Remove BEP descriptions for reaction IDs in OpenMKM CTI files.

VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)

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

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Remove BEP descriptions for reaction IDs in OpenMKM CTI files. #154

Closed jonlym closed 4 years ago

jonlym commented 4 years ago

Is your feature request related to a problem? Please describe. Currently, when pMuTT generates CTI files, it generates an ID for each reaction based on the name of the BEP relationship and its direction. This becomes more complicated to maintain and feedback from the group says this is confusing.

Describe the solution you'd like Use simple integers instead. This reduces complexity and readability.

jonlym commented 4 years ago

Added in commit 6cbaa8725dcdc010da97a31b557bd69a4a2b5cfa Added to pMuTT version 1.2.20 in commit 0dd092f96941a244e14a96ef2b4da896b79dfb41