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zerothi
Water tutorial is now wrong
When the wavefunction is computed in the water tutorial:
https://sisl.readthedocs.io/en/latest/tutorials/tutorial_siesta_1.html
It gives a warning of atoms not being in the unit cell and the wavefunction doesn't integrate to 1. Previously it was fine. I don't have time to look at it, but is it possible that the boundary conditions are now by default "unknown" instead of "periodic" and that is the reason behind this failure? I don't know if boundary conditions were introduced before the latest release.
Looks like it was also present in the 0.14.3 release: https://sisl.readthedocs.io/en/v0.14.3/tutorials/tutorial_siesta_1.html
the boundary conditions got added just before 0.14.3.
This could be the culprit https://github.com/zerothi/sisl/pull/634 I will have a look...
I think we should first define tests that should be correct, that would catch lots of these issues. E.g. how the handling of neighbours are handled.
Hi. I did this tutorial with our undergrad students on 16-March-2023 and it was OK, so it has to be something that changed during this time. The comment by Pol makes sense to me.
