quacc 0.11.0

A platform to enable high-throughput, database-driven quantum chemistry and computational materials science

quacc – The Quantum Accelerator 🦆

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.

Documentation 📖

Learn More Here!

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

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

Visual Example ✨

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

Citation 📝

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

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

License ⚖️

quacc is released under a BSD 3-Clause license.