Dominik Gresch

Possible workaround: exclude lowest-lying band using `exclude_bands`. Needs testing

This is possibly fixed with the new `pw2wannier90` -- needs checking.

VASP and QE done, ABINIT still TODO

This exists in fp.System, but it should also exist on the `line.run` / `surface.run` level.

Hi, Currently there is no built-in functionality to do this projection onto different bands after the calculation. But, as you said, this should not be too difficult to do. However,...

Yeah - so this is indeed a bit more complicated than it probably should be. In general, the convergence features are implemented by the "Controls", see e.g. https://github.com/Z2PackDev/Z2Pack/blob/dev/current/z2pack/surface/_control.py#L33. In the...

Implementing the `settings['PARENT_FOLDER_SYMLINK']` option for pw2wannier90 would get us mostly there, but as @giovannipizzi mentioned in the discussion of #565, symlinking each file separately would be safer.

Yes, I had just realized the same. I guess this would need some infrastructure on the `aiida-core` side?

Alright, I think I've got a proof of concept hacked together. In `aiida-core`, we need to change the `symlink` method to automatically create directory of the target symlink: ```patch diff...

@lekah can the "correct" order in your use case be determined automatically, or is it something the user always needs to select? In general I think it'd be more user-friendly...