sisl
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zerothi
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
I exposed the convertion from orbital name to `n, l, m, Z, P` as an static method. This can be very convenient for the visualization module (and maybe other cases)...
The proposal of a `nanoribbon` geometry (#201) with edge-saturated atoms opened the idea to have more generally a method to complete bonds in geometries by adding extra atoms. This branch...
I though it could be useful to have a class to store multiple geometries. This came to my mind when I needed to treat an animation, therefore I have also...
**Describe the feature** Title says it all. Probably this should only be in fdf since then we can read the Hamiltonian and associate it simultaneously with the gauge.
**Describe the feature** Create a common md loop structure in out sile, and parse...
**Describe the feature** Currently the Categories used for geometries are limited in use. @tfrederiksen initial idea in #202 spawned this whole category stuff. Now the problem with the categories is...
We need to figure out whether we need two CLI for plotting and for GUI handling. I am starting to more advocate one CLI for both. ```bash sgui ase sgui...
Do you think it could make sense that all progress bars shown in sisl could be disabled/enabled with just one parameter? E.g. with an env variable `SISL_PROGRESSBARS` or some global...
**Describe the feature** This might be more appropriate since `pyamg` shouldn't require any special format of the input matrix. So better do it like this to make it compatible with...