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 , mlip
  • Requires: Python >=3.11
  • Provides-Extra: dask , defects , fairchem , jobflow , mlip , mp , newtonnet , parsl , phonons , prefect , ray , redun , sella , tblite , torchsim , dev , docs
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Project description


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!

... 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.

Acknowledgment

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

Project details

Verified details

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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 , mlip
  • Requires: Python >=3.11
  • Provides-Extra: dask , defects , fairchem , jobflow , mlip , mp , newtonnet , parsl , phonons , prefect , ray , redun , sella , tblite , torchsim , dev , docs
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1.3.2

This version

1.3.1

1.3.0

1.2.12

1.2.11

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

1.1.5

1.1.4

1.1.3

1.1.2

1.1.1

1.1.0

1.0.9

1.0.8

1.0.7

1.0.6

1.0.5

1.0.4

1.0.3

1.0.2

1.0.1

1.0.0

0.17.1

0.17.0

0.16.0

0.15.5

0.15.4

0.15.3

0.15.2

0.15.1

0.15.0

0.14.0

0.13.0

0.12.3

0.12.2

0.12.1

0.12.0

0.11.18

0.11.17

0.11.16

0.11.15

0.11.14

0.11.13

0.11.10

0.11.9

0.11.8

0.11.7

0.11.6

0.11.5

0.11.4

0.11.3

0.11.2

0.11.1

0.11.0

0.10.1

0.10.0

0.9.5

0.9.4

0.9.3

0.9.2

0.9.1

0.9.0

0.8.0

0.7.8

0.7.7

0.7.6

0.7.5

0.7.4

0.7.3

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0.7.1

0.7.0

0.6.10

0.6.9

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0.6.4

0.6.3

0.6.2

0.6.1

0.6.0

0.5.2

0.5.1

0.5.0

0.4.6

0.4.5

0.4.4

0.4.3

0.4.2

0.4.1

0.4.0

0.3.13

0.3.12

0.3.11

0.3.10

0.3.9

0.3.8

0.3.7

0.3.6

0.3.5

0.3.4

0.3.3

0.3.2

0.3.1

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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