OpenFF QCSubmit

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.

Warning

openff-qcsubmit is still pre-alpha. It is not fully tested and the API is still in flux.