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Expose bespoke worker settings #120

Merged
merged 2 commits into from
Feb 17, 2022
Merged

Expose bespoke worker settings #120

merged 2 commits into from
Feb 17, 2022

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SimonBoothroyd
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Description

This PR begins to expose worker settings through the python API and CLI, including the number of cores and maximum memory available to QC engines such as psi4. Currently only the QC server makes use of these settings.

Status

  • Ready to go

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codecov bot commented Feb 17, 2022

Codecov Report

Merging #120 (34b8b5c) into main (6ee8d11) will increase coverage by 0.19%.
The diff coverage is 98.94%.

@SimonBoothroyd SimonBoothroyd merged commit aa56667 into main Feb 17, 2022
@SimonBoothroyd SimonBoothroyd deleted the worker-settings branch February 17, 2022 18:29
@jthorton
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@SimonBoothroyd thanks for taking this on, this is a great start it would be great if we could next
parallelize the torsiondrives so that the worker could run multiple optimisations simultaneously.

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2 participants