From 6f8eb2914c1956d70a2079fb16d514cd50a34d12 Mon Sep 17 00:00:00 2001
From: Nicolas Kruse <nicolas@nonan.net>
Date: Mon, 17 Nov 2025 13:49:13 +0100
Subject: [PATCH] extended the test_results_cantera

---
 tests/test_results_cantera.py | 33 +++++++++++++++++++++++++++++----
 1 file changed, 29 insertions(+), 4 deletions(-)

diff --git a/tests/test_results_cantera.py b/tests/test_results_cantera.py
index fb397f2..39ffee6 100644
--- a/tests/test_results_cantera.py
+++ b/tests/test_results_cantera.py
@@ -28,14 +28,14 @@ def test_equilibrium_cantera():
 
     flow1 = ct.Solution('gri30.yaml')  # type: ignore
     ct_results = []
-    comp = (composition.array_fractions[i, j] for i in range(composition.shape[0]) for j in range(composition.shape[1]))
+    comp = [composition.array_fractions[i, j] for i in range(composition.shape[0]) for j in range(composition.shape[1])]
     for c in comp:
         comp_dict = {s: v for s, v in zip(fs.species, c)}
 
         flow1.TP = t, p
         flow1.X = comp_dict
         flow1.equilibrate('TP')  # type: ignore
-        indeces = [i for flsn in fs.active_species for i, sn in enumerate(flow1.species_names) if flsn == sn]  # type: ignore
+        indeces = [i for flsn in fs.species for i, sn in enumerate(flow1.species_names) if flsn == sn]  # type: ignore
         ct_results.append(flow1.X[indeces])  # type: ignore
 
         #if flow1.X[indeces][0] > 0.01:
@@ -45,8 +45,33 @@ def test_equilibrium_cantera():
 
     deviations = np.abs(gp_result_array - ct_result_array)
 
-    for dev, gp_comp_result, ct_comp_result in zip(deviations, gp_result_array, ct_result_array):
-        print(f"Composition: {gp_comp_result} / {ct_comp_result}")
+    for dev, gp_comp_result, ct_comp_result, c in zip(deviations, gp_result_array, ct_result_array, comp):
+        comp_dict = {s: v for s, v in zip(fs.species, c)}
+        print(f"Inp. Composition: {comp_dict}")
+        print(f"Res. Composition: {gp_comp_result}")
+        print(f"Ref. Composition: {ct_comp_result}")
+        print(f"---")
         assert np.all(dev < 0.04), f"Deviateion: {dev}"
 
     assert np.mean(deviations) < 2e-4
+
+
+def test_cantera():
+
+    t = 1495 + 273.15  # K
+    p = 1e5  # Pa
+
+    flow1 = ct.Solution('gri30.yaml')  # type: ignore
+    flow1.TP = t, p
+    inp_comp = {'CH4': 0.0, 'H2O': 0.0, 'H2': 0.9508196721311476, 'CO2': 0.0, 'CO': 0.0, 'O2': 0.04918032786885246}
+    flow1.X = inp_comp
+    flow1.equilibrate('TP')  # type: ignore
+
+    results: dict[str, float] = {sn: float(flow1.X[i]) for flsn in inp_comp for i, sn in enumerate(flow1.species_names) if flsn == sn}  # type: ignore
+
+    print(inp_comp)
+    print(results)
+
+
+if __name__ == "__main__":
+    test_cantera()
\ No newline at end of file