Job Launcher Phase 2 Design

m2ms / fragalysis-frontend

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Job Launcher Phase 2 Design #839

Open duncanpeacock opened 2 years ago

duncanpeacock commented 2 years ago

Re-validate the design based on our experience/discussions following phase 1.

Consider:

Is the end-to-end process in: https://docs.google.com/document/d/1JsfzqstUOZ4F6v4QIiq2OkrOrwZWYXSBr4TZtrphPxI/edit?usp=sharing still valid. Extract to new document.
How to convert result SDF files from Squonk to Fragalysis format
Updates to compound set upload process -> iron out what to do in case of failed celery tasks (catchable errors and non-catachable errors) (Celery beat?? to check for failures)

Other issues to consider if use to be expanded:

Solve the token refresh
Job definitions api to replace the file on the frontend for phase 1. I.e. The backend gets the job definition directly from Squonk and then enriches it with Fragalysis related material -> how will this be added?

duncanpeacock commented 2 years ago

Initial design for discussion here: https://docs.google.com/document/d/1V_5K74sxKCJUCEBCg3Pv54NgLDHiAYhqO0XRDXTgPoM/edit?usp=sharing

Important points for discussion:

"Required" parameters for compound set upload that are not currently in the Squonk results SDF file. Are these required? From the documentation here: https://discuss.postera.ai/t/providing-computed-poses-for-others-to-look-at/1155, it seems that we might possibly be able to generate these from the inputs/options, but I don't know enough about the computed sets to be sure.
It would be good at this point to make a list of the jobs that Diamond might like to run when we roll this out to we can work out a "definitive" list of the file types that need to be transferred from Fragalysis to Squonk.

phraenquex commented 2 years ago

Must include

(@tdudgeon) fixing file destination (e.g. new directory for each job).
Hiding filenames from user / provenance-based naming (including in RHS tabs)

duncanpeacock commented 2 years ago

As promised, a new version of The job_launcher phase 2 design document is ready for review here: https://docs.google.com/document/d/1V_5K74sxKCJUCEBCg3Pv54NgLDHiAYhqO0XRDXTgPoM/edit#

Hopefully it covers everything you want in this particular epic. Tim has already made some comments/clarifications. I would be interested to hear other views.

Estimates are included in the 'Roadmap' section - but we've carried them forward to Rubens' Epics_ALC2, so we can discuss them there.

duncanpeacock commented 2 years ago

Agreed in meeting 05/05/2022