2020-04-06 Core Devs Meeting

Sprint planning checklist

Sprint team members

Sprint planning meeting items

Agenda

1. Round table updates

   1. David Hahn – Worked with V Lim on comparing to OPLS3-minimized structures. I have access to schrodinger, and have dome something like this before in Dec. Also worked on PMX workflow. I’ve put my changes onto my own fork, planning to merge back to their repo once I talk to Vytas. However there are lots of branches in main PMX repo, and master is still back in Python2. Getting close to release of benchmark dataset, with 13 targets. Next release will have more targets, and more data for existing targets (better structure resolution, more waters).

   2. Simon Boothroyd – Working on mixture studies and surrogate modeling

   3. Matt Thompson – Opened visualization PR, turns out Jaime did it better. Merged get_parameters PR. Met with Chodera about planning and benchmarking, planned new meeting with stakeholders for tomorrow. Will work on speccing out system object.

   4. David Dotson – Completed Issue 305, working on two others, need feedback. This week, will work with Jaime, Matt, John on ebnchmarking dashboard. Want to meet with Simon to start work on Evaluator. Want to do some reviews.

   5. Jeff Wagner – Several smaller things. Closed some issues, worked on GHA migration. Topology particle ordering changes.

   6. Jeff Setiadi – Working on fixing Evaluator on TSCC. Have kinda given up on TSCC. Willa Wang wants to do implicit solvent H-G, had to use GAFF for implicit solvent support. Will get gradients implemented after that.

   7. Josh Horton – Finished state enumeration, decided to do OE-only functionality for formal charge enumeration (Needs review!). Working on QCSubmit, but transition to GHA broke my tests – Something with ANI+QCF+QCEngine installation.

2. Review of assigned tasks last week

   1. JW – Cerutti support – Ongoing/Completed – Assignment remains / 3

   2. MT -- Take over dev docs branch – Added dev install instructions, made other edits. Advocate reviewing+merging. Advocate more separation between software and science documentation. / 3

   3. JW -- #281 – Incomplete – Assignment remains / 13

   4. JW – Chargeincrement PR – Incomplete – Assignment remains / 21

   5. JW – Torsion WBOs – Incomplete – Assignment removed

   6. DD – #305 – Assignment complete

   7. DD – #379 – Assignment remains / 3

   8. DD – #381 – Assignment remains / 3

   9. MT (primary) DD (secondary) QCA OpenMM energy evaluation – Ongoing – Assignment remains / 8

   10. DD (primary), MT (secondary). Start on knowledge transfer for OpenFF Evaluator handover → Assign a few issues – Ongoing, hard to find separable issues. Best approach may be to start with docs and see if there’s anything that needs improvement – Assignment remains for DD, MT removed. / 8 / 0

   11. MT – Appoint a git branching investigator (Due mid-april / new model adopted starting at 0.7.0 release) – Ongoing. Blocked on OE license issue, not sure if GHA changes the situation. Not clear how releases are decided/initiated. – Will continue discussion at follow-up to this meeting / 3

   12. JRG Migrate OFFTK CI to GHA – complete

Capacity usage:

MT: 14

DD: 14

JW: 37

1. New tasks (To be assigned Tuesday):

   1. Round trip serialization, whether to add to 0.7.0 milestone or put elsewhere?

      1. Add tests (that we expect to pass) / 3 – MT

      2. Decide/build consensus how to make current formats pass tests / not this week

      3. Implement behavior to support round-tripping through all formats

   2. OpenKim specification work – Load OpenFF systems in LAMMPS / 5 – MT

   3. Horton state enumeration PR review / 8 – MT

   4. Create infrastructure state diagram / 13 – DD

   5. Look into namespace package approach / 3

   6. Review developer docs PR / 2 – JW + DD

   7. Release openff-1.0.1 and 1.1.1 containing ion charges, or propose and gain consensus on another solution / 8 – DD

   8. Issue triage / 3 – JW

   9. Torsion WBOs / 21 – DD

Capacity usage:

MT: 14 + 16 = 30

DD: 14 + 44 = 58

JW: 37 + 5 = 42

1. Branching discussion – Kicked to later

Previous sprint summary

Details

Velocity tracking

Adjusted velocity tracking

Capacity planning

Potential risks

Sprint planning resources

Sprint boards and retrospectives

Team resources and definitions