Add files for RMS CSTR liquid oxidation regression test

test/regression/RMS_CSTR_liquid_oxidation/input.py

@@ -0,0 +1,63 @@
+# Test liquid-phase simulation with reaction filtering and flux pruning
+# Also test adding multiple species in each iteration and imposing species constraints.
+
+database(
+    thermoLibraries=['primaryThermoLibrary'],
+    reactionLibraries=[],
+    seedMechanisms=[],
+    kineticsDepositories='default',
+    kineticsFamilies=['default', 'liquid_peroxide'],
+    kineticsEstimator='rate rules',
+)
+
+generatedSpeciesConstraints(
+    allowed=['input species'],
+    maximumRadicalElectrons=1,
+    maximumCarbonAtoms=5,
+    maximumOxygenAtoms=4,
+)
+
+species(
+    label='oxygen',
+    reactive=True,
+    structure=SMILES('[O][O]')
+)
+
+species(
+    label='pentane',
+    reactive=True,
+    structure=SMILES('CCCCC'),
+)
+
+constantTVLiquidReactor(
+    temperature=(600, 'K'),
+    initialConcentrations={
+        'pentane': (3.0e-3, 'mol/cm^3'),
+        'oxygen': (1.0e-4, 'mol/cm^3'),
+    },
+    residenceTime=(20, 's'),
+    terminationConversion={'pentane': 0.3},
+    terminationTime=(1000, 's'),
+)
+
+solvation(
+    solvent='pentane'
+)
+
+simulator(
+    atol=1e-16,
+    rtol=1e-8,
+)
+
+model(
+    toleranceMoveToCore=0.01,
+    toleranceKeepInEdge=0.001,
+    toleranceInterruptSimulation=1e8,
+    maximumEdgeSpecies=10000,
+    minCoreSizeForPrune=10,
+    minSpeciesExistIterationsForPrune=2,
+    maxNumObjsPerIter=3,
+    filterReactions=True,
+    maxNumSpecies=35,
+    saveEdgeSpecies=True,
+)

test/regression/RMS_CSTR_liquid_oxidation/regression_input.py

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+options(
+    title='RMS_CSTR_liquid_oxidation',
+    tolerance=0.1
+)
+
+observable(
+    label='pentane',
+    structure=SMILES('CCCCC')
+)
+
+species(
+    label='oxygen',
+    structure=SMILES('[O][O]'),
+)
+
+reactorSetups(
+    reactorTypes=['constantTVLiquidReactor'],
+    terminationTimes=([1e3], 's'),
+    initialMoleFractionsList=[{
+        'pentane': 0.9,
+        'oxygen': 0.1,
+    }],
+    residenceTimes=([20], 's'),
+    temperatures=([600], 'K'),
+    pressures=([1.0], 'bar'),
+)