get_location raises ValueError: The following atomic numbers are not defined for this descriptor

[sylviancadars]

Dear Dscripe developpers,

I have been using ValeOganov class to extract partials and measure distances between structures. However it turns out that for certain elements (e.g. "Hf") the get_location function does not work:

atoms = atoms_list[0]
species = list(set(atoms.get_chemical_symbols()))
species.sort()
vo = ValleOganov(species, function="distance", n=100, sigma=0.2, r_cut=10.0, dtype="float32")
vo.get_location(["Hf", "Ba"])

ValueError: The following atomic numbers are not defined for this descriptor: {72, 56}

Is this a known issue ? Could you provide a simple workaround until a fix is implemented ?
Thank you very much.
Best regards.
Sylvian.

[lauri-codes]

Hi!

Can you make sure that the list of species you provide in the constructor actually contains Hf and Ba? You need to provide the full chemical space you intend to work with in that list.