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sevyharrisbjkreitz
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fix barrier on library reactions if they're surface being scaled from one metal to another
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rmgpy/rmg/model.py

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@@ -548,6 +548,10 @@ def make_new_reaction(self, forward, check_existing=True, generate_thermo=True,
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# correct barrier heights of estimated kinetics
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if isinstance(forward, (TemplateReaction, DepositoryReaction)): # i.e. not LibraryReaction
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forward.fix_barrier_height() # also converts ArrheniusEP to Arrhenius.
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elif isinstance(forward, LibraryReaction) and forward.is_surface_reaction():
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# do fix the library reaction barrier if this is scaled from another metal
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if any(['Binding energy corrected by LSR' in x.thermo.comment for x in forward.reactants + forward.products]):
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forward.fix_barrier_height()
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if self.pressure_dependence and forward.is_unimolecular():
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# If this is going to be run through pressure dependence code,

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