2022-08-03 Thompson/Wagner Check-in meeting notes

General updates

Release planning

• Remaining core package to-dos

  • Toolkit

    • Insertion code handling

    • Validate examples for new state / ensure an example covers hierarchy stuff

    • Speed up topology.atom_index / other lookups (not necessary on release day)

    • Improve molecule conversion docs (not necessary on release day)

    • Check perceive_residues behavior for assgning residue numbers at disulfide bridges (not necessary on release day)

    • Others?

  • Interchange

    • Vsite validation?

• Ecosystem packages that need updates

  • ForceBalance PR

  • Evaluator (no PR?)

  • Fragmenter (no PR)

  • OpenMMForceFields (no PR/not necessary?)

  • QCSubmit (Also will need updates for QCF API break in a month or two)

  • BespokeFit (Also will need updates for QCF API break in a month or two)

(worked on vsites and debugging)