Why qcio?

Other data structure package for quantum chemistry exist such as QCElemental and Atomic Simulation Environment. I often found these libraries were too heavy weight or too feature poor for most of what I needed. I also found their APIs to be somewhat unintuitive and often cumbersome to use. qcio is designed to be easy to use, easy to reason about, and provide a unified format for diverse quantum chemistry calculations.

qcio is also the central package used by qcop to power interoperable quantum chemistry calculations across dozens of packages and bigchem which scales QC calculations across hundreds of nodes on academic clusters or the cloud. I needed robust and reliable data structures for powering these applications. qcio is the result of thousands of hours of organizing quantum chemistry data into the most coherent data structures I could muster.

It is my hope that you'll find qcio to be intuitive and delightful to use. If you have any questions please open an issue on GitHub. Pull requests welcome :)

Getting Started

Check out the API Documentation to understand how qcio works. Take a look at the Visualizations to see how easy it is to view your results using qcio!