quacc 0.3.5

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 exascale era 🔥. It is maintained by the Rosen Research Group at Princeton University 🐯.

• quacc makes it possible to easily write complex workflows that can be run anywhere, anyhow. By anywhere, we mean locally, HPC, the cloud, or any combination thereof. By anyhow, we mean via one of several modern workflow management solutions.

• quacc doesn't try to reinvent the wheel. It is built around the Atomic Simulation Environment and much of the software infrastructure powering the Materials Project.

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

• quacc has pre-made recipes for the following packages: DFTB+, Gaussian, GULP, NewtonNet, ORCA, Psi4, Q-Chem, tblite, and VASP. It's simple to add your favorite!

Documentation

📖 Learn More Here! 📖

Includes the following sections:

• 🏎️ Test Drive
• 🔧 Installation Guide
• 🧠 User Guide
• 🤝 Developer Guide

Demonstration ✨

🚀 Demo from the Quick Start guide, 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.