update cantera syntax with cantera.cti2yaml.convert

ReactionMechanismGenerator · Jan 22, 2025 · 128538e · 128538e
1 parent a31ca69
commit 128538e
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Showing 2 changed files with 48 additions and 28 deletions.
diff --git a/test/rmgpy/speciesTest.py b/test/rmgpy/speciesTest.py
@@ -458,24 +458,32 @@ def test_cantera(self):
 
         rmg_ct_species = rmg_species.to_cantera(use_chemkin_identifier=True)
 
-        ct_species = ct.Species.fromCti(
-            """species(name=u'Ar',
-        atoms='Ar:1',
-        thermo=(NASA([200.00, 1000.00],
-                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
-                       0.00000000E+00,  0.00000000E+00, -7.45375000E+02,
-                       4.37967000E+00]),
-                NASA([1000.00, 6000.00],
-                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
-                       0.00000000E+00,  0.00000000E+00, -7.45375000E+02,
-                       4.37967000E+00])),
-        transport=gas_transport(geom='atom',
-                                diam=3.33,
-                                well_depth=136.501,
-                                dipole=2.0,
-                                polar=1.0,
-                                rot_relax=15.0))"""
-        )
+        ct_species = ct.Species.from_yaml("""
+description: |-
+  Argon
+
+generator: cti2yaml
+cantera-version: 3.1.0
+date: Wed, 22 Jan 2025 13:43:24 -0500
+
+species:
+- name: Ar
+  composition: {Ar: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 6000.0]
+    data:
+    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967]
+    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967]
+  transport:
+    model: gas
+    geometry: atom
+    diameter: 3.33
+    well-depth: 136.501
+    dipole: 2.0
+    polarizability: 1.0
+    rotational-relaxation: 15.0
+""")
         assert type(rmg_ct_species) == type(ct_species)
         assert rmg_ct_species.name == ct_species.name
         assert rmg_ct_species.composition == ct_species.composition

diff --git a/test/rmgpy/transportDataTest.py b/test/rmgpy/transportDataTest.py
@@ -161,16 +161,28 @@ def test_to_cantera(self):
         rmg_ct_transport = transport.to_cantera()
         import cantera as ct
 
-        ct_species = ct.Species.fromCti(
-            """species(name=u'Ar',
-        atoms='Ar:1',
-        transport=gas_transport(geom='atom',
-                                diam=3.33,
-                                well_depth=136.501,
-                                dipole=2.0,
-                                polar=1.0,
-                                rot_relax=15.0))"""
-        )
+        ct_species = ct.Species.fromCti("""
+description: |-
+  Argon
+
+generator: cti2yaml
+cantera-version: 3.1.0
+date: Wed, 22 Jan 2025 13:48:06 -0500
+
+species:
+- name: Ar
+  composition: {Ar: 1}
+  thermo:
+    model: constant-cp
+  transport:
+    model: gas
+    geometry: atom
+    diameter: 3.33
+    well-depth: 136.501
+    dipole: 2.0
+    polarizability: 1.0
+    rotational-relaxation: 15.0
+""")
 
         ct_transport = ct_species.transport