Tests: SA as a subprocess

Author: alongd

tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3b/iteration_1/SAb/input.py

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+database(
+    thermoLibraries=['primaryThermoLibrary', 'BurkeH2O2', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'CBS_QB3_1dHR', 'primaryNS'],
+    reactionLibraries=['primaryH2O2', 'NOx2018', '2006_Joshi_OH_CO', 'CurranPentane', 'Klippenstein_Glarborg2016', 'C2H4+O_Klipp2017', 'FFCM1(-)', 'C2H2_init', 'Narayanaswamy', 'Mebel_C6H5_C2H2', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Fulvene_H'],
+    transportLibraries=['OneDMinN2', 'PrimaryTransportLibrary', 'NOx2018', 'GRI-Mech'],
+    seedMechanisms=[],
+    kineticsDepositories='default',
+    kineticsFamilies='default',
+    kineticsEstimator='rate rules',
+)
+
+species(
+    label='FA',
+    reactive=True,
+    structure=SMILES('OC=O'),
+)
+
+species(
+    label='N2',
+    reactive=False,
+    structure=SMILES('N#N'),
+)
+
+species(
+    label='O2',
+    reactive=True,
+    structure=SMILES('[O][O]'),
+)
+
+species(
+    label='OH',
+    reactive=True,
+    structure=SMILES('[OH]'),
+)
+
+species(
+    label='HO2',
+    reactive=True,
+    structure=SMILES('O[O]'),
+)
+
+species(
+    label='H',
+    reactive=True,
+    structure=SMILES('[H]'),
+)
+
+species(
+    label='H2',
+    reactive=True,
+    structure=SMILES('[H][H]'),
+)
+
+species(
+    label='CH3',
+    reactive=True,
+    structure=SMILES('[CH3]'),
+)
+
+species(
+    label='CO',
+    reactive=True,
+    structure=SMILES('[C-]#[O+]'),
+)
+
+species(
+    label='CO2',
+    reactive=True,
+    structure=SMILES('O=C=O'),
+)
+
+species(
+    label='HOCO',
+    reactive=True,
+    structure=SMILES('O[C]=O'),
+)
+
+species(
+    label='OCHO',
+    reactive=True,
+    structure=SMILES('[O]C=O'),
+)
+
+species(
+    label='CH2O',
+    reactive=True,
+    structure=SMILES('C=O'),
+)
+
+species(
+    label='HCO',
+    reactive=True,
+    structure=SMILES('[CH]=O'),
+)
+
+simpleReactor(
+    temperature=(500.0, 'K'),
+    pressure=(1.0, 'bar'),
+    initialMoleFractions={
+        'FA': 4.0,
+        'N2': 3.76,
+        'FA': 2.5,
+        'O2': 1.0,
+        'FA': 1.0,
+    },
+    terminationTime=(60.0, 's'),
+    nSims=12,
+)
+
+
+simpleReactor(
+    temperature=(500.0, 'K'),
+    pressure=(10.0, 'bar'),
+    initialMoleFractions={
+        'FA': 4.0,
+        'N2': 3.76,
+        'FA': 2.5,
+        'O2': 1.0,
+        'FA': 1.0,
+    },
+    terminationTime=(60.0, 's'),
+    nSims=12,
+)
+
+
+simpleReactor(
+    temperature=(500.0, 'K'),
+    pressure=(100.0, 'bar'),
+    initialMoleFractions={
+        'FA': 4.0,
+        'N2': 3.76,
+        'FA': 2.5,
+        'O2': 1.0,
+        'FA': 1.0,
+    },
+    terminationTime=(60.0, 's'),
+    nSims=12,
+)
+
+
+simpleReactor(
+    temperature=(1250.0, 'K'),
+    pressure=(1.0, 'bar'),
+    initialMoleFractions={
+        'FA': 4.0,
+        'N2': 3.76,
+        'FA': 2.5,
+        'O2': 1.0,
+        'FA': 1.0,
+    },
+    terminationTime=(60.0, 's'),
+    nSims=12,
+)
+
+
+simpleReactor(
+    temperature=(1250.0, 'K'),
+    pressure=(10.0, 'bar'),
+    initialMoleFractions={
+        'FA': 4.0,
+        'N2': 3.76,
+        'FA': 2.5,
+        'O2': 1.0,
+        'FA': 1.0,
+    },
+    terminationTime=(60.0, 's'),
+    nSims=12,
+)
+
+
+simpleReactor(
+    temperature=(1250.0, 'K'),
+    pressure=(100.0, 'bar'),
+    initialMoleFractions={
+        'FA': 4.0,
+        'N2': 3.76,
+        'FA': 2.5,
+        'O2': 1.0,
+        'FA': 1.0,
+    },
+    terminationTime=(60.0, 's'),
+    nSims=12,
+)
+
+
+simpleReactor(
+    temperature=(2000.0, 'K'),
+    pressure=(1.0, 'bar'),
+    initialMoleFractions={
+        'FA': 4.0,
+        'N2': 3.76,
+        'FA': 2.5,
+        'O2': 1.0,
+        'FA': 1.0,
+    },
+    terminationTime=(60.0, 's'),
+    nSims=12,
+)
+
+
+simpleReactor(
+    temperature=(2000.0, 'K'),
+    pressure=(10.0, 'bar'),
+    initialMoleFractions={
+        'FA': 4.0,
+        'N2': 3.76,
+        'FA': 2.5,
+        'O2': 1.0,
+        'FA': 1.0,
+    },
+    terminationTime=(60.0, 's'),
+    nSims=12,
+)
+
+
+simpleReactor(
+    temperature=(2000.0, 'K'),
+    pressure=(100.0, 'bar'),
+    initialMoleFractions={
+        'FA': 4.0,
+        'N2': 3.76,
+        'FA': 2.5,
+        'O2': 1.0,
+        'FA': 1.0,
+    },
+    terminationTime=(60.0, 's'),
+    nSims=12,
+)
+
+model(
+    toleranceMoveToCore=0.2,
+    toleranceInterruptSimulation=0.2,
+    filterReactions=True,
+    filterThreshold=100000000.0,
+    maxNumObjsPerIter=1,
+    terminateAtMaxObjects=False,
+)
+
+simulator(atol=1e-16, rtol=1e-08, sens_atol=1e-06, sens_rtol=0.0001)
+
+pressureDependence(
+    method='modified strong collision',
+    maximumGrainSize=(2.0, 'kJ/mol'),
+    minimumNumberOfGrains=250,
+    temperatures=(300, 2500, 'K', 10),
+    pressures=(0.1, 110, 'bar', 10),
+    interpolation=('Chebyshev', 6, 4),
+    maximumAtoms=16,
+)
+
+options(
+    name='Seed',
+    generateSeedEachIteration=True,
+    saveSeedToDatabase=False,
+    units='si',
+    generateOutputHTML=True,
+    generatePlots=False,
+    saveSimulationProfiles=True,
+    verboseComments=False,
+    saveEdgeSpecies=False,
+    keepIrreversible=False,
+    trimolecularProductReversible=True,
+    wallTime='00:00:00:00',
+    saveSeedModulus=-1,
+)
+
+generatedSpeciesConstraints(
+    allowed=['input species', 'seed mechanisms', 'reaction libraries'],
+    maximumCarbonAtoms=2,
+    maximumOxygenAtoms=4,
+    maximumNitrogenAtoms=0,
+    maximumSiliconAtoms=0,
+    maximumSulfurAtoms=0,
+    maximumHeavyAtoms=5,
+    maximumRadicalElectrons=1,
+    maximumSingletCarbenes=1,
+    maximumCarbeneRadicals=0,
+    allowSingletO2=True,
+)