Replaced os.path.exists() and os.path.join()

src/quacc/calculators/vasp.py

@@ -133,7 +133,7 @@ def __init__(
         # Get user-defined preset parameters for the calculator
         if preset:
             calc_preset = load_vasp_yaml_calc(
-                os.path.join(SETTINGS.VASP_PRESET_DIR, preset)
+                Path(SETTINGS.VASP_PRESET_DIR, preset)
             )["inputs"]
         else:
             calc_preset = {}
@@ -152,7 +152,7 @@ def __init__(
             and self.user_calc_params["setups"] not in ase_setups.setups_defaults
         ):
             self.user_calc_params["setups"] = load_vasp_yaml_calc(
-                os.path.join(SETTINGS.VASP_PRESET_DIR, self.user_calc_params["setups"])
+                Path(SETTINGS.VASP_PRESET_DIR, self.user_calc_params["setups"])
             )["inputs"]["setups"]
 
         # If the preset has auto_kpts but the user explicitly requests kpts,

src/quacc/schemas/vasp.py

@@ -345,8 +345,8 @@ def bader_runner(path: str | None = None, scratch_dir: str | None = None) -> dic
     # Make sure files are present
     relevant_files = ["AECCAR0", "AECCAR2", "CHGCAR", "POTCAR"]
     for f in relevant_files:
-        if not os.path.exists(os.path.join(path, f)) and not os.path.exists(
-            os.path.join(path, f"{f}.gz")
+        if not Path.exists(Path(path, f)) and not Path.exists(
+            Path(path, f"{f}.gz")
         ):
             msg = f"Could not find {f} in {path}."
             raise FileNotFoundError(msg)
@@ -422,8 +422,8 @@ def chargemol_runner(
     # Make sure files are present
     relevant_files = ["AECCAR0", "AECCAR2", "CHGCAR", "POTCAR"]
     for f in relevant_files:
-        if not os.path.exists(os.path.join(path, f)) and not os.path.exists(
-            os.path.join(path, f"{f}.gz")
+        if not Path.exists(Path(path, f)) and not Path.exists(
+            Path(path, f"{f}.gz")
         ):
             msg = f"Could not find {f} in {path}."
             raise FileNotFoundError(msg)

src/quacc/utils/calc.py

@@ -68,7 +68,7 @@ def run_calc(
         # Note: We have to be careful to make sure we don't lose the converged
         # magnetic moments, if present. That's why we simply update the
         # positions and cell in-place.
-        atoms_new = read(zpath(os.path.join(tmpdir, geom_file)))
+        atoms_new = read(zpath(Path(tmpdir, geom_file)))
         if isinstance(atoms_new, list):
             atoms_new = atoms_new[-1]
 
@@ -150,7 +150,7 @@ def run_ase_opt(
         msg = "Quacc does not support setting the `trajectory` kwarg."
         raise ValueError(msg)
 
-    traj_filename = os.path.join(tmpdir, "opt.traj")
+    traj_filename = Path(tmpdir, "opt.traj")
     optimizer_kwargs["trajectory"] = Trajectory(traj_filename, "w", atoms=atoms)
 
     # Define optimizer class
@@ -209,9 +209,9 @@ def run_ase_vib(
     atoms, tmpdir, job_results_dir = _calc_setup(atoms, copy_files=copy_files)
 
     # Run calculation
-    vib = Vibrations(atoms, name=os.path.join(tmpdir, "vib"), **vib_kwargs)
+    vib = Vibrations(atoms, name=Path(tmpdir, "vib"), **vib_kwargs)
     vib.run()
-    vib.summary(log=os.path.join(tmpdir, "vib_summary.log"))
+    vib.summary(log=Path(tmpdir, "vib_summary.log").as_posix())
 
     # Perform cleanup operations
     _calc_cleanup(tmpdir, job_results_dir)
@@ -265,7 +265,7 @@ def _calc_setup(
     tmpdir = Path.resolve(Path(mkdtemp(prefix="quacc-tmp-", dir=SETTINGS.SCRATCH_DIR)))
 
     # Create a symlink (if not on Windows) to the tmpdir in the results_dir
-    symlink = os.path.join(job_results_dir, f"{tmpdir.name}-symlink")
+    symlink = Path(job_results_dir, f"{tmpdir.name}-symlink")
     if os.name != "nt":
         if os.path.islink(symlink):
             os.unlink(symlink)
@@ -311,7 +311,7 @@ def _calc_cleanup(tmpdir: str, job_results_dir: str) -> None:
     copy_r(tmpdir, job_results_dir)
 
     # Remove symlink to tmpdir
-    symlink = os.path.join(job_results_dir, f"{os.path.basename(tmpdir)}-symlink")
+    symlink = Path(job_results_dir, f"{os.path.basename(tmpdir)}-symlink")
     if os.path.islink(symlink):
         os.remove(symlink)
 

src/quacc/utils/files.py

@@ -61,15 +61,15 @@ def copy_decompress(source_files: list[str], destination: str) -> None:
     """
     for f in source_files:
         z_path = zpath(f)
-        if os.path.exists(z_path):
+        if Path.exists(Path(z_path)):
             z_file = os.path.basename(z_path)
-            copy(z_path, os.path.join(destination, z_file))
-            decompress_file(os.path.join(destination, z_file))
+            copy(z_path, Path(destination, z_file))
+            decompress_file(Path(destination, z_file).as_posix())
         else:
             warnings.warn(f"Cannot find file: {z_path}", UserWarning)
 
 
-def make_unique_dir(base_path: str | None = None) -> str:
+def make_unique_dir(base_path: str | None = None) -> str | Path:
     """
     Make a directory with a unique name. Uses the same format as Jobflow.
 
@@ -86,7 +86,7 @@ def make_unique_dir(base_path: str | None = None) -> str:
     time_now = datetime.utcnow().strftime("%Y-%m-%d-%H-%M-%S-%f")
     job_dir = f"quacc-{time_now}-{randint(10000, 99999)}"
     if base_path:
-        job_dir = os.path.join(base_path, job_dir)
+        job_dir = Path(base_path, job_dir)
     os.makedirs(job_dir)
 
     return job_dir

tests/utils/test_files.py

@@ -11,5 +11,5 @@ def test_make_unique_dir(tmpdir):
 
     jobdir = make_unique_dir(base_path="tmp_dir")
     assert os.path.exists("tmp_dir")
-    assert "tmp_dir" in jobdir
+    assert "tmp_dir" in str(jobdir)
     assert os.path.exists(jobdir)