qca-dataset-submission
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Release sage 2.1.0
Contains both opt and torsion drives for Sage 2.1.0
New Submission Checklist
- [X] Created a new folder in the submissions directory containing the dataset
- [X] Added
README.mddescribing 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!