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⚡ Bolt: Replace df.iterrows() with df.to_dict('records') #71

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⚡ Bolt: Replace df.iterrows() with df.to_dict('records') #71

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10 changes: 7 additions & 3 deletions src/lavello_mlips/verify_processed_omol25.py
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Original file line number Diff line number Diff line change
Expand Up @@ -77,8 +77,12 @@ def main() -> None:
)

logger.info(f"Loaded {len(df)} records from Parquet.")
parquet_by_sha = {row["geom_sha1"]: row for _, row in df.iterrows()}
parquet_by_argone_rel = {row["argonne_rel"]: row for _, row in df.iterrows()}

# Use to_dict('records') for performance instead of iterrows
records = df.to_dict("records")
parquet_by_sha = {row["geom_sha1"]: row for row in records}
parquet_by_argone_rel = {row["argonne_rel"]: row for row in records}

logger.info(f"Loading ExtXYZ file from {args.extxyz} (this may take a moment)...")
all_atoms = read(str(args.extxyz), index=":")
if not isinstance(all_atoms, list):
Expand Down Expand Up @@ -108,7 +112,7 @@ def get_dump_entry(at):
info = dict(at.info)
rel = info.get("argonne_rel")
pq_row = parquet_by_argone_rel.get(rel)
pq_data = pq_row.to_dict() if pq_row is not None else None
pq_data = pq_row if pq_row is not None else None
return {"xyz": info, "parquet": pq_data}

duplicates = {
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