Revamped training reaction ipython notebook #1373
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## master #1373 +/- ##
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+ Coverage 42.17% 42.18% +0.01%
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Files 172 172
Lines 28000 28005 +5
Branches 5500 5505 +5
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+ Hits 11809 11814 +5
- Misses 15398 15399 +1
+ Partials 793 792 -1
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mliu49
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Status: Ready for Review
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If you aren't aware you only merged in the first commit from #1370 |
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I changed the default value for |
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Ok, I honestly don't really remember, but I'll find out if I have to run the rules to training reactions script again. |
| for rxn in reactions: | ||
| for spec in (rxn.reactants + rxn.products): | ||
| for ex_spec_label in speciesDict: | ||
| ex_spec = speciesDict[ex_spec_label] | ||
| for ex_spec in species_dict.itervalues(): |
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| #!/usr/bin/env python | |||
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Since this file does not have a main() function that would get executed if you were to run this as a script, should we move this file to rmgpy/tools/ where code related to this is stored?
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I considered that, but also wanted to keep it close to the ipython notebook. I can move it if you think it would be better.
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| #!/usr/bin/env python | |||
Add new reactions to currently loaded depository for immediate use Remove excess line breaks when saving entries Update variable names and general formatting
Updated version of the convertKineticsLibraryToTrainingReactions notebook in RMG-database. Transferring it to RMG-Py to make it easier to keep up to date with RMG-Py. Most of the code in the notebook has been moved to a separate file to make the notebook more compact and user-friendly.
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@amarkpayne, this has been rebased and is ready to merge. |
amarkpayne
removed
the
Status: Ready for Review
This PR moves the
convertKineticsLibraryToTrainingReactions.ipynbnotebook from RMG-database to RMG-Py. This was done to make it easier to keep the script up to date with RMG-Py.The notebook was streamlined substantially by converting most of the code to functions and moving them into a separate file. New steps were also added to handle the common issue of having multiple matches and offer summary to review the reactions to be added.
Some improvements were also added to
KineticsFamily.saveTrainingReactionsto make it easier to use.This PR includes changes from ReactionMechanismGenerator/RMG-database#125 and ReactionMechanismGenerator/RMG-database#241.