2020-03-30 Core Developers Meeting notes

Progress reports

Dotson

• Nothing yet – Onboarded last week

Thompson

• Not a ton – Onboarded last week

• Worked on #551 to implement parameterhandler.get_parameter – Needs review

Boothroyd

• Worked on mixture feasibility studies, working on codebse for surrogate mdoeling

Horton

• Defended thesis

• Adding CMILES functionality to OFFTK – Needs review?

• Adding state enumeration, available in newest release of RDKit

• First draft of QCSubmit working. Need to set up Travis testing.

Hahn

• Worked on free energy difference workflow – “PMXWorkflow”, based on de groot scripts. Original code needs refactor, new workflow not yet public. Some question about “ownership” – I am not free to give it away, since it’s not clearly mine. Would like to post somewhere public.

• Continued on PLBenchmark repo

Wagner

• Onboarded new SSs and Cerutti

• Working on SDF charge I/O. SDFs are complicated and not isomorphic to OFFMols.

  • SB – Pick one serialziaton format for OFFMols on disk

  • DD – A C++ codebase would be able to read a standard serialization format. Or other projects could use a python interoperability layer to load our molecules

  • SB – We should stick with objects being in one language

  • JW + SB – If we use Pydantic to define our object model, we should be able to dump out a language-independent schema represenataion of our data structure.

  • DD – Agreed

• Working on chargeincrementmodel PR – Need to check with Yuanqing.

• Working with Gokey on virtualsite support – Expect changes to Topology and Molecule

Task delegation

• 

  • Cerutti support

  • QCA OpenMM energy evaluation

  • Start on knowledge transfer for PE handover → Overlaps most with Dotson

  • Appoint a git branching czar (Due mid-april / new model adopted starting at 0.7.0 release)

  • Slay the OpenEye license/branching beast