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Fix AttributeError in VaspInput.as_dict() and add test for potcar_spe… #17

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Fix AttributeError in VaspInput.as_dict() and add test for potcar_spe… #17

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7 changes: 5 additions & 2 deletions src/pymatgen/io/vasp/inputs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3101,7 +3101,7 @@ def __str__(self) -> str:

def as_dict(self) -> dict:
"""MSONable dict."""
dct = {key: val.as_dict() for key, val in self.items()}
dct = {key: val.as_dict() if hasattr(val, "as_dict") else val for key, val in self.items()}
dct["@module"] = type(self).__module__
dct["@class"] = type(self).__name__
return dct
Expand All @@ -3115,10 +3115,13 @@ def from_dict(cls, dct: dict) -> Self:
Returns:
VaspInput
"""
sub_dct: dict[str, dict] = {"optional_files": {}}
sub_dct: dict[str, Any] = {"optional_files": {}}
for key, val in dct.items():
if key in ("INCAR", "POSCAR", "POTCAR", "KPOINTS"):
sub_dct[key.lower()] = MontyDecoder().process_decoded(val)
elif key == "POTCAR.spec":
sub_dct["potcar"] = val
sub_dct["potcar_spec"] = True
elif key not in ["@module", "@class"]:
sub_dct["optional_files"][key] = MontyDecoder().process_decoded(val)
return cls(**sub_dct) # type: ignore[arg-type]
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18 changes: 18 additions & 0 deletions tests/io/vasp/test_inputs.py
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Expand Up @@ -2002,6 +2002,24 @@ def test_input_attr(self):
vis_potcar_spec.incar["NSW"] = 100
assert vis_potcar_spec.incar["NSW"] == 100

def test_as_from_dict_potcar_spec(self):
vis_potcar_spec = VaspInput(
self.vasp_input.incar,
self.vasp_input.kpoints,
self.vasp_input.poscar,
"\n".join(self.vasp_input.potcar.symbols),
potcar_spec=True,
)
# as_dict should not raise when potcar_spec=True
dct = vis_potcar_spec.as_dict()

# round-trip should preserve potcar_spec structure
roundtripped = VaspInput.from_dict(dct)
assert {*roundtripped} == {"INCAR", "KPOINTS", "POSCAR", "POTCAR.spec"}
assert isinstance(roundtripped.potcar, str)
assert roundtripped["POTCAR.spec"] == vis_potcar_spec["POTCAR.spec"]
assert roundtripped["INCAR"] == vis_potcar_spec["INCAR"]


def test_potcar_summary_stats() -> None:
potcar_summary_stats = loadfn(POTCAR_STATS_PATH)
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