General updates | MT – I’ll be offline afternoons Eastern time next week. JW – Thanks for continuing to do my job - TK releases, PR porting, and user support - the last few weeks. JW – Now that vsites are merged, I'm working on topology/hierarchy interop. Tests are passing now but I still need to trawl around and figure out what details are left to do. JW – Anonymous tip that industry may want a bespokefit single file installer JW – OpenFF units prints out OFFXMLs without * signs, and with Angstrom symbol - Not reverse compatible. Can we fix before alpha? Still using supercomputer at UCI? Â
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PR and issue clearance | EP 0005b Working on updating electrostatics to be compatible with 0.4 spec MT – I’ll push on getting the relevant changes into the toolkit and interchange. MT – I don’t like how versions are stored as floats. Could open a PR to improve this JW – It’d be fine to store these as version objects. I’d love a PR that does that.
ChargeIncrementHandler bugs - Lots of weird cases that are only tested in Toolkit unit tests, showing up as failing when using interchange in create_openmm_system. Fixing these in Interchange - MT is working on this now. Lots of other little things uncovered, not a big deal. JW – Ok to turn off LGTM on toolkit? MT – Yes please. And I think we should turn it off on all repos (Turned off LGTM, verified that MT also has permissions to enable/disable)
create_openmm_system can take a toolkit registry, from_smirnoff can't
Door #1 is to not accept toolkit_registry Door #2 is to copy toolkit behavior Door #3 is a big refactor to do like context management
JW – Let’s handle this in create_openmm_system, before we call from_smirnoff - Can use context manager trick from
MT – If you like, I could open a PR for this. JW – That would be great - It’ll realistically actually get done if you work on it. MT – WIll do, I’ll include this in the PR to remove from_interchange
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