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Participants

Goals

  • PortalClient Training

    • BP will link slides here

    • PB – Are we still splitting dispersion calculation from functional?

      • BP – Good question. It’s all together in the new version. So if you’re running a lot of different functionals with dispersion correction, it may make sense to add a new specification for the dispersion correction.

    • PB – Can we access the new datasets in the new server?

      • BP – Yes, the new hardware is running a copy of the old server and the new server, and you can use either the old or new client to access it. We also have an ML version - Splitting out the old OpenFF instance, now have an OpenFF instance, a MolSSI instance, and an ML instance.

    • DD – And to emphasize - We should only be submitting using the NEW client to the NEW server, right?

      • BP – yes

  • Tutorial

    • For copy and paste: mamba create -n qcportal-tutorial -c qcarchive/label/next -c conda-forge qcportal nglview jupyter

  • MolSSI QCArchive user group

    • user questions / issues / feature request

    • server instance statuses

      • QCArchive Legacy

      • QCArchive OpenFF

        • currently retains everything from Legacy

      • QCArchive ML

      • QCArchive Validation

    • compute resources statuses

    • call for new users

    • trainings

      • upcoming PortalClient trainings

      • upcoming compute manager trainings

    • deployed stack versions:

      • QCArchive Legacy

        • 0.15.8.1

      • QCArchive OpenFF

        • 0.50.0b11

      • QCArchive ML

        • 0.50.0b12

      • QCArchive Validation

        • 0.50.0b12

  • New datasets

    • SPICE 2.0

    • OpenFF Optimization Diverse Fragments with Iodine (w/ ESPs)

    • OpenFF Optimization Hypervalent Sulfurs (w/ ESPs)

    • OpenFF DNA

  • Updates from stakeholders

    • OpenFF

    • Genentech

    • MolSSI

  • QCFractal development : sprint begins …

    • QCFractal v0.50.0 - imminent

    • v0.70.0 milestone:

  • Additional business

    • MolSSI QCArchive Working Group start date: 8/29

Discussion topics

Item

Notes

PortalClient Training : slides

  • Next major version is v0.50

  • Hardware backing servers is now sufficiently provisioned to handle load from users, compute, storage needs

  • Software stack changes:

    • web api: flask + gunicorn

    • auth: password + jwt

    • compute manager: just parsl

  • now features consistent terminology

    • database more relational than previous; db-constraint-based consistency

    • more done server-side

      • dataset submission, status checking; improves performance

    • emphasis on iterative fetching: can iterate over records instead of pulling everything down at once as a big blob

    • web API is more accessible; technically doesn’t need QCPortal client

    • ownership tracking: records belong to identities and groups; not yet used to enforce permission boundaries

  • Raw web API

    • browser can access records in a far more standard way

  • All calculations are records

  • Some records are services

    • e.g. TorsionDrive, GridOptimization, etc.

  • One dataset type per record type; all behave similarly

  • May bring back idea of collection as some kind of heterogeneous dataset, but not present as a concept right now

  • entry - typically the molecule input : the rows in a dataset

  • specification - method/basis/keywords : the columns in a dataset

  • in a dataset, the combination of an entry (row) and specification (column) refer to a record

  • primary object you work with is records, don’t directy work with tasks and services (though accessible as properties on records)

  • more usage of properties in records with automatic fetching (e.g. wavefunctions)

  • getting and querying

    • get_records(ids) returns list of records in same order as ids

    • query_records(...) returns an iterator, no guaranteed order of results

  • submit with add_*

  • only metadata, specifications and names of entries downloaded at first

    • full records only downloaded as requested

  • BP : have an old instance of QCFractal server running that serves requests from the old FractalClient; have an equivalent new QCFractal server running that serves requests from the new PortalClient

PortalClient Training : interactive

  • mamba create -n qcportal_tutorial -c qcarchive/label/next qcportal nglview jupyter

Action items

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Decisions

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