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save Zmix in nonpremixed and do better at saving extinction #31

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Merged
baperry2 merged 2 commits into from
Jan 12, 2026
Merged

save Zmix in nonpremixed and do better at saving extinction #31

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a649828
svae Zmix in nonpremixed and do better at saving extinction
baperry2 Jan 9, 2026
d57f169
get new flame because flame gets currupted if fails due to timeout
baperry2 Jan 10, 2026
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2 changes: 2 additions & 0 deletions cmlm/utils/cantera_helpers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -17,6 +17,8 @@ def save_flame_csv(flame, filename, cp_fuel_species=""):
Save heat capacity for this species in the csv (optional)
"""
data = pd.DataFrame()
if hasattr(flame, "mixture_fraction"):
data["Zmix"] = flame.mixture_fraction(m="N")
data["X"] = flame.grid
data["T"] = flame.T
data["VEL"] = flame.velocity
Expand Down
51 changes: 36 additions & 15 deletions run_scripts/cantera/compute_nonpremixed_flamelets.py
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Original file line number Diff line number Diff line change
Expand Up @@ -234,32 +234,37 @@ def update_flame(flame, strain_factor):
elif stream_to_dilute == "oxid":
oxidstream.mass = 1.0 - dilfact
oxmix = oxidstream + dilustream
temperature_limit_extinction = (
max(fumix.T, oxmix.T) + delta_temperature_limit_extinction
)

# Create and Solve initial flame
gas = ct.Solution(mechanism, eos)
if metadata_file != "" and rank == 0:
gas.P = press
save_table_metadata(gas, os.path.join(outdir, metadata_file))
metadata_file = ""
flame = ct.CounterflowDiffusionFlame(gas, width=flame_width)
flame.P = press
flame.fuel_inlet.Y = fumix.Y
flame.fuel_inlet.T = fumix.T
flame.fuel_inlet.mdot = mdot_initial
flame.oxidizer_inlet.Y = oxmix.Y
flame.oxidizer_inlet.T = oxmix.T
flame.oxidizer_inlet.mdot = mdot_initial

temperature_limit_extinction = (
max(fumix.T, oxmix.T) + delta_temperature_limit_extinction
)
flame.set_refine_criteria(ratio=ratio, slope=slope, curve=curve, prune=prune)
flame.flame.set_steady_tolerances(default=tols)
flame.transport_model = transport
def get_new_flame():
flame = ct.CounterflowDiffusionFlame(gas, width=flame_width) # noqa : B023
flame.P = press # noqa : B023
flame.fuel_inlet.Y = fumix.Y # noqa : B023
flame.fuel_inlet.T = fumix.T # noqa : B023
flame.fuel_inlet.mdot = mdot_initial
flame.oxidizer_inlet.Y = oxmix.Y # noqa : B023
flame.oxidizer_inlet.T = oxmix.T # noqa : B023
flame.oxidizer_inlet.mdot = mdot_initial
flame.set_refine_criteria(
ratio=ratio, slope=slope, curve=curve, prune=prune
)
flame.flame.set_steady_tolerances(default=tols)
flame.transport_model = transport
return flame

flame = get_new_flame()

print(f"Rank {rank}: Creating the initial solution", flush=True)
flame.solve(loglevel=loglevel, auto=True)

n_init = 1000
n = n_init
n_last_burning = n
Expand Down Expand Up @@ -353,12 +358,25 @@ def update_flame(flame, strain_factor):
# If the temperature difference is too small and the minimum relative
# strain rate increase is reached, save the last, non-burning, solution
# to the output file and break the loop

# if last solve failed, recompute with vhigh strain to get extinct flame
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Copilot AI Jan 10, 2026

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Comment contains a typo: "vhigh" should be "very high" or "v. high".

Suggested change
# if last solve failed, recompute with vhigh strain to get extinct flame
# if last solve failed, recompute with very high strain to get extinct flame

Copilot uses AI. Check for mistakes.
if solve_failed:
ext_alpha = 5.0 * alpha[n_last_burning]
alpha[-1] = ext_alpha
print(
f"rank {rank}: Solving for an extinct flame with alpha = {ext_alpha}"
)
flame = get_new_flame()
update_flame(flame, ext_alpha)
flame.solve()
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Copilot AI Jan 10, 2026

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The flame.solve() call here lacks error handling. If this solve fails, it will raise an unhandled exception and crash the program. Consider wrapping this in a try-except block or using func_timeout like the other solve calls in this file.

Suggested change
flame.solve()
try:
flame.solve()
except FunctionTimedOut as exc:
print(
f"rank {rank}: Extinct flame solve timed out at alpha = {ext_alpha}: {exc}",
flush=True,
)
solve_failed = True
break
except Exception as exc:
print(
f"rank {rank}: Extinct flame solve failed at alpha = {ext_alpha}: {exc}",
flush=True,
)
solve_failed = True
break

Copilot uses AI. Check for mistakes.

T_max.append(np.max(flame.T))
a_max.append(
np.max(
np.abs(np.gradient(flame.velocity) / np.gradient(flame.grid))
)
)

file_name = os.path.join(outdir, f"nonp_{label}_final_{n:04d}")
flame.save(f"{file_name}.yaml", name=f"solution_{label}")
save_flame_csv(flame, f"{file_name}.csv", cp_fuel_species)
Expand All @@ -383,6 +401,8 @@ def update_flame(flame, strain_factor):
flush=True,
)
# Restore last burning solution
if solve_failed:
flame = get_new_flame()
file_name = os.path.join(
outdir, f"nonp_{label}_{n_last_burning:04d}.yaml"
)
Expand All @@ -395,6 +415,7 @@ def update_flame(flame, strain_factor):

# Simulate counterflow flames at decreasing strain rates toward equilibrium
# Reload initial flame to start
flame = get_new_flame()
file_name = os.path.join(outdir, f"nonp_{label}_{n_init:04d}.yaml")
flame.restore(file_name, name=f"solution_{label}")
n = n_init
Expand Down
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