2021-04-16 QCFractal User Meeting notes

Compute

David

• DD: now handling both Lilac and PRP, Trevor on UCI

• Completed some datasets this week

  • TorsionDrive benchmark update #173

  • OpenFF Aniline Para Opt v1.0 #200

• Almost done with Amide Torsion Set v1.0 #196

User questions

• JH: being able to get data into a QCFractal Server without using a manager

  • DD: been on my wishlist as well, need to pull out components of manager into a usable library

  • DD: would we want an uploader of existing OptimizationResult objects?

    • JH: that is of interest as well as another possibility

    • DD: could do both submission of existing OptimizationResult; this functionality would work for an executor

    • JH: bespoke-fit and QubeKit would both benefit from this

  • SB: would it be possible to use e.g. SQLite instead of Postgres with a Fractal?

    • DD: I believe we are using some postgres-specific features in the server, so may not be possible

    • BP: confirmed, jsonb usage (could be worked around), do have some column properties, but not a whole lot of other postgres-specific features

    • wouldn’t be impossible to use SQLite, but currently not a priority

• TG: how close would having different storage options be to a client with persistent caching?

  • DD: the client refactor includes caching locally of complete results, so repeated calls to server of mostly-complete datasets won’t be slow

  • TG: could you take those cached results, or results period, and ship them to another server?

  • DD: since we’re moving in a direction away from working directly with ids for the user interface, this becomes more feasible

Infrastructure

• Compute tagging via Github labels

• Dataset index status

• Industry Benchmark set submission too large

  • BP: any way you can batch this?

  • JH: think it’s bailing on .save()

  • DD: could getting process pool-based submission working address this, since it will include chunked saves?

    • JH: I think so

  • BP: limit is currently 50MB

    • The limit is imposed by nginx

    • will up to 100MB

  • DD: [committed] complete process pool batching of submissions

• DD: on performance, client.modify_tasks appears to only take on id at a time, though suggests it should work otherwise

  • BP: working on fat object ability to avoid two-pass queries of optimization, then molecule

  • dovetails with performance and caching on client side

  • DD: we’re also working to e.g. make it so getting result status for a collection doesn’t require pulling the whole result; so lightening some calls as well