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ReactionMechanismGenerator / RMG-database Public

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Add evaluateKinetics.py script to testing folder#117

Merged

nyee merged 16 commits intomasterReactionMechanismGenerator/RMG-database:masterfrom

leaveOneOutReactionMechanismGenerator/RMG-database:leaveOneOutCopy head branch name to clipboard

Jul 27, 2016

Conversation Commits16 (16)Checks Files changed

Merged

Add evaluateKinetics.py script to testing folder#117
nyee merged 16 commits intomasterfrom
leaveOneOut

Commits

Commits on Jul 22, 2016

Add the evaluateKinetics.py script to the testing folder
connie
committed
Gitignore kinetics evaluation folder
connie
committed
Get rid of try/except blocks top see what is goin on
connie
committed
Deleted missingGroups attribute. Updated such that this works on current rmg-py
connie
committed
Fix compareNIST function
connie
committed
Fix the obtainKineticsFamilyStatistics
connie
committed
Change node description to rate rule because that's what it is
connie
committed
Fix leaveOneOut test and add some time stamping for the leaveOneTest
connie
committed

Commits on Jul 26, 2016

Improve print statements and change script to test all families by default
connie
committed
Fix NIST reactions
connie
committed
More comment fixing in script
connie
committed
Add argument for performing leaveOneOutTest without averaging
connie
committed

Commits on Jul 27, 2016

Remove the cutoff argument for in analyzeForParity
connie
committed
Add an argument `pruneForExact` in compareNIST to return only exact RMG kinetics in parityData
connie
committed
Safer re.escape for finding depository using its label
connie
committed
Some fixed docstrings and lengthier explanations
connie
committed

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