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schneiderfelipe committed Oct 25, 2022
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<div align="center"> <p> <a href="https://pypi.org/project/overreact/" ><img
src="https://img.shields.io/pypi/v/overreact" alt="PyPI" /></a> <a
href="https://pypi.org/project/overreact/" ><img
src="https://img.shields.io/pypi/pyversions/overreact" alt="Python Versions"
/></a> <a
href="https://github.com/geem-lab/overreact/actions/workflows/python-package.yml"
><img
src="https://github.com/geem-lab/overreact/actions/workflows/python-package.yml/badge.svg"
alt="CI" /></a> <a href="https://codecov.io/gh/geem-lab/overreact" ><img
src="https://codecov.io/gh/geem-lab/overreact/branch/main/graph/badge.svg?token=4WAVXCRXY8"
alt="Coverage" /></a> <a
href="https://github.com/geem-lab/overreact/blob/main/LICENSE" ><img
src="https://img.shields.io/github/license/geem-lab/overreact" alt="License"
/></a> </p>

<p> <a href="https://geem-lab.github.io/overreact-guide/" ><img
src="https://img.shields.io/badge/user%20guide-available-blue" alt="User guide"
/></a> <a href="https://github.com/geem-lab/overreact/discussions" ><img
src="https://img.shields.io/github/discussions/geem-lab/overreact" alt="GitHub
Discussions" /></a> <a href="https://github.com/geem-lab/overreact/issues" ><img
src="https://img.shields.io/github/issues-raw/geem-lab/overreact" alt="GitHub
issues" /></a> </p>

<p> <a href="https://pepy.tech/project/overreact" ><img
src="https://pepy.tech/badge/overreact/month" alt="downloads/month" /></a> <a
href="https://pepy.tech/project/overreact" ><img
src="https://pepy.tech/badge/overreact" alt="total downloads" /></a> </p>

<p> <a href="https://doi.org/10.1002/jcc.26861" ><img
src="https://img.shields.io/badge/DOI-10.1002%2Fjcc.26861-blue" alt="DOI" /></a>
<a href="https://doi.org/10.5281/zenodo.5730603"><img
src="https://zenodo.org/badge/DOI/10.5281/zenodo.5730603.svg" alt="DOI" /></a> /p>

<p> <a href="https://github.com/geem-lab/overreact#funding" ><img
src="https://img.shields.io/badge/made%20in-Brazil-009c3b" alt="Made in Brazil
🇧🇷" /></a> </p> </div>

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

<div align="center">
<p>
<a href="https://pypi.org/project/overreact/" >
<img src="https://img.shields.io/pypi/v/overreact" alt="PyPI" />
</a>
<a href="https://pypi.org/project/overreact/" >
<img src="https://img.shields.io/pypi/pyversions/overreact" alt="Python Versions" />
</a>
<a href="https://github.com/geem-lab/overreact/actions/workflows/python-package.yml" />
<img src="https://github.com/geem-lab/overreact/actions/workflows/python-package.yml/badge.svg" alt="CI" />
</a>
<a href="https://codecov.io/gh/geem-lab/overreact" >
<img src="https://codecov.io/gh/geem-lab/overreact/branch/main/graph/badge.svg?token=4WAVXCRXY8" alt="Coverage" />
</a>
<a href="https://github.com/geem-lab/overreact/blob/main/LICENSE">
<img src="https://img.shields.io/github/license/geem-lab/overreact" alt="License" />
</a>
</p>
<p>
<a href="https://geem-lab.github.io/overreact-guide/">
<img src="https://img.shields.io/badge/user%20guide-available-blue" alt="User guide" />
</a>
<a href="https://github.com/geem-lab/overreact/discussions">
<img src="https://img.shields.io/github/discussions/geem-lab/overreact" alt="GitHub Discussions" />
</a>
<a href="https://github.com/geem-lab/overreact/issues">
<img src="https://img.shields.io/github/issues-raw/geem-lab/overreact" alt="GitHub issues" />
</a>
</p>
<p>
<a href="https://pepy.tech/project/overreact" >
<img src="https://pepy.tech/badge/overreact/month" alt="downloads/month" />
</a>
<a href="https://pepy.tech/project/overreact" >
<img src="https://pepy.tech/badge/overreact" alt="total downloads" />
</a>
</p>
<p>
<a href="https://doi.org/10.1002/jcc.26861" >
<img src="https://img.shields.io/badge/DOI-10.1002%2Fjcc.26861-blue" alt="DOI" />
</a>
<a href="https://doi.org/10.5281/zenodo.5730603">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.5730603.svg" alt="DOI" />
</a>
</p>
<p>
<a href="https://github.com/geem-lab/overreact#funding" >
<img src="https://img.shields.io/badge/made%20in-Brazil-009c3b" alt="Made in Brazil 🇧🇷" />
</a>
</p>
</div>

<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 homogeneous **microkinetic models** from **first-principles
calculations**:

```python
In [1]: from overreact import api
In [1]: from overreact import api # the api

In [2]: api.get_k("S -> E‡ -> S",
...: {"S": "data/ethane/B97-3c/staggered.out",
In [2]: api.get_k("S -> E‡ -> S", # your model
...: {"S": "data/ethane/B97-3c/staggered.out", # your data
...: "E‡": "data/ethane/B97-3c/eclipsed.out"})
Out[2]: array([8.16880917e+10])
Out[2]: array([8.16880917e+10]) # your results
```

The user specifies a set of
elementary reactions that are believed to be relevant for the overall chemical
phenomena. **overreact** offers a hopefully complete but simple environment for
hypothesis testing in first-principles chemical kinetics.

<details>
<summary style="cursor: pointer;">
🤔 What is <strong>microkinetic modeling</strong>?
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