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General updates | JW – Thanks for reaching out to OE about packaging issue I’m preparing a live demo for the annual workshop. The plan is roughly to take a OpenFold output, add a ligand, (show off OpenFF stuff), and then pass it to OpenFE to do a bunch of free energy calcs. Are there any particularly cool interchange capabilities I should show off here? OMMFFs - I’m preparing a summary for lead team. Basically the end goal needs to be getting John to either commit to maintaining OMMFFs or explicitly disowning it. I think with the red tests we’ll have momentum from OpenFE as well. Is this summary correct
OpenMMForceFields is falling behind on maintenance in a way that will increase in severity in the coming year. Severity: 3/10 now, will become 6/10 in one year (it is and will be worse for OpenFE). Timeline if we do nothing: For next year, users can only make environments with both OpenFF and OMMFFs with python 3.10. After that there will be no tested combinations of OFFTK and OMMFFs that people can install. Root cause: In GAFF 2.2.20, released in AmberTools 23, some parameters/atom types were used in an unhandled way. So until that was fixed (which it still isn’t), OpenMMForceFields was pinned to AmberTools<=22. AmberTools 22 is only built for Python 3.10, not 3.11. We follow NEP29, which has us only building packages for python >3.10 currently.
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Trello | https://trello.com/b/dzvFZnv4/infrastructure |
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