diff --git a/emmet-core/emmet/core/symmetry.py b/emmet-core/emmet/core/symmetry.py index ee841f136..e7e89cc4f 100644 --- a/emmet-core/emmet/core/symmetry.py +++ b/emmet-core/emmet/core/symmetry.py @@ -3,7 +3,12 @@ from pydantic import BaseModel, Field from pymatgen.core import Structure from pymatgen.core.structure import Molecule -from pymatgen.symmetry.analyzer import PointGroupAnalyzer, SpacegroupAnalyzer, spglib, SymmetryUndeterminedError +from pymatgen.symmetry.analyzer import ( + PointGroupAnalyzer, + SpacegroupAnalyzer, + spglib, + SymmetryUndeterminedError, +) from emmet.core.settings import EmmetSettings from emmet.core.utils import ValueEnum @@ -145,7 +150,7 @@ class SymmetryData(BaseModel): angle_tolerance: Optional[float] = Field( None, title="Angle Tolerance", - description="Angle tolerance provided to spglib to determine the symmetry of this structure." + description="Angle tolerance provided to spglib to determine the symmetry of this structure.", ) version: Optional[str] = Field(None, title="spglib version") @@ -162,16 +167,24 @@ def from_structure(cls, structure: Structure) -> "SymmetryData": "hall": None, "version": spglib.__version__, "symprec": SETTINGS.SYMPREC, - "angle_tolerance": SETTINGS.ANGLE_TOL + "angle_tolerance": SETTINGS.ANGLE_TOL, } try: - sg = SpacegroupAnalyzer(structure, symprec=symmetry["symprec"], angle_tolerance=symmetry["angle_tolerance"]) + sg = SpacegroupAnalyzer( + structure, + symprec=symmetry["symprec"], + angle_tolerance=symmetry["angle_tolerance"], + ) except SymmetryUndeterminedError: try: symmetry["symprec"] = 1e-3 symmetry["angle_tolerance"] = 1 - sg = SpacegroupAnalyzer(structure, symprec=symmetry["symprec"], angle_tolerance=symmetry["angle_tolerance"]) + sg = SpacegroupAnalyzer( + structure, + symprec=symmetry["symprec"], + angle_tolerance=symmetry["angle_tolerance"], + ) except SymmetryUndeterminedError: return SymmetryData(**symmetry)