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⚡ Bolt: [performance improvement] optimize dataframe iteration - #116

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bolt-optimize-df-iter-14907987310001069741
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⚡ Bolt: [performance improvement] optimize dataframe iteration#116
alinelena wants to merge 1 commit into
mainfrom
bolt-optimize-df-iter-14907987310001069741

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@alinelena

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💡 What: Replaced df.iterrows() with df.to_dict('records') when processing Parquet records in verify_processed_omol25.py.
🎯 Why: iterrows() is an anti-pattern in pandas for large datasets because it incurs huge overhead by creating a new pd.Series object for every single row. Converting the DataFrame to a list of native Python dictionaries pushes the iteration into optimized C code and returns lightweight dicts, which are perfectly suited for building the parquet_by_sha and parquet_by_argone_rel lookup tables.
📊 Impact: Significantly faster script execution time for verification of large datasets, bypassing the heavy pandas Series construction loop.
🔬 Measurement: Running the verification script on large Parquet and ExtXYZ files will show a drastically reduced "Loading Parquet file..." phase compared to the original code.


PR created automatically by Jules for task 14907987310001069741 started by @alinelena

Replaces the slow `df.iterrows()` with `df.to_dict('records')` in `verify_processed_omol25.py`. The `iterrows()` method creates a new Series object for every row, which causes major overhead in large datasets. Converting the entire DataFrame to a list of dicts first is significantly faster and more memory efficient for these lookups.

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