed
  • [x] Made a new dataset entry in the mapping table in repository README.md
  • [x] Ready to submit!

jaclark5 avatar Dec 18 '24 20:12 jaclark5