Page Comparison

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1. Elect new tasks

   1. Guide/example for making new parameterhandler / 8

   2. Review new AmberTools RC / 3 – JW

   3. CHARMM-GUI integration – (debug parmed converting to CHARMM issue / 13

   4. Blog post about file formats and move to SDF / 8 doing, / 3 or 5 for reviewing

   5. Coordinate discussion at best practices session – Git commit practices, branch merging (squash vs. not?) practices, gitmoji, PR etiquitteetiquette, how to apply bugfixes from master on top of last commit. / 3 Review visualization PR / 2– JW

   6. Have FFs know which XML(s) they were loaded from / #477 / 5 implement / 2 review - DD/MT

   7. Review Simon’s plotting PR –

      Github link macro
      link https://github.com/openforcefield/nistdataselection/pull/69

      / 3

   8. Attend best practices workshop / 8 – All

   9. Pick up release testing PR / 5

2. Review previous tasks

   1. Miniconda updates – Done

   2. DDoS URL protection – Done

   3. JW – Cerutti support / 3 – Complete, 0 hours used, no contactReview QCEngine PR – 3 – DD

   4. JW – Chargeincrement PR / 21 – 5 spent, unblocked on major design issue – Remains @ 13

   5. DD – #379 / 3 – Done

   6. DD – #381 / 3 – Done

      MT (primary) DD (secondary) QCA OpenMM energy evaluation – Ongoing / 50 – Assignment remains

   7. Review QCEngine PR – 3 – DD

   “Prototype run” of whole benchmarking backend+frontend, with limited data / 8 – MT

   8. DD (primary), MT (secondary). Start on knowledge transfer for OpenFF Evaluator handover / 21 / 0 – Opened #226, replacing internal attribute with attrs – Assignment remains, not urgent, looking at evaluator 0.2.0 release (a month or two out) / 13

   9. DD – Torsion WBOs / 21 – Some work, assignment remains

   10. 1.0.1 and 1.1.1 cutting + OFFTK SFI rebuild / 3 – JW + DD – Done

   11. Provide feedback to DD on #381 / 2 – JW – MT did instead

   12. Issue triage – 5 – JW – Incomplete, assignment remainsmoved to MT, with JW as secondary

3. Ongoing tasks (effort this week)

   1. MT (primary) DD (secondary) QCA OpenMM energy evaluation / 21

   2. MT – System design / 21

   3. JW – Cerutti support / 3

   4. JW – QCFractal management / 13

   5. DD – QCArchive onboarding / 5

   6. JW – Organizational meetings / 5

   7. DD (primary), MT (secondary). Start on knowledge transfer for OpenFF Evaluator handover / 21 / 0

4. Measure capacity

   1. JW – 2142

   2. MT – 47

   3. DD – 58

5. Review open OFFTK PRs

   1. Review visualization PR / 2 – DD

6. Assign new tasks

   1. “Prototype run” of whole benchmarking backend+frontend, with limited data / 8 – MT

   2. Review new AmberTools RC / 3 – JW

   3. Coordinate discussion at best practices session – Git commit practices, branch merging (squash vs. not?) practices, gitmoji, PR etiquette, how to apply bugfixes from master on top of last commit. / 3 – JW

   4. Have FFs know which XML(s) they were loaded from / #477 / 5 implement – DD / 2 review – MT

   5. Review Simon’s plotting PR –

      Github link macro
      link https://github.com/openforcefield/nistdataselection/pull/69

      / 3 – DD

7. Measure capacity

   1. JW – 48

   2. MT – 57

   3. DD – 65