overreact 1.0.2

📈 Create and analyze chemical microkinetic models built from computational chemistry data

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

Take a look at the user guide for more information on how to use overreact. Or check out the API documentation for a more detailed description of the application programming interface.

Installation

overreact is a Python package, so you can easily install it with pip:

$ pip install "overreact[cli,fast]"

See the installation guide 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. Freely available at: <https://github.com/geem-lab/overreact>.

Here's the reference in BibTeX format:

@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.

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.