Metadata-Version: 2.1
Name: quacc
Version: 0.3.11
Summary: A platform to enable high-throughput, database-driven quantum chemistry and computational materials science
Author-email: "Andrew S. Rosen" <asrosen@princeton.edu>
Maintainer-email: "Andrew S. Rosen" <asrosen@princeton.edu>
License: BSD-3
Project-URL: repository, https://github.com/Quantum-Accelerators/quacc
Project-URL: documentation, https://quantum-accelerators.github.io/quacc/
Project-URL: changelog, https://github.com/Quantum-Accelerators/quacc/blob/main/CHANGELOG.md
Keywords: high-throughput,automated,workflow,dft
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
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Description-Content-Type: text/markdown
License-File: LICENSE.md
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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 🦆

![tests](https://github.com/quantum-accelerators/quacc/actions/workflows/tests.yaml/badge.svg)
[![DeepSource](https://app.deepsource.com/gh/Quantum-Accelerators/quacc.svg/?label=active+issues&token=Y1NxOLIuFFEqWdjawIYnJNde)](https://app.deepsource.com/gh/Quantum-Accelerators/quacc/?ref=repository-badge)
![PyPI - Version](https://img.shields.io/pypi/v/quacc?color=blue)
![Python - Version](https://img.shields.io/pypi/pyversions/quacc)
[![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 exascale 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 workflows that can be efficiently dispatched anywhere: locally, HPC, the cloud, or any combination thereof.

- `quacc` leverages community resources. It is built around the [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase/) and much of the software infrastructure powering the [Materials Project](https://materialsproject.org).

- `quacc` gives you the freedom of choice. Through a single, unified interface to several [supported workflow management solutions](https://quantum-accelerators.github.io/quacc/user/basics/wflow_overview.html), `quacc` lets you use what best suits your unique computing needs.

## Documentation

<p align="center">
  📖 <a href="https://quantum-accelerators.github.io/quacc/"><b><i>Learn More Here!</i></b></a> 📖
</p>

... or skip straight 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)

## Demonstration ✨

🚀 Demo `quacc` workflow using [Covalent](https://github.com/AgnostiqHQ/covalent) as one of the [several supported workflow managers](https://quantum-accelerators.github.io/quacc/user/basics/wflow_overview.html).

![](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).
