sisl
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zerothi
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Dear developers, I'm sharing some routines to calculate transport properties using SIESTA and sisl. I'm not sure if this submit is done the properly nor I'm an actual developer, so...
@tfrederiksen @pfebrer this is a first stab at 449. I am starting to grow on the idea. However, as you can see in this PR, there are many places in...
Here in `Geometry.translate2uc`, `nsc` is used to understand which axes to translate: https://github.com/zerothi/sisl/blob/8d6da596972b77451376b5492c42ba490f1bec2c/src/sisl/_core/geometry.py#L1741 I think it should check for periodic boundary conditions instead, no?
We are trying to write a .nc file for a tbtrans simulation using a Hamiltonian read with sisl (0.14.3) from a Wannier90 run. Since the Wannier90 Hamiltonian has complex terms,...
**Describe the feature** I think this would be more natural. instead of `[io, jo, a, b, c]`, it should return `[io, jo], [a, b, c]`
> > It seems to me that line 35 is then wrong, no? > > Oh, I see. Yes, indeed `index=1` would give the spin density and not the down-component...
E.g. in the case of `Geometry` there are implementations to convert from/to ASE atoms. So with a simple wrapper it should be easy to support: ```python import ase import sisl...
**Describe the feature** @pfebrer did #608 in response to #606. I have been looking around on `typer` and trying to get a grasp of where the project is heading. I...
**Describe the bug** Running tests when building sisl with `WITH_FORTRAN=OFF` will create errors. It isn't fully clear to me whether we should have a global variable: ```python sisl.build.with_fortran ``` which...