@@ -378,7 +378,7 @@ class DictSet(VaspInputSet):
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validate_magmom : bool = True
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inherit_incar : bool | list [str ] = False
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auto_ismear : bool = False
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- auto_ispin : bool = False
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+ auto_ispin : bool = False
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auto_metal_kpoints : bool = False
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bandgap_tol : float = 1e-4
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bandgap : float | None = None
@@ -579,7 +579,7 @@ def _set_previous(self, prev_dir: str | Path | None = None):
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self .structure = get_structure_from_prev_run (vasprun , outcar )
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if self .auto_ispin :
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- self .prev_incar ["ISPIN" ] = _get_ispin (vasprun = self .prev_vasprun , outcar = self .prev_outcar )
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+ self .prev_incar ["ISPIN" ] = _get_ispin (vasprun = self .prev_vasprun , outcar = self .prev_outcar ) # type: ignore[index]
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@property
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def incar (self ) -> Incar :
@@ -1614,7 +1614,7 @@ class MPHSEBSSet(DictSet):
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dedos : float = 0.02
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optics : bool = False
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CONFIG = MPHSERelaxSet .CONFIG
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- auto_ispin : bool = True
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+ auto_ispin : bool = True
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def __post_init__ (self ) -> None :
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"""Ensure mode is set correctly."""
@@ -3177,6 +3177,7 @@ def _get_nedos(vasprun: Vasprun | None, dedos: float) -> int:
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emin = min (eigs .min () for eigs in vasprun .eigenvalues .values ())
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return int ((emax - emin ) / dedos )
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+
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def auto_kspacing (bandgap , bandgap_tol ):
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"""Automatically set kspacing based on the bandgap"""
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if bandgap is None or bandgap <= bandgap_tol : # metallic
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