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Use multiprocessing in ETKDG benchmark validation#190

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scal444 wants to merge 2 commits into
NVIDIA-BioNeMo:mainfrom
scal444:split/etkdg-parallel-energy
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Use multiprocessing in ETKDG benchmark validation#190
scal444 wants to merge 2 commits into
NVIDIA-BioNeMo:mainfrom
scal444:split/etkdg-parallel-energy

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@scal444 scal444 commented Jun 1, 2026

It was an unneeded bottleneck.

scal444 added 2 commits May 29, 2026 14:09
`_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.
@scal444 scal444 requested a review from evasnow1992 June 1, 2026 13:23
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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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