quacc
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quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
![](https://github.com/Quantum-Accelerators/quacc/blob/main/docs/images/quacc_logo_wide.png)
quacc
โ The Quantum Accelerator ๐ฆ
quacc
is a flexible platform for computational materials science ๐ and quantum chemistry ๐งช that is built for the big data era ๐ฅ. It is maintained by the Rosen Research Group at Princeton University.
-
quacc
makes 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. -
quacc
gives you the freedom of choice. Through a single, unified interface to several workflow management solutions, you can use what best suits your unique computing needs. -
quacc
leverages 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.
Documentation ๐
... or skip to one of the following sections:
- ๐ง Installation Guide
- ๐ง User Guide
- ๐ค Developer Guide
Visual Example โจ
๐ Representative quacc
workflow using Covalent as one of the several supported workflow managers.
Citation ๐
If you use quacc
in your work, please cite it as follows:
- quacc โ The Quantum Accelerator, https://doi.org/10.5281/zenodo.7720998.
License โ๏ธ
quacc
is released under a BSD 3-Clause license.