2023-02-24 Thompson/Wagner Check-in meeting notes

General updates

• MT – I’ll have to run at 30 past

• MT – As manager, I’m asking who is responsible for determining what I develop in interchange

  • JW – Good question, will probably be a bigger discussion, let’s discuss next week.

• MT – As tech lead, how much do you care about our infrastructure working with SMIRNOFF FFs vs. AMBER ffs

  • JW – In-spec SMIRNOFF = 10, SMIRNOFF plugins = 8, AMBER stuff = 6 or 7.

  • MT – Asking because I need to check on current priorities, this is in line with what I thought.

  • JW – I’d be interested in a longer chat about new plugin interface - What it looks like, how closely intertwined with Interchange internals it needs to be.

  • MT – Could make for a longer conversation. There’s a design choice between “I provide a lot of automagic but it generally requires my involvement to make stuff”, and “the user has to write a method that produces an iterable of OMM forces”. Right now I have it set up kinda like the former, where the plugin doesn’t directly call OpenMM constructors, but Interchange handles it. I kinda like this approach, because for really tricky things the SMIRNOFF plugin will be able to directly make the OMM Forces, but for simpler cases they can lean on automagic.

  • JW – Calendar-wise, do you have a sense of where you want to get Interchange plugins to, and how many months it would take?

  • MT – For the upcoming release, I want to have a beta period for two weeks, and then two weeks of RC period. This will give a total of ~1 month of notice. To complete the migration, I’ll need to rebuild the existing SMIRNOFF plugins in the new format, and I have it in a format where it can be easily schlepped to an external smirnoff-plugins like repo.

  • MT – After I’ve migrated the plugins, the only thing that will be left is GBSA/JSetiadi stuff, and anything AHogan is doing.

  • JW – Nice, I’d be happy to help with the GBSA implementation.