5d26a264f4
Each section of the input file should end with 'END'. Other utilities that work with these files don't always require this, so we allow unterminated sections if the '--permissive' flag is used, otherwise these are considered errors.
259 lines
11 KiB
Python
259 lines
11 KiB
Python
import os
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import unittest
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import numpy as np
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import itertools
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import ck2cti
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import utilities
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import Cantera as ct
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def convertMech(inputFile, outName=None, **kwargs):
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if os.path.exists(outName):
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os.remove(outName)
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parser = ck2cti.Parser()
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parser.convertMech(inputFile, outName=outName, **kwargs)
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class chemkinConverterTest(utilities.CanteraTest):
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def checkConversion(self, refFile, testFile):
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ref = ct.IdealGasMix(refFile)
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gas = ct.IdealGasMix(testFile)
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self.assertEqual(ref.elementNames(), gas.elementNames())
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self.assertEqual(ref.speciesNames(), gas.speciesNames())
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coeffs_ref = ref.reactantStoichCoeffs()
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coeffs_gas = gas.reactantStoichCoeffs()
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self.assertEqual(coeffs_gas.shape, coeffs_ref.shape)
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self.assertTrue((coeffs_gas == coeffs_ref).all())
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compositionA = [[ref.nAtoms(i,j) for j in range(ref.nElements())]
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for i in range(ref.nSpecies())]
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compositionB = [[gas.nAtoms(i,j) for j in range(gas.nElements())]
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for i in range(gas.nSpecies())]
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self.assertEqual(compositionA, compositionB)
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return ref, gas
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def checkThermo(self, ref, gas, temperatures):
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for T in temperatures:
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ref.set(T=T, P=ct.OneAtm)
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gas.set(T=T, P=ct.OneAtm)
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ref_cp = ref.cp_R()
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gas_cp = gas.cp_R()
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ref_h = ref.enthalpies_RT()
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gas_h = gas.enthalpies_RT()
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ref_s = ref.entropies_R()
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gas_s = gas.entropies_R()
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for i in range(gas.nSpecies()):
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message = ' for species {0} at T = {1}'.format(i, T)
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self.assertNear(ref_cp[i], gas_cp[i], 1e-7, msg='cp'+message)
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self.assertNear(ref_h[i], gas_h[i], 1e-7, msg='h'+message)
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self.assertNear(ref_s[i], gas_s[i], 1e-7, msg='s'+message)
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def checkKinetics(self, ref, gas, temperatures, pressures, tol=1e-8):
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for T,P in itertools.product(temperatures, pressures):
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ref.set(T=T, P=P)
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gas.set(T=T, P=P)
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ref_kf = ref.fwdRateConstants()
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ref_kr = ref.revRateConstants()
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gas_kf = gas.fwdRateConstants()
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gas_kr = gas.revRateConstants()
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for i in range(gas.nReactions()):
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message = ' for reaction {0} at T = {1}, P = {2}'.format(i, T, P)
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self.assertNear(ref_kf[i], gas_kf[i], rtol=tol, msg='kf '+message)
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self.assertNear(ref_kr[i], gas_kr[i], rtol=tol, msg='kr '+message)
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def test_gri30(self):
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convertMech('../../data/inputs/gri30.inp',
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transportFile='../../data/transport/gri30_tran.dat',
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outName='gri30_test.cti', quiet=True)
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ref, gas = self.checkConversion('gri30.xml', 'gri30_test.cti')
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self.checkKinetics(ref, gas, [300, 1500], [5e3, 1e5, 2e6])
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def test_soot(self):
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convertMech('../data/soot.inp',
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thermoFile='../data/soot-therm.dat',
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outName='soot_test.cti', quiet=True)
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ref, gas = self.checkConversion('../data/soot.xml', 'soot_test.cti')
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self.checkThermo(ref, gas, [300, 1100])
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self.checkKinetics(ref, gas, [300, 1100], [5e3, 1e5, 2e6])
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def test_pdep(self):
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convertMech('../data/pdep-test.inp',
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outName='pdep_test.cti', quiet=True)
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ref, gas = self.checkConversion('../data/pdep-test.xml', 'pdep_test.cti')
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self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
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def test_missingElement(self):
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self.assertRaises(ck2cti.InputParseError,
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lambda: convertMech('../data/h2o2_missingElement.inp',
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outName='h2o2_missingElement.cti',
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quiet=True))
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def test_missingThermo(self):
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self.assertRaises(ck2cti.InputParseError,
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lambda: convertMech('../data/h2o2_missingThermo.inp',
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outName='h2o2_missingThermo.cti',
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quiet=True))
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def test_pathologicalSpeciesNames(self):
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convertMech('../data/species-names.inp',
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outName='species-names.cti', quiet=True)
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gas = ct.IdealGasMix('species-names.cti')
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self.assertEqual(gas.nSpecies(), 3)
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self.assertEqual(gas.speciesName(0), '(Parens)')
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self.assertEqual(gas.speciesName(1), '@#$%^-2')
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self.assertEqual(gas.speciesName(2), '[xy2]*{.}')
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self.assertEqual(gas.nReactions(), 2)
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nu = gas.productStoichCoeffs() - gas.reactantStoichCoeffs()
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self.assertEqual(list(nu[:,0]), [-1, -1, 2])
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self.assertEqual(list(nu[:,1]), [-2, 3, -1])
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def test_unterminatedSections(self):
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self.assertRaises(ck2cti.InputParseError,
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lambda: convertMech('../data/unterminated-sections.inp',
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outName='unterminated-sections.cti',
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quiet=True))
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convertMech('../data/unterminated-sections.inp',
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outName='unterminated-sections.cti',
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quiet=True, permissive=True)
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gas = ct.IdealGasMix('unterminated-sections.cti')
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self.assertEqual(gas.nSpecies(), 3)
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self.assertEqual(gas.nReactions(), 2)
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def test_nasa9(self):
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convertMech('../data/nasa9-test.inp',
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thermoFile='../data/nasa9-test-therm.dat',
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outName='nasa9_test.cti', quiet=True)
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ref, gas = self.checkConversion('../data/nasa9-test.xml',
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'nasa9_test.cti')
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self.checkThermo(ref, gas, [300, 500, 1200, 5000])
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def test_sri_falloff(self):
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convertMech('../data/sri-falloff.inp',
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thermoFile='../data/dummy-thermo.dat',
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outName='sri-falloff.cti', quiet=True)
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ref, gas = self.checkConversion('../data/sri-falloff.xml',
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'sri-falloff.cti')
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self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
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def test_chemically_activated(self):
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name = 'chemically-activated-reaction'
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convertMech('../data/{0}.inp'.format(name),
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outName='{0}.cti'.format(name), quiet=True)
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ref, gas = self.checkConversion('../data/{0}.xml'.format(name),
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'{0}.cti'.format(name))
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self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6, 1e7])
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def test_explicit_third_bodies(self):
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convertMech('../data/explicit-third-bodies.inp',
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thermoFile='../data/dummy-thermo.dat',
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outName='explicit-third-bodies.cti', quiet=True)
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ref, gas = self.checkConversion('explicit-third-bodies.cti',
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'../data/explicit-third-bodies.xml')
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self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
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def test_explicit_reverse_rate(self):
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convertMech('../data/explicit-reverse-rate.inp',
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thermoFile='../data/dummy-thermo.dat',
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outName='explicit-reverse-rate.cti', quiet=True)
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ref, gas = self.checkConversion('../data/explicit-reverse-rate.xml',
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'explicit-reverse-rate.cti')
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self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
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# Reactions with explicit reverse rate constants are transformed into
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# two irreversible reactions with reactants and products swapped.
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Rr = gas.revRateConstants()
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self.assertEqual(Rr[0], 0.0)
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self.assertEqual(Rr[1], 0.0)
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Rstoich = gas.reactantStoichCoeffs()
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Pstoich = gas.productStoichCoeffs()
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self.assertEqual(list(Rstoich[:,0]), list(Pstoich[:,1]))
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self.assertEqual(list(Rstoich[:,1]), list(Pstoich[:,0]))
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def test_explicit_forward_order(self):
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convertMech('../data/explicit-forward-order.inp',
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thermoFile='../data/dummy-thermo.dat',
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outName='explicit-forward-order.cti', quiet=True)
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ref, gas = self.checkConversion('../data/explicit-forward-order.xml',
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'explicit-forward-order.cti')
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self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
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def test_reaction_units(self):
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convertMech('../data/units-default.inp',
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thermoFile='../data/dummy-thermo.dat',
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outName='units-default.cti', quiet=True)
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convertMech('../data/units-custom.inp',
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thermoFile='../data/dummy-thermo.dat',
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outName='units-custom.cti', quiet=True)
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default, custom = self.checkConversion('units-default.cti',
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'units-custom.cti')
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self.checkKinetics(default, custom,
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[300, 800, 1450, 2800], [5e3, 1e5, 2e6], 1e-7)
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def test_transport_normal(self):
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convertMech('../../data/inputs/h2o2.inp',
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transportFile='../../data/transport/gri30_tran.dat',
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outName='h2o2_transport_normal.cti', quiet=True)
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gas = ct.IdealGasMix('h2o2_transport_normal.cti')
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gas.set(X='H2:1.0, O2:1.0', T=300, P=101325)
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self.assertAlmostEqual(gas.thermalConductivity(), 0.07663, 4)
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def test_transport_embedded(self):
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convertMech('../data/with-transport.inp',
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outName='with-transport.cti', quiet=True)
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gas = ct.IdealGasMix('with-transport.cti')
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gas.set(X=[0.2, 0.3, 0.5])
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D = gas.mixDiffCoeffs()
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for d in D:
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self.assertTrue(d > 0.0)
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def test_transport_missing_species(self):
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def convert():
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convertMech('../../data/inputs/h2o2.inp',
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transportFile='../data/h2o2-missing-species-tran.dat',
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outName='h2o2_transport_missing_species.cti',
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quiet=True)
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self.assertRaises(ck2cti.InputParseError, convert)
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def test_transport_duplicate_species(self):
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def convert():
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convertMech('../../data/inputs/h2o2.inp',
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transportFile='../data/h2o2-duplicate-species-tran.dat',
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outName='h2o2_transport_duplicate_species.cti',
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quiet=True)
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# This should fail
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self.assertRaises(ck2cti.InputParseError, convert)
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# This should succeed
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convertMech('../../data/inputs/h2o2.inp',
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transportFile='../data/h2o2-duplicate-species-tran.dat',
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outName='h2o2_transport_duplicate_species.cti',
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quiet=True,
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permissive=True)
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def test_transport_bad_geometry(self):
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def convert():
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convertMech('../../data/inputs/h2o2.inp',
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transportFile='../data/h2o2-bad-geometry-tran.dat',
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outName='h2o2_transport_bad_geometry.cti',
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quiet=True)
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self.assertRaises(ck2cti.InputParseError, convert)
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