pymatgen icon indicating copy to clipboard operation
pymatgen copied to clipboard

Add modification to aims input to match atomate2 magnetic order script

Open tpurcell90 opened this issue 1 year ago • 0 comments

How it deals with spins is not through magmoms, but FHI-aims uses magmoms exclusively

Summary

Modifying FHI-aims inputs to work with the magnetism workflows in atomate2

Todos

If this is work in progress, what else needs to be done?

Checklist

  • [x] Google format doc strings added. Check with ruff.
  • [x] Type annotations included. Check with mypy.
  • [x] Tests added for new features/fixes.
  • [ ] If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

tpurcell90 avatar Jun 12 '24 17:06 tpurcell90