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2022-02-09 Thompson/Wagner Check in

2022-02-09 Thompson/Wagner Check in

Owned by Jeffrey Wagner, created
Last updated: Feb 15, 2022 by Karmen Condic-Jurkic

Participants

  • @Matt Thompson

  • @Jeffrey Wagner

Discussion topics

Item

Notes

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Notes

General updates

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  • Resources CU provides (that OMSF could to replace):

    • OpenEye license

      • JW added MT to OE license channel on OFF slack

    • Zoom room

      • MT is still being onboarded to OMSF, needs to get added to slack by Karmen, then should have access to omsf-staff channel where JW got a zoom account by asking KCJ.

    • Linux workstation

      • MT – I’m working on an old MBP from grad school, could use a dedicated workstation. Not sure whether to get a beefy tower in my apartment or use remote hosts

      • JW – It may be good to sneak on to a university cluster for big stuff if you choose to go remote. We could also get as-needed allocations for AWS compute, but I’d want to constrain it to make sure it never becomes significant on the org budget.

  • Fix CI

    • openff/toolkit/tests/test_molecule.py::TestMolecule::test_chemical_environment_matches_OE

  • Check on things pushed from last week

Followups

 

Refactor to openff.units.elements by mattwthompson · Pull Request #1182 · openforcefield/openff-toolkit (JW responded to remaining blocker)

 

 

Blockers/PRs

  • Vsites

    • JW – I need to get these to you, I understand you’re blocked until I do.

  • TypedMolecule name

  • PRs

    • Elements PR

    • TIP3P OFFXML fix

    • Upstream Topology.__add__

Action items

Decisions