Equilibrium benchmark updated: NASA CEA added

.gitignore

@@ -14,4 +14,5 @@ venv/
 .venv/
 thermo_data/combined_data.yaml
 src/gaspype/data/therm_data.bin
-*/*/build/
+*/*/build/
+examples/*.ipynb

tests/benchmark_equalibrium.py

@@ -4,9 +4,16 @@ import numpy as np
 import time
 from gaspype import fluid_system
 
+try:
+    import cea
+    CEA_AVAILABLE = True
+except ImportError:
+    CEA_AVAILABLE = False
+
 # -----------------------
 # Settings
 # -----------------------
+
 n_temps = 1000
 temps_C = np.linspace(300, 1000, n_temps)     # °C
 temperatures = temps_C + 273.15               # K
@@ -48,11 +55,40 @@ print(f"Gaspype: {elapsed_gaspype:.4f} s")
 el_err = np.sum((gp.elements(eq_gaspype) - gp.elements(fluid)).get_n()**2)
 assert np.all(el_err < 1e-20)
 
+if CEA_AVAILABLE:
+    reac_names = ["CH4", "H2O"]
+    prod_names = ["CH4", "H2O", "CO", "CO2", "H2", "O2", "H", "O", "OH"]
+
+    reac = cea.Mixture(reac_names)
+    prod = cea.Mixture(prod_names)
+
+    solver = cea.EqSolver(prod, reactants=reac)
+    solution = cea.EqSolution(solver)
+
+    input_moles = np.array([8.0, 2.0])
+    input_weights = reac.moles_to_weights(input_moles)
+
+    p_bar = pressure * 1e-5  # Convert to bar
+
+    eq_cea = np.zeros((n_temps, len(species_to_track)))
+
+    time.sleep(0.5)
+    t0 = time.perf_counter()
+    for i, T in enumerate(temperatures):
+        solver.solve(solution, cea.TP, T, p_bar, input_weights)
+        if solution.converged:
+            for j, s in enumerate(species_to_track):
+                eq_cea[i, j] = solution.mole_fractions.get(s, 0.0)
+    elapsed_cea = time.perf_counter() - t0
+    print(f"CEA: {elapsed_cea:.4f} s")
+
 # -----------------------
 # Compare first 5 results
 # -----------------------
-print("First 5 equilibrium compositions (mole fractions):")
+print("\nFirst 5 equilibrium compositions:")
 for i in range(5):
     print(f"T = {temperatures[i]:.1f} K")
     print("  Cantera:", eq_cantera[i])
     print("  Gaspype :", eq_gaspype.array_composition[i])
+    if CEA_AVAILABLE:
+        print("  CEA     :", eq_cea[i])