Grouping reactions in BEP relationships is no longer supported for Cantera YAML files - Githubissues

VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)

https://vlachosgroup.github.io/pMuTT/

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Grouping reactions in BEP relationships is no longer supported for Cantera YAML files #269

Closed wittregr closed 2 months ago

wittregr commented 2 months ago

Version of pMuTT 1.4.14

Describe the bug Original CTI/XML input files allowed reaction lists in the BEP section of the thermo.yaml file to be grouped. Such as: beps:

id: desorbAlkane slope: 0.75 intercept: "15.6799567911231 kcal/mol" direction: cleavage cleavage-reactions: ["r_0006 to r_0008", "r_0010"]

This must now be written without grouping. Such as: beps:

id: desorbAlkane slope: 0.75 intercept: "15.6799567911231 kcal/mol" direction: cleavage cleavage-reactions: ["r_0006", "r_0007", "r_0008", "r_0010"]