2022-04-12 Meeting notes

move bespokefit support to infrastructure team

• Immediate - Acting as backup for user support

• Immediate - Reviewing/direct-merging "obvious maintenance" (like dependency update) PRs without your/Simon's involvement

• May 13 - Acting as primary for user support (but pinging you pretty frequently for hard questions)

• May 27 - Reviewing/direct-merging "bugfix" PRs without your/Simon's involvement

• June 27 - Reviewing/direct-merging "API extension" PRs without your/Simon's involvement

• July 15 - Making releases without your/Simon's involvement

• July 30 - Reviewing/direct-merging "API breaking and behavior changing" PRs without your/Simon's involvement

DC, JH, and JW approve this timeline

bespokefit paper results

• JH – Finished calculations for the paper (reviews paper draft).

• PB – Did you use the ligand fragment set? I found some missing bond and angle parameters.

  • Related issue (but not using ligand fragment set mols)

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user testing

• DC – BSwope conversation is running a bit thin - We’ve opened up to other users and are starting to get chatter on the issue tracker.

• (General) – JH will have a meeting with Xavier Lucas, JW will ensure a member of the infrastructure team is there to learn.

  • DM – Invite others who may benefit from this?

  • JW – I’d push back on that, in case XL needs to share screen, it may be unwanted to have more sets of eyes.

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• DC – In June, there’s a CCP BioSim conference in the UK. I suggested that JH gives a talk on BespokeFit there. I assume that’s OK.

• JH – Yup, should I circulate the talk for review/approval beforehand?

• JW + DM – No need to seek approval, but it’s nice to circulate for feedback.

• DM – I’d love to have a copy of the talk for review and archival/future material.

• DC – And we’re coming up on the next stage for the paper publication process. So expect to hear about that in a ~week.