Performing live tests against `alchemiscale` 0.5.0-beta.1

OpenFreeEnergy / alchemiscale-fah

protocols and compute service for using alchemiscale with Folding@Home

MIT License

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Performing live tests against `alchemiscale` 0.5.0-beta.1 #12

Open dotsdl opened 3 months ago

dotsdl commented 3 months ago

Will use this PR to track observations and any changes needed to accommodate issues.

dotsdl commented 2 months ago

Minimization performed on the work server proved to be a massive performance bottleneck. This is being addressed in the openmm-core. We will need to add the new settings exposed by the core to this PR, and make use of them.

dotsdl commented 2 months ago

Also added #13 as an issue to solve later; would like to give users of this protocol defaults that don't generally result in really short FAH WUs.

dotsdl commented 2 months ago

@hmacdope raised a good point: we likely need to specify minimum core numbers/versions that we support for a given alchemiscale-fah release. If possible, it would be even better to enforce this at runtime for the FahAsynchronousComputeService, perhaps by checking each configured PROJECT's project.xml.