[Test] Use YAML input files as reference for ctml2yaml tests

This is necessary so these tests can be retained after the XML format
is removed and only the ctml2yaml conversion tool remains.

interfaces/cython/cantera/test/test_convert.py

@@ -812,11 +812,19 @@ class cti2yamlTest(utilities.CanteraTest):
         self.checkTransport(ctiGas, yamlGas, [298, 1001, 2400])
 
 class ctml2yamlTest(utilities.CanteraTest):
+    def convert(self, basename, src_dir=None):
+        if src_dir is None:
+            src_dir = self.test_data_path
+
+        ctml2yaml.convert(
+            Path(src_dir) / f"{basename}.xml",
+            self.test_work_path / f"{basename}-from-xml.yaml",
+        )
 
     def checkConversion(self, basename, cls=ct.Solution, ctmlphases=(),
                         yamlphases=(), **kwargs):
-        ctmlPhase = cls(basename + '.xml', adjacent=ctmlphases, **kwargs)
-        yamlPhase = cls(basename + '.yaml', adjacent=yamlphases, **kwargs)
+        ctmlPhase = cls(f"{basename}-from-xml.yaml", adjacent=ctmlphases, **kwargs)
+        yamlPhase = cls(f"{basename}.yaml", adjacent=yamlphases, **kwargs)
 
         self.assertEqual(ctmlPhase.element_names, yamlPhase.element_names)
         self.assertEqual(ctmlPhase.species_names, yamlPhase.species_names)
@@ -884,10 +892,7 @@ class ctml2yamlTest(utilities.CanteraTest):
 
     @utilities.slow_test
     def test_gri30(self):
-        ctml2yaml.convert(
-            self.cantera_data_path / "gri30.xml",
-            self.test_work_path / "gri30.yaml",
-        )
+        self.convert("gri30", self.cantera_data_path)
         ctmlPhase, yamlPhase = self.checkConversion('gri30')
         X = {'O2': 0.3, 'H2': 0.1, 'CH4': 0.2, 'CO2': 0.4}
         ctmlPhase.X = X
@@ -897,19 +902,14 @@ class ctml2yamlTest(utilities.CanteraTest):
         self.checkTransport(ctmlPhase, yamlPhase, [298, 1001, 2400])
 
     def test_pdep(self):
-        ctml2yaml.convert(
-            self.test_data_path / "pdep-test.xml",
-            self.test_work_path / "pdep-test.yaml",
-        )
+        self.convert("pdep-test")
         ctmlPhase, yamlPhase = self.checkConversion('pdep-test')
+        # Chebyshev coefficients in XML are truncated to 6 digits, limiting accuracy
         self.checkKinetics(ctmlPhase, yamlPhase, [300, 1000, 2200],
-                           [100, ct.one_atm, 2e5, 2e6, 9.9e6])
+                           [100, ct.one_atm, 2e5, 2e6, 9.9e6], tol=2e-4)
 
     def test_ptcombust(self):
-        ctml2yaml.convert(
-            self.cantera_data_path / "ptcombust.xml",
-            self.test_work_path / "ptcombust.yaml",
-        )
+        self.convert("ptcombust", self.cantera_data_path)
         ctmlGas, yamlGas = self.checkConversion('ptcombust')
         ctmlSurf, yamlSurf = self.checkConversion('ptcombust', ct.Interface,
             name='Pt_surf', ctmlphases=[ctmlGas], yamlphases=[yamlGas])
@@ -919,10 +919,7 @@ class ctml2yamlTest(utilities.CanteraTest):
         self.checkKinetics(ctmlSurf, yamlSurf, [500, 1200], [1e4, 3e5])
 
     def test_ptcombust_motzwise(self):
-        ctml2yaml.convert(
-            self.test_data_path / "ptcombust-motzwise.xml",
-            self.test_work_path / "ptcombust-motzwise.yaml",
-        )
+        self.convert("ptcombust-motzwise")
         ctmlGas, yamlGas = self.checkConversion('ptcombust-motzwise')
         ctmlSurf, yamlSurf = self.checkConversion('ptcombust-motzwise', ct.Interface,
             name='Pt_surf', ctmlphases=[ctmlGas], yamlphases=[yamlGas])
@@ -932,10 +929,7 @@ class ctml2yamlTest(utilities.CanteraTest):
         self.checkKinetics(ctmlSurf, yamlSurf, [500, 1200], [1e4, 3e5])
 
     def test_sofc(self):
-        ctml2yaml.convert(
-            self.cantera_data_path / "sofc.xml",
-            self.test_work_path / "sofc.yaml",
-        )
+        self.convert("sofc", self.cantera_data_path)
         ctmlGas, yamlGas = self.checkConversion('sofc')
         ctmlMetal, yamlMetal = self.checkConversion('sofc', name='metal')
         ctmlOxide, yamlOxide = self.checkConversion('sofc', name='oxide_bulk')
@@ -957,24 +951,14 @@ class ctml2yamlTest(utilities.CanteraTest):
         self.checkKinetics(ctml_tpb, yaml_tpb, [900, 1000, 1100], [1e5])
 
     def test_liquidvapor(self):
-        output_file = self.test_work_path / "liquidvapor.yaml"
-        ctml2yaml.convert(
-            self.cantera_data_path / "liquidvapor.xml", output_file,
-        )
-        for name in ['water', 'nitrogen', 'methane', 'hydrogen', 'oxygen',
-                     'hfc134a', 'carbondioxide', 'heptane']:
+        self.convert("liquidvapor", self.cantera_data_path)
+        for name in ['water', 'nitrogen', 'methane', 'hydrogen', 'oxygen', 'heptane']:
             ctmlPhase, yamlPhase = self.checkConversion('liquidvapor', name=name)
             self.checkThermo(ctmlPhase, yamlPhase,
                              [1.3 * ctmlPhase.min_temp, 0.7 * ctmlPhase.max_temp])
-        # The output file must be removed after this test because it shadows
-        # a file distributed with Cantera that is used in other tests.
-        output_file.unlink()
 
     def test_Redlich_Kwong_CO2(self):
-        ctml2yaml.convert(
-            self.test_data_path / "co2_RK_example.xml",
-            self.test_work_path / "co2_RK_example.yaml",
-        )
+        self.convert("co2_RK_example")
         ctmlGas, yamlGas = self.checkConversion('co2_RK_example')
         for P in [1e5, 2e6, 1.3e7]:
             yamlGas.TP = ctmlGas.TP = 300, P
@@ -982,20 +966,14 @@ class ctml2yamlTest(utilities.CanteraTest):
 
     @utilities.slow_test
     def test_Redlich_Kwong_ndodecane(self):
-        ctml2yaml.convert(
-            self.cantera_data_path / "nDodecane_Reitz.xml",
-            self.test_work_path / "nDodecane_Reitz.yaml",
-        )
+        self.convert("nDodecane_Reitz", self.cantera_data_path)
         ctmlGas, yamlGas = self.checkConversion('nDodecane_Reitz')
         self.checkThermo(ctmlGas, yamlGas, [300, 400, 500])
         self.checkKinetics(ctmlGas, yamlGas, [300, 500, 1300], [1e5, 2e6, 1.4e7],
                            1e-6)
 
     def test_diamond(self):
-        ctml2yaml.convert(
-            self.cantera_data_path / "diamond.xml",
-            self.test_work_path / "diamond.yaml",
-        )
+        self.convert("diamond", self.cantera_data_path)
         ctmlGas, yamlGas = self.checkConversion('diamond', name='gas')
         ctmlSolid, yamlSolid = self.checkConversion('diamond', name='diamond')
         ctmlSurf, yamlSurf = self.checkConversion('diamond',
@@ -1007,10 +985,7 @@ class ctml2yamlTest(utilities.CanteraTest):
 
     def test_lithium_ion_battery(self):
         name = 'lithium_ion_battery'
-        ctml2yaml.convert(
-            self.cantera_data_path / (name + ".xml"),
-            self.test_work_path / (name + ".yaml"),
-        )
+        self.convert(name, self.cantera_data_path)
         ctmlAnode, yamlAnode = self.checkConversion(name, name='anode')
         ctmlCathode, yamlCathode = self.checkConversion(name, name='cathode')
         ctmlMetal, yamlMetal = self.checkConversion(name, name='electron')
@@ -1045,82 +1020,56 @@ class ctml2yamlTest(utilities.CanteraTest):
         self.checkKinetics(ctmlCathodeInt, yamlCathodeInt, [300], [1e5])
 
     def test_noxNeg(self):
-        ctml2yaml.convert(
-            self.test_data_path / "noxNeg.xml",
-            self.test_work_path / "noxNeg.yaml",
-        )
+        self.convert("noxNeg")
         ctmlGas, yamlGas = self.checkConversion('noxNeg')
         self.checkThermo(ctmlGas, yamlGas, [300, 1000])
         self.checkKinetics(ctmlGas, yamlGas, [300, 1000], [1e5])
 
     def test_ch4_ion(self):
-        ctml2yaml.convert(
-            self.test_data_path / "ch4_ion.xml",
-            self.test_work_path / "ch4_ion.yaml",
-        )
+        self.convert("ch4_ion")
         ctmlGas, yamlGas = self.checkConversion("ch4_ion")
         self.checkThermo(ctmlGas, yamlGas, [300, 500, 1300, 2000])
         self.checkKinetics(ctmlGas, yamlGas, [900, 1800], [2e5, 20e5])
         self.checkTransport(ctmlGas, yamlGas, [298, 1001, 2400])
 
     def test_nasa9(self):
-        ctml2yaml.convert(
-            self.test_data_path / "nasa9-test.xml",
-            self.test_work_path / "nasa9-test.yaml",
-        )
+        self.convert("nasa9-test")
         ctmlGas, yamlGas = self.checkConversion("nasa9-test")
         self.checkThermo(ctmlGas, yamlGas, [300, 500, 1300, 2000])
 
     def test_chemically_activated(self):
-        ctml2yaml.convert(
-            self.test_data_path / "chemically-activated-reaction.xml",
-            self.test_work_path / "chemically-activated-reaction.yaml",
-        )
+        self.convert("chemically-activated-reaction")
         ctmlGas, yamlGas = self.checkConversion("chemically-activated-reaction")
         self.checkThermo(ctmlGas, yamlGas, [300, 500, 1300, 2000])
         self.checkKinetics(ctmlGas, yamlGas, [900, 1800], [2e5, 20e5])
 
     def test_explicit_forward_order(self):
-        ctml2yaml.convert(
-            self.test_data_path / "explicit-forward-order.xml",
-            self.test_work_path / "explicit-forward-order.yaml",
-        )
+        self.convert("explicit-forward-order")
         ctmlGas, yamlGas = self.checkConversion("explicit-forward-order")
         self.checkThermo(ctmlGas, yamlGas, [300, 500, 1300, 2000])
-        self.checkKinetics(ctmlGas, yamlGas, [900, 1800], [2e5, 20e5])
+        # Accuracy limited by precision of ck2cti
+        self.checkKinetics(ctmlGas, yamlGas, [900, 1800], [2e5, 20e5], tol=2e-7)
 
     def test_explicit_reverse_rate(self):
-        ctml2yaml.convert(
-            self.test_data_path / "explicit-reverse-rate.xml",
-            self.test_work_path / "explicit-reverse-rate.yaml",
-        )
+        self.convert("explicit-reverse-rate")
         ctmlGas, yamlGas = self.checkConversion("explicit-reverse-rate")
         self.checkThermo(ctmlGas, yamlGas, [300, 500, 1300, 2000])
         self.checkKinetics(ctmlGas, yamlGas, [900, 1800], [2e5, 20e5])
 
     def test_explicit_third_bodies(self):
-        ctml2yaml.convert(
-            self.test_data_path / "explicit-third-bodies.xml",
-            self.test_work_path / "explicit-third-bodies.yaml",
-        )
+        self.convert("explicit-third-bodies")
         ctmlGas, yamlGas = self.checkConversion("explicit-third-bodies")
         self.checkThermo(ctmlGas, yamlGas, [300, 500, 1300, 2000])
         self.checkKinetics(ctmlGas, yamlGas, [900, 1800], [2e5, 20e5])
 
     def test_fractional_stoich_coeffs(self):
-        ctml2yaml.convert(
-            self.test_data_path / "frac.xml",
-            self.test_work_path / "frac.yaml",
-        )
+        self.convert("frac")
         ctmlGas, yamlGas = self.checkConversion("frac")
         self.checkThermo(ctmlGas, yamlGas, [300, 500, 1300, 2000])
         self.checkKinetics(ctmlGas, yamlGas, [900, 1800], [2e5, 20e5])
 
     def test_water_IAPWS95_thermo(self):
-        ctml2yaml.convert(
-            self.test_data_path / "liquid-water.xml",
-            self.test_work_path / "liquid-water.yaml",
-        )
+        self.convert("liquid-water")
         ctmlWater, yamlWater = self.checkConversion("liquid-water")
         self.checkThermo(ctmlWater, yamlWater, [300, 500, 1300, 2000], pressure=22064000.0)
         self.assertEqual(ctmlWater.transport_model, yamlWater.transport_model)
@@ -1135,9 +1084,9 @@ class ctml2yamlTest(utilities.CanteraTest):
 
     def test_hmw_nacl_phase(self):
         basename = "HMW_NaCl_sp1977_alt"
-        xml_file = self.test_data_path / (basename + ".xml")
+        self.convert(basename)
+        xml_file = self.test_work_path / (basename + "-from-xml.yaml")
         yaml_file = self.test_data_path / (basename + ".yaml")
-        ctml2yaml.convert(xml_file, yaml_file)
 
         # Can only be loaded by ThermoPhase due to a bug in TransportFactory
         # ThermoPhase does not have reactions (neither does the input file)
@@ -1149,18 +1098,12 @@ class ctml2yamlTest(utilities.CanteraTest):
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
 
     def test_NaCl_solid_phase(self):
-        ctml2yaml.convert(
-            self.test_data_path / "NaCl_Solid.xml",
-            self.test_work_path / "NaCl_Solid.yaml",
-        )
+        self.convert("NaCl_Solid")
         ctmlPhase, yamlPhase = self.checkConversion("NaCl_Solid")
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500, 1300, 2000])
 
     def test_DH_NaCl_phase(self):
-        ctml2yaml.convert(
-            self.test_data_path / "debye-huckel-all.xml",
-            self.test_work_path / "debye-huckel-all.yaml",
-        )
+        self.convert("debye-huckel-all")
         for name in [
             "debye-huckel-dilute",
             "debye-huckel-B-dot-ak",
@@ -1171,18 +1114,14 @@ class ctml2yamlTest(utilities.CanteraTest):
             # Can only be loaded by ThermoPhase due to a bug in TransportFactory
             # ThermoPhase does not have reactions (neither does the input file)
             # so we can't use checkConversion
-            ctmlPhase = ct.ThermoPhase("debye-huckel-all.xml", name=name)
+            ctmlPhase = ct.ThermoPhase("debye-huckel-all-from-xml.yaml", name=name)
             yamlPhase = ct.ThermoPhase("debye-huckel-all.yaml", name=name)
             self.assertEqual(ctmlPhase.element_names, yamlPhase.element_names)
             self.assertEqual(ctmlPhase.species_names, yamlPhase.species_names)
             self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
 
     def test_Maskell_solid_soln(self):
-        ctml2yaml.convert(
-            self.test_data_path / "MaskellSolidSolnPhase_valid.xml",
-            self.test_work_path / "MaskellSolidSolnPhase_valid.yaml",
-        )
-
+        self.convert("MaskellSolidSolnPhase_valid")
         ctmlPhase, yamlPhase = self.checkConversion("MaskellSolidSolnPhase_valid")
         # Maskell phase doesn't support partial molar properties, so just check density
         for T in [300, 500, 1300, 2000]:
@@ -1191,11 +1130,8 @@ class ctml2yamlTest(utilities.CanteraTest):
             self.assertNear(ctmlPhase.density, yamlPhase.density)
 
     def test_mock_ion(self):
-        ctml2yaml.convert(
-            self.test_data_path / "mock_ion.xml",
-            self.test_work_path / "mock_ion.yaml",
-        )
-        ctmlPhase = ct.ThermoPhase("mock_ion.xml")
+        self.convert("mock_ion")
+        ctmlPhase = ct.ThermoPhase("mock_ion-from-xml.yaml")
         yamlPhase = ct.ThermoPhase("mock_ion.yaml")
         # Due to changes in how the species elements are specified, the composition
         # of the species differs from XML to YAML (electrons are used to specify charge
@@ -1212,37 +1148,24 @@ class ctml2yamlTest(utilities.CanteraTest):
             self.assertNear(ctmlPhase.density, yamlPhase.density)
 
     def test_Redlich_Kister(self):
-        ctml2yaml.convert(
-            self.test_data_path / "RedlichKisterVPSSTP_valid.xml",
-            self.test_work_path / "RedlichKisterVPSSTP_valid.yaml",
-        )
-
+        self.convert("RedlichKisterVPSSTP_valid")
         ctmlPhase, yamlPhase = self.checkConversion("RedlichKisterVPSSTP_valid")
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
 
     def test_species_names(self):
-        ctml2yaml.convert(
-            self.test_data_path / "species-names.xml",
-            self.test_work_path / "species-names.yaml",
-        )
+        self.convert("species-names")
         ctmlGas, yamlGas = self.checkConversion('species-names')
         self.checkThermo(ctmlGas, yamlGas, [300, 500, 1300, 2000])
 
     def test_sri_falloff_reaction(self):
-        ctml2yaml.convert(
-            self.test_data_path / "sri-falloff.xml",
-            self.test_work_path / "sri-falloff.yaml",
-        )
+        self.convert("sri-falloff")
         ctmlGas, yamlGas = self.checkConversion("sri-falloff")
         self.checkThermo(ctmlGas, yamlGas, [300, 500, 1300, 2000])
         self.checkKinetics(ctmlGas, yamlGas, [900, 1800], [2e5, 20e5])
 
     def test_vpss_and_hkft(self):
-        ctml2yaml.convert(
-            self.test_data_path / "pdss_hkft.xml",
-            self.test_work_path / "pdss_hkft.yaml",
-        )
-        ctmlPhase = ct.ThermoPhase("pdss_hkft.xml")
+        self.convert("pdss_hkft")
+        ctmlPhase = ct.ThermoPhase("pdss_hkft-from-xml.yaml")
         yamlPhase = ct.ThermoPhase("pdss_hkft.yaml")
         # Due to changes in how the species elements are specified, the
         # composition of the species differs from XML to YAML (electrons are used
@@ -1255,38 +1178,29 @@ class ctml2yamlTest(utilities.CanteraTest):
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
 
     def test_lattice_solid(self):
-        ctml2yaml.convert(
-            self.test_data_path / "Li7Si3_ls.xml",
-            self.test_work_path / "Li7Si3_ls.yaml",
-        )
+        self.convert("Li7Si3_ls")
         # Use ThermoPhase to avoid constructing a default Transport object which
         # throws an error for the LatticeSolidPhase
         basename = "Li7Si3_ls"
         name = "Li7Si3_and_Interstitials(S)"
-        ctmlPhase = ct.ThermoPhase(basename + ".xml", name=name)
+        ctmlPhase = ct.ThermoPhase(basename + "-from-xml.yaml", name=name)
         yamlPhase = ct.ThermoPhase(basename + ".yaml", name=name)
         self.assertEqual(ctmlPhase.element_names, yamlPhase.element_names)
         self.assertEqual(ctmlPhase.species_names, yamlPhase.species_names)
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
 
     def test_margules(self):
-        ctml2yaml.convert(
-            self.test_data_path / "LiKCl_liquid.xml",
-            self.test_work_path / "LiKCl_liquid.yaml",
-        )
+        self.convert("LiKCl_liquid")
         ctmlPhase, yamlPhase = self.checkConversion("LiKCl_liquid")
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
 
     def test_idealsolidsoln(self):
         with self.assertWarnsRegex(UserWarning, "SolidKinetics type is not implemented"):
-            ctml2yaml.convert(
-                self.test_data_path / "IdealSolidSolnPhaseExample.xml",
-                self.test_work_path / "IdealSolidSolnPhaseExample.yaml",
-            )
+            self.convert("IdealSolidSolnPhaseExample")
 
         # SolidKinetics is not implemented, so can't create a Kinetics class instance.
         basename = "IdealSolidSolnPhaseExample"
-        ctmlPhase = ct.ThermoPhase(basename + ".xml")
+        ctmlPhase = ct.ThermoPhase(basename + "-from-xml.yaml")
         yamlPhase = ct.ThermoPhase(basename + ".yaml")
 
         self.assertEqual(ctmlPhase.element_names, yamlPhase.element_names)
@@ -1294,50 +1208,29 @@ class ctml2yamlTest(utilities.CanteraTest):
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
 
     def test_idealmolalsoln(self):
-        ctml2yaml.convert(
-            self.test_data_path / "IdealMolalSolnPhaseExample.xml",
-            self.test_work_path / "IdealMolalSolnPhaseExample.yaml",
-        )
-
+        self.convert("IdealMolalSolnPhaseExample")
         ctmlPhase, yamlPhase = self.checkConversion("IdealMolalSolnPhaseExample")
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
 
     def test_transport_models(self):
-        ctml2yaml.convert(
-            self.test_data_path / "transport_models_test.xml",
-            self.test_work_path / "transport_models_test.yaml",
-        )
+        self.convert("transport_models_test")
         for name in ["UnityLewis", "CK_Mix", "CK_Multi", "HighP"]:
             ctmlPhase, yamlPhase = self.checkConversion("transport_models_test", name=name)
             self.checkTransport(ctmlPhase, yamlPhase, [298, 1001, 2500])
 
     def test_nonreactant_orders(self):
-        ctml2yaml.convert(
-            self.test_data_path / "reaction-orders.xml",
-            self.test_work_path / "reaction-orders.yaml",
-        )
-
+        self.convert("reaction-orders")
         ctmlPhase, yamlPhase = self.checkConversion("reaction-orders")
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
         self.checkKinetics(ctmlPhase, yamlPhase, [300, 1001, 2500], [1e5, 10e5])
 
     def test_species_ss_temperature_polynomials(self):
-        ctml2yaml.convert(
-            self.test_data_path / "Li_Liquid.xml",
-            self.test_work_path / "Li_Liquid.yaml",
-        )
-
+        self.convert("Li_Liquid")
         ctmlPhase, yamlPhase = self.checkConversion("Li_Liquid")
         self.checkThermo(ctmlPhase, yamlPhase, [300, 500])
 
     def test_duplicate_section_ids(self):
         with self.assertWarnsRegex(UserWarning, "Duplicate 'speciesData' id"):
-                ctml2yaml.convert(
-                    self.test_data_path / "duplicate-speciesData-ids.xml",
-                    self.test_work_path / "duplicate-speciesData-ids.yaml",
-                )
+            self.convert("duplicate-speciesData-ids")
         with self.assertWarnsRegex(UserWarning, "Duplicate 'reactionData' id"):
-                ctml2yaml.convert(
-                    self.test_data_path / "duplicate-reactionData-ids.xml",
-                    self.test_work_path / "duplicate-reactionData-ids.yaml",
-                )
+            self.convert("duplicate-reactionData-ids")

test/data/IdealMolalSolnPhaseExample.yaml

@@ -0,0 +1,83 @@
+description: Totally made up data just to test the CTML->YAML converter
+generator: ctml2yaml
+cantera-version: 2.6.0a3
+date: Sat, 18 Dec 2021 14:14:41 -0500
+input-files: [test/data/IdealMolalSolnPhaseExample.xml]
+
+phases:
+- name: NaCl_electrolyte
+  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
+  species:
+  - species_waterSolution: [H2O(L), Cl-, H+, Na+, OH-]
+  thermo: ideal-molal-solution
+  cutoff:
+    model: none
+    gamma_o: 1.0
+    gamma_k: 1.0
+    X_o: 1.0
+    c_0: 1.0
+    slope_f: 1.0
+    slope_g: 1.0
+  state: {T: 298.15 K, P: 1.01325e+05 Pa, molalities: {Na+: 6.0954, Cl-: 6.0954, H+: 2.1628e-09,
+      OH-: 1.3977e-06}}
+
+species_waterSolution:
+- name: H2O(L)
+  composition: {H: 2.0, O: 1.0}
+  thermo:
+    model: NASA7
+    temperature-ranges: [273.15, 600.0]
+    data:
+    - [72.5575005, -0.662445402, 2.56198746e-03, -4.36591923e-06, 2.78178981e-09,
+      -4.18865499e+04, -288.280137]
+  equation-of-state:
+    model: liquid-water-IAPWS95
+- name: Na+
+  composition: {Na: 1.0, E: -1.0}
+  thermo:
+    model: Shomate
+    temperature-ranges: [293.15, 593.15]
+    data:
+    - [-5.799347558e+04, 3.05112604e+05, -5.922221591e+05, 4.019779827e+05, 804.419598,
+      1.062524901e+04, -1.337962298e+05]
+  equation-of-state:
+    model: constant-volume
+    molar-volume: 8.34e-03
+- name: Cl-
+  composition: {Cl: 1.0, E: 1.0}
+  thermo:
+    model: Shomate
+    temperature-ranges: [298.0, 623.15]
+    data:
+    - [5.66962042e+04, -2.97835978e+05, 5.81426549e+05, -4.01759991e+05, -804.301136,
+      -1.08738257e+04, 1.30650697e+05]
+  equation-of-state:
+    model: constant-volume
+    molar-volume: 8.34e-03
+- name: H+
+  composition: {H: 1.0, E: -1.0}
+  thermo:
+    model: piecewise-Gibbs
+    reference-pressure: 1.0e+05
+    h0: 0.0 cal/mol
+    T-min: 273.15
+    T-max: 625.15
+    dimensionless: true
+    data:
+      273.15: 0.0
+      298.15: 0.0
+      623.15: 0.0
+  equation-of-state:
+    model: constant-volume
+    molar-volume: 0.0
+- name: OH-
+  composition: {O: 1.0, H: 1.0, E: 1.0}
+  thermo:
+    model: Shomate
+    temperature-ranges: [298.0, 623.15]
+    data:
+    - [4.467499961e+04, -2.349430414e+05, 4.60522826e+05, -3.206951836e+05, -638.5044716,
+      -8683.955813, 1.028742667e+05]
+  equation-of-state:
+    model: constant-volume
+    molar-volume: 8.34e-03

test/data/Li7Si3_ls.yaml

@@ -0,0 +1,61 @@
+generator: ctml2yaml
+cantera-version: 2.6.0a3
+date: Sat, 18 Dec 2021 15:33:13 -0500
+input-files: [test/data/Li7Si3_ls.xml]
+
+phases:
+- name: Li7Si3_and_Interstitials(S)
+  elements: [Li, Si]
+  thermo: compound-lattice
+  composition:
+    Li7Si3(S): 1.0
+    Li7Si3_Interstitial: 1.0
+- name: Li7Si3(S)
+  elements: [Li, Si]
+  species:
+  - species_LiSi(S): [Li7Si3(S)]
+  thermo: fixed-stoichiometry
+- name: Li7Si3_Interstitial
+  elements: [Li, Si]
+  species:
+  - species_LiSi(S): [Li(i), V(i)]
+  thermo: lattice
+  site-density: 0.01046344 gmol/cm^3
+  state: {T: 725.0 K, P: 1.0 atm, X: {Li(i): 0.01, V(i): 0.99}}
+
+species_LiSi(S):
+- name: Li7Si3(S)
+  composition: {Li: 7.0, Si: 3.0}
+  thermo:
+    model: Shomate
+    temperature-ranges: [250.0, 700.0, 2700.0]
+    data:
+    - [295.73961, -6.753295, -44.538551, 29.738846, -1.022387, -348.88919, 554.35647]
+    - [250.51429, 51.125155, -28.341244, 6.242135, 1.346861, -328.46578, 498.84106]
+  equation-of-state:
+    model: constant-volume
+    density: 1.39 g/cm^3
+- name: Li7d3Si(S)
+  composition: {Li: 2.3333333333333, Si: 1.0}
+  thermo:
+    model: Shomate
+    temperature-ranges: [250.0, 700.0, 2700.0]
+    data:
+    - [98.57987, -2.2510983, -14.846184, 9.9129487, -0.34079567, -116.2964, 184.78549]
+    - [83.504763, 17.041718, -9.4470813, 2.0807117, 0.44895367, -109.48859, 166.28035]
+- name: Li(i)
+  composition: {Li: 1.0}
+  thermo:
+    model: constant-cp
+    T0: 298.15 K
+    h0: 0.0 J/gmol
+    s0: 20.0 J/mol/K
+    cp0: 20.0 J/mol/K
+- name: V(i)
+  composition: {}
+  thermo:
+    model: constant-cp
+    T0: 298.15 K
+    h0: 89.8 J/mol
+    s0: 0.0 J/mol/K
+    cp0: 0.0 J/mol/K

test/data/Li_Liquid.yaml

@@ -0,0 +1,38 @@
+generator: ctml2yaml
+cantera-version: 2.6.0a3
+date: Sat, 18 Dec 2021 15:54:52 -0500
+input-files: [test/data/Li_Liquid.xml]
+
+phases:
+- name: Li(L)
+  elements: [Li]
+  species:
+  - species_Li(L): [Li(L), Li(L)2]
+  thermo: Margules
+  state: {T: 300.0 K, P: 1.01325e+05 Pa, X: {Li(L): 0.5, Li(L)2: 0.5}}
+
+species_Li(L):
+- name: Li(L)
+  composition: {Li: 1.0}
+  thermo:
+    model: Shomate
+    temperature-ranges: [298.0, 700.0, 3000.0]
+    data:
+    - [26.3072, 30.4657, -69.1692, 44.1951, 0.0776, -6.0337, 59.8106]
+    - [22.6832, 10.476, -6.5428, 1.3255, 0.8783, -2.0426, 62.8859]
+  equation-of-state:
+    model: density-temperature-polynomial
+    data: [0.536504 g/L, -1.04279e-4 g/L/K, 3.84825e-9 g/L/K^2, -5.2853e-12 g/L/K^3]
+- name: Li(L)2
+  composition: {Li: 1.0}
+  note: This species is invented for the purposes of the test
+  thermo:
+    model: Shomate
+    temperature-ranges: [298.0, 700.0, 3000.0]
+    data:
+    - [26.3072, 30.4657, -69.1692, 44.1951, 0.0776, -6.0337, 59.8106]
+    - [22.6832, 10.476, -6.5428, 1.3255, 0.8783, -2.0426, 62.8859]
+  equation-of-state:
+    model: molar-volume-temperature-polynomial
+    data: [0.536504 cm^3/mol, -1.04279e-4 cm^3/mol/K, 3.84825e-9 cm^3/mol/K^2, -5.2853e-12
+        cm^3/mol/K^3]

test/data/RedlichKisterVPSSTP_valid.yaml

@@ -0,0 +1,42 @@
+generator: ctml2yaml
+cantera-version: 2.6.0a3
+date: Sat, 18 Dec 2021 14:09:10 -0500
+input-files: [test/data/RedlichKisterVPSSTP_valid.xml]
+
+phases:
+- name: LiC6_and_Vacancies
+  elements: [Li, C]
+  species: [Li(C6), V(C6)]
+  thermo: Redlich-Kister
+  interactions:
+  - species: [Li(C6), V(C6)]
+    excess-enthalpy: [-3.268E6 J/kmol, 3.955E6 J/kmol, -4.573E6 J/kmol, 6.147E6 J/kmol,
+      -3.339E6 J/kmol, 1.117E7 J/kmol, 2.997E5 J/kmol, -4.866E7 J/kmol, 1.362E5 J/kmol,
+      1.373E8 J/kmol, -2.129E7 J/kmol, -1.722E8 J/kmol, 3.956E7 J/kmol, 9.302E7 J/kmol,
+      -3.280E7 J/kmol]
+    excess-entropy: [0.0 J/kmol/K]
+  state: {T: 298.15 K, P: 1.01325e+05 Pa, X: {Li(C6): 0.6, V(C6): 0.4}}
+
+species:
+- name: Li(C6)
+  composition: {C: 6.0, Li: 1.0}
+  thermo:
+    model: constant-cp
+    T0: 298.15 K
+    h0: -11.65 kJ/mol
+    s0: 0.0 J/mol/K
+    cp0: 0.0 J/mol/K
+  equation-of-state:
+    model: constant-volume
+    molar-volume: 0.036
+- name: V(C6)
+  composition: {C: 6.0}
+  thermo:
+    model: constant-cp
+    T0: 298.15 K
+    h0: 0.0 kJ/mol
+    s0: 0.0 J/mol/K
+    cp0: 0.0 J/mol/K
+  equation-of-state:
+    model: constant-volume
+    molar-volume: 0.036

test/data/explicit-forward-order.yaml

@@ -0,0 +1,79 @@
+generator: ck2yaml
+input-files: [explicit-forward-order.inp, dummy-thermo.dat]
+cantera-version: 2.6.0a3
+date: Sun, 05 Dec 2021 22:01:27 -0500
+
+units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol}
+
+phases:
+- name: gas
+  thermo: ideal-gas
+  elements: [H, C, Ar]
+  species: [H, AR, R1A, R1B, P1]
+  kinetics: gas
+  state: {T: 300.0, P: 1 atm}
+
+species:
+- name: H
+  composition: {H: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22,
+      2.54736599e+04, -0.446682853]
+    - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
+      2.54736599e+04, -0.446682914]
+    note: 'NOTE: All of this thermo data is bogus'
+- name: AR
+  composition: {Ar: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]
+    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]
+    note: '120186'
+- name: R1A
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: R1B
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: P1
+  composition: {C: 2, H: 7}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+
+reactions:
+- equation: R1A + R1B => H + P1  # Reaction 1
+  duplicate: true
+  rate-constant: {A: 1.0e+12, b: 0.0, Ea: 2.0e+04}
+  orders: {R1A: 1.5, R1B: 0.5}
+- equation: H + P1 => R1A + R1B  # Reaction 2
+  rate-constant: {A: 5.0e+13, b: -2.0, Ea: 5000.0}
+  orders: {P1: 0.2}
+- equation: R1A + R1B => H + P1  # Reaction 3
+  duplicate: true
+  rate-constant: {A: 1.0e+12, b: 0.0, Ea: 2.0e+04}
+  orders: {R1A: 3.0, R1B: 0.0}

test/data/liquid-water.yaml

@@ -0,0 +1,16 @@
+generator: ctml2yaml
+cantera-version: 2.6.0a3
+date: Sun, 19 Dec 2021 10:34:37 -0500
+input-files: [test/data/liquid-water.xml]
+
+phases:
+- name: water
+  elements: [O, H]
+  species: [H2O]
+  thermo: liquid-water-IAPWS95
+  transport: water
+  state: {T: 300.0 K, P: 1.01325e+05 Pa}
+
+species:
+- name: H2O
+  composition: {H: 2.0, O: 1.0}

test/data/mock_ion.yaml

@@ -0,0 +1,38 @@
+generator: ctml2yaml
+cantera-version: 2.6.0a3
+date: Sat, 18 Dec 2021 15:40:33 -0500
+input-files: [test/data/mock_ion.xml]
+
+phases:
+- name: mock_ion_phase
+  elements: [K, Cl, E]
+  species: [K+, Cl-]
+  thermo: ions-from-neutral-molecule
+  neutral-phase: mock_neutral
+- name: mock_neutral
+  elements: [K, Cl]
+  species: [KCl(L)]
+  thermo: Margules
+
+species:
+- name: K+
+  composition: {K: 1.0, E: -1.0}
+  equation-of-state:
+    model: ions-from-neutral-molecule
+    multipliers: {KCl(L): 1.2}
+- name: Cl-
+  composition: {Cl: 1.0, E: 1.0}
+  equation-of-state:
+    model: ions-from-neutral-molecule
+    multipliers: {KCl(L): 1.5}
+    special-species: true
+- name: KCl(L)
+  composition: {K: 1.0, Cl: 1.0}
+  thermo:
+    model: Shomate
+    temperature-ranges: [700.0, 2000.0]
+    data:
+    - [73.59698, 0.0, 0.0, 0.0, 0.0, -443.7341, 175.7209]
+  equation-of-state:
+    model: constant-volume
+    molar-volume: 37.57 cm^3/gmol

test/data/pdss_hkft.yaml

@@ -0,0 +1,60 @@
+generator: ctml2yaml
+cantera-version: 2.6.0a3
+date: Sat, 18 Dec 2021 16:00:33 -0500
+input-files: [test/data/pdss_hkft.xml]
+
+phases:
+- name: vpss_soln_pdss_hkft_phase
+  elements: [Na, Cl, H, O, E]
+  species: [H2O(L), Na+, Cl-, H+, OH-]
+  thermo: ideal-solution-VPSS
+  standard-concentration-basis: solvent_volume
+
+species:
+- name: H2O(L)
+  composition: {H: 2.0, O: 1.0}
+  thermo:
+    model: NASA7
+    temperature-ranges: [273.15, 600.0]
+    data:
+    - [72.5575005, -0.662445402, 2.56198746e-03, -4.36591923e-06, 2.78178981e-09,
+      -4.18865499e+04, -288.280137]
+  equation-of-state:
+    model: liquid-water-IAPWS95
+- name: Na+
+  composition: {Na: 1.0, E: -1.0}
+  equation-of-state:
+    model: HKFT
+    h0: -5.7433e+04 cal/gmol
+    s0: 13.96 cal/gmol/K
+    a: [0.1839 cal/gmol/bar, -228.5 cal/gmol, 3.256 cal*K/gmol/bar, -2.726e+04 cal*K/gmol]
+    c: [18.18 cal/gmol/K, -2.981e+04 cal*K/gmol]
+    omega: 3.306e+04 cal/gmol
+- name: Cl-
+  composition: {Cl: 1.0, E: 1.0}
+  equation-of-state:
+    model: HKFT
+    g0: -3.1379e+04 cal/gmol
+    s0: 13.56 cal/gmol/K
+    a: [0.4032 cal/gmol/bar, 480.1 cal/gmol, 5.563 cal*K/gmol/bar, -2.847e+04 cal*K/gmol]
+    c: [-4.4 cal/gmol/K, -5.714e+04 cal*K/gmol]
+    omega: 1.456e+05 cal/gmol
+- name: H+
+  composition: {H: 1.0, E: -1.0}
+  equation-of-state:
+    model: HKFT
+    g0: 0.0 cal/gmol
+    s0: 0.0 cal/gmol/K
+    a: [0.0 cal/gmol/bar, 0.0 cal/gmol, 0.0 cal*K/gmol/bar, 0.0 cal*K/gmol]
+    c: [0.0 cal/gmol/K, 0.0 cal*K/gmol]
+    omega: 0.0 cal/gmol
+- name: OH-
+  composition: {O: 1.0, H: 1.0, E: 1.0}
+  equation-of-state:
+    model: HKFT
+    g0: -3.7595e+04 cal/gmol
+    h0: -5.4977e+04 cal/gmol
+    s0: -2.56 cal/gmol/K
+    a: [0.12527 cal/gmol/bar, 7.38 cal/gmol, 1.8423 cal*K/gmol/bar, -2.7821e+04 cal*K/gmol]
+    c: [4.15 cal/gmol/K, -1.0346e+05 cal*K/gmol]
+    omega: 1.7246e+05 cal/gmol

test/data/reaction-orders.yaml

@@ -0,0 +1,34 @@
+description: |-
+  Input file to test use of non-reactant species
+generator: cti2yaml
+cantera-version: 2.6.0a3
+date: Sat, 18 Dec 2021 15:47:12 -0500
+input-files: [reaction-orders.cti]
+
+units: {length: cm, quantity: mol, activation-energy: kJ/mol}
+
+phases:
+- name: gas
+  thermo: ideal-gas
+  elements: [O, H]
+  species:
+  - gri30.yaml/species: [H2, O2, H2O, OH]
+  kinetics: gas
+  reactions: declared-species
+  state:
+    T: 300.0
+    P: 1.01325e+05
+
+reactions:
+- equation: H2 + O2 => 2 OH  # Reaction 1
+  rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
+  orders: {HO2: -0.25}
+  negative-orders: true
+  nonreactant-orders: true
+  note: This reaction should be skipped due to the non-existent species 'HO2'
+- equation: 2 H2 + O2 => 2 H2O  # Reaction 2
+  rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
+  orders: {H2: -0.25, OH: 0.15}
+  negative-orders: true
+  nonreactant-orders: true
+  note: test negative orders and non-reactant orders

test/data/species-names.yaml

@@ -0,0 +1,152 @@
+generator: ck2yaml
+input-files: [species-names.inp]
+cantera-version: 2.6.0a3
+date: Sun, 05 Dec 2021 22:38:00 -0500
+
+units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol}
+
+phases:
+- name: gas
+  thermo: ideal-gas
+  elements: [H, C]
+  species: [(Parens), '@#$%^-2', 'co:lons:', '[xy2]*{.}', plus+, eq=uals,
+    plus, trans_butene, co, amp&ersand]
+  kinetics: gas
+  state: {T: 300.0, P: 1 atm}
+
+species:
+- name: (Parens)
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: '@#$%^-2'
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: 'co:lons:'
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: '[xy2]*{.}'
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: plus+
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+    note: nottheend
+- name: eq=uals
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: plus
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: trans_butene
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: co
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: amp&ersand
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+
+reactions:
+- equation: (Parens) + @#$%^-2 <=> 2 [xy2]*{.}  # Reaction 1
+  rate-constant: {A: 1.2345e+12, b: 1.0, Ea: 200.0}
+- equation: 2 (Parens) + [xy2]*{.} <=> 3 @#$%^-2  # Reaction 2
+  rate-constant: {A: 5.4321e+10, b: 1.0, Ea: 500.0}
+- equation: plus+ + (Parens) <=> 2 plus+  # Reaction 3
+  rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: 2 plus+ + eq=uals <=> 3 (Parens)  # Reaction 4
+  rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: plus + plus+ <=> 2 (Parens)  # Reaction 5
+  rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: plus + eq=uals <=> plus+ + (Parens)  # Reaction 6
+  rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: 'co:lons: + eq=uals <=> 2 (Parens)'  # Reaction 7
+  rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: plus+ (+plus) <=> eq=uals (+plus)  # Reaction 8
+  type: falloff
+  low-P-rate-constant: {A: 8.888e+08, b: 8.8, Ea: 888.8}
+  high-P-rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: plus+ (+(Parens)) <=> eq=uals (+(Parens))  # Reaction 9
+  type: falloff
+  low-P-rate-constant: {A: 8.888e+08, b: 8.8, Ea: 888.8}
+  high-P-rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: plus+ (+plus+) <=> eq=uals (+plus+)  # Reaction 10
+  type: falloff
+  low-P-rate-constant: {A: 8.888e+08, b: 8.8, Ea: 888.8}
+  high-P-rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: 'trans_butene + co:lons: <=> 2 plus+'  # Reaction 11
+  rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: 'co + co:lons: <=> 2 plus+'  # Reaction 12
+  rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}
+- equation: amp&ersand <=> plus+  # Reaction 13
+  rate-constant: {A: 9.999e+09, b: 9.9, Ea: 999.9}

test/data/transport_models_test.yaml

@@ -0,0 +1,54 @@
+generator: ctml2yaml
+cantera-version: 2.6.0a3
+date: Sat, 18 Dec 2021 15:56:48 -0500
+input-files: [test/data/transport_models_test.xml]
+
+phases:
+- name: UnityLewis
+  elements: [H, C]
+  species:
+  - gri30.yaml/species: [H, H2, CH3, CH4]
+  thermo: ideal-gas
+  transport: unity-Lewis-number
+  skip-undeclared-third-bodies: true
+  kinetics: gas
+  reactions:
+  - gri30.yaml/reactions: declared-species
+  state: {T: 1200.0 K, P: 2666.4473684210525 Pa, X: {H: 2.0e-03, H2: 0.988, CH3: 2.0e-04,
+      CH4: 0.01}}
+- name: CK_Mix
+  elements: [H, C]
+  species:
+  - gri30.yaml/species: [H, H2, CH3, CH4]
+  thermo: ideal-gas
+  transport: mixture-averaged-CK
+  skip-undeclared-third-bodies: true
+  kinetics: gas
+  reactions:
+  - gri30.yaml/reactions: declared-species
+  state: {T: 1200.0 K, P: 2666.4473684210525 Pa, X: {H: 2.0e-03, H2: 0.988, CH3: 2.0e-04,
+      CH4: 0.01}}
+- name: CK_Multi
+  elements: [H, C]
+  species:
+  - gri30.yaml/species: [H, H2, CH3, CH4]
+  thermo: ideal-gas
+  transport: multicomponent-CK
+  skip-undeclared-third-bodies: true
+  kinetics: gas
+  reactions:
+  - gri30.yaml/reactions: declared-species
+  state: {T: 1200.0 K, P: 2666.4473684210525 Pa, X: {H: 2.0e-03, H2: 0.988, CH3: 2.0e-04,
+      CH4: 0.01}}
+- name: HighP
+  elements: [H, C]
+  species:
+  - gri30.yaml/species: [H, H2, CH3, CH4]
+  thermo: ideal-gas
+  transport: high-pressure
+  skip-undeclared-third-bodies: true
+  kinetics: gas
+  reactions:
+  - gri30.yaml/reactions: declared-species
+  state: {T: 1200.0 K, P: 2666.4473684210525 Pa, X: {H: 2.0e-03, H2: 0.988, CH3: 2.0e-04,
+      CH4: 0.01}}