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Client for FAH resources, reference implementation for compute service #7

Merged
merged 79 commits into from
Jul 23, 2024
Merged

Client for FAH resources, reference implementation for compute service #7

merged 79 commits into from
Jul 23, 2024

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dotsdl
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@dotsdl dotsdl commented Sep 27, 2023 •
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Closes #1, #3.

@dotsdl
Added initial client for FAH resources, init for compute service
c4bc367 
Closes #1.
@dotsdl
Added async_cycle, async_execute to compute service; cleaned up settings
8e2970a
@dotsdl
Added custom execute_DAG to compute service
250cbd1 
Uses a process pool for CPU-bound units, async/await for Fah units
@dotsdl
Black!
82b559b
@dotsdl
Added env file, moving some things around for live prototyping
2e7e075
@dotsdl
Added compute models for FahAdaptiveSamplingClient
0149ae0
@dotsdl
Working on FahOpenMMSimulationUnit, where each unit execution corresp…
f9cd028 
…onds to a FAH RUN

Building out API points in FahAdaptiveSamplingClient to support this
unit, since it is largely responsible for managing its own state on the
work server.

Considering ways of making the work server support partial execution, or
at least not compute the same FahOpenMMSimulationUnit twice from the
same Task twice.
@dotsdl
Added FahCoreSettings structure, still populating
690d69f
@dotsdl dotsdl mentioned this pull request Oct 17, 2023
Closed
dotsdl added 21 commits October 23, 2023 21:56
@dotsdl
Refining adaptive sampling client; added in project files manipulation
bd9a681 
Adding in run files manipulation next, followed by clones, gens. I think
the model we want to use will generate these imperatively, but will need
to verify this will work with @jcoffland.
@dotsdl
Adding more methods to adaptive sampling client
5ae1d7f 
Trying to give clear, relatively atomic methods for file interactions,
RUN, CLONE creation, etc.
@dotsdl
Added openmm-core settings
395de86
@dotsdl
Black!
23dd61f
@dotsdl
Live testing, env file trimming
0a8db84
@dotsdl
Fixes to urljoin usage
1b250a8
@dotsdl
Small fix to list_projects
2049f75
@dotsdl
Hammering away...
4d1c173
@dotsdl
Additional model fixes for FahAdaptiveSamplingClient
f6c72bb
@dotsdl
Added ability to create projects using CLI
24d3365
@dotsdl
Added FahComputeServiceIndex; fleshing out execution codepaths
5194e8b
@dotsdl
Almost finished with a workable protocolunit
6dedd5d
@dotsdl
Few more additions
2420ad5
@dotsdl
Adding in selection of Tasks based on eligible Protocols
1bd9170
@dotsdl
Black!
688b887
@dotsdl
Added mock WS RESTful API for test suite
1e95d6e
@dotsdl
Moving some things around
e6df371
@dotsdl
Additional test apparatus, more mock WS endpoints, etc.
b7efa69
@dotsdl
Black!
d08155a
@dotsdl
Added project file upload and download to mock API, tests
7550472
@dotsdl
Black!
6a7c9d6
@dotsdl
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dotsdl commented Jul 9, 2024

Also, during my deployment testing I realized we've made an oversight in the design of how we interface ProtocolDAG execution with the FAH PRC(G) system. Instead of a Task mapping to a CLONE, we should instead have a ProtocolUnit map to a CLONE, since a given Task's ProtocolDAG may in principle feature any number of ProtocolUnits that are FahSimulationUnits. This means that for a single Task, it's possible multiple FAH CLONEs will be performed.

Fixing this isn't too difficult given how we've laid things out, but making this adjustment will require changes in a few places.

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dotsdl commented Jul 15, 2024

Addressed this today; we now use Task-ProtocolUnit pairs to map into FAH CLONES instead of just Tasks.

dotsdl
dotsdl commented Jul 23, 2024
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Addressed all comments! Waiting for CI, then merging!

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Congrats @dotsdl

@dotsdl dotsdl merged commit d9971ee into main Jul 23, 2024
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@dotsdl dotsdl deleted the fahcompute branch July 23, 2024 15:39
@dotsdl dotsdl mentioned this pull request Jul 23, 2024
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@ianmkenney ianmkenney ianmkenney requested changes

@hmacdope hmacdope hmacdope approved these changes

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FAHComputeService for execuing FAH-based Protocols via a Folding@Home work server
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@dotsdl @codecov-commenter @hmacdope @ianmkenney