Overview

This cookbook gathers recipes for manipulating QCArchive data using QCPortal. If you can’t find what you’re looking for, please reach out to us. Also, please feel free to submit recipes of your own.

Examples in this cookbook use data from the MolSSI QCArchive server for demonstration purposes; all of these examples can be used with any QCFractal instance.

List of Recipes

• Getting Molecules

• All calculations on a molecule

• Exploring Datasets and ReactionDatasets