An automated framework for contributing quantum chemical datasets to, and retrieving from, QCFractal instances.
The main purpose of the
openff-qcsubmit is to facilitate curating and contributing new quantum chemical (QC)
datasets to the QCArchive (or any other QCFractal
instance), as well as to retrieve already computed datasets.
openff-qcsubmit is still pre-alpha. It is not fully tested and the API is still in flux.