⚡ Bolt: [performance improvement] Refactor iterrows to itertuples for faster iteration#684
⚡ Bolt: [performance improvement] Refactor iterrows to itertuples for faster iteration#684alinelena wants to merge 2 commits into
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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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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>
💡 What:
Replaced
df.iterrows()withdf.itertuples(index=False, name=None)for standard tuple access anddf.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 toitertuples()andto_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_excelfollowed by dictionary look-ups of labels. Compare the performance against previousiterrowsimplementations.PR created automatically by Jules for task 1198171667807176769 started by @alinelena