Metadata-Version: 2.1
Name: overreact
Version: 1.0.2
Summary: 📈 Create and analyze chemical microkinetic models built from computational chemistry data
Home-page: https://geem-lab.github.io/overreact-guide/
License: MIT
Author: Felipe S. S. Schneider
Author-email: schneider.felipe@posgrad.ufsc.br
Requires-Python: >=3.8,<3.10
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
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: rich (>=10.12.0,<11.0.0); extra == "cli"
Requires-Dist: scipy (>=1.7.3,<2.0.0)
Requires-Dist: thermo (>=0.2.10,<0.3.0); extra == "solvents"
Project-URL: API documentation, https://geem-lab.github.io/overreact/overreact.html
Project-URL: Bug Tracker, https://github.com/geem-lab/overreact/issues
Project-URL: Citation, https://zenodo.org/badge/latestdoi/214332027
Project-URL: Documentation, https://geem-lab.github.io/overreact-guide/
Project-URL: Discussions, https://github.com/geem-lab/overreact/discussions
Project-URL: PyPI, https://pypi.org/project/overreact/
Project-URL: Repository, https://github.com/geem-lab/overreact
Description-Content-Type: text/markdown

[![DOI](https://zenodo.org/badge/214332027.svg)](https://zenodo.org/badge/latestdoi/214332027)
[![PyPI](https://img.shields.io/pypi/v/overreact)](https://pypi.org/project/overreact/)
[![build](https://github.com/geem-lab/overreact/actions/workflows/python-package.yml/badge.svg)](https://github.com/geem-lab/overreact/actions/workflows/python-package.yml)
[![codecov](https://codecov.io/gh/geem-lab/overreact/branch/main/graph/badge.svg?token=4WAVXCRXY8)](https://codecov.io/gh/geem-lab/overreact)
[![GitHub license](https://img.shields.io/github/license/geem-lab/overreact)](https://github.com/geem-lab/overreact/blob/main/LICENSE)

[![User guide](https://img.shields.io/badge/user%20guide-available-blue)](https://geem-lab.github.io/overreact-guide/)
[![GitHub Discussions](https://img.shields.io/github/discussions/geem-lab/overreact)](https://github.com/geem-lab/overreact/discussions)
[![GitHub issues](https://img.shields.io/github/issues-raw/geem-lab/overreact)](https://github.com/geem-lab/overreact/issues)
[![Made in Brazil 🇧🇷](https://img.shields.io/badge/made%20in-Brazil-009c3b)](https://pypi.org/project/overreact/)

<div align="center">
    <img alt="overreact" src="https://raw.githubusercontent.com/geem-lab/overreact-guide/master/logo.png" />
</div>

**overreact** is a **library** and a **command-line tool** for building 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)).

Take a look at the [**user guide**](https://geem-lab.github.io/overreact-guide/)
for more information on how to use **overreact**. Or check out the
[**API documentation**](https://geem-lab.github.io/overreact/overreact.html) for
a more detailed description of the application programming interface.

## Installation

**overreact** is a Python package, so you can easily install it with
[`pip`](https://pypi.org/project/pip/):

```bash
$ pip install "overreact[cli,fast]"
```

See the
[installation guide](https://geem-lab.github.io/overreact-guide/install.html)
for more details.

## Citing **overreact**

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

> F. S. S. Schneider and G. F. Caramori. _**geem-lab/overreact**: a tool for
> creating and analyzing microkinetic models built from computational chemistry
> data, v1.0.2_. **2021**.
> [DOI:10.5281/ZENODO.5643960](https://zenodo.org/badge/latestdoi/214332027).
> Freely available at: <<https://github.com/geem-lab/overreact>>.

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

```bibtex
@misc{overreact2021,
  howpublished = {\url{https://github.com/geem-lab/overreact}}
  year = {2021},
  author = {Schneider, F. S. S. and Caramori, G. F.},
  title = {
    \textbf{geem-lab/overreact}: a tool for creating and analyzing
    microkinetic models built from computational chemistry data, v1.0.2
  },
  doi = {10.5281/ZENODO.5643960},
  url = {https://zenodo.org/record/5643960},
  publisher = {Zenodo},
  copyright = {Open Access}
}
```

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

## License

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

## 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.

