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-- lower priority -- Parallelization over number of molecules instead of trials per molecule #56

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marcelmbn opened this issue Oct 8, 2024 · 0 comments
Open

-- lower priority -- Parallelization over number of molecules instead of trials per molecule #56

marcelmbn opened this issue Oct 8, 2024 · 0 comments
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enhancement New feature or request

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@marcelmbn
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Currently, the parallelization exploits parallel approaches for generating a molecule. However, the bottleneck is the finalization of the last calculations once a compound is found.
This would be overcome by searching in parallel for different molecules of num_molecules.

Alternative

Break the ongoing calculations (xtb or orca) once a compound is found.
@marcelmbn marcelmbn added the enhancement New feature or request label Oct 8, 2024
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