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