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Aims magnetic ordering #922
Aims magnetic ordering #922
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The Base FHI-aims schemas will also have to be modified
This is approximate as magnetic properties in aims are only done approximately
Facilitates calculations via making default InputSet Generators
Tests fail because pymatgen dropped 3.9 support in the latest version |
output.structure.properties is filled, fcc_ne_structure does not the equality assertion is therefore false
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 :). |
Co-authored-by: J. George <JaGeo@users.noreply.github.com>
@tpurcell90 Thanks! Will merge it as soon as the tests have run through! |
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! |
* 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>
Summary
Add magnetic ordering support for FHI-aims
Additional dependencies introduced (if any)
Checklist
Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request
title.
Before a pull request can be merged, the following items must be checked:
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