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pymatgen/io/vasp/sets.py

Lines changed: 4 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -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
381-
auto_ispin : bool = False
381+
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)
582+
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
1617-
auto_ispin : bool = True
1617+
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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3180+
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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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