diff --git a/rmgpy/tools/diffmodels.py b/rmgpy/tools/diffmodels.py index 51c927493e..e93609a77e 100644 --- a/rmgpy/tools/diffmodels.py +++ b/rmgpy/tools/diffmodels.py @@ -344,6 +344,23 @@ def execute(chemkin1, species_dict1, thermo1, chemkin2, species_dict2, thermo2, model1 = ReactionModel() model2 = ReactionModel() + # check if this is supposed to be comparing surface mechanisms + chemkin_gas1 = chemkin1.replace('.inp', '-gas.inp') + chemkin_surface1 = chemkin1.replace('.inp', '-surface.inp') + if not os.path.exists(chemkin1) and \ + os.path.exists(chemkin_surface1) and \ + os.path.exists(chemkin_gas1): + chemkin1 = chemkin_gas1 + kwargs['surface_path1'] = chemkin_surface1 + + chemkin_gas2 = chemkin2.replace('.inp', '-gas.inp') + chemkin_surface2 = chemkin2.replace('.inp', '-surface.inp') + if not os.path.exists(chemkin2) and \ + os.path.exists(chemkin_surface2) and \ + os.path.exists(chemkin_gas2): + chemkin2 = chemkin_gas2 + kwargs['surface_path2'] = chemkin_surface2 + try: surface_path1 = kwargs['surface_path1'] surface_path2 = kwargs['surface_path2'] diff --git a/test/regression/minimal_surface/input.py b/test/regression/minimal_surface/input.py index a2d8c101de..ddfea2dd87 100644 --- a/test/regression/minimal_surface/input.py +++ b/test/regression/minimal_surface/input.py @@ -110,7 +110,7 @@ units='si', generateOutputHTML=False, generatePlots=False, # Enable to make plots of core and edge size etc. But takes a lot of the total runtime! - saveEdgeSpecies=False, + saveEdgeSpecies=True, saveSimulationProfiles=False, ) generatedSpeciesConstraints(