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ReactionMechanismGenerator / ARC Public

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Make Reaction atom_map a list of atom maps#718

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alongd wants to merge 9 commits intomainReactionMechanismGenerator/ARC:mainfrom atom_mapsReactionMechanismGenerator/ARC:atom_mapsCopy head branch name to clipboard

+427-436

Conversation Commits9 (9)Checks Files changed

Commits

Commits on Dec 5, 2023

Minor: Style modifications to AM driver
alongd
committed
Minor: Style modification in rmgdb tests
alongd
committed
Make Reaction atom_map a list of atom maps
alongd
committed
Tests: Adapt reaction and heuristics tests to reaction .atom_maps
alongd
committed
Adapted check_atom_map() in engine to the .atom_maps attribute change
alongd
committed
Extracted two specialized functions out of map_two_species()
alongd
committed
Consider all RMG reacctions when mapping in driver
alongd
committed
Run GCN for all atom maps
alongd
committed
Tests: Organised reaction tests of atom mapping into smaller unit tests
alongd
committed

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