⚡ Bolt: Replace iterrows with itertuples/to_dict for faster DataFrame iteration

[alinelena]

💡 What:
Replaced iterrows() with itertuples(index=False, name=None) or to_dict('records') across several pandas DataFrame iteration loops in the calculation scripts.

🎯 Why:
Iterating over a DataFrame using iterrows() is notoriously slow due to the overhead of creating a pandas Series for each row. By using itertuples (which yields named/standard tuples) or to_dict('records') (which yields dictionaries), the iteration speed is drastically improved because it bypasses the heavy Series construction.

📊 Impact:
Significantly reduces the overhead of inner loops processing large datasets (like reference energies and reactions), yielding a faster overall benchmark execution.

🔬 Measurement:
Run the calculations (e.g. MPCONF196, solvMPCONF196, elasticity) and observe improved processing times for the DataFrame iteration blocks. The changes can be validated by running the mock validation tests provided in the plan execution.

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PR created automatically by Jules for task 4555546651179645381 started by @alinelena

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