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BUG: `ValueError` in `test_magnetic_orderings`

Open janosh opened this issue 1 year ago • 7 comments

@tpurcell90 i skipped the test_magnetic_orderings you added in https://github.com/materialsproject/atomate2/pull/922 in this commit https://github.com/materialsproject/atomate2/pull/1056/commits/e7ac0250365c75b1b5d348245277ad75766efb6a. it started failing when upgrading to the latest pymatgen. i couldn't figure out why it started failing. if you have time, could you take a look?

janosh avatar Nov 14 '24 18:11 janosh

Yes I can do this today

tpurcell90 avatar Nov 15 '24 19:11 tpurcell90

I found the problem, it is in pymatgen. I will create a PR there and discuss with @ansobolev about the change.

tpurcell90 avatar Nov 15 '24 20:11 tpurcell90

@janosh The pymatgen fix was just merged in so this should now work

tpurcell90 avatar Dec 11 '24 16:12 tpurcell90

thanks for letting me know. we're still waiting on a new release, right?

janosh avatar Dec 11 '24 19:12 janosh

Ya, I am not sure when the next pymatgen release will be, but it should work with the new one

tpurcell90 avatar Dec 11 '24 20:12 tpurcell90

@tpurcell90 You can always ask nicely on the repo for a release. Usually, the release follows quite fast. 🙂

JaGeo avatar Dec 11 '24 20:12 JaGeo

Okay I asked about a new version in the PR for this fixed

tpurcell90 avatar Dec 11 '24 20:12 tpurcell90