Nick Papior
Nick Papior
**Describe the feature** Enable nambu spin components. 16 elements. This would also require that density matrices etc uses a generic method for converting matrix elements to spin directions etc. This...
Do you think there can be a way to treat associated data in a general way? E.g. imagine in `Geometry` you keep an `_associated_data` dictionary pointing to objects that are...
**Describe the feature** An ideal tool is to read a `RUN.fdf` (like `btd`) and read the electrode H and device H (optionally also DM) and compare the electrode regions to...
**Describe the issue** numpy dropped 3.8 in 1.25 release (June 2023).
**Describe the bug** The documentation for the sliced decorated methods does not get through. I am currently not aware of exactly why, they are properly using the `functools.update_wrapper` calls, and...
The tests in viz are assuming everything is already there. This is wrong, they should xfail in case the dependent module is not importable, it breaks many things, including conda...
**Describe the feature** Since Siesta has bumped to CODATA units, it would be nice if sisl could swap between different unit conversions for the different versions.
**Describe the bug** **Reproducable code** ```python C1 = Atom(6, R=1.1) C2 = Atom(6, R=1.2) g = Geometry(.., [C1, C2]) g.write("DEVICE.nc") ``` This results in failures.
**Describe the bug** The problem occurs when the lattice is different from the `Geometry.lattice`. **Reproducable code** ```python lattice = H.geometry.lattice.untile(3, 0) grid = sisl.Grid(0.2, geometry=H.geometry, lattice=lattice) grid.plot() ```
**Describe the feature** Enable reading fhiaims matrices: - [ ] hamiltonain - [ ] overlap - [ ] density matrix