diff --git a/src/lavello_mlips/verify_processed_omol25.py b/src/lavello_mlips/verify_processed_omol25.py index 9d1c47c..7f0cf5e 100644 --- a/src/lavello_mlips/verify_processed_omol25.py +++ b/src/lavello_mlips/verify_processed_omol25.py @@ -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): @@ -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 = {