precommit

Author: esoteric-ephemera

src/atomate2/forcefields/md.py

@@ -9,8 +9,8 @@
 from jobflow import job
 
 from atomate2.ase.md import AseMDMaker, MDEnsemble
-from atomate2.forcefields.utils import _FORCEFIELD_DATA_OBJECTS, ForceFieldMixin
 from atomate2.forcefields.schemas import BaseForceFieldTaskDocument
+from atomate2.forcefields.utils import _FORCEFIELD_DATA_OBJECTS, ForceFieldMixin
 
 if TYPE_CHECKING:
     from pathlib import Path

src/atomate2/forcefields/schemas.py

@@ -51,17 +51,19 @@ class ForceFieldMeta(BaseModel):
     )
 
     @property
-    def forcefield_objects(self) -> Optional[dict[AseObject, Any]]:
+    def forcefield_objects(self) -> dict[AseObject, Any] | None:
         """Alias `objects` attr for backwards compatibility."""
         return self.objects
 
 
 class ForceFieldTaskDocument(AseStructureTaskDoc, ForceFieldMeta):
     """Document containing information on structure manipulation using a force field."""
 
+
 class ForceFieldMoleculeTaskDocument(AseMoleculeTaskDoc, ForceFieldMeta):
     """Document containing information on structure manipulation using a force field."""
 
+
 class BaseForceFieldTaskDocument(AseTaskDoc):
     """Document containing information on structure manipulation using a force field."""
 
@@ -94,7 +96,7 @@ class BaseForceFieldTaskDocument(AseTaskDoc):
     )
 
     @classmethod
-    def from_ase_compatible_result(
+    def from_ase_compatible_result(  # type: ignore[override]
         cls,
         ase_calculator_name: str,
         result: AseResult,

tests/conftest.py

@@ -121,6 +121,7 @@ def sr_ti_o3_structure(test_dir):
 def ba_ti_o3_structure(test_dir):
     return Structure.from_file(test_dir / "structures" / "BaTiO3.cif")
 
+
 @pytest.fixture(autouse=True)
 def mock_jobflow_settings(memory_jobstore):
     """Mock the jobflow settings to use our specific jobstore (with data store)."""

tests/forcefields/conftest.py

@@ -25,7 +25,7 @@ def pytest_runtest_setup(item: Any) -> None:
 def get_deepmd_pretrained_model_path(test_dir: Path) -> Path:
     # Download DeepMD pretrained model from GitHub
     file_url = "https://raw.github.com/sliutheorygroup/UniPero/main/model/graph.pb"
-    local_path = tempfile.NamedTemporaryFile(suffix=".pb")
+    local_path = tempfile.NamedTemporaryFile(suffix=".pb")  # noqa : SIM115
     ref_md5 = "2814ae7f2eb1c605dd78f2964187de40"
     _, http_message = urllib.request.urlretrieve(file_url, local_path.name)  # noqa: S310
     if "Content-Type: text/html" in http_message:

tests/forcefields/test_jobs.py

@@ -302,8 +302,7 @@ def test_mace_relax_maker(
         assert output1.output.n_steps == 7
 
 
-def test_mace_mpa_0_relax_maker(si_structure: Structure, test_dir : Path, tmp_dir):
-
+def test_mace_mpa_0_relax_maker(si_structure: Structure, test_dir: Path, tmp_dir):
     job = ForceFieldRelaxMaker(
         force_field_name="MACE_MPA_0",
         steps=25,
@@ -541,7 +540,9 @@ def test_nequip_relax_maker(
     assert final_spg_num == 99
 
 
-def test_deepmd_static_maker(sr_ti_o3_structure: Structure, test_dir: Path, get_deepmd_pretrained_model_path):
+def test_deepmd_static_maker(
+    sr_ti_o3_structure: Structure, test_dir: Path, get_deepmd_pretrained_model_path
+):
     importorskip("deepmd")
 
     # generate job
@@ -571,7 +572,7 @@ def test_deepmd_relax_maker(
     test_dir: Path,
     relax_cell: bool,
     fix_symmetry: bool,
-    get_deepmd_pretrained_model_path : Path,
+    get_deepmd_pretrained_model_path: Path,
 ):
     importorskip("deepmd")
     # translate one atom to ensure a small number of relaxation steps are taken

tests/forcefields/test_phonon.py

@@ -55,7 +55,7 @@ def test_supercell_orthorhombic(clean_dir, si_structure: Structure):
 
 
 def test_phonon_maker_initialization_with_all_mlff(
-    si_structure: Structure, test_dir: Path, get_deepmd_pretrained_model_path : Path
+    si_structure: Structure, test_dir: Path, get_deepmd_pretrained_model_path: Path
 ):
     """Test PhononMaker can be initialized with all MLFF static and relax makers."""