Pol Febrer Calabozo

Geometry collections

3

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...

Enabling/disabling progress bars globally

7

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...

Allow extra dimensions in grid

3

I think it could be quite useful to facilitate the processing that grids allowed extra dimensions. My thought arised from the need to have `spin` and `E` (energy) dimensions, but...

Discussion on API to initialize MultiplePlot.

11

Discussion so far on https://github.com/zerothi/sisl/pull/339 (with @zerothi, @tfrederiksen ): **Pol:** ```python grid.plot(represent=["imag", "real"], varying="represent") ``` This would draw both the imaginary and real contributions in the same plot, while ```python...

Check common symmetries in Geometry and Grid

1

Yet another new issue :) I'm just dropping ideas as they come to my mind so that they stay here as possible things to do. I hope you don't mind....

Use PeriodicTable without instantiating

3

Hi Nick, is there a reason why you need to instatiate the `PeriodicTable` class to get the information? Not a big deal, but seems strange :)

Names not preserved in Geometry.rotate

8

I had some geometry with asigned names (groups of atoms). I wanted to apply several rotations applying this names, but after the first one the names were lost and therefore...

Pdb parser not working?

3

**Describe the bug** I can't read pdb files and when I write geometries in pdb format visualization softwares are not able to understand it. Is this a known issue? Is...

Calculate psi values on a sparse grid, to accelerate multiple calculations.

17

This PR addreses #493. Concept and implementation details --- The basic idea is to compute orbital values and store them in a sparse data structure. For now, the orbital values...

Reuse orbital products in density calculation for multiple DMs

10

If one wants to calculate the `LDOS(E)` from a set of density matrices for different energies, one needs to call `dm.density()` for each energy, which results in the computation of...