small changes to correct linting errors

rdguha1995 · Jan 22, 2024 · d1ca84a · d1ca84a
1 parent 2c19eb2
commit d1ca84a
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Showing 3 changed files with 8 additions and 12 deletions.
diff --git a/src/atomate2/qchem/flows/core.py b/src/atomate2/qchem/flows/core.py
@@ -9,14 +9,15 @@
 
 from jobflow import Flow, Maker
 
-from atomate2.qchem.jobs.base import BaseQCMaker
 from atomate2.qchem.jobs.core import FreqMaker, OptMaker, TransitionStateMaker
 
 if TYPE_CHECKING:
     from pathlib import Path
 
     from pymatgen.core.structure import Molecule
 
+    from atomate2.qchem.jobs.base import BaseQCMaker
+
 # from atomate2.qchem.schemas.calculation import VaspObject
 # from atomate2.vasp.sets.core import HSEBSSetGenerator, NonSCFSetGenerator
 
@@ -95,7 +96,7 @@ def make(
 
     @classmethod
     def from_freq_and_opt_maker(
-        cls, freq_maker: BaseQCMaker, opt_maker=BaseQCMaker
+        cls, freq_maker: BaseQCMaker, opt_maker: BaseQCMaker
     ) -> Maker:
         """
         Instantiate the FrequencyFlatteningOptimizeMaker with a Freq and an Opt maker.
@@ -179,7 +180,7 @@ def make(
 
     @classmethod
     def from_freq_and_ts_maker(
-        cls, freq_maker: BaseQCMaker, ts_maker=BaseQCMaker
+        cls, freq_maker: BaseQCMaker, ts_maker: BaseQCMaker
     ) -> Maker:
         """
         Instantiate the FrequencyFlatteningOptimizeMaker with a Freq and a TS maker.

diff --git a/tests/conftest.py b/tests/conftest.py
@@ -16,8 +16,6 @@
 
 from atomate2.utils.log import initialize_logger
 
-# print(sys.executable)
-
 
 @pytest.fixture(scope="session")
 def test_dir():
@@ -46,7 +44,7 @@ def clean_dir(debug_mode):
     os.chdir(new_path)
     yield
     if debug_mode:
-        print(f"Tests ran in {new_path}")
+        print(f"Tests ran in {new_path}")  # noqa: T201
     else:
         os.chdir(old_cwd)
         shutil.rmtree(new_path)

diff --git a/tests/qchem/jobs/test_core.py b/tests/qchem/jobs/test_core.py
@@ -15,14 +15,11 @@
 
 from atomate2.qchem.jobs.core import FreqMaker, OptMaker, SinglePointMaker
 
-# curr_dir = Path(os.path.dirname(sys.argv[0]))
-
-# Specify the file name
-file_name = "H2O.xyz"
+# Find parent directory
+current_directory = Path(__file__).resolve().parent
+file_name = current_directory / "H2O.xyz"
 
 # Construct the full path
-mol_path = Path("tests/qchem/jobs/H2O.xyz")
-# H2O_structure = Molecule.from_file(mol_path)
 H2O_structure = Molecule.from_file(file_name)