The openff-benchmark optimize create-submittable allows us to create a submittable representation of a QCSubmit OptimizationDataset for later submission, in particular via automation like that on qca-dataset-submission.
This was created to prepare public datasets using the same protocol as that being used by partners for their proprietary, private datasets. These public datasets will be submitted to the public QCArchive via qca-dataset-submission.
dotsdl
commented
3 years ago
Description
The
openff-benchmark optimize create-submittableallows us to create a submittable representation of a QCSubmitOptimizationDatasetfor later submission, in particular via automation like that onqca-dataset-submission.This was created to prepare public datasets using the same protocol as that being used by partners for their proprietary, private datasets. These public datasets will be submitted to the public QCArchive via
qca-dataset-submission.Status