| Name | quacc JSON |
| Version |
0.8.0
JSON |
| download |
| home_page | None |
| Summary | A platform to enable high-throughput, database-driven quantum chemistry and computational materials science |
| upload_time | 2024-05-12 22:33:21 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | BSD-3 |
| keywords |
high-throughput
automated
workflow
dft
|
| VCS |
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| bugtrack_url |
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| requirements |
No requirements were recorded.
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| Travis-CI |
No Travis.
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| coveralls test coverage |
No coveralls.
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<div align="center">
<img src=https://github.com/Quantum-Accelerators/quacc/blob/main/docs/images/quacc_logo_wide.png width="300"><br>
</div>
# `quacc` – The Quantum Accelerator 🦆
[](https://codecov.io/gh/Quantum-Accelerators/quacc)
[](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 📖
<p align="center">
<a href="https://quantum-accelerators.github.io/quacc/"><b><i>Learn More Here!</i></b></a>
</p>
... 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.
## 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).
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