diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py index f92c245b60..8886bfb479 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -24,9 +24,12 @@ class MatPesGGAStaticSetGenerator(MatPESStaticSet): xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "PBE" auto_ismear: bool = False auto_kspacing: bool = False + symprec: float | None = None def __post_init__(self) -> None: """Raise deprecation warning and validate.""" + if self.symprec is not None: + self.sym_prec = self.symprec super().__post_init__() @@ -42,9 +45,12 @@ class MatPesMetaGGAStaticSetGenerator(MatPESStaticSet): xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "R2SCAN" auto_ismear: bool = False auto_kspacing: bool = False + symprec: float | None = None def __post_init__(self) -> None: """Raise deprecation warning and validate.""" + if self.symprec is not None: + self.sym_prec = self.symprec super().__post_init__() @property diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py index 2ee679affc..6150916fc4 100644 --- a/src/atomate2/vasp/sets/mp.py +++ b/src/atomate2/vasp/sets/mp.py @@ -40,9 +40,12 @@ class MPGGARelaxSetGenerator(MPRelaxSet): bandgap_tol: float = None force_gamma: bool = True auto_metal_kpoints: bool = True + symprec: float | None = None def __post_init__(self) -> None: """Raise deprecation warning and validate.""" + if self.symprec is not None: + self.sym_prec = self.symprec super().__post_init__() @@ -57,9 +60,12 @@ class MPGGAStaticSetGenerator(MPStaticSet): inherit_incar: bool | None = False force_gamma: bool = True auto_metal_kpoints: bool = True + symprec: float | None = None def __post_init__(self) -> None: """Raise deprecation warning and validate.""" + if self.symprec is not None: + self.sym_prec = self.symprec super().__post_init__() @@ -72,9 +78,12 @@ class MPMetaGGAStaticSetGenerator(MPScanStaticSet): auto_kspacing: bool = True bandgap_tol: float = 1e-4 inherit_incar: bool | None = False + symprec: float | None = None def __post_init__(self) -> None: """Raise deprecation warning and validate.""" + if self.symprec is not None: + self.sym_prec = self.symprec super().__post_init__() @property @@ -114,9 +123,12 @@ class MPMetaGGARelaxSetGenerator(MPScanRelaxSet): auto_ismear: bool = False auto_kspacing: bool = True inherit_incar: bool | None = False + symprec: float | None = None def __post_init__(self) -> None: """Raise deprecation warning and validate.""" + if self.symprec is not None: + self.sym_prec = self.symprec super().__post_init__() @property