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Aims magnetic ordering #922

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merged 18 commits into from
Oct 3, 2024

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tpurcell90
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@tpurcell90 tpurcell90 commented Jul 17, 2024

Summary

Add magnetic ordering support for FHI-aims

Additional dependencies introduced (if any)

  • Will need an updated pymatgen version once the corresponding changes there are added

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Tests fail because pymatgen dropped 3.9 support in the latest version

tests/ase/test_jobs.py Outdated Show resolved Hide resolved
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All tests that fail are in cp2k or lobster. I think this is ready for review

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JaGeo commented Oct 3, 2024

I had a quick look. This looks very good to me.

Maybe, you could also think about adding a bit more documentation on this part of the code in a future PR. Currently, people will mostly find the VASP workflows :).

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JaGeo commented Oct 3, 2024

@tpurcell90 Thanks! Will merge it as soon as the tests have run through!

@JaGeo JaGeo enabled auto-merge (squash) October 3, 2024 18:25
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Maybe, you could also think about adding a bit more documentation on this part of the code in a future PR. Currently, people will mostly find the VASP workflows :).

The FHI-aims team in general is starting to write some tutorials for using atomate2 with FHI-aims. I will refine upon those and add them here once I get the time to do all of that. Thanks for the quick review!

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JaGeo commented Oct 3, 2024

Maybe, you could also think about adding a bit more documentation on this part of the code in a future PR. Currently, people will mostly find the VASP workflows :).

The FHI-aims team in general is starting to write some tutorials for using atomate2 with FHI-aims. I will refine upon those and add them here once I get the time to do all of that. Thanks for the quick review!

That's awesome. I am looking forward to it. Thanks!

@JaGeo JaGeo merged commit 480f75e into materialsproject:main Oct 3, 2024
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@utf utf added the feature A new feature being added label Nov 12, 2024
hrushikesh-s pushed a commit to hrushikesh-s/atomate2 that referenced this pull request Nov 16, 2024
* Add tests for magnetism

The Base FHI-aims schemas will also have to be modified

* ADd magnetism job for FHI-aims

* Modify the Aims Schemas to run with magnetism workflows

* Add magnetic ordering support for FHI-aims

This is approximate as magnetic properties in aims are only done approximately

* Add magnetic ordering jobs

Facilitates calculations via making default InputSet Generators

* Update to pymatgen 2024.9.10 for new aims interface

* fix lint error

* Default phonon tests no longer needed with latest pymatge

* Remove properties in ASE jobs test

output.structure.properties is filled, fcc_ne_structure does not
the equality assertion is therefore false

* Fix ASE jobs test

* Update src/atomate2/aims/schemas/calculation.py

Co-authored-by: J. George <JaGeo@users.noreply.github.com>

---------

Co-authored-by: J. George <JaGeo@users.noreply.github.com>
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