reciprocal_density not working in MPHSEBSSet

[fraricci]

In [24]: MPHSEBSSet(structure,mode="Uniform",reciprocal_density=100).reciprocal_density
Out[24]: 50
In [25]: MPHSEBSSet(structure,mode="Uniform",user_kpoints_settings={"reciprocal_density":100}).reciprocal_density
Out[25]: 50

# the only way to get it right
In [26]: MPHSEBSSet(structure,mode="Uniform",user_kpoints_settings={"reciprocal_density":100},reciprocal_density=100).reciprocal_density
Out[26]: 100

I think this is due to this flawed implementation in io.vasp.sets

if not reciprocal_density or "reciprocal_density" not in self.user_kpoints_settings:
    self.reciprocal_density = 50
else:
    self.reciprocal_density = reciprocal_density or self.user_kpoints_settings["reciprocal_density"]

here how it should be:

if reciprocal_density or "reciprocal_density" in user_kpoints_settings:
    self.reciprocal_density = reciprocal_density or self.user_kpoints_settings["reciprocal_density"]
else:
    self.reciprocal_density = 50

@janosh do you mind including this fix into one of your next pushes?

[janosh]

@fraricci Thanks for pointing this out. Your fix needs to be accompanied by a new test so PRs welcome!

@utf Good example for #3484 (comment)

[utf]

Just to note that this was also fixed in #3484

pymatgen/pymatgen/io/vasp/sets.py

Line 1587 in 40337f3

kpoints: dict[str, Any] = {"reciprocal_density": self.reciprocal_density, "explicit": True}

[janosh]

With a test?

[utf]

Nope, definitely need to add a test.