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2021-07-21 BespokeFit meeting notes

2021-07-21 BespokeFit meeting notes

Date

Jul 19, 2021

Participants

  • @Joshua Horton

  • @Mateusz Bieniek

  • @David Mobley

  • @Daniel Cole

  • venkat a

  • @Pavan Behara

  • @Chris Ringrose

  • @Simon Boothroyd

  • @Jeffrey Wagner

Goals

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Discussion topics

Time

Item

Presenter

Notes

Time

Item

Presenter

Notes

15 mins

Bespokefit smirks bug

@Joshua Horton

15 mins

Thoughts on Executor refactor

@Simon Boothroyd

  • SB – It’d probably be an improvement to use a more RESTful approach.

    • The executor class is particularly well-suited for breaking into microservices. Right now it’s got a bunch of multiprocessing use internally, which makes it slow/complex. So I propose that we break it into a bunch of microservices using RESTful apis.

    • Each microservice would have its own storage and backend, which should make things easier to record and debug.

    • JH – This is super cool. So you’d set up a kinda persistent server/set of servers?

      • SB – Yes

    • SB – Other part of proposal is to use QCEngine directly instead of QCFractal. This is similar to my QCEngine PR #305.

    • JH – Would this be a slight duplication of effort? We’d need to run our own molecule database

      • SB – It would be slightly duplicative, but we’d have control in the ways that we need (for example, identifying molecules by SMILES instead of geometry)

    • Should this go into the initial bespokefit release?

      • (General) – This should make it simpler than going through a bunch of multiprocessing queues and a QCF snowflake

    • Should we put this through QCEngine or geopt?

      • QCEngine is kinda unmaintained/slow on PR reviews. So we should either use this as a plugin or put it into geopt

10 mins

Meaning of negative force constants

@Daniel Cole @Mateusz Bieniek

  • MB