sisl
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zerothi
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
**Describe the feature** It would be great to allow reading in fhi-aims hamiltonians. In this way we could have an all-electron Hamiltonian access point. @ialcon here your help could be...
I would like to add a method to interpolate values from a `Grid`, given some coordinates. I have looked into it and it seems like the way to go is...
Following discussion in #688 I think it would be nice that categories facilitated classification. Imagine you have three categories `cat1`, `cat2` and `cat3`. There could be a nice way of...
We need to rework the documentation. This has been a long-standing wish, by everybody... :) The purpose of this issue is to track documentation progress, and to propose new documentation...
Related to #606. This PR tries to convert the `sisl_toolbox` CLI to typer. More importantly, it tries to create a framework for sisl CLIs to be created from type hints....
Green light from my side to merge. Should we open an issue with the aim to address the zigzag heteroribbons more generally later? _Originally posted by @tfrederiksen in https://github.com/zerothi/sisl/issues/648#issuecomment-1822651981_
**Describe the feature** Currently the categories are quite strict in the sense that they provide the functionality to check individual atoms. However, there are cases where it could be valuable...
**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...
Atom categories are very powerful to select atoms, but they are not documented at all on the HTML documentation.
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...