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@tpurcell90 tpurcell90 commented Mar 10, 2025

Summary

The aims magnetism test should now work.

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@tpurcell90
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This can merge in once the pymatgen update is possible

@JaGeo
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JaGeo commented Mar 10, 2025

Yeah. Should hopefully be possible soon. OpenMM tests behave weird again. Will try to fix them and then see....

@tpurcell90
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No rush, I was just checking to see if that was the fail point on here since the test pass locally.

@esoteric-ephemera esoteric-ephemera enabled auto-merge (squash) August 12, 2025 00:15
@esoteric-ephemera
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@tpurcell90 I'm seeing that some of the magnetic moments are None when running the AIMS magnetism test - any ideas if this is an issue on pymatgen's side for the AIMS input set?

@tpurcell90
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Let me check what is going on here later today

@tpurcell90
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This looks to be on the pymatgen side. I will fix this once: materialsproject/pymatgen#4260 gets merged in

@esoteric-ephemera
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Great thanks!

auto-merge was automatically disabled August 19, 2025 15:09

Head branch was pushed to by a user without write access

@tpurcell90
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This should now work if the latest pymatgen and pymatgen-io-aims are installed. Should I add the new aims extra to strict as well?

@esoteric-ephemera
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Good question - given the precedent with abinit and amset, I don't think you need to put them in strict unless there's a conflict with the most recent version of another package like pymatgen

@tpurcell90
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At this point I think it works with the master version of pymatgen with the aims plug in locally, so I can confirm once that is pip accessible

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esoteric-ephemera commented Aug 20, 2025

Great thanks! I'll bump the pymatgen dependence once it's released and merge if all the tests pass

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3 participants