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.
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quaccmakes 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. -
quaccgives you the freedom of choice. Through a single, unified interface to several supported workflow management solutions, you can use what best suits your unique computing needs. -
quaccleverages 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.
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🚀 Representative quacc workflow using Covalent as one of the several supported workflow managers.
If you use quacc in your work, please cite it as follows:
- quacc – The Quantum Accelerator, https://doi.org/10.5281/zenodo.7720998.
quacc is released under a BSD 3-Clause license.