Bug on DiscretizeOccupanciesTransformation

[naoki-titech]

Python version

Python 3.11.5

Pymatgen version

2023.12.18

Operating system version

No response

Current behavior

Class DiscretizeOccupanciesTransformation in transformation/standard_transformation doesn't work correctly. discretize is not performed.

Expected Behavior

It return the input structure including old species species = [dict(sp) for sp in structure.species_and_occu]

    for sp in species:
        for k in sp:
            old_occ = sp[k]
            new_occ = float(Fraction(old_occ).limit_denominator(self.max_denominator))
            if self.fix_denominator:
                new_occ = around(old_occ * self.max_denominator) / self.max_denominator
            if round(abs(old_occ - new_occ), 6) > self.tol:
                raise RuntimeError("Cannot discretize structure within tolerance!")
            sp[k] = new_occ

    return Structure(structure.lattice, species, structure.frac_coords)

Below code might return the structure as expected species = [dict(sp) for sp in structure.species_and_occu] new_species = [] for sp in species: for k in sp: old_occ = sp[k] new_occ = float(Fraction(old_occ).limit_denominator(self.max_denominator)) if self.fix_denominator: print('aaa') new_occ = around(old_occ * self.max_denominator) / self.max_denominator if round(abs(old_occ - new_occ), 6) > self.tol: raise RuntimeError("Cannot discretize structure within tolerance!") sp[k] = new_occ new_species.append(sp)

    return Structure(structure.lattice, new_species, structure.frac_coords)

Minimal example

No response

Relevant files to reproduce this bug

No response