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⚡ Bolt: Optimize Pandas DataFrame iteration in verification script#88

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bolt-optimize-dataframe-iteration-17542885594803547960
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⚡ Bolt: Optimize Pandas DataFrame iteration in verification script#88
alinelena wants to merge 1 commit into
mainfrom
bolt-optimize-dataframe-iteration-17542885594803547960

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@alinelena

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💡 What: Replaced the slow df.iterrows() iteration over a Pandas DataFrame with the much faster df.to_dict('records') approach in src/lavello_mlips/verify_processed_omol25.py. Also updated downstream usage from row.to_dict() to dict(row) since the rows are now native Python dictionaries instead of Pandas Series objects.
🎯 Why: Iterating over Pandas DataFrames using iterrows() is notoriously slow due to the overhead of creating Series objects for each row.
📊 Impact: Significantly speeds up the row processing loop during property validation of Parquet files against ExtXYZ files.
🔬 Measurement: Run python -m pytest tests/ to verify that no functional regressions have been introduced.


PR created automatically by Jules for task 17542885594803547960 started by @alinelena

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Replaced the slow `df.iterrows()` iteration over a Pandas DataFrame with
the much faster `df.to_dict('records')` approach in
`src/lavello_mlips/verify_processed_omol25.py`. Also updated downstream
usage from `row.to_dict()` to `dict(row)` since the rows are now native
Python dictionaries instead of Pandas Series objects.

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