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ReactionMechanismGenerator / RMG-database Public

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Fix trees#105

Merged

KEHANG merged 21 commits into

masterReactionMechanismGenerator/RMG-database:masterfrom

fixTreesReactionMechanismGenerator/RMG-database:fixTreesCopy head branch name to clipboard

Jun 15, 2016

Conversation Commits21 (21)Checks Files changed

Merged

Fix trees#105
KEHANG merged 21 commits into
masterfrom
fixTrees

Commits

Commits on Jun 15, 2016

Add unitTest for checking sibling relationship
nyee
committed
Removed all groups with a CS atomType
nyee
committed
Edit adjlist for every instance of (Cds-Cd) ligand in groups.py
nyee
committed
Move a few groups around in tree due to changes from last commit
nyee
committed
Fixes for siblings that should be child/parent in radical.py
nyee
committed
Add in groups with CS atomType
nyee
committed
Set references in training reaction to None instead of empty strings
nyee
committed
Fix parent/child siblings for Disprop family
nyee
committed
Fix Intra_RH_Add family labels
nyee
committed
More explictly define groups for Intra_R_Add families
nyee
committed
Fix sibling parent/child for intra_substitutionCS_isomerization
nyee
committed
Fix sibling parent/child relationships for H_Abstraction
nyee
committed
Fix sibling parent/child relationships for Cyclic_Ether_Formation
nyee
committed
Redefine one group in intra_H_migration to fix sibling parent/child bug
nyee
committed
Fix groups in R_Addition_Multiple_Bond
nyee
committed
Fix sibling child/parent bug for R_Addition_MultipleBond
nyee
committed
Clarify some groups in statmech to avoid sibling bug
nyee
committed
Moved four groups to fix sibling child/parent in statmech
nyee
committed
Move a groups to fix sibling bug in transport
nyee
committed
Add sibling check for transport, kinetic families, solvation, statmech and solvation
nyee
committed
Fix bug with sibling check
nyee
committed

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