alongd commented 1 year ago

This PR solves a bug where ARC got stuck when a reaction had two identical reactants or two identical products. The issue was traced to the function mapping.map_arc_rmg_species(), where a very simple fix was added

Tests were added to Reaction.get_reactants_and_products(), mapping.map_arc_rmg_species(), heuristics.react(), and heuristics_for_h_abstraction

codecov[bot] commented 1 year ago

Codecov Report

Merging #590 (3df892b) into main (3df892b) will not change coverage. The diff coverage is n/a.

:exclamation: Current head 3df892b differs from pull request most recent head e646609. Consider uploading reports for the commit e646609 to get more accurate results

@@           Coverage Diff           @@
##             main     #590   +/-   ##
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  Coverage   71.40%   71.40%           
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  Files          93       93           
  Lines       25073    25073           
  Branches     5334     5334           
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  Hits        17903    17903           
  Misses       5841     5841           
  Partials     1329     1329

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kfir4444 commented 1 year ago

@alongd can you rebase so this can pass CI?

ReactionMechanismGenerator / ARC

Allow heuristics TS generation for reactions with isomorphic reactants or products #590

Codecov Report