Setting Hubbard projectors

[liborvojacek]

When setting the Hubbard projectors for HubbardStructureData instance, one needs to first create a copy of the HubbardStructureData.Hubbard() object, set the projectors in this copy, then set the value of the HubbardStructureData.Hubbard to the modified object, which works correctly and is described in the tutorial:

hubbard = hubbard_structure.hubbard
hubbard.projectors = 'atomic' # default is 'ortho-atomic'
hubbard.formulation = 'dudarev' # already the default
hubbard_structure.hubbard = hubbard
print(HubbardUtils(hubbard_structure).get_hubbard_card())

However, quite unintuitively, it does not work to set the projectors directly like

hubbard_structure.hubbard.projectors = 'atomic'

after which the hubbard_structure.hubbard.projectors stay 'ortho-atomic', they haven't changed to 'atomic'.

This can cause confusion and bugs when the user believes he has set the projectors to the new value, while they didn't change.

[liborvojacek]

version 4.16.0

[t-reents]

I agree, this is a bit confusing and also seems to be a bit annoying to always update the Hubbard object in this way.

@mbercx @bastonero What about defining explicit set_hubbard(**kwargs) and to remove the setter of the hubbard property? In this way, it would be very clear how to update it and the user won't not get the impression that the following works:

hubbard_structure.hubbard.projectors = 'atomic'

[bastonero]

yeah unfortunately it does not work. i agree the we should remove the setter due to this issue, if we do not find a solution for the setters for hubbard (any idea in case? it would be a nicer UX). i would still keep the getter though, as it is very useful an nicer UX wrt get_hubbard

[t-reents]

Totally agree, this was also what I was having in mind: Keep the getter, but remove the setter. I'll think a bit if one can find another way. Thanks for confirming