Installation
pip install LMRRfactory
How to Use
import LMRRfactory
To apply LMR-R to all eligible pressure-dependent reactions in your input mech for which ab initio, reaction-specific, temperature-dependent third-body efficiencies are available in the LMRRfactory internal database:
LMRRfactory.makeYAML(mechInput="your_base_model.yaml", outputPath="folder/where/you/want/the/output/file/stored")
To apply ab initio LMR-R as described above AND apply "generic", temperature-independent third-body efficiencies to the remaining pressure-dependent reactions which lack an ab initio set in the database:
LMRRfactory.makeYAML(mechInput="your_base_model.yaml", outputPath="folder/where/you/want/the/output/file/stored", allPdep=True)
To apply LMR-R only to a single reaction (e.g. H + OH (+M) <=> H2O (+M)) and leave the rest of the input mechanism unchanged:
LMRRfactory.makeYAML(mechInput="your_base_model.yaml", outputPath="folder/where/you/want/the/output/file/stored", reaction=' H + OH (+M) <=> H2O (+M)')
To apply LMR-R only to a single reaction AND only provide that reaction with a single third-body efficiency of your choice, e.g. HE:
LMRRfactory.makeYAML(mechInput="your_base_model.yaml", outputPath="folder/where/you/want/the/output/file/stored", reaction=' H + OH (+M) <=> H2O (+M)', collider='HE')
Citation
If you use this tool, please cite:
@misc{LMRRfactory,
author = {Singal, Patrick J. and Burke, Michael P.},
title = {LMRRfactory: A Software Toolkit and Database for Implementing Mixture Rules at Scale},
year = {2025},
howpublished = {https://github.com/TheBurkeLab/LMRRfactory},
doi = {10.5281/zenodo.14649195}
}
Acknowledgement
The authors gratefully acknowledge support from the Department of Energy Gas Phase Chemical Physics program (DE-SC0019487).
1 maintainer
Release files for LMRRfactory 1.0.33
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
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| lmrrfactory-1.0.33.tar.gz | 14.8 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| lmrrfactory-1.0.33-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 28.8 kB
Release files / lmrrfactory-1.0.33.tar.gz
| Download URL | lmrrfactory-1.0.33.tar.gz |
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| Size | 14.8 kB |
| Tags | Source |
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Release files / lmrrfactory-1.0.33-py3-none-any.whl
| Download URL | lmrrfactory-1.0.33-py3-none-any.whl |
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| Size | 14.0 kB |
| Tags | Python 3 |
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