2021-08-17 QCSubmit : GridOptimization requirements meeting notes

Owned by David Dotson, created
Last updated: Aug 17, 2021
1 min read

Participants

  • @Joshua Horton

  • @David Dotson

Goals

  • Scope out necessary components, potential challenges, of GridOptimization support in QCSubmit

Discussion topics

Item

Notes

Item

Notes

Review of QCFractal GridOptimization collection type

  • JH: will need to add selectors for distances and angles, already have dihedral

    • probably do SMARTS-based

  • DD: looks like GridOptimization in QCF is very similar to Torsiondrive

    • service-based, generates optimization records from gridoptimization spec

    • geometric would get specified in optimization spec

  • Conclusions posted to the issue:

Action items

Decisions

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