2022-06-06 Interchange adoption Meeting notes

Scope: user adoption scope and regression testing

• MT: regression testing environment ( ) uses OpenEye, not RDKit or AmberTools because the OE envs have been found to be more reproducible

• JW: reminder that Interchange still does not support GBSA or custom ParameterHandlers, which are necessary for some fitting and science efforts

  • People who need these should continue staying on 0.10.x, which will continue being maintained until Interchange supports them

  • No more backdoor to old code paths in 0.11.x, to save on maintenance costs

• MT: virtual sites not supported on OpenFF topologies now

• MT: more standard implementation of FF settings, where PME is used for periodic, but not for non-periodic (see OFF-EP-0005)

• VSite tests: JW approves Simon’s replacement tests, except:

  • Changing version from 0.10.2 to 0.10.6

• JW: proposes energy tests to check corner cases in exclusions

  • MT: agrees

Interchange approver

• Replacing Simon with Jeff, with no objections / unanimous agreement from all present

Status

• MT: some single-molecule tests are failing, due to charge differences. Still investigating why

  • JW: how much energy should we spend on this?

  • LW: we should figure out why they’re different – if it’s runtime differences, should know if that’s the case

  • MT: planning to spend some time in the next couple days on this

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Next steps

• MT will work on charge comparison failures

• JW will update project plan to say vsite tests are the 0.10.6 test suite + a single molecule energy comparison from that test suite

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