Use multiprocessing in ETKDG benchmark validation#190
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`_energy_diff_summary` gains a `num_threads` parameter; when > 1, MMFF energy evaluation runs in worker processes via `process_map`. Wired up from `main()` with `args.rdkit_threads`, so the same flag that controls the timed RDKit run also speeds up the (untimed) validation step.
evasnow1992
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Jun 1, 2026
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Since --rdkit_threads is now overloaded, we may want to update its help text on line 274 to reflect the expanded behavior. Other changes look good to me.
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It was an unneeded bottleneck.