⚡ Bolt: [performance improvement] Replace iterrows with to_dict('records')#82
⚡ Bolt: [performance improvement] Replace iterrows with to_dict('records')#82alinelena wants to merge 1 commit into
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…rds')
Replaced slow `df.iterrows()` iterations with `df.to_dict('records')`
in `verify_processed_omol25.py` to prevent instantiation of pandas
Series per row.
Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
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💡 What: Replaced
df.iterrows()withdf.to_dict('records')inverify_processed_omol25.pyfor iteration. Also updatedrow.to_dict()downstream since the row is already a dictionary.🎯 Why: Using
df.iterrows()is notoriously slow because it instantiates a pandasSeriesobject for every row. Converting the entire DataFrame to a list of native Python dictionaries first avoids this massive overhead and simplifies subsequent data extraction logic.📊 Impact: Faster execution when verifying Parquet and ExtXYZ data, especially as the number of rows increases, since dictionary iteration avoids Python's object creation bottlenecks inside pandas.
🔬 Measurement: Run the script over a large parquet file (e.g.
verify_processed_omol25 --parquet <large_file.parquet> --extxyz <file.xyz>) and measure the execution time of the loading/parsing phase.PR created automatically by Jules for task 10954432978240546100 started by @alinelena