2022-06-10 Thompson/Wagner Check-in meeting notes

General updates

• Charge regression tests -

  • JW – I think discrepancies are acceptable, this is not blocking to approval from me.

• VSite energy test

  • MT – Still working on this. I’ll call a meeting after the annual meeting.

• Package maintenance questions

  • Who reviews recharge PRs? LW?

    • JW – Yes, LW should review recharge PRs. I envision it getting somewhere like bespokefit, where the infra team could do bugfix PRs with no additional approvals, but LW would need to be involved for behavior/API changing PRs.

• MT – Anything else that needs doing?

  • JW – Making the next ff14sb port release - BAsically needs stereomarks removed (all @ signs) and the fractional_bondorder_method fixed, then record the script that does it (can load the 0.0.2 FFs, make the changes, and write back out, then just upload this script as a release asset). There should be an energy test for T4 lysozyme that you can run to ensure nothing’s broken, but removing stereomarks shouldn’t break anything anyway.

Issue/PR clearance

• (Cleared some PRs)