Remove filtering for liquid surface reactor as we currently don't hav…

…e a filtering threshold for surface reactions
ReactionMechanismGenerator · May 26, 2023 · fe52f1e · fe52f1e
1 parent c8e18c6
commit fe52f1e
Showing 1 changed file with 35 additions and 31 deletions.
diff --git a/test/regression/RMS_liquidSurface_ch4o2cat/input.py b/test/regression/RMS_liquidSurface_ch4o2cat/input.py
@@ -1,65 +1,70 @@
 # Data sources
 database(
-    thermoLibraries=['surfaceThermoPt111', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo'], # 'surfaceThermoPt' is the default. Thermo data is derived using bindingEnergies for other metals 
-    reactionLibraries = [('Surface/CPOX_Pt/Deutschmann2006_adjusted', False)], # when Ni is used change the library to Surface/Deutschmann_Ni 
-    seedMechanisms = [],
-    kineticsDepositories = ['training'],
-    kineticsFamilies = ['surface','default'],
-    kineticsEstimator = 'rate rules',
-
+    thermoLibraries=[
+        "surfaceThermoPt111",
+        "primaryThermoLibrary",
+        "thermo_DFT_CCSDTF12_BAC",
+        "DFT_QCI_thermo",
+    ],  # 'surfaceThermoPt' is the default. Thermo data is derived using bindingEnergies for other metals
+    reactionLibraries=[
+        ("Surface/CPOX_Pt/Deutschmann2006_adjusted", False)
+    ],  # when Ni is used change the library to Surface/Deutschmann_Ni
+    seedMechanisms=[],
+    kineticsDepositories=["training"],
+    kineticsFamilies=["surface", "default"],
+    kineticsEstimator="rate rules",
 )
 
-catalystProperties(
-    metal = 'Pt111'
-)
+catalystProperties(metal="Pt111")
 
 species(
-    label='CH4',
+    label="CH4",
     reactive=True,
     structure=SMILES("[CH4]"),
 )
 
 species(
-   label='O2',
-   reactive=True,
-   structure=adjacencyList(
-       """
+    label="O2",
+    reactive=True,
+    structure=adjacencyList(
+        """
 1 O u1 p2 c0 {2,S}
 2 O u1 p2 c0 {1,S}
-"""),
+"""
+    ),
 )
 
 species(
-    label='pentane',
+    label="pentane",
     reactive=False,
-    structure=SMILES('CCCCC'),
+    structure=SMILES("CCCCC"),
 )
 
 species(
-    label='vacantX',
+    label="vacantX",
     reactive=True,
     structure=adjacencyList("1 X u0"),
 )
 
 # Reaction systems
 liquidSurfaceReactor(
-    temperature=(600,'K'),
+    temperature=(600, "K"),
     initialConcentrations={
-        "CH4": (1.0e-4, 'mol/cm^3'),
-        "O2": (1.0e-4, 'mol/cm^3'),
-        "pentane": (3.0e-3, 'mol/cm^3'),
+        "CH4": (1.0e-4, "mol/cm^3"),
+        "O2": (1.0e-4, "mol/cm^3"),
+        "pentane": (3.0e-3, "mol/cm^3"),
     },
     initialSurfaceCoverages={
         "vacantX": 1.0,
     },
-    surfaceVolumeRatio=(1.e5, 'm^-1'),
-    terminationConversion = {"CH4": 0.99,},
-    terminationTime=(0.1, 's'),
+    surfaceVolumeRatio=(1.0e5, "m^-1"),
+    terminationConversion={
+        "CH4": 0.99,
+    },
+    terminationTime=(0.1, "s"),
 )
 
-solvation(
-    solvent='pentane'
-)
+solvation(solvent="pentane")
 
 simulator(
     atol=1e-18,
@@ -74,11 +79,10 @@
     minCoreSizeForPrune=10,
     minSpeciesExistIterationsForPrune=2,
     maxNumObjsPerIter=3,
-    filterReactions=True,
     maxNumSpecies=35,
 )
 
 options(
-    units='si',
+    units="si",
     saveEdgeSpecies=True,
 )