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 , ray , 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

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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 , ray , redun , sella , sevenn , tblite , torchsim , dev , docs
Classifiers

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1.3.2

1.3.1

1.3.0

1.2.12

1.2.11

This version

1.2.10

1.2.9

1.2.8

1.2.7

1.2.6

1.2.5

1.2.4

1.2.3

1.2.2

1.2.1

1.2.0

1.1.6

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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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0.15.2

0.15.1

0.15.0

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0.12.0

0.11.18

0.11.17

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0.10.1

0.10.0

0.9.5

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0.4.0

0.3.13

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0.3.9

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0.3.0

0.2.8

0.2.7

0.2.6

0.2.5

0.2.4

0.2.3

0.2.2

0.2.1

0.0.2

0.0.1

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