The OpenFF QCSubmit framework aims 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.
The latest version of OpenFF QCSubmit can be installed via conda:
conda install -c conda-forge openff-qcsubmit
The best place to get acquainted with the framework is through the examples provided with the documentation.
MIT. See the License File for more information.
Copyright (c) 2019-2021, Open Force Field Initiative
Project based on the Computational Molecular Science Python Cookiecutter version 1.1.