quacc is a flexible platform for computational materials science 💎 and quantum chemistry 🧪 that is built for the big data era 🔥. It is maintained by the Rosen Research Group at Princeton University.

• quacc makes it possible to easily run pre-made computational materials science workflows that can be efficiently dispatched anywhere: locally, HPC, the cloud, or any combination thereof.

• quacc gives you the freedom of choice. Through a single, unified interface to several workflow management solutions, you can use what best suits your unique computing needs.

• quacc leverages community resources so we don't reinvent the wheel. It is built around the Atomic Simulation Environment and much of the software infrastructure powering the Materials Project.

Learn More Here!

... or skip to one of the following sections:

• 🔧 Installation Guide
• 🧠 User Guide
• 🤝 Developer Guide

🚀 Representative quacc workflow using Covalent as one of the several supported workflow managers.

If you use quacc in your work, please cite it as follows:

• quacc – The Quantum Accelerator, https://doi.org/10.5281/zenodo.7720998.

quacc is released under a BSD 3-Clause license.