Thomas Purcell
## Summary Make the Fermi energy an optional output because it is not always reported by FHI-aims. ## Checklist Work-in-progress pull requests are encouraged, but please put [WIP] in the...
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...
## 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...
## Summary The aims magnetism test should now work. ## Checklist Before a pull request can be merged, the following items must be checked: * [x] Code is in the...
## Summary Major changes: - moved FHI-aims specific content into a separate package (pyfhiaims) for ease of maintenance (stop multiple libraries from implementing the same basic interface) ## Todos If...