Reaction Network (rxn_network) is a Python package for synthesis planning and predicting chemical reaction pathways in inorganic materials synthesis.
Installation
We recommend installing using pip:
pip install -U reaction-network
The package will then be installed under the name rxn_network. The Materials Project
API is not installed by default; to install it, run: pip install -U mp-api.
Note As of version 7.0 and beyond, the
reaction-networkpackage no longer usesgraph-tool. All network functionality is now implemented usingrustworkx. This means it is no longer required to complete any extra installations.
Tutorials
The examples folder contains two (2) demonstration notebooks:
- 1_enumerators.ipynb: how to enumerate reactions from a set of entries; running enumerators using jobflow
- 2_networks.ipynb: how to build reaction networks from a list of enumerators and entries; how to perform pathfinding to recommend balanced reaction pathways; running reaction network analysis using jobflow
Citation
If you use this code in your work, please consider citing the following paper (see
CITATION.bib):
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/
2 maintainers
Release files for reaction-network 8.3.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| reaction-network-8.3.0.tar.gz | 555.9 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| reaction_network-8.3.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 1.1 MB
Release files / reaction-network-8.3.0.tar.gz
| Download URL | reaction-network-8.3.0.tar.gz |
|---|---|
| Size | 555.9 kB |
| Tags | Source |
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Release files / reaction_network-8.3.0-py3-none-any.whl
| Download URL | reaction_network-8.3.0-py3-none-any.whl |
|---|---|
| Size | 577.9 kB |
| Tags | Python 3 |
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twine/5.0.0 CPython/3.9.18
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