Aims magnetic ordering
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
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Tests fail because pymatgen dropped 3.9 support in the latest version
All tests that fail are in cp2k or lobster. I think this is ready for review
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 :).
@tpurcell90 Thanks! Will merge it as soon as the tests have run through!
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!
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!