Metadata-Version: 2.1
Name: overreact
Version: 1.0.1
Summary: Create and analyze chemical microkinetic models built from computational chemistry data. 🧪📈🧑‍🔬
Home-page: https://github.com/geem-lab/overreact
License: MIT
Author: Felipe S. S. Schneider
Author-email: schneider.felipe@posgrad.ufsc.br
Requires-Python: >=3.7,<3.10
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Provides-Extra: cli
Provides-Extra: fast
Provides-Extra: solvents
Requires-Dist: cclib (>=1.6.3,<2.0.0)
Requires-Dist: jax (>=0.2.24,<0.3.0); extra == "fast"
Requires-Dist: jaxlib (>=0.1.73,<0.2.0); extra == "fast"
Requires-Dist: numpy (==1.21.2)
Requires-Dist: rich (>=10.12.0,<11.0.0); extra == "cli"
Requires-Dist: scipy (>=1.4.0,<2.0.0)
Requires-Dist: thermo (>=0.2.10,<0.3.0); extra == "solvents"
Project-URL: Bug Tracker, https://github.com/geem-lab/overreact/issues
Project-URL: Documentation, https://geem-lab.github.io/overreact-guide
Project-URL: Discussions, https://github.com/geem-lab/overreact/discussions
Project-URL: Repository, https://github.com/geem-lab/overreact
Description-Content-Type: text/markdown

# Welcome to **overreact**!

<div style="text-align:center;">

![overreact](https://raw.githubusercontent.com/geem-lab/overreact-guide/master/logo.png)

</div>

**overreact** is a _library_ and a _command-line tool_ for creating and
analyzing
[microkinetic models](https://geem-lab.github.io/overreact-guide/#microkinetic).
Data is parsed directly from computational chemistry output files thanks to
[`cclib`](https://cclib.github.io/) (see the
[list of supported programs](https://cclib.github.io/#summary)).

## Installation

**overreact** is a Python package, so you can easily install it with `pip`. See
the
[installation instructions](https://geem-lab.github.io/overreact-guide/install.html).

## License

**overreact** is open-source, released under the permissive **MIT license**. See
[our LICENSE file](https://github.com/geem-lab/overreact/blob/main/LICENSE).

## Citing **overreact**

If you use **overreact** in your research, please cite:

> F. S. S. Schneider and G. F. Caramori. _**overreact**: a tool for creating and
> analyzing microkinetic models built from computational chemistry data_.
> **2021**. Available at: <https://github.com/geem-lab/overreact>.

Here's the reference in [BibTeX](http://www.bibtex.org/) format:

<!-- @article{overreact,
  title = \textbf{overreact}: a tool for creating and analyzing microkinetic models built from computational chemistry data},
  author = {Schneider, F. S. S. and Caramori, G. F.},
  journal={J. Chem. Phys.},
  volume={155},
  number={1},
  pages={0},
  year = {2021},
  publisher={American Chemical Society (ACS)},
  doi={10.1063/1.5058983},
  url={https://doi.org/10.1063/1.5058983}
} -->

```bibtex
@misc{overreact2021,
  title        = {
    \textbf{overreact}: a tool for creating and analyzing microkinetic models
    built from computational chemistry data, ver. 1.0
  },
  author       = {Schneider, F. S. S. and Caramori, G. F.},
  year         = 2021,
  howpublished = {\url{https://github.com/geem-lab/overreact}}
}
```

A paper describing **overreact** is currently being prepared. When it is
published, the above BibTeX entry will be updated.

## Funding

This project was developed at the [GEEM lab](https://geem-ufsc.org/)
([Federal University of Santa Catarina](https://en.ufsc.br/), Brazil), and was
partially funded by the
[Brazilian National Council for Scientific and Technological Development (CNPq)](https://cnpq.br/),
grant number 140485/2017-1.

