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ReactionMechanismGenerator / RMG-Py Public

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Add carbene species constraint#1187

Merged

KEHANG merged 9 commits intomasterReactionMechanismGenerator/RMG-Py:masterfrom

carbene_constraintReactionMechanismGenerator/RMG-Py:carbene_constraintCopy head branch name to clipboard

Sep 7, 2017

Conversation Commits9 (9)Checks Files changed

Merged

Add carbene species constraint#1187
KEHANG merged 9 commits intomasterfrom
carbene_constraint

Commits

Commits on Sep 7, 2017

Add getSingletCarbeneCount method to Molecule class
mliu49
committed
Add unit test for getSingletCarbeneCount()
mliu49
committed
Add species constraint for maxSingletCarbenes
mliu49
committed
Add species constraint for maxCarbeneRadicals
mliu49
committed
Add unit tests for species constraints
mliu49
committed
Adjust spacing in commented input file
mliu49
committed
Add new species constraints to commented input file
mliu49
committed
Add new species constraints to user documentation
mliu49
committed
add comments for forbidden structure check process

KEHANG
authored and
mliu49
committed

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