General updates | MT – Offline Fri JW – Bespokefit 0.2.1. Gonna wait a few days for critical problems to be reported before we announce on #general. JW — MForster may reach out to you, he’s OMSF’s new community manager. Please spend an hour or two of your time to get him up to speed if he reaches out and make him feel welcome. If he asks for major features/more than 2 hours of work, feel free to use your judgement and let me know, or ask me for prioritization. JW — I had MOsato open issue from core-devs on Interchange, happy to put it in Toolkit if it was mistargeted MT – This is a great quality issue. Would love more like this. JW – Great. This isn’t urgent - MO has a workaround, but it would be good to put this in the next bugfix release. MT – Handling this sort of thing is super complex, reminds me of crazy slack notification flowchart JW – Would love to work together on a giant information flow table/chart
JW — Expect Toolkit 0.13 very soon (multicomponent PDB loading). I’ll bring in other PRs as available. May deprecate Molecule.from_polymer_pdb in favor of Topology.from_multicomponent_pdb, since the latter is strictly a superset of the former’s functionality. But it’s so young that I’m hesitant about deprecating it so soon. MT – Kinda on the fence, it’s not clear that the Molecule method should be removed. JW – Ah, I’ll just have the MultipleMoleculeInPDB error tell people to use Topology.from_pdb
MT – Invite willa to OFF org JW – Clear boundaries with WWang/research project? MT – Worked for ~2 hours with her the other day, was really interesting. Thing she ultimately wants in the OMM System is an extra Force, with two things in it: A separate tag for charge and another for polarizability. So out of the box it couldn’t read the partial charge since it expected the special tag, but I worked that out with a special Collection. I couldn’t install the plugin she was using out of the box because of some clang option, so I pseudocoded a new plugin that she should be able to finish. MT – OpenFF side of this should be done. The plugin is the remaining thing for her to finish. I’m basically done with my effort commitment here but I’ll judge further requests as they come, in case I have good leverage in fixing her stuff. MT – Started https://github.com/openforcefield/MPID_plugin with Interchange plugin for WWang.
MT – Looked a bit more into pandas 2.X changes, wanted to see whether anything else was going to have trouble. Seems to be clear in our ecosystem outside Evaluator, all silent on the issue tracker there so this isn’t widespread. So I think we’re ok to pin to pandas 1 for now and solve this in the coming months. JW – I’ll probably approve Josh M’s docs PR and start redirecting traffic there. Then in the future we can have individual package docs redirect install instructions to that
|