Training reactions and polycyclic thermo scripts #93
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This script takes thermo libraries and fits new polycyclic groups from them. It saves the all of the polycyclic groups to the file `new_polycyclic.py`. This file can be used to overwrite the original polycyclics thermo groups file in `input/thermo/groups/polycyclic.py`. **IMPORTANT:** It averages any data that is found within the libraries, but will overwrite any old thermo data. If old data is trustworthy, this script must be modified Uncertainties for the groups are calculated as 2s, where s is the sample standard deviation
Specify the kinetics library name below and run the script. It automatically overwrites the training reactions files it needs to. Then you should commit those files. This script only trains safely. In other words, if a single match from an RMG family is found, a training reaction is created. Sometimes, there are no matches from RMG reaction families, or multiple matches. This indicates an error that requires manual fixing, and a printout is given in the script.
connie
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Feb 29, 2016
Training reactions and polycyclic thermo scripts
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Add ipython notebook scripts for:
These scripts are interactive and also show debugging data.