ruff . --fix

docs/conf.py

@@ -7,6 +7,7 @@
 # If extensions (or modules to document with autodoc) are in another directory,
 # add these directories to sys.path here. If the directory is relative to the
 # documentation root, use os.path.abspath to make it absolute, like shown here.
+from __future__ import annotations
 
 import os
 import sys

src/atomate2/__init__.py

@@ -1,4 +1,5 @@
 """Atomate2 is a library of computational materials science workflows."""
+from __future__ import annotations
 
 from atomate2._version import __version__
 from atomate2.settings import Atomate2Settings

src/atomate2/_version.py

@@ -1,3 +1,5 @@
+from __future__ import annotations
+
 from importlib.metadata import version
 
 __version__ = version("atomate2")

src/atomate2/amset/schemas.py

@@ -1,22 +1,25 @@
 """Module defining amset document schemas."""
+from __future__ import annotations
 
 import logging
 import re
 from pathlib import Path
-from typing import Any, Union
+from typing import TYPE_CHECKING, Any
 
 import numpy as np
-from emmet.core.math import Matrix3D, Vector3D
 from emmet.core.structure import StructureMetadata
 from monty.dev import requires
 from monty.serialization import loadfn
 from pydantic import BaseModel, Field
-from pymatgen.core import Structure
 
 from atomate2 import __version__
 from atomate2.utils.datetime import datetime_str
 from atomate2.utils.path import get_uri
 
+if TYPE_CHECKING:
+    from emmet.core.math import Matrix3D, Vector3D
+    from pymatgen.core import Structure
+
 try:
     import amset
 except ImportError:
@@ -141,10 +144,10 @@ class AmsetTaskDocument(StructureMetadata):
     @requires(amset, "amset must be installed to create an AmsetTaskDocument.")
     def from_directory(
         cls,
-        dir_name: Union[Path, str],
+        dir_name: Path | str,
         additional_fields: dict[str, Any] = None,
         include_mesh: bool = False,
-    ) -> "AmsetTaskDocument":
+    ) -> AmsetTaskDocument:
         """
         Create a task document from a directory containing VASP files.
 

src/atomate2/cli/__init__.py

@@ -1,4 +1,5 @@
 """Module containing the atomate2 command-line interface."""
+from __future__ import annotations
 
 import click
 

src/atomate2/cli/dev.py

@@ -1,4 +1,5 @@
 """Module containing command line scripts for developers."""
+from __future__ import annotations
 
 import click
 

src/atomate2/common/jobs/__init__.py

@@ -1,2 +1,4 @@
 """DFT code agnostic jobs."""
+from __future__ import annotations
+
 from .utils import structure_to_conventional, structure_to_primitive

src/atomate2/common/schemas/cclib.py

@@ -1,9 +1,9 @@
 """Core definition of a cclib-generated task document."""
+from __future__ import annotations
 
 import logging
 import os
-from pathlib import Path
-from typing import Any, Optional, TypeVar, Union
+from typing import TYPE_CHECKING, Any, TypeVar
 
 from emmet.core.structure import MoleculeMetadata
 from monty.dev import requires
@@ -16,6 +16,9 @@
 from atomate2.utils.datetime import datetime_str
 from atomate2.utils.path import find_recent_logfile, get_uri
 
+if TYPE_CHECKING:
+    from pathlib import Path
+
 try:
     import cclib
 except ImportError:
@@ -62,13 +65,13 @@ class TaskDocument(MoleculeMetadata, extra="allow"):  # type: ignore[call-arg]
     @requires(cclib, "The cclib TaskDocument requires cclib to be installed.")
     def from_logfile(
         cls: type[_T],
-        dir_name: Union[str, Path],
-        logfile_extensions: Union[str, list[str]],
+        dir_name: str | Path,
+        logfile_extensions: str | list[str],
         store_trajectory: bool = False,
-        additional_fields: Optional[dict[str, Any]] = None,
-        analysis: Optional[Union[str, list[str]]] = None,
-        proatom_dir: Optional[Union[Path, str]] = None,
-    ) -> "TaskDocument":
+        additional_fields: dict[str, Any] | None = None,
+        analysis: str | list[str] | None = None,
+        proatom_dir: Path | str | None = None,
+    ) -> TaskDocument:
         """
         Create a TaskDocument from a log file.
 
@@ -252,9 +255,9 @@ def from_logfile(
 def cclib_calculate(
     cclib_obj,
     method: str,
-    cube_file: Union[Path, str],
-    proatom_dir: Union[Path, str],
-) -> Optional[dict[str, Any]]:
+    cube_file: Path | str,
+    proatom_dir: Path | str,
+) -> dict[str, Any] | None:
     """
     Run a cclib population analysis.
 
@@ -352,7 +355,7 @@ def cclib_calculate(
 
 def _get_homos_lumos(
     moenergies: list[list[float]], homo_indices: list[int]
-) -> tuple[list[float], Optional[list[float]], Optional[list[float]]]:
+) -> tuple[list[float], list[float] | None, list[float] | None]:
     """
     Calculate the HOMO, LUMO, and HOMO-LUMO gap energies in eV.
 

src/atomate2/common/schemas/defects.py

@@ -1,16 +1,19 @@
 """General schemas for defect workflow outputs."""
+from __future__ import annotations
 
 import logging
-from typing import Any, Callable, Optional, Union
+from typing import TYPE_CHECKING, Any, Callable
 
 import numpy as np
 from emmet.core.tasks import TaskDoc
 from pydantic import BaseModel, Field
-from pymatgen.analysis.defects.core import Defect
 from pymatgen.analysis.defects.thermo import DefectEntry, FormationEnergyDiagram
-from pymatgen.core import Structure
 from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
 
+if TYPE_CHECKING:
+    from pymatgen.analysis.defects.core import Defect
+    from pymatgen.core import Structure
+
 logger = logging.getLogger(__name__)
 
 
@@ -58,7 +61,7 @@ class FormationEnergyDiagramDocument(BaseModel):
         None, description="The directory names of the charged defect calculations."
     )
 
-    dielectric: Union[float, list[list[float]]] = Field(
+    dielectric: float | list[list[float]] = Field(
         None,
         description="The dielectric constant or tensor, can be used to compute "
         "finite-size corrections.",
@@ -67,7 +70,7 @@ class FormationEnergyDiagramDocument(BaseModel):
     @classmethod
     def from_formation_energy_diagram(
         cls, fed: FormationEnergyDiagram, **kwargs
-    ) -> "FormationEnergyDiagramDocument":
+    ) -> FormationEnergyDiagramDocument:
         """Create a document from a `FormationEnergyDiagram` object.
 
         Args:
@@ -87,7 +90,7 @@ def from_formation_energy_diagram(
         )
 
     def as_formation_energy_diagram(
-        self, pd_entries: Optional[list[ComputedEntry]] = None
+        self, pd_entries: list[ComputedEntry] | None = None
     ) -> FormationEnergyDiagram:
         """Create a `FormationEnergyDiagram` object from the document.
 
@@ -150,13 +153,13 @@ class CCDDocument(BaseModel):
         "in charge state (q2).",
     )
 
-    static_uuids1: Optional[list[str]] = Field(
+    static_uuids1: list[str] | None = Field(
         None,
         description="UUIDs of distorted calculations for the defect (supercell) in "
         "charge state (q1).",
     )
 
-    static_uuids2: Optional[list[str]] = Field(
+    static_uuids2: list[str] | None = Field(
         None,
         description="UUIDs of distorted calculations for the defect (supercell) in "
         "charge state (q2).",
@@ -187,7 +190,7 @@ def from_task_outputs(
         static_uuids2: list[str],
         relaxed_uuid1: str,
         relaxed_uuid2: str,
-    ) -> "CCDDocument":
+    ) -> CCDDocument:
         """Create a CCDDocument from a lists of structures and energies.
 
         The directories and the UUIDs of the static calculations are also provided as
@@ -246,9 +249,9 @@ def from_entries(
         cls,
         entries1: list[ComputedStructureEntry],
         entries2: list[ComputedStructureEntry],
-        relaxed_uuid1: Optional[str] = None,
-        relaxed_uuid2: Optional[str] = None,
-    ) -> "CCDDocument":
+        relaxed_uuid1: str | None = None,
+        relaxed_uuid2: str | None = None,
+    ) -> CCDDocument:
         """
         Create a CCDTaskDocument from a list of distorted calculations.
 

src/atomate2/common/schemas/elastic.py

@@ -1,9 +1,10 @@
 """Schemas for elastic tensor fitting and related properties."""
+from __future__ import annotations
+
 from copy import deepcopy
-from typing import Optional
+from typing import TYPE_CHECKING
 
 import numpy as np
-from emmet.core.math import Matrix3D, MatrixVoigt
 from emmet.core.structure import StructureMetadata
 from pydantic import BaseModel, Field
 from pymatgen.analysis.elasticity import (
@@ -13,12 +14,15 @@
     Strain,
     Stress,
 )
-from pymatgen.core import Structure
 from pymatgen.core.tensors import TensorMapping
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
 from atomate2 import SETTINGS
 
+if TYPE_CHECKING:
+    from emmet.core.math import Matrix3D, MatrixVoigt
+    from pymatgen.core import Structure
+
 
 class DerivedProperties(BaseModel):
     """Properties derived from an elastic tensor."""
@@ -61,7 +65,7 @@ class DerivedProperties(BaseModel):
     snyder_total: float = Field(
         None, description="Synder's total sound velocity (SI units)."
     )
-    clark_thermalcond: Optional[float] = Field(
+    clark_thermalcond: float | None = Field(
         None, description="Clarke's thermal conductivity (SI units)."
     )
     cahill_thermalcond: float = Field(
@@ -111,7 +115,7 @@ class ElasticDocument(StructureMetadata):
     elastic_tensor: ElasticTensorDocument = Field(
         None, description="Fitted elastic tensor."
     )
-    eq_stress: Optional[Matrix3D] = Field(
+    eq_stress: Matrix3D | None = Field(
         None, description="The equilibrium stress of the structure."
     )
     derived_properties: DerivedProperties = Field(
@@ -136,11 +140,11 @@ def from_stresses(
         uuids: list[str],
         job_dirs: list[str],
         fitting_method: str = SETTINGS.ELASTIC_FITTING_METHOD,
-        order: Optional[int] = None,
-        equilibrium_stress: Optional[Matrix3D] = None,
+        order: int | None = None,
+        equilibrium_stress: Matrix3D | None = None,
         symprec: float = SETTINGS.SYMPREC,
         allow_elastically_unstable_structs: bool = True,
-    ) -> "ElasticDocument":
+    ) -> ElasticDocument:
         """
         Create an elastic document from strains and stresses.