Pol Febrer Calabozo
Pol Febrer Calabozo
The discussion for this PR started in #446, but the final aim is very different from what I intended at the beggining of that PR, so I prefer to open...
When trying to optimize the DM calculation, I ran into the fact that you can use python's type annotations instead of cython special syntax to generate equally efficient C code...
Trying to close #58. I don't know exactly where do you want to put this functionality, but I open this PR with a working implementation that can be then reorganized...
Just as there is a very good standardized framework to read and write files (i.e. siles), I think it would be highly benefitial for `sisl` to have a standardized framework...
This PR implements a linear scaling algorithm to find neighbours. ## The algorithm It is mostly inspired by the method described [here]( http://www.acclab.helsinki.fi/~aakurone/atomistiset/lecturenotes/lecture03_2up.pdf). I don't know if it is the...
Could `BandStructure` be able to handle 2D band structures? Or would it make sense to create an object for them? It's very easy to enable `BandsPlot` to draw them, even...
Closes #420 I still need confirmation from @tfrederiksen that there's nothing super wrong with the way it can be used :) Is the code structure/arguments fine?
I was tired of having to think about how to build each heteroribbon and I've written a function to produce only **valid heteroribbons** (with no dangling bonds) specifying the **width,...
`EigenstateElectron.wavefunction` fails at `self.change_gauge("R")` if: - The parent is a geometry - Gauge is "r" - K is different than gamma because `change_gauge` doesn't contemplate that `self.parent` might be a...
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)...