ruff unsafe fixes

custodian/cp2k/handlers.py

@@ -160,9 +160,7 @@ def check(self, directory="./"):
         # General catch for SCF not converged
         # TODO: should not-static runs allow for some unconverged scf? Leads to issues in my experience
         scf = out.data["scf_converged"] or [True]
-        if not scf[0]:
-            return True
-        return False
+        return bool(not scf[0])
 
     def correct(self, directory="./"):
         """Apply corrections to aid convergence if possible."""
@@ -488,9 +486,7 @@ def check(self, directory="./"):
         try:
             out.ran_successfully()
             # If job finished, then hung, don't need to wait very long to confirm frozen
-            if time.time() - st.st_mtime > 300:
-                return True
-            return False
+            return time.time() - st.st_mtime > 300
         except ValueError:
             pass
 
@@ -825,9 +821,7 @@ def check(self, directory="./"):
         """Check for stuck SCF convergence."""
         conv = get_conv(os.path.join(directory, self.output_file))
         counts = [len([*group]) for _k, group in itertools.groupby(conv)]
-        if any(cnt > self.max_same for cnt in counts):
-            return True
-        return False
+        return bool(any(cnt > self.max_same for cnt in counts))
 
     def correct(self, directory="/."):
         """Correct issue if possible."""
@@ -974,9 +968,7 @@ def check(self, directory="./"):
         """Check for unconverged geometry optimization."""
         o = Cp2kOutput(os.path.join(directory, self.output_file))
         o.convergence()
-        if o.data.get("geo_opt_not_converged"):
-            return True
-        return False
+        return bool(o.data.get("geo_opt_not_converged"))
 
     def correct(self, directory):
         """Correct issue if possible."""
@@ -1046,15 +1038,15 @@ def __init__(self, output_file="cp2k.out", enable_checkpointing=True):
 
     def check(self, directory="./"):
         """Check if internal CP2K walltime handler was tripped."""
-        if regrep(
-            filename=os.path.join(directory, self.output_file),
-            patterns={"walltime": r"(exceeded requested execution time)"},
-            reverse=True,
-            terminate_on_match=True,
-            postprocess=bool,
-        ).get("walltime"):
-            return True
-        return False
+        return bool(
+            regrep(
+                filename=os.path.join(directory, self.output_file),
+                patterns={"walltime": "(exceeded requested execution time)"},
+                reverse=True,
+                terminate_on_match=True,
+                postprocess=bool,
+            ).get("walltime")
+        )
 
     def correct(self, directory="./"):
         """Dump checkpoint info if requested."""

custodian/cp2k/utils.py

@@ -164,14 +164,12 @@ def can_use_ot(output, ci, minimum_band_gap=0.1):
         minimum_band_gap (float): the minimum band gap for OT
     """
     output.parse_dos()
-    if (
+    return bool(
         not ci.check("FORCE_EVAL/DFT/SCF/OT")
         and not ci.check("FORCE_EVAL/DFT/KPOINTS")
         and output.band_gap
         and output.band_gap > minimum_band_gap
-    ):
-        return True
-    return False
+    )
 
 
 def tail(filename, n=10):

custodian/custodian.py

@@ -4,6 +4,8 @@
 ErrorHandlers and Jobs.
 """
 
+from __future__ import annotations
+
 import datetime
 import logging
 import os
@@ -662,7 +664,7 @@ def _do_check(self, handlers, terminate_func=None):
                             raise MaxCorrectionsPerHandlerError(
                                 msg, raises=True, max_errors_per_handler=handler.max_num_corrections, handler=handler
                             )
-                        logger.warning(msg + " Correction not applied.")
+                        logger.warning(f"{msg} Correction not applied.")
                         continue
                     if terminate_func is not None and handler.is_terminating:
                         logger.info("Terminating job")
@@ -760,7 +762,7 @@ class ErrorHandler(MSONable):
     "actions":[])
     """
 
-    max_num_corrections = None
+    max_num_corrections: int | None = None
     raise_on_max = False
     """
     Whether corrections from this specific handler should be applied only a

custodian/lobster/handlers.py

@@ -79,7 +79,7 @@ def check(self, directory: str = "./") -> bool:
             lobsterout = Lobsterout(os.path.join(directory, self.output_filename))
             if lobsterout.charge_spilling[0] > self.charge_spilling_limit:
                 return True
-            if len(lobsterout.charge_spilling) > 1 and lobsterout.charge_spilling[1] > self.charge_spilling_limit:
-                return True
-            return False
+            return bool(
+                len(lobsterout.charge_spilling) > 1 and lobsterout.charge_spilling[1] > self.charge_spilling_limit
+            )
         return False

custodian/vasp/handlers.py

@@ -1698,9 +1698,7 @@ def check(self, directory="./"):
         """Check for error."""
         run_time = datetime.datetime.now() - self.start_time
         total_secs = run_time.seconds + run_time.days * 3600 * 24
-        if total_secs > self.interval:
-            return True
-        return False
+        return total_secs > self.interval
 
     def correct(self, directory="./"):
         """Perform corrections."""

custodian/vasp/jobs.py

@@ -906,7 +906,7 @@ def postprocess(self, directory="./"):
         """Postprocessing includes renaming and gzipping where necessary."""
         # Add suffix to all sub_dir/{items}
 
-        neb_dirs, neb_sub = self._get_neb_dirs(directory)
+        neb_dirs, _neb_sub = self._get_neb_dirs(directory)
 
         for path in neb_dirs:
             for file in VASP_NEB_OUTPUT_SUB_FILES:

custodian/vasp/validators.py

@@ -92,9 +92,7 @@ def check(self, directory="./"):
         outcar = load_outcar(os.path.join(directory, "OUTCAR"))
         patterns = {"MDALGO": r"MDALGO\s+=\s+([\d]+)"}
         outcar.read_pattern(patterns=patterns)
-        if outcar.data["MDALGO"] == [["3"]]:
-            return False
-        return True
+        return outcar.data["MDALGO"] != [["3"]]
 
 
 class VaspAECCARValidator(Validator):

tests/conftest.py

@@ -12,4 +12,4 @@
 @pytest.fixture(autouse=True)
 def _patch_get_potential_energy(monkeypatch):
     """Monkeypatch the multiprocessing.cpu_count() function to always return 64."""
-    monkeypatch.setattr(multiprocessing, "cpu_count", lambda *args, **kwargs: 64)
+    monkeypatch.setattr(multiprocessing, "cpu_count", lambda: 64)

tests/cp2k/test_jobs.py

@@ -17,10 +17,10 @@
 cwd = os.getcwd()
 
 
-def clean_dir(dir):
-    for file in glob(os.path.join(dir, "error.*.tar.gz")):
+def clean_dir(folder):
+    for file in glob(os.path.join(folder, "error.*.tar.gz")):
         os.remove(file)
-    for file in glob(os.path.join(dir, "custodian.chk.*.tar.gz")):
+    for file in glob(os.path.join(folder, "custodian.chk.*.tar.gz")):
         os.remove(file)
 
 

tests/qchem/test_jobs.py

@@ -315,7 +315,7 @@ def test_OptFF(self):
             == QCInput.from_file(os.path.join(SCR_DIR, "test.qin")).as_dict()
         )
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)
 
 
 @skip_if_no_openbabel
@@ -345,7 +345,7 @@ def test_OptFF(self):
         ).as_dict()
         assert next(job).as_dict() == expected_next
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)
 
 
 @skip_if_no_openbabel
@@ -395,7 +395,7 @@ def test_OptFF(self):
             == QCInput.from_file(os.path.join(SCR_DIR, "mol.qin")).as_dict()
         )
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)
 
 
 @skip_if_no_openbabel
@@ -507,7 +507,7 @@ def test_OptFF(self):
             == QCInput.from_file(os.path.join(SCR_DIR, "mol.qin")).as_dict()
         )
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)
 
 
 @skip_if_no_openbabel
@@ -667,7 +667,7 @@ def test_OptFF(self):
             == QCInput.from_file(os.path.join(SCR_DIR, "mol.qin")).as_dict()
         )
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)
 
 
 @skip_if_no_openbabel
@@ -915,7 +915,7 @@ def test_OptFF(self):
             os.path.join(SCR_DIR, "mol.qin.freq_2"),
         )
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)
 
 
 @skip_if_no_openbabel
@@ -971,7 +971,7 @@ def test_OptFF(self):
         shutil.copyfile(f"{SCR_DIR}/mol.qin", f"{SCR_DIR}/mol.qin.freq_0")
 
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)
 
 
 @skip_if_no_openbabel
@@ -1022,7 +1022,7 @@ def test_OptFF(self):
             == QCInput.from_file(f"{SCR_DIR}/test.qin").as_dict()
         )
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)
 
 
 @skip_if_no_openbabel
@@ -1094,7 +1094,7 @@ def test_OptFF(self):
         )
         shutil.copyfile(f"{SCR_DIR}/mol.qin", f"{SCR_DIR}/mol.qin.freq_0")
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)
 
 
 @skip_if_no_openbabel
@@ -1201,4 +1201,4 @@ def test_OptFF(self):
         shutil.copyfile(f"{SCR_DIR}/mol.qin", f"{SCR_DIR}/mol.qin.freq_1")
 
         with pytest.raises(StopIteration):
-            job.__next__()
+            next(job)

tests/test_custodian.py

@@ -75,7 +75,7 @@ class ExampleHandler1b(ExampleHandler):
     This handler always can apply a correction, but will only apply it twice before raising.
     """
 
-    max_num_corrections = 2  # type: ignore
+    max_num_corrections = 2
     raise_on_max = True
 
 
@@ -84,7 +84,7 @@ class ExampleHandler1c(ExampleHandler):
     This handler always can apply a correction, but will only apply it twice and then not anymore.
     """
 
-    max_num_corrections = 2  # type: ignore
+    max_num_corrections = 2
     raise_on_max = False
 
 

tests/vasp/test_handlers.py

@@ -685,7 +685,7 @@ def test_check_correct_electronic(self):
         assert handler.check()
         dct = handler.correct()
         assert dct["errors"] == ["Unconverged"]
-        assert [{"dict": "INCAR", "action": {"_set": {"ALGO": "Damped", "TIME": 0.5}}}] == dct["actions"]
+        assert dct["actions"] == [{"dict": "INCAR", "action": {"_set": {"ALGO": "Damped", "TIME": 0.5}}}]
 
     def test_check_correct_electronic_repeat(self):
         shutil.copy("vasprun.xml.electronic2", "vasprun.xml")
@@ -714,7 +714,7 @@ def test_amin(self):
         handler = UnconvergedErrorHandler()
         assert handler.check()
         dct = handler.correct()
-        assert [{"dict": "INCAR", "action": {"_set": {"AMIN": 0.01}}}] == dct["actions"]
+        assert dct["actions"] == [{"dict": "INCAR", "action": {"_set": {"AMIN": 0.01}}}]
 
     def test_as_from_dict(self):
         handler = UnconvergedErrorHandler("random_name.xml")