A platform to enable high-throughput, database-driven quantum chemistry and computational materials science
Project description
quacc – The Quantum Accelerator 🦆
Quacc is a flexible and extensible platform for high-throughput computational materials science and quantum chemistry maintained by the Rosen Research Group at Princeton University.
The three main goals of quacc are to:
-
Reduce the barrier for running complex, mixed-code workflows for molecules and materials across distributed compute environments.
-
Promote rapid workflow development and testing via modern workflow management solutions.
-
Enable a seamless interface between the Atomic Simulation Environment and the software infrastructure powering the Materials Project.
Quacc currently 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:
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.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
