Thinking about WBO stuff – Parity between OE and AmberTools
Also working on graph convolutional net implementations for partial charges and WBOs
MT –
Org work/interoperability
Opened + merged a bunch of toolkit PRs
Some discussion on interfacing with legacy force fields
Started looking at strawman repo
Fixed constraints in openmm export
Met with biosimspace
Continuing with conversion/energy matching tests
DD –
Improved unit tests on openff-benchmark optimize
Focusing this week on getting new release out
Need to decide what to do with Swope’s iodine message
Going to see many partners finish calculations this week
QCA – Added use of conda caching to error jobs. Looking at other areas where we can add new features.
PEPCONF – PB and TG have discovered many useful things that will improve our success rates on hard molecules. Need to figure out how to implement them.
Will work with Xavier Lucas on ANI torsiondrives – Will plan on adding this to openff-benchmark
PB –
WBO fitting experiments and benchmarking
Tried to submit another set of genentech molecules, hit some validation errors. Working with JH to resolve.
Merged QCSchema roundtrip – Had to fix some test decorators.
Will there be a new forcebalance release to prepare for the openff.toolkit move?
JW – Yes, I’ll help bug Lee Ping about this. Also the 0.9.1 release will have an equivalent, one-time-only 0.8.4 that has all the same features.
JW –
Made a reproducing test+bugfix PR for WBO conformer dependence thing
Thanks SB for work on biopolymer SMARTS matching. I'm working with Connor Davel of Boulder to do more performance profiling
Benchmarking – Prepared mirror image deduplication PR (will defer to season 2). Also opened PR to make stereochemistry errors on export treat molecules as error_mols.
Spent a lot of time/energy on communicating with Andrew Dalke. Could help us with big molecule representation and toolkit interoperability issues.
MT – Our development practices are particular. It would be good to include our PR flow in the contract to ensure that work is done appropriately in our ecosystem.
0.9.1 release
We will cut 0.9.1 this week
JW will back-port PRs to 0.8.4rc branch
Plan of action:
JW will TRY to back-port all PRs, but if there’s any smoke, he’ll just back-port PRs that are necessary for benchmarking (check with SB on whether any current fitting experiments are using 0.8.X?)
JW will ping MT to do a “smoke check” before merging 0.8.4 cherry picked commits.
Release process will have some additional steps/constraints:
BEFORE cutting 0.9.1
0.8.4 should be cut
AFTER cutting 0.9.1
Benchmarking will need to update production environments to get off omnia/label/rc and pull stable
In release announcement, say that this is the last release to support python 3.6
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