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:
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Reduce the barrier for running complex, mixed-code workflows for molecules and materials across distributed compute environments.
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Promote rapid workflow development and testing via modern workflow management solutions.
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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!
📖 Learn More Here! 📖
Includes the following sections:
🚀 Demo from the Quick Start guide, using Covalent as one of the several supported workflow managers.
If you use quacc in your work, please cite it as follows:
- A.S. Rosen, quacc – The Quantum Accelerator, https://doi.org/10.5281/zenodo.7720998.
Quacc is released under a BSD 3-Clause license.