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Participants

Goals

  • Updates from MolSSI - Public QCArchive

  • User questions / issues, new submissions

  • Infrastructure needs / advances

Discussion topics

Item

Presenter

Notes

MolSSI - Public QCArchive

Ben

  • Development on next branch will slow over next 6 months

  • Portal release probably needed soon

    • DD: have one issue encountered Wednesday with Lorenzo in the client; will investigate and try the band-aid of making the client code try both, or change the REST model to be stricter

      • find ID, share with Ben

  • Working on the renewal; thank you for everyone who added a blurb for how QCArchive enabled new science

  • JW: MolSSI educational resources in particular are another area of high value for this community, and OpenFF in particular

User questions / issues


  • DD: Simon, anything you need for industry benchmark dataset?

  • SB: no, I think these are just bugs on the toolkit side; nothing needed at this time on the QC* side

  • JW: toolkit behaves differently depending on when it sees mapped smiles vs. unmapped smiles

  • TG: noticed that the server availability appears to have decreased over the last few months; appears down for 10 - 20 minutes

    • BP: the public Fractal Server?

    • TG: yes, next time I get a ‘connection refused’ will reach out to see if we have corresponding activity in the public server logs

  • DD: Gen3 torsion set, technically ready to go

    • SB: haven’t had a chance to give it a look; let’s wait to submit this so we can give the industry benchmark set more time to complete

  • DD: Gen3 Opt set in preparation by Hyesu; where does this fit in priority?

    • SB: keep industry benchmark on top for now

  • JW: connectivity filter


Action items

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Decisions

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