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Aims magnetic ordering

Open tpurcell90 opened this issue 1 year ago • 1 comments

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

Checklist

Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request title.

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  • [x] Code is in the standard Python style. The easiest way to handle this is to run the following in the correct sequence on your local machine. Start with running ruff and ruff format on your new code. This will automatically reformat your code to PEP8 conventions and fix many linting issues.
  • [x] Doc strings have been added in the Numpy docstring format. Run ruff on your code.
  • [x] Type annotations are highly encouraged. Run mypy to type check your code.
  • [x] Tests have been added for any new functionality or bug fixes.
  • [ ] All linting and tests pass.

Note that the CI system will run all the above checks. But it will be much more efficient if you already fix most errors prior to submitting the PR. It is highly recommended that you use the pre-commit hook provided in the repository. Simply run pre-commit install and a check will be run prior to allowing commits.

tpurcell90 avatar Jul 17 '24 16:07 tpurcell90

Tests fail because pymatgen dropped 3.9 support in the latest version

tpurcell90 avatar Sep 13 '24 21:09 tpurcell90

All tests that fail are in cp2k or lobster. I think this is ready for review

tpurcell90 avatar Oct 03 '24 15:10 tpurcell90

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 :).

JaGeo avatar Oct 03 '24 18:10 JaGeo

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

JaGeo avatar Oct 03 '24 18:10 JaGeo

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!

tpurcell90 avatar Oct 03 '24 18:10 tpurcell90

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 avatar Oct 03 '24 18:10 JaGeo