A platform to enable high-throughput, database-driven quantum chemistry and computational materials science

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  • License: BSD-3
  • Author: Andrew S. Rosen
  • Maintainer: Andrew S. Rosen
  • Tags high-throughput , automated , workflow , dft , materials science
  • Requires: Python >=3.11
  • Provides-Extra: dask , defects , fairchem , jobflow , orb , mace , matgl , mp , newtonnet , parsl , phonons , prefect , redun , sella , sevenn , tblite , torchsim , dev , docs
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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 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!

... or skip to one of the following sections:

Citation 📝

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

License ⚖️

quacc is released under a BSD 3-Clause license.

Project details

Verified details

These details have been verified by PyPI
Maintainers
Avatar for arosen from gravatar.com arosen

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: BSD-3
  • Author: Andrew S. Rosen
  • Maintainer: Andrew S. Rosen
  • Tags high-throughput , automated , workflow , dft , materials science
  • Requires: Python >=3.11
  • Provides-Extra: dask , defects , fairchem , jobflow , orb , mace , matgl , mp , newtonnet , parsl , phonons , prefect , redun , sella , sevenn , tblite , torchsim , dev , docs
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1.2.8

1.2.7

1.2.6

This version

1.2.5

1.2.4

1.2.3

1.2.2

1.2.1

1.2.0

1.1.6

1.1.5

1.1.4

1.1.3

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1.1.1

1.1.0

1.0.9

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1.0.0

0.17.1

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0.16.0

0.15.5

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0.15.1

0.15.0

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0.11.18

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0.2.2

0.2.1

0.0.2

0.0.1

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