Generalize fatband plots from Lobster

[JaGeo]

Closes #3686

Todo:

• More tests

[JaGeo]

@janosh I had to fight with mypy for the Structure. I did not see why it complained. Maybe, you see something... I added ignores for now.

[DanielYang59]

I wish you don't mind me pop in, try this:

        warnings.warn("Make sure all relevant FATBAND files were generated and read in!")
        warnings.warn("Use Lobster 3.2.0 or newer for fatband calculations!")

        if vasprun_file is None and efermi is None:
            raise ValueError("vasprun_file or efermi have to be provided")

        if structure_file is not None:
            self.structure = Structure.from_file(structure_file)
        elif structure is not None:
            self.structure = structure
        else:
            raise ValueError("structure_file or structure have to be provided")

[janosh]

following Python's "there should be one obvious way to do something" i'd advocate for removing the structure_file keyword. afaict, it's only saving the user 1 line

Structure.from_file(structure_file)

[JaGeo]

Removed the structure_file then.

[janosh]

maybe extract repeated kwargs into a separate dict to reuse in each Vasprun call:

kwargs = dict(
        ionic_step_skip=None,
        ionic_step_offset=0,
        parse_dos=True,
        parse_eigen=False,
        parse_projected_eigen=False,
        parse_potcar_file=False,
        occu_tol=1e-8,
        exception_on_bad_xml=True,
        # ...
)

Vasprun(filenames="...", **kwargs)

[JaGeo]

I decided to rather define a structure in the setup and then reuse that. But I also got rid of lot of repetitions. Thanks for the suggestion!

[JaGeo]

Not sure why I did not do this in the first place. I guess I was too distracted with getting it to work in general.

[DanielYang59]

Looks like the same download timeout error as #3675 from uv for large dependencies, see discussion here, maybe we should increase the UV_HTTP_TIMEOUT?

Caused by: Failed to download distribution due to network timeout. Try increasing UV_HTTP_TIMEOUT

[JaGeo]

@janosh weird failures during the dependency installations

[janosh]

no point in increasing UV_HTTP_TIMEOUT since it's already very high (300s). hopefully, uv comes up with a fix soon-ish else we might have to pre-install pytorch with pip before calling uv

[DanielYang59]

we might have to pre-install pytorch with pip before calling uv

This sounds like a good temporary fix 😃

[JaGeo]

@janosh are the changes fine? Tests have run through after I triggered them again

[janosh]

thanks @JaGeo, lgtm. 👍

[janosh]

Todo:
More tests

is the todo resolved?

[JaGeo]

Todo:
More tests

is the todo resolved?

Yes, i added several new tests.