Add consistency tests for SurfPhase and EdgePhase

Cantera · Jun 10, 2022 · f70c8ac · f70c8ac
1 parent 43c42c5
commit f70c8ac
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diff --git a/test/data/consistency-cases.yaml b/test/data/consistency-cases.yaml
@@ -228,3 +228,33 @@ fixed-stoichiometry:
   - {T: 300, P: 1 atm}
   - {T: 300, P: 10 atm}
   - {T: 500, P: 10 atm}
+
+ideal-surface:
+  setup:
+    file: surface-phases.yaml
+    phase: Pt-surf
+    atol_v: 1e-7
+    known-failures:
+      h_eq_u_plus_Pv: "Definition of volume is unclear. See GitHub Issue #1312"
+      gk_eq_hk_minus_T_times_sk:
+        "Implementation of s_k is incorrect. See GitHub Issue #1313"
+      s_eq_sum_sk_Xk:
+        "Implementation of s_k is incorrect. See GitHub Issue #1313"
+      g_eq_sum_gk_Xk:
+        "chemPotentials does not protect against inf. See GitHub Issue #1314"
+  states:
+  - {T: 800, P: 1 atm, coverages: {Pt(s): 0.5, H(s): 0.4, O(s): 0.1}}
+  - {T: 800, P: 5 atm, coverages: {H(s): 1.0}}
+  - {T: 300, P: 20 atm, coverages: {Pt(s): 1.0}}
+  - {T: 600, P: 5 atm, coverages: {Pt(s): 0.1, O(s): 0.9}}
+
+ideal-edge:
+  setup:
+    file: surface-phases.yaml
+    phase: TPB
+    atol_v: 1e3  # site density of 5e-18 kmol/m = linear molar volume of 2e17 m/kmol
+    known-failures:
+      h_eq_u_plus_Pv: "Definition of volume is unclear. See GitHub Issue #1312"
+  states:
+  - {T: 300, P: 1 atm}
+  - {T: 900, P: 20 atm}
diff --git a/test/thermo/consistency.cpp b/test/thermo/consistency.cpp
@@ -505,4 +505,16 @@ INSTANTIATE_TEST_SUITE_P(FixedStoichiometry, TestConsistency,
         testing::ValuesIn(getStates("fixed-stoichiometry")))
 );
 
+INSTANTIATE_TEST_SUITE_P(IdealSurface, TestConsistency,
+    testing::Combine(
+        testing::Values(getSetup("ideal-surface")),
+        testing::ValuesIn(getStates("ideal-surface")))
+);
+
+INSTANTIATE_TEST_SUITE_P(IdealEdge, TestConsistency,
+    testing::Combine(
+        testing::Values(getSetup("ideal-edge")),
+        testing::ValuesIn(getStates("ideal-edge")))
+);
+
 }