2022-02-09 Thompson/Wagner Check in

General updates

• 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

• Medium reviews:

• https://github.com/openforcefield/openff-toolkit/pull/855

https://github.com/openforcefield/openff-toolkit/pull/1182 (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__