quacc – The Quantum Accelerator 🦆

codecov Python - Version PyPI - Version DOI NSF OAC-2514141

quacc is a flexible platform for computational materials science 💎 and quantum chemistry 🧪 that is built for the automation era 🔥. 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 📖

Learn More Here!

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Citation 📝

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

License ⚖️

quacc is released under a BSD 3-Clause license.

Acknowledgment

This material is based upon work supported by the National Science Foundation under Award No. OAC-2514141.

Project links

Key dates

PyPI data
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  • Released:
Newer release available (1.5.5)

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for arosen from gravatar.com arosen

Credits

Author/Maintainer: Andrew S. Rosen

License

BSD-3

Requires

Python >=3.11

Provides Extra

dask defects fairchem jobflow mlip mp parsl phonons prefect ray redun sella tblite torchsim dev docs

Tags

high-throughput automated workflow dft materials science mlip

Classifiers

Report project as malware

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