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Reaction-network is a Python package for predicting likely inorganic chemical reaction pathways using graph theory.

Project description

Reaction Network

Pytest Status Code Coverage

Reaction network (rxn-network) is a Python package for predicting chemical reaction pathways in solid-state materials synthesis using graph theory.

Installing rxn-network

The rxn-network package has several dependencies, most of which can be installed through PyPI. However, graph-tool must be installed through a more customized method; please see https://graph-tool.skewed.de/ for more details. We recommend the following installation procedure to create a new conda environment:

conda create -n gt python=3.9

And then install graph-tool through conda-forge:

conda install -c conda-forge graph-tool

To install an editable version of the rxn-network code, simply download (clone) the code from this repository, navigate to its directory in terminal, and then run the following command to install the requirements:

pip install -r requirements.txt

And then to finally install an editable version of the package:

pip install -e .

Demo

:warning: The demo notebook has not been updated for the new reaction network structure and is currently not operational :warning:

How to cite rxn-network

The following paper explains the methodology of the rxn-network package:

McDermott, M. J., Dwaraknath, S. S., and Persson, K. A. (2021). A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis. Nature Communications, 12(1). https://doi.org/10.1038/s41467-021-23339-x

Acknowledgements

This work was supported as part of GENESIS: A Next Generation Synthesis Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award Number DE-SC0019212.

Learn more about the GENESIS EFRC here: https://www.stonybrook.edu/genesis/

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