overreact 1.0.1

Create and analyze chemical microkinetic models built from computational chemistry data. 🧪📈🧑‍🔬

Welcome to overreact!

overreact is a library and a command-line tool for creating and analyzing microkinetic models. Data is parsed directly from computational chemistry output files thanks to cclib (see the list of supported programs).

Installation

overreact is a Python package, so you can easily install it with pip. See the installation instructions.

License

overreact is open-source, released under the permissive MIT license. See our LICENSE file.

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 format:

@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 (Federal University of Santa Catarina, Brazil), and was partially funded by the Brazilian National Council for Scientific and Technological Development (CNPq), grant number 140485/2017-1.