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