Comments (1)
Hi, I've (finally) made it so the generate_slabs
function can take a pymatgen Structure object as the bulk structure. So you could add magmoms to the bulk with add_site_property()
, pass it to surfaxe and the magmoms will get propagated as the slabs are generated. Not really sure where to really put the visualisation bit so might just leave it out for now if that's alright 😬
from surfaxe.
Related Issues (14)
- Create separate function for writing POSCARs and VASP input sets into different directories HOT 2
- Line length HOT 1
- Accessibility features
- Implementation of non-VASP codes
- implement unittesting HOT 1
- missing command line interface HOT 1
- multiprocessing to speed up surface generation HOT 1
- [SUGGESTION] Adding pre-commit hooks for linting/formatting the code HOT 1
- error using `parallel=False` HOT 1
- customise the number of parallel workers HOT 1
- JSON serialization error `Object of type int32 is not JSON serializable`
- electrostatic_potential along another axis HOT 1
- Uploading to PyPI
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from surfaxe.