2023-07-25 OpenFF QCA Working Group Meeting 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