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setting pressure and a dummy temperature #32

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baperry2 merged 2 commits into from
Feb 9, 2026
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setting pressure and a dummy temperature #32

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313ca7a
setting pressure and a dummy temperature
SreejithNREL Feb 2, 2026
09e2f4d
fix formatting
baperry2 Feb 9, 2026
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2 changes: 1 addition & 1 deletion run_scripts/cantera/compute_nonpremixed_flamelets.py
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Original file line number Diff line number Diff line change
Expand Up @@ -241,7 +241,7 @@ def update_flame(flame, strain_factor):
# Create and Solve initial flame
gas = ct.Solution(mechanism, eos)
if metadata_file != "" and rank == 0:
gas.P = press
gas.TP = oxmix.T, press # putting a dummy temperature
save_table_metadata(gas, os.path.join(outdir, metadata_file))
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Copilot AI Feb 9, 2026

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This sets gas.TP using oxmix.T, but gas is later reused to construct the CounterflowDiffusionFlame. That means the initial gas temperature now changes (only when metadata_file is set and rank == 0), which can unintentionally affect the initial guess / convergence behavior of the first flame. To avoid side effects, use a separate ct.Solution instance for metadata, or set pressure while preserving the existing temperature (e.g., set TP using gas.T rather than oxmix.T).

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gas.TP = oxmix.T, press # putting a dummy temperature
save_table_metadata(gas, os.path.join(outdir, metadata_file))
# Use a separate Solution instance for metadata to avoid
# changing the initial temperature of `gas`
metadata_gas = ct.Solution(mechanism, eos)
metadata_gas.TP = metadata_gas.T, press
save_table_metadata(metadata_gas, os.path.join(outdir, metadata_file))

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metadata_file = ""
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Copilot AI Feb 9, 2026

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metadata_file is written once and then cleared, using the current loop's press. If pressures contains multiple values, the metadata will silently correspond to whichever pressure happens to be first on rank 0, which is likely incorrect for downstream consumers (the metadata includes a single nominal_pressure). Consider either erroring when multiple pressures are requested (as is done in compute_premixed_flamelets.py) or writing one metadata file per pressure/condition.

Suggested change
save_table_metadata(gas, os.path.join(outdir, metadata_file))
metadata_file = ""
base_name, ext = os.path.splitext(metadata_file)
pressure_tag = f"P{press:g}"
metadata_filename = f"{base_name}_{pressure_tag}{ext}" if ext else f"{base_name}_{pressure_tag}"
save_table_metadata(gas, os.path.join(outdir, metadata_filename))

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