Breaking: Default user_potcar_settings to {"W": "W_sv"} in all input sets if user_potcar_functional == "PBE_54"

[janosh]

Closes #3016, closes #1707.

Breaking: DictSet drop deprecated kwarg potcar_functional: str = None, use user_potcar_functional: str = None instead (in ac51e26)

[janosh]

Pinging @JaGeo and @arosen93 for review.

[janosh]

Actually, the PR title is inaccurate. There are input sets that don't have any restrictions on user_potcar_settings which I didn't touch. So far, I only changed the input sets that ensure user_potcar_functional in ("PBE_52", "PBE_54"). So would make sense to move this behavior up in the class hierarchy into DictSet where it would always apply.

[JaGeo]

@janosh Currently, this code here, does not work:

from pymatgen.io.vasp.sets import MPRelaxSet
from pymatgen.core.structure import Structure

structure = Structure.from_dict({'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0.0,
                                 'lattice': {'matrix': [[2.6794492400614325, 0.0, -1.7723083848423267],
                                                        [7.778511770202987e-16, 4.837013999999999,
                                                         2.9618168562654676e-16], [0.0, 0.0, 5.76034817]],
                                             'pbc': (True, True, True), 'a': 3.21255743, 'b': 4.837013999999999,
                                             'c': 5.76034817, 'alpha': 90.0, 'beta': 123.48244503999997, 'gamma': 90.0,
                                             'volume': 74.65718535099107}, 'sites': [
        {'species': [{'element': 'W', 'oxidation_state': 4.0, 'occu': 1.0}], 'abc': [0.0, 0.5, 0.0],
         'xyz': [3.8892558851014935e-16, 2.4185069999999995, 1.4809084281327338e-16], 'label': 'W4+', 'properties': {}},
        {'species': [{'element': 'W', 'oxidation_state': 4.0, 'occu': 1.0}], 'abc': [0.0, 0.0, 0.5],
         'xyz': [0.0, 0.0, 2.880174085], 'label': 'W4+', 'properties': {}},
        {'species': [{'element': 'O', 'oxidation_state': -2.0, 'occu': 1.0}], 'abc': [0.292339, 0.302264, 0.7959505],
         'xyz': [0.7833075113903194, 1.4620551996959996, 4.066837145169164], 'label': 'O2-', 'properties': {}},
        {'species': [{'element': 'O', 'oxidation_state': -2.0, 'occu': 1.0}], 'abc': [0.707661, 0.802264, 0.7040495],
         'xyz': [1.896141728671114, 3.880562199695999, 2.8013767249885095], 'label': 'O2-', 'properties': {}},
        {'species': [{'element': 'O', 'oxidation_state': -2.0, 'occu': 1.0}], 'abc': [0.707661, 0.697736, 0.2040495],
         'xyz': [1.8961417286711137, 3.3749588003039994, -0.0787973600114904], 'label': 'O2-', 'properties': {}},
        {'species': [{'element': 'O', 'oxidation_state': -2.0, 'occu': 1.0}], 'abc': [0.292339, 0.197736, 0.2959505],
         'xyz': [0.7833075113903193, 0.9564518003039998, 1.1866630601691643], 'label': 'O2-', 'properties': {}}]})
mprelax = MPRelaxSet(structure=structure, user_potcar_functional="PBE_54")
mprelax.write_input("input")

The current change does not seem to correctly fix the issue.

[JaGeo]

Maybe user_potcar_settings = {"W": "W_sv"}.update(user_potcar_settings) if user_potcar_settings is not None else {"W": "W_sv"} instead? Probably there is a more compact form.

[janosh]

Hey @JaGeo, thanks for taking a look! 🙏

Good catch! Didn't want to write tests until initial feedback but I probably should have noticed this without tests. 😅

{"W": "W_sv"}.update(user_potcar_settings)

returns None is the problem. It should have been

user_potcar_settings = {"W": "W_sv", **(user_potcar_settings or {})}

Fix and test incoming.

[janosh]

@JaGeo I removed self._config_dict["POTCAR"].update({"W": "W_sv"}) from LobsterSet since that's now handled for all subclasses of DictSet. Is that ok?

[JaGeo]

@JaGeo I removed self._config_dict["POTCAR"].update({"W": "W_sv"}) from LobsterSet since that's now handled for all subclasses of DictSet. Is that ok?

@janosh yes, completely fine!