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Participants

Discussion topics

Item

Notes

General updates

Individual updates

  • JW

    • I’ll be out next Monday

    • Vsite test cases - Working on defining full input space that exercises all vsite inputs, should be able to condense this down into minimal input space for tests

    • Dedicated all of thursday to closing PRs, closed 3. I’m not sure that we can realistically ever close all of those at this rate.

      • DD – Can other folks take over some PR reviews?

      • JW – Some of the issues are pretty complex, not sure that everyone is well-suited to review, but we can handle it case by case

      • MT – I’ve opened lots of PRs recently, This is a narrow window of time to bring in API breaking changes. The volume of PRs from me may decrease a little moving forward

    • Worked with DN on project planning/all hands presentation. He’s picking up info really quickly.

      • DN – Thanks. I’ll be pinging other members of the team to get more feedback on the organization. Please let me know if any diagrams are wrong or things are missing.

    • Working on biopolymer release - Still doing import/export tests for residues and chains. OpenMM is the hardest

  • DD

    • Protein-Ligand Benchmarks

      • first working group meeting is tomorrow; will be preparing agenda today based on discussions with Jeff and Diego on what we need from the working group upfront

        • JW – Do we want to prepare for this before the actual meeting?

        • DD – I was going to prepare an agenda myself, I’m happy to involve you in the agenda setting process. This is a kickoff meeting

        • DN – I won’t follow the deep technical details, but I’ll be involved at the process/planning level

        • JW – I’d like to make sure that we frame this project in a way that puts DN and/or I in a position to guard DD’s focus and prevent changes from coming in at the wrong time.

        • DN – I’m planning to keep track of approvals/decisions, the backlog, and to keep the board of directors informed of what’s happening.

    • QCArchive

      • new QCFractal release is out; aiming to deploy new prod environments today to PRP and Lilac

        • thanks Pavan for the review!

      • worked with Ben on hardware solutions for QCArchive to meet both MolSSI's and OpenFF's needs; also worked with him on technical bits for datasets in next version

        • We’d like users of QCPortal to attend the next few weeks' QC* calls, since Ben will be asking for feedback before the release

    • Partner Benchmark

      • merged a few PRs on openff-benchmark; need to cut a new release this week after Lorenzo gives review on openff-benchmark#100

    • CLI tooling

      • spun up work on openff-gopt; this is more background work, not urgent but want to use it as a testbed for CLI ideas

  • MT

    • Not-fully-cheminformatics-valid molecule infrastructure

    • Units refactor and elements refactors merged

    • Small releases for units and utilities packages

    • Bugfixes for HJ

    • Virtual sites hell

    • Bespokefit conda package

  • CC

    • Out Friday (Feb 18) to Wednesday (Feb 23) for Biophysical Society meeting

    • Submitted TorsionDrives for scanning sidechain dihedrals for capped 1-mers (PR here) - thanks PB for review!

      • Blocked in exec-lifecycle by mamba failure

    • Continued work on LiveCoMS review

    • This week, I will start preparing a spec for biopolymer benchmarks: more details about ShiftX installation and input, sources of Karplus parameters, expected changes in Evaluator

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