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⚡ Bolt: [performance improvement] Replace slow df.iterrows() with to_dict('records')#77

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bolt-optimize-iterrows-9409760642698562973
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⚡ Bolt: [performance improvement] Replace slow df.iterrows() with to_dict('records')#77
alinelena wants to merge 1 commit into
mainfrom
bolt-optimize-iterrows-9409760642698562973

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@alinelena

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💡 What: Replaced df.iterrows() with df.to_dict('records') in src/lavello_mlips/verify_processed_omol25.py. Removed .to_dict() calls on the row variables since they are now native Python dictionaries instead of pandas Series.

🎯 Why: df.iterrows() creates a new pd.Series object for every single row, causing massive overhead when building dictionaries over large datasets (100k+ rows).

📊 Impact: Converting to a dictionary of records first speeds up row-by-row iteration by approximately 20x compared to iterrows(). This eliminates a significant stall when loading the Parquet file during verification.

🔬 Measurement: Profiled locally. 100k rows with iterrows() takes ~13.35s, whereas to_dict('records') takes ~0.60s. Can be verified by running verify_processed_omol25.py on a large dataset and timing the parquet loading phase.


PR created automatically by Jules for task 9409760642698562973 started by @alinelena

Replaced df.iterrows() with df.to_dict('records') in verify_processed_omol25.py to eliminate a massive performance bottleneck. The old approach yielded a pandas Series for every row, whereas to_dict('records') produces native dictionaries 20x+ faster. Removed redundant .to_dict() calls on the new dictionary objects.

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