2021_11_10 Mitchell/Wagner Check in

Participants

Item	Notes

Item

Notes

General updates

JW – Updated roadmap for 2022 Infrastructure Roadmap 2022 – Your major tasks are all around users guides, largely all in progress.
JW – Presented on major goals – Three big-picture things in community engagement could be a nice high-level plan. These may be good for plotting out future tasks/effort as you finish up initial tasks.
- The community is engaged with us
  - Quarterly workshops with >20 average external attendees
  - >15 annual active users across communication platforms
  - At least 5 annual unique external contributors to software
JW – Project planning meeting tomorrow. I’m going to try as reserve your bandwidth for documentation and user support, but I apologize if you end up tasked with infra or science support.
JW – Known install issue with M1 macs using conda-forge deps. Some conda distributions identify the M1 architecture as osx-64, but other as osx-arm64 . An M1 mac CAN install either package architexcture, and it will emulate the old osx-64 arch using “rosetta”. BUT a lot of our deps (at least mdtraj and ambertools, probably more) don’t have osx-arm64 packages and fail with confusing/blank errors.

To diagnose, run conda_info and see whether channel URLs are looking for osx-arm64 - If so, recommend the person download anaconda instead? (or find a way to change the virtual pacakge config to point to osx-64 architecture)
JM – Looks like you can change the channel
- (JM posted on relevant thread in #random)
JM – I spent a good amount of time this week contributing upstream. Fixed our issue, which was first identified in 2015(!).
- JW – I’m glad we’re contributing upstream – This is a great use of your OpenFF time!
- JM – I have some ideas for more that we can push up, including stuff from the bespokefit API templates.
JM – Working on setting up docs for bespokefit. It’s kinda nice starting from 0, since I have a lot of lattitude to organize it as I see fit.
- JW – Feel free to reach out to SB and JH to ask for a skeleton.
- JM – Kinda tricky to ask for a skeleton, working on how to lead a discussion into getting what I need.
JW – Bespokefit install instructions are kinda bespoke themselves. It may be good to start having an “authoritative” version of the install instructions while documenting bespokefit.
- JM – I’m already working on this! JH and SB met with me and we all are planning to get it on conda-forge.

PR clearance

Carry over to-dos