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⚡ Bolt: [performance improvement] Refactor iterrows to itertuples for faster iteration#684

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bolt/refactor-iterrows-1198171667807176769
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⚡ Bolt: [performance improvement] Refactor iterrows to itertuples for faster iteration#684
alinelena wants to merge 2 commits into
mainfrom
bolt/refactor-iterrows-1198171667807176769

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@alinelena

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💡 What:
Replaced df.iterrows() with df.itertuples(index=False, name=None) for standard tuple access and df.to_dict('records') when dictionary key access is required in calculation and analysis scripts.

🎯 Why:
Iterating over Pandas DataFrames with iterrows() is a known performance bottleneck. It yields a Series object for each row which incurs substantial overhead. Moving to itertuples() and to_dict('records') significantly accelerates the iteration speed inside frequently evaluated loops.

📊 Impact:
Significantly reduces execution time during DataFrame iterations, which occur often during benchmark analyses parsing Reference values across many models.

🔬 Measurement:
To verify the improvement, examine the reduced runtime when evaluating tests or benchmark calculations that utilize read_excel followed by dictionary look-ups of labels. Compare the performance against previous iterrows implementations.


PR created automatically by Jules for task 1198171667807176769 started by @alinelena

…ormance

Refactored `df.iterrows()` inside `ml_peg/calcs/conformers/solvMPCONF196/calc_solvMPCONF196.py`, `ml_peg/calcs/conformers/MPCONF196/calc_MPCONF196.py`, `ml_peg/calcs/utils/gscdb138.py`, and `ml_peg/calcs/bulk_crystal/elasticity/calc_elasticity.py` to use `df.itertuples()` and `df.to_dict('records')`.

Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
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…ormance

Refactored `df.iterrows()` inside `ml_peg/calcs/conformers/solvMPCONF196/calc_solvMPCONF196.py`, `ml_peg/calcs/conformers/MPCONF196/calc_MPCONF196.py`, `ml_peg/calcs/utils/gscdb138.py`, and `ml_peg/calcs/bulk_crystal/elasticity/calc_elasticity.py` to use `df.itertuples()` and `df.to_dict("records")`.
Ran ruff formatter to ensure double quotes in dictionary inputs.

Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
@joehart2001 joehart2001 closed this Jul 9, 2026
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2 participants