[Input] Add cti2yaml for converting CTI files to the new YAML format
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Ray Speth
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3 changed files with 1867 additions and 1 deletions
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interfaces/cython/cantera/cti2yaml.py
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1665
interfaces/cython/cantera/cti2yaml.py
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@ -4,7 +4,7 @@ import itertools
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from . import utilities
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import cantera as ct
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from cantera import ck2cti
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from cantera import ck2cti, cti2yaml
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def convertMech(inputFile, outName=None, **kwargs):
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@ -559,3 +559,202 @@ class CtmlConverterTest(utilities.CanteraTest):
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gas2 = ct.Solution(source=data_size_32kB)
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self.assertEqual(gas.n_reactions, gas2.n_reactions)
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class cti2yamlTest(utilities.CanteraTest):
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@classmethod
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def setUpClass(cls):
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super().setUpClass()
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cti2yaml.convert(pjoin(cls.cantera_data, 'gri30.cti'), 'gri30.yaml')
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def checkConversion(self, basename, cls=ct.Solution, ctiphases=(),
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yamlphases=(), **kwargs):
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ctiPhase = cls(basename + '.cti', phases=ctiphases, **kwargs)
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yamlPhase = cls(basename + '.yaml', phases=yamlphases, **kwargs)
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self.assertEqual(ctiPhase.element_names, yamlPhase.element_names)
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self.assertEqual(ctiPhase.species_names, yamlPhase.species_names)
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self.assertEqual(ctiPhase.n_reactions, yamlPhase.n_reactions)
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for C, Y in zip(ctiPhase.species(), yamlPhase.species()):
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self.assertEqual(C.composition, Y.composition)
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for i, (C, Y) in enumerate(zip(ctiPhase.reactions(),
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yamlPhase.reactions())):
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self.assertEqual(C.__class__, Y.__class__)
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self.assertEqual(C.reactants, Y.reactants)
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self.assertEqual(C.products, Y.products)
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self.assertEqual(C.duplicate, Y.duplicate)
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for i, sp in zip(range(ctiPhase.n_reactions), ctiPhase.kinetics_species_names):
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self.assertEqual(ctiPhase.reactant_stoich_coeff(sp, i),
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yamlPhase.reactant_stoich_coeff(sp, i))
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return ctiPhase, yamlPhase
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def checkThermo(self, ctiPhase, yamlPhase, temperatures, tol=1e-7):
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for T in temperatures:
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ctiPhase.TP = T, ct.one_atm
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yamlPhase.TP = T, ct.one_atm
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cp_cti = ctiPhase.partial_molar_cp
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cp_yaml = yamlPhase.partial_molar_cp
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h_cti = ctiPhase.partial_molar_enthalpies
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h_yaml = yamlPhase.partial_molar_enthalpies
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s_cti = ctiPhase.partial_molar_entropies
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s_yaml = yamlPhase.partial_molar_entropies
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self.assertNear(ctiPhase.density, yamlPhase.density)
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for i in range(ctiPhase.n_species):
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message = ' for species {0} at T = {1}'.format(i, T)
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self.assertNear(cp_cti[i], cp_yaml[i], tol, msg='cp'+message)
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self.assertNear(h_cti[i], h_yaml[i], tol, msg='h'+message)
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self.assertNear(s_cti[i], s_yaml[i], tol, msg='s'+message)
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def checkKinetics(self, ctiPhase, yamlPhase, temperatures, pressures, tol=1e-7):
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for T,P in itertools.product(temperatures, pressures):
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ctiPhase.TP = T, P
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yamlPhase.TP = T, P
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kf_cti = ctiPhase.forward_rate_constants
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kr_cti = ctiPhase.reverse_rate_constants
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kf_yaml = yamlPhase.forward_rate_constants
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kr_yaml = yamlPhase.reverse_rate_constants
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for i in range(yamlPhase.n_reactions):
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message = ' for reaction {0} at T = {1}, P = {2}'.format(i, T, P)
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self.assertNear(kf_cti[i], kf_yaml[i], rtol=tol, msg='kf '+message)
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self.assertNear(kr_cti[i], kr_yaml[i], rtol=tol, msg='kr '+message)
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def checkTransport(self, ctiPhase, yamlPhase, temperatures,
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model='mixture-averaged'):
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ctiPhase.transport_model = model
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yamlPhase.transport_model = model
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for T in temperatures:
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ctiPhase.TP = T, ct.one_atm
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yamlPhase.TP = T, ct.one_atm
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self.assertNear(ctiPhase.viscosity, yamlPhase.viscosity)
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self.assertNear(ctiPhase.thermal_conductivity,
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yamlPhase.thermal_conductivity)
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Dkm_cti = ctiPhase.mix_diff_coeffs
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Dkm_yaml = yamlPhase.mix_diff_coeffs
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for i in range(ctiPhase.n_species):
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message = 'dkm for species {0} at T = {1}'.format(i, T)
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self.assertNear(Dkm_cti[i], Dkm_yaml[i], msg=message)
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def test_gri30(self):
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ctiPhase, yamlPhase = self.checkConversion('gri30')
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X = {'O2': 0.3, 'H2': 0.1, 'CH4': 0.2, 'CO2': 0.4}
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ctiPhase.X = X
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yamlPhase.X = X
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self.checkThermo(ctiPhase, yamlPhase, [300, 500, 1300, 2000])
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self.checkKinetics(ctiPhase, yamlPhase, [900, 1800], [2e5, 20e5])
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self.checkTransport(ctiPhase, yamlPhase, [298, 1001, 2400])
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def test_pdep(self):
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cti2yaml.convert(pjoin(self.test_data_dir, 'pdep-test.cti'),
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'pdep-test.yaml')
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ctiPhase, yamlPhase = self.checkConversion('pdep-test')
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self.checkKinetics(ctiPhase, yamlPhase, [300, 1000, 2200],
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[100, ct.one_atm, 2e5, 2e6, 9.9e6])
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def test_ptcombust(self):
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cti2yaml.convert(pjoin(self.cantera_data, 'ptcombust.cti'),
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'ptcombust.yaml')
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ctiGas, yamlGas = self.checkConversion('ptcombust')
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ctiSurf, yamlSurf = self.checkConversion('ptcombust', ct.Interface,
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phaseid='Pt_surf', ctiphases=[ctiGas], yamlphases=[yamlGas])
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self.checkKinetics(ctiGas, yamlGas, [500, 1200], [1e4, 3e5])
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self.checkThermo(ctiSurf, yamlSurf, [400, 800, 1600])
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self.checkKinetics(ctiSurf, yamlSurf, [500, 1200], [1e4, 3e5])
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def test_sofc(self):
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cti2yaml.convert(pjoin(self.cantera_data, 'sofc.cti'), 'sofc.yaml')
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ctiGas, yamlGas = self.checkConversion('sofc')
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ctiMetal, yamlMetal = self.checkConversion('sofc', phaseid='metal')
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ctiOxide, yamlOxide = self.checkConversion('sofc', phaseid='oxide_bulk')
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ctiMSurf, yamlMSurf = self.checkConversion('sofc', ct.Interface,
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phaseid='metal_surface', ctiphases=[ctiGas, ctiMetal],
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yamlphases=[yamlGas, yamlMetal])
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ctiOSurf, yamlOSurf = self.checkConversion('sofc', ct.Interface,
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phaseid='oxide_surface', ctiphases=[ctiGas, ctiOxide],
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yamlphases=[yamlGas, yamlOxide])
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cti_tpb, yaml_tpb = self.checkConversion('sofc', ct.Interface,
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phaseid='tpb', ctiphases=[ctiMetal, ctiMSurf, ctiOSurf],
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yamlphases=[yamlMetal, yamlMSurf, yamlOSurf])
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self.checkThermo(ctiMSurf, yamlMSurf, [900, 1000, 1100])
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self.checkThermo(ctiOSurf, yamlOSurf, [900, 1000, 1100])
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ctiMetal.electric_potential = yamlMetal.electric_potential = 2
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self.checkKinetics(cti_tpb, yaml_tpb, [900, 1000, 1100], [1e5])
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ctiMetal.electric_potential = yamlMetal.electric_potential = 4
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self.checkKinetics(cti_tpb, yaml_tpb, [900, 1000, 1100], [1e5])
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def test_liquidvapor(self):
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cti2yaml.convert(pjoin(self.cantera_data, 'liquidvapor.cti'),
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'liquidvapor.yaml')
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for name in ['water', 'nitrogen', 'methane', 'hydrogen', 'oxygen',
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'hfc134a', 'carbondioxide', 'heptane']:
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ctiPhase, yamlPhase = self.checkConversion('liquidvapor', phaseid=name)
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self.checkThermo(ctiPhase, yamlPhase,
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[1.3 * ctiPhase.min_temp, 0.7 * ctiPhase.max_temp])
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def test_Redlich_Kwong_CO2(self):
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cti2yaml.convert(pjoin(self.test_data_dir, 'co2_RK_example.cti'),
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'co2_RK_example.yaml')
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ctiGas, yamlGas = self.checkConversion('co2_RK_example')
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for P in [1e5, 2e6, 1.3e7]:
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yamlGas.TP = ctiGas.TP = 300, P
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self.checkThermo(ctiGas, yamlGas, [300, 400, 500])
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def test_Redlich_Kwong_ndodecane(self):
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cti2yaml.convert(pjoin(self.cantera_data, 'nDodecane_Reitz.cti'),
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'nDodecane_Reitz.yaml')
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ctiGas, yamlGas = self.checkConversion('nDodecane_Reitz')
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self.checkThermo(ctiGas, yamlGas, [300, 400, 500])
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self.checkKinetics(ctiGas, yamlGas, [300, 500, 1300], [1e5, 2e6, 1.4e7],
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1e-6)
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def test_diamond(self):
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cti2yaml.convert(pjoin(self.cantera_data, 'diamond.cti'), 'diamond.yaml')
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ctiGas, yamlGas = self.checkConversion('diamond', phaseid='gas')
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ctiSolid, yamlSolid = self.checkConversion('diamond', phaseid='diamond')
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ctiSurf, yamlSurf = self.checkConversion('diamond',
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ct.Interface, phaseid='diamond_100', ctiphases=[ctiGas, ctiSolid],
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yamlphases=[yamlGas, yamlSolid])
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self.checkThermo(ctiSolid, yamlSolid, [300, 500])
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self.checkThermo(ctiSurf, yamlSurf, [330, 490])
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self.checkKinetics(ctiSurf, yamlSurf, [400, 800], [2e5])
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def test_lithium_ion_battery(self):
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cti2yaml.convert(pjoin(self.cantera_data, 'lithium_ion_battery.cti'),
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'lithium_ion_battery.yaml')
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name = 'lithium_ion_battery'
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ctiAnode, yamlAnode = self.checkConversion(name, phaseid='anode')
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ctiCathode, yamlCathode = self.checkConversion(name, phaseid='cathode')
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ctiMetal, yamlMetal = self.checkConversion(name, phaseid='electron')
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ctiElyt, yamlElyt = self.checkConversion(name, phaseid='electrolyte')
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ctiAnodeInt, yamlAnodeInt = self.checkConversion(name,
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phaseid='edge_anode_electrolyte',
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ctiphases=[ctiAnode, ctiMetal, ctiElyt],
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yamlphases=[yamlAnode, yamlMetal, yamlElyt])
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ctiCathodeInt, yamlCathodeInt = self.checkConversion(name,
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phaseid='edge_cathode_electrolyte',
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ctiphases=[ctiCathode, ctiMetal, ctiElyt],
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yamlphases=[yamlCathode, yamlMetal, yamlElyt])
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self.checkThermo(ctiAnode, yamlAnode, [300, 330])
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self.checkThermo(ctiCathode, yamlCathode, [300, 330])
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ctiAnode.X = yamlAnode.X = [0.7, 0.3]
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self.checkThermo(ctiAnode, yamlAnode, [300, 330])
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ctiCathode.X = yamlCathode.X = [0.2, 0.8]
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self.checkThermo(ctiCathode, yamlCathode, [300, 330])
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for phase in [ctiAnode, yamlAnode, ctiCathode, yamlCathode, ctiMetal,
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yamlMetal, ctiElyt, yamlElyt, ctiAnodeInt, yamlAnodeInt,
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ctiCathodeInt, yamlCathodeInt]:
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phase.TP = 300, 1e5
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ctiMetal.electric_potential = yamlMetal.electric_potential = 0
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ctiElyt.electric_potential = yamlElyt.electric_potential = 1.9
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self.checkKinetics(ctiAnodeInt, yamlAnodeInt, [300], [1e5])
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ctiMetal.electric_potential = yamlMetal.electric_potential = 2.2
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ctiElyt.electric_potential = yamlElyt.electric_potential = 0
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self.checkKinetics(ctiCathodeInt, yamlCathodeInt, [300], [1e5])
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@ -34,6 +34,8 @@ class CanteraTest(unittest.TestCase):
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cantera.add_directory(cls.test_work_dir)
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cls.test_data_dir = os.path.abspath(os.path.join(os.path.dirname(__file__), 'data'))
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cls.cantera_data = os.path.abspath(os.path.join(
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os.path.dirname(__file__), '..', 'data'))
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@classmethod
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def tearDownClass(cls):
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