https://github.com/Quantum-Accelerators/quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
https://github.com/Quantum-Accelerators/quacc

chemistry computational-materials-science database dft high-throughput hpc python quantum-chemistry quantum-mechanics workflow

Last synced: 2 months ago
JSON representation

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

• Host: GitHub
• URL: https://github.com/Quantum-Accelerators/quacc
• Owner: Quantum-Accelerators
• License: bsd-3-clause
• Created: 2021-12-18T20:57:31.000Z (over 2 years ago)
• Default Branch: main
• Last Pushed: 2024-04-13T23:28:05.000Z (3 months ago)
• Last Synced: 2024-04-14T02:52:27.797Z (3 months ago)
• Topics: chemistry, computational-materials-science, database, dft, high-throughput, hpc, python, quantum-chemistry, quantum-mechanics, workflow
• Language: Python
• Homepage: https://quantum-accelerators.github.io/quacc/
• Size: 62.8 MB
• Stars: 136
• Watchers: 5
• Forks: 35
• Open Issues: 35
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE.md
  • Code of conduct: CODE_OF_CONDUCT.md
  • Citation: CITATION.cff
  • Codeowners: .github/CODEOWNERS
  • Security: SECURITY.md

Lists

• awesome-materials-informatics - quacc - **Python** platform for high-throughput, database-driven computational materials science and quantum chemistry [](https://github.com/arosen93/quacc) (Software and products)

README

        


  




# `quacc` – The Quantum Accelerator 🦆

[![codecov](https://codecov.io/gh/Quantum-Accelerators/quacc/branch/main/graph/badge.svg?token=OJaOZAH30u&precision=1)](https://codecov.io/gh/Quantum-Accelerators/quacc)

![Python - Version](https://img.shields.io/pypi/pyversions/quacc)

![PyPI - Version](https://img.shields.io/pypi/v/quacc?color=blue&link=https%3A%2F%2Fpypi.org%2Fproject%2Fquacc%2F)

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7720998.svg)](https://doi.org/10.5281/zenodo.7720998)

`quacc` is a flexible platform for computational materials science 💎 and quantum chemistry 🧪 that is built for the big data era 🔥. It is maintained by the [Rosen Research Group](https://rosen.cbe.princeton.edu/) at Princeton University.

- `quacc` makes it possible to easily run pre-made [computational materials science workflows](https://quantum-accelerators.github.io/quacc/user/recipes/recipes_list.html) 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](https://quantum-accelerators.github.io/quacc/user/basics/wflow_overview.html), 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:

- 🔧 [Installation Guide](https://quantum-accelerators.github.io/quacc/install/install.html)

- 🧠 [User Guide](https://quantum-accelerators.github.io/quacc/user/recipes/recipes_intro.html)

- 🤝 [Developer Guide](https://quantum-accelerators.github.io/quacc/dev/contributing.html)

## Visual Example ✨

🚀 Representative `quacc` workflow using [Covalent](https://github.com/AgnostiqHQ/covalent) as one of the several supported workflow managers.

![](https://github.com/Quantum-Accelerators/quacc/blob/main/docs/images/start/start.gif)

## Citation 📝

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

- quacc – The Quantum Accelerator, https://doi.org/10.5281/zenodo.7720998.

## License ⚖️

`quacc` is released under a [BSD 3-Clause license](https://github.com/quantum-accelerators/quacc/blob/main/LICENSE.md).