Bug in get_cutoffs function: undefined variable supercell_structure [lattice_dynamics workflow]

[SergeevGregory]

There is a bug in the get_cutoffs function (in lattice_dynamics workflow) where the variable supercell_structure is used instead of the function argument structure. This leads to a NameError when the function is executed.

Problem
The function is defined as:
def get_cutoffs(structure: Structure):

However, inside the function body, it references supercell_structure.species, which is not defined:

row = int(np.around(np.array([s.row for s in supercell_structure.species]).mean(), 0))
...
max_cutoff = estimate_maximum_cutoff(AseAtomsAdaptor.get_atoms(supercell_structure))

This results in the following error at runtime:
NameError: name 'supercell_structure' is not defined

Suggested Fix
Replace all instances of supercell_structure with structure, which is the correct function argument.

From:
supercell_structure.species

To:
structure.species

[JaGeo]

Thanks for reporting this. In general, I would recommend to switch to atomate2 if possible. I am not sure how well atomate can be supported in the future.

There is already an existing pull request for this workflow: materialsproject/atomate2#1062