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ignore mypy
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janosh committed Aug 7, 2024
1 parent 48524df commit 4f84a91
Showing 1 changed file with 11 additions and 8 deletions.
19 changes: 11 additions & 8 deletions src/pymatgen/io/vasp/sets/base.py
Original file line number Diff line number Diff line change
Expand Up @@ -1431,22 +1431,25 @@ def _get_recommended_lreal(structure: Structure) -> str | bool:
return "Auto" if structure.num_sites > 16 else False


def _combine_kpoints(*kpoints_objects: Kpoints) -> Kpoints:
def _combine_kpoints(*kpoints_objects: Sequence[Kpoints]) -> Kpoints:
"""Combine multiple Kpoints objects."""
_labels: list[list[str]] = []
_kpoints: list[Sequence[Kpoint]] = []
_weights = []

for kpoints_object in filter(None, kpoints_objects):
if kpoints_object.style != Kpoints.supported_modes.Reciprocal:
kpoints_obj: Kpoints
for kpoints_obj in kpoints_objects: # type: ignore[assignment]
if kpoints_obj is None:
continue
if kpoints_obj.style != Kpoints.supported_modes.Reciprocal:
raise ValueError("Can only combine kpoints with style=Kpoints.supported_modes.Reciprocal")
if kpoints_object.labels is None:
_labels.append([""] * len(kpoints_object.kpts))
if kpoints_obj.labels is None:
_labels.append([""] * len(kpoints_obj.kpts))
else:
_labels.append(kpoints_object.labels)
_labels.append(kpoints_obj.labels)

_kpoints.append(kpoints_object.kpts)
_weights.append(kpoints_object.kpts_weights)
_kpoints.append(kpoints_obj.kpts)
_weights.append(kpoints_obj.kpts_weights)

labels = np.concatenate(_labels).tolist()
kpoints = np.concatenate(_kpoints).tolist()
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