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MDAnalysis / install-mdanalysis

Action to install MDAnalysis
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MDAnalysis develop incompatible with numpy 2.0 #9

Closed lilyminium closed 2 months ago

lilyminium commented 2 months ago

Related to https://github.com/MDAnalysis/cookiecutter-mdakit/issues/129 -- perhaps we should be pinning numpy here for now?

Retriggering last week's CI yields failures for micromamba as well, so this may go beyond pip: https://github.com/MDAnalysis/install-mdanalysis/actions/runs/9531795135/job/26546804394

IAlibay commented 2 months ago

Assuming CI passes on latest changes here: https://github.com/MDAnalysis/mdanalysis/pull/4620#pullrequestreview-2133812705

The best approach is to fix the wheel building for MDA imho. This will avoid potential dependency clashes and/or further issues if you happen to pick up numpy before or after this action.

so this may go beyond pip

From a brief look, this is still pip related - the problem, as I see it, is that we're building MDA with a non 2.0 version but when picking up dependnecies (during the latter half of the pip install) it just picks up a newer version of numpy (because it can).

IAlibay commented 2 months ago

Ok I re-ran the last cron CI job and things seem to be good now: https://github.com/MDAnalysis/install-mdanalysis/actions/runs/9531795135

Are you happy with this solution @lilyminium ?

lilyminium commented 2 months ago

Yes that's perfect, thanks for the fix @IAlibay!