⚡ Bolt: [performance improvement] Replace df.iterrows() with to_dict('records')#91
⚡ Bolt: [performance improvement] Replace df.iterrows() with to_dict('records')#91alinelena wants to merge 1 commit into
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…ds') Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
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What: Replaced
df.iterrows()withdf.to_dict('records')insrc/lavello_mlips/verify_processed_omol25.py.Why: Iterating over large Pandas DataFrames using
.iterrows()is a known performance anti-pattern and creates significant bottlenecks, especially when verifying large Parquet files against ExtXYZ data.Impact: Converting the DataFrame to native Python dictionaries first is significantly faster, reducing iteration overhead massively (expected >10x improvement on row traversal).
Measurement: Run
python test_perf.pywith mock data or execute the verification script on large actual.parquetfiles and compare execution times before and after the change.PR created automatically by Jules for task 17295794534215170432 started by @alinelena