mdanalysis
mdanalysis copied to clipboard
New guesser interface broke behaviour downstream
Several mdakits' CI broke overnight with the following error: ValueError: there is no reference attributes in this universeto guess types froma
This means that the new guessers interface did a breaking change that we aren't aware of.
This will need to be fixed before the 2.8 release.
I'm just out but can look at this in an hour or so!
Prolif also fails because we removed the guessers interface: ModuleNotFoundError: No module named 'MDAnalysis.topology.guessers'
Similarly pytim fails because it attempts to call guess_types but it no longer exists: https://github.com/MDAnalysis/MDAKits/actions/runs/11422930196/job/31781508635#step:10:33
cc @Marcello-Sega - this is where we're tracking the breaking changes from the guessers update: https://github.com/MDAnalysis/MDAKits/issues/217
I have raised #4749, #4750, and #4751 as issues that need fixing before the release.
@lilyminium and @IAlibay I put both your names on this omnibus issue as the two people with best insight into what needs to be done.
You also already created PRs addressing all the sub-issues (thank you!) so I assigned the issues to the PR authors so that it's clear that we are actively working on the problems.
Please ask for help where needed.
I created the post https://github.com/MDAnalysis/mdanalysis/discussions/4758 as an official note.
This is now done as far as I know.