We are working on a date, but it is probable that we’ll hold it in 2023.
Updates
DN
OpenFF governing board meeting
OpenFF governing board meeting notes editing
OpenFF governing board meeting follow up email
DN - we talked about the decision making process about new items and features. The GB is okay with us making the day to day decisions, but we should always bring major things to them. Features prioritization is our prerogative.
DD - Should we come up with a “code of conduct”?
DN - I can talk about that with Karmen.
OpenFF Confluence sanitization
OpenFF meeting invites sanitization
OpenFF Zenodo update (failed, but took me a lot of time)
OpenFF lead team meeting
OpenFF website updates (industry partners and how to join tab)
OpenFF ff-release meeting (meeting, notes and follow up)
MT
Partially offline last week
Interchange 0.2.2
Small improvements to Amber export
A bug with zero-residue system fixed by somebody from Treeline Biosciences
Atom names now passed through from information provided by toolkit, or atom names if Atom.name is empty
Includes openmmforcefields and from_openmm examples
Possible bug with circular imports in toolkit
Does not appear to happen with conda builds
Difficult to reproduce with pip-based installs
The fix is in, but hesitant to make a new release if this is not an issue to users
DD
Protein-ligand benchmarks
working on compute system, test suite for fah-alchemy
CI is up on fah-alchemy, including standing up Docker instance of neo4j
worked with Ivan on perses protocol; got protocol working, now he's putting it into a nice form for my usage in fah-alchemy
worked with Mike on settings feedback in gufe
merged protein-ligand-benchmark#52 with Irfan; working on fixes to Python lib to accommodate in protein-ligand-benchmark#78
QCArchive
new prod environments PR up on qca-dataset-submission#316; waiting for review from Pavan before merge/deploy
Updating deployment environments, including geomeTRIC 1.0
Persistent issues with carboxylate parameters, same as what was brought up a few weeks ago. Considering punting on this, not fitting new parameters and just removing the failing optimization datasets from this training - this seems to be a different issue, not needed in order to get an initial protein parameter set out.
Ge
Generating validation plots (ddE, RMSD, etc. histograms) for proposed carboxylate split