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)
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