diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index b89575992a..39de7696eb 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -723,7 +723,8 @@ def execute(self, **kwargs): # Run a raw simulation to get updated reaction system threshold values # Run with the same conditions as with pruning off if not resurrected: - reactionSystem.simulate( + try: + reactionSystem.simulate( coreSpecies = self.reactionModel.core.species, coreReactions = self.reactionModel.core.reactions, edgeSpecies = [], @@ -735,9 +736,16 @@ def execute(self, **kwargs): simulatorSettings = simulatorSettings, conditions = self.rmg_memories[index].get_cond() ) - self.updateReactionThresholdAndReactFlags( + except: + self.updateReactionThresholdAndReactFlags( + rxnSysUnimolecularThreshold = reactionSystem.unimolecularThreshold, + rxnSysBimolecularThreshold = reactionSystem.bimolecularThreshold, skipUpdate=True) + logging.warn('Reaction thresholds/flags for Reaction System {0} was not updated due to simulation failure'.format(index+1)) + else: + self.updateReactionThresholdAndReactFlags( rxnSysUnimolecularThreshold = reactionSystem.unimolecularThreshold, rxnSysBimolecularThreshold = reactionSystem.bimolecularThreshold) + else: self.updateReactionThresholdAndReactFlags( rxnSysUnimolecularThreshold = reactionSystem.unimolecularThreshold,