Quacc is a flexible and extensible platform for high-throughput computational materials science and quantum chemistry.
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.
📖 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 was originally inspired by Atomate2. Refer to the FAQ section of the documentation for how these codes differ.
Quacc is released under a BSD 3-Clause license.