benchmark scripts added

tests/benchmark_cp.py

@@ -0,0 +1,42 @@
+import cantera as ct
+import numpy as np
+import time
+import gaspype as gp
+
+gas = ct.Solution("gri30.yaml")
+composition = {"H2": 0.3, "H2O": 0.3, "N2": 0.4}
+
+n_species = gas.n_species
+n_states = 1_000_000
+
+# Random temperatures and pressures
+temperatures = np.linspace(300.0, 2500.0, n_states)
+pressures = np.full(n_states, ct.one_atm)
+
+# Create a SolutionArray with many states at once
+states = ct.SolutionArray(gas, len(temperatures))
+
+time.sleep(0.5)
+
+# Vectorized assignment
+t0 = time.perf_counter()
+states.TPX = temperatures, pressures, composition
+cp_values = states.cp_mole
+elapsed = time.perf_counter() - t0
+
+print(f"Computed {n_states} Cp values in {elapsed:.4f} seconds (vectorized cantera)")
+print("First 5 Cp values (J/mol-K):", cp_values[:5] / 1000)
+
+
+# Vectorized fluid creation
+fluid = gp.fluid(composition)
+
+time.sleep(0.5)
+
+# Benchmark: calculate Cp for all states at once
+t0 = time.perf_counter()
+cp_values = fluid.get_cp(t=temperatures)
+elapsed = time.perf_counter() - t0
+
+print(f"Computed {n_states} Cp values in {elapsed:.4f} seconds (vectorized Gaspype)")
+print("First 5 Cp values (J/mol·K):", cp_values[:5])

tests/benchmark_cp_comp.py

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+import cantera as ct
+import numpy as np
+import time
+import gaspype as gp
+
+gas = ct.Solution("gri30.yaml")
+n_species = gas.n_species
+n_states = 1_000_000
+
+# Random temperatures and pressures
+temperatures = np.linspace(300.0, 2500.0, n_states)
+pressures = np.full(n_states, ct.one_atm)
+
+# Generate random compositions for H2, H2O, N2
+rng = np.random.default_rng(seed=42)
+fractions = rng.random((n_states, 3))
+fractions /= fractions.sum(axis=1)[:, None]  # normalize
+
+# Convert to full 53-species mole fraction array
+X = np.zeros((n_states, n_species))
+X[:, gas.species_index('H2')] = fractions[:, 0]
+X[:, gas.species_index('H2O')] = fractions[:, 1]
+X[:, gas.species_index('N2')] = fractions[:, 2]
+
+# Build SolutionArray
+states = ct.SolutionArray(gas, n_states)
+
+time.sleep(0.5)
+
+# Vectorized assignment
+t0 = time.perf_counter()
+states.TPX = temperatures, pressures, X
+cp_values = states.cp_mole
+elapsed = time.perf_counter() - t0
+
+print(f"Computed {n_states} Cp values in {elapsed:.4f} seconds (vectorized cantera)")
+print("First 5 Cp values (J/mol-K):", cp_values[:5] / 1000)
+
+
+# Vectorized fluid creation
+fluid = (
+    gp.fluid({'H2': 1}) * fractions[:, 0]
+    + gp.fluid({'H2O': 1}) * fractions[:, 1]
+    + gp.fluid({'N2': 1}) * fractions[:, 2]
+)
+
+time.sleep(0.5)
+
+# Benchmark: calculate Cp for all states at once
+t0 = time.perf_counter()
+cp_values = fluid.get_cp(t=temperatures)
+elapsed = time.perf_counter() - t0
+
+print(f"Computed {n_states} Cp values in {elapsed:.4f} seconds (vectorized Gaspype)")
+print("First 5 Cp values (J/mol·K):", cp_values[:5])

tests/benchmark_equalibrium.py

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+import cantera as ct
+import gaspype as gp
+import numpy as np
+import time
+from gaspype import fluid_system
+
+# -----------------------
+# Settings
+# -----------------------
+n_temps = 1000
+temps_C = np.linspace(300, 1000, n_temps)     # °C
+temperatures = temps_C + 273.15               # K
+pressure = 101325                             # Pa (1 atm)
+
+composition = {"CH4": 0.8, "H2O": 0.2}
+species_to_track = ["CH4", "H2O", "CO", "CO2", "H2", "O2"]
+
+# -----------------------
+# Cantera benchmark
+# -----------------------
+gas = ct.Solution("gri30.yaml")
+gas.TPX = temperatures[0], pressure, composition
+
+eq_cantera = np.zeros((n_temps, len(species_to_track)))
+
+time.sleep(0.5)
+t0 = time.perf_counter()
+for i, T in enumerate(temperatures):
+    gas.TP = T, pressure
+    gas.equilibrate('TP')
+    eq_cantera[i, :] = [gas.X[gas.species_index(s)] for s in species_to_track]
+elapsed_cantera = time.perf_counter() - t0
+print(f"Cantera: {elapsed_cantera:.4f} s")
+
+# -----------------------
+# Gaspype benchmark
+# -----------------------
+# Construct the fluid with composition and tracked species
+fluid = gp.fluid(composition, fs=fluid_system(species_to_track))
+
+time.sleep(0.5)
+t0 = time.perf_counter()
+eq_gaspype = gp.equilibrium(fluid, t=temperatures, p=pressure)
+elapsed_gaspype = time.perf_counter() - t0
+print(f"Gaspype: {elapsed_gaspype:.4f} s")
+
+# -----------------------
+# Compare first 5 results
+# -----------------------
+print("First 5 equilibrium compositions (mole fractions):")
+for i in range(5):
+    print(f"T = {temperatures[i]:.1f} K")
+    print("  Cantera:", eq_cantera[i])
+    print("  Gaspype :", eq_gaspype.array_composition[i])