/quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the exascale era.

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause


quacc – The Quantum Accelerator 🦆

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quacc is a flexible platform for computational materials science 💎 and quantum chemistry 🧪 that is built for the exascale era 🔥. It is maintained by the Rosen Research Group at Princeton University.

  • quacc makes it possible to easily run pre-made workflows that can be efficiently dispatched anywhere: locally, HPC, the cloud, or any combination thereof.

  • quacc leverages community resources. It is built around the Atomic Simulation Environment and much of the software infrastructure powering the Materials Project.

  • quacc gives you the freedom of choice. Through a single, unified interface to several supported workflow management solutions, quacc lets you use what best suits your unique computing needs.

Documentation

📖 Learn More Here! 📖

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Demonstration ✨

🚀 Demo quacc workflow using Covalent as one of the several supported workflow managers.

Citation

If you use quacc in your work, please cite it as follows:

License ⚖️

quacc is released under a BSD 3-Clause license.