Xabier Diaz de Cerio

OK, I see this has been extensively discussed before. It looked so obvious to me that this functionality would be very useful. @pfebrer thanks! Yes, #393 would be convenient for...

Sure. See the jupyter notebook attached. It should be enough with that. [test_example.zip](https://github.com/zerothi/sisl/files/12026727/test_example.zip)

Sorry! I guess the problem should be reproducible with any geometry, as far as some of the atoms sit in the cell boundary. I sent you that strange geometry because...

I had at look at it and I have some comments. 1) SISL only warns you if the atoms are outside the cell, but having them in the boundary is...

A small update on my comment. This "boundary" atoms aren't really in the boundary but very close to it, and still inside the primary unit-cell: ![Screenshot 2023-07-14 at 15 32...