Fix ruff.

tasks.py

@@ -8,10 +8,11 @@
 from glob import glob
 
 import requests
-from custodian import __version__ as CURRENT_VER
 from invoke import task
 from monty.os import cd
 
+from custodian import __version__ as CURRENT_VER
+
 NEW_VER = datetime.datetime.now(tz=datetime.UTC).strftime("%Y.%-m.%-d")
 
 

tests/ansible/test_interpreter.py

@@ -5,6 +5,7 @@
 from typing import Any
 
 import pytest
+
 from custodian.ansible.actions import FileActions
 from custodian.ansible.interpreter import Modder
 

tests/cp2k/test_handlers.py

@@ -8,6 +8,9 @@
 import warnings
 from glob import glob
 
+from pymatgen.io.cp2k.inputs import Keyword, KeywordList
+from pymatgen.io.cp2k.sets import StaticSet
+
 from custodian.cp2k.handlers import (
     AbortHandler,
     FrozenJobErrorHandler,
@@ -17,9 +20,6 @@
     get_conv,
 )
 from custodian.cp2k.interpreter import Cp2kModder
-from pymatgen.io.cp2k.inputs import Keyword, KeywordList
-from pymatgen.io.cp2k.sets import StaticSet
-
 from tests.conftest import TEST_FILES
 
 TEST_FILES_DIR = f"{TEST_FILES}/cp2k"

tests/cp2k/test_jobs.py

@@ -7,9 +7,8 @@
 from glob import glob
 from pathlib import Path
 
-from custodian import Custodian
 from custodian.cp2k.jobs import Cp2kJob
-
+from custodian.custodian import Custodian
 from tests.conftest import TEST_FILES
 
 MODULE_DIR = Path(__file__).resolve().parent

tests/feff/test_handlers.py

@@ -4,7 +4,6 @@
 from glob import glob
 
 from custodian.feff.handlers import UnconvergedErrorHandler
-
 from tests.conftest import TEST_FILES
 
 __author__ = "Chen Zheng"

tests/feff/test_jobs.py

@@ -1,10 +1,10 @@
 import os
 
-from custodian.feff.jobs import FeffJob
 from monty.os import cd
 from monty.tempfile import ScratchDir
 from pymatgen.io.feff.inputs import Atoms, Tags
 
+from custodian.feff.jobs import FeffJob
 from tests.conftest import TEST_FILES
 
 __author__ = "Chen Zheng"
@@ -20,7 +20,7 @@
 def test_as_from_dict() -> None:
     f = FeffJob("hello")
     f2 = FeffJob.from_dict(f.as_dict())
-    assert type(f) == type(f2)
+    assert isinstance(f, FeffJob)
     assert f2.feff_cmd == "hello"
 
 

tests/gaussian/test_handlers.py

@@ -6,7 +6,6 @@
 from unittest import TestCase
 
 from custodian.gaussian.handlers import GaussianErrorHandler, WallTimeErrorHandler
-
 from tests.conftest import TEST_FILES
 
 __author__ = "Rasha Atwi"

tests/gaussian/test_jobs.py

@@ -5,7 +5,6 @@
 from unittest import TestCase
 
 from custodian.gaussian.jobs import GaussianJob
-
 from tests.conftest import TEST_FILES
 
 __author__ = "Rasha Atwi"

tests/lobster/test_handlers.py

@@ -1,7 +1,6 @@
 import os
 
 from custodian.lobster.handlers import ChargeSpillingValidator, EnoughBandsValidator, LobsterFilesValidator
-
 from tests.conftest import TEST_FILES
 
 test_files_lobster = f"{TEST_FILES}/lobster/lobsterouts"

tests/lobster/test_jobs.py

@@ -1,10 +1,10 @@
 import os
 import shutil
 
-from custodian.lobster.jobs import LobsterJob
 from monty.os import cd
 from monty.tempfile import ScratchDir
 
+from custodian.lobster.jobs import LobsterJob
 from tests.conftest import TEST_FILES
 
 test_files_lobster2 = f"{TEST_FILES}/lobster/lobsterins"
@@ -63,7 +63,7 @@ class TestLobsterJob:
     def test_as_from_dict(self) -> None:
         v = LobsterJob(lobster_cmd="hello")
         v2 = LobsterJob.from_dict(v.as_dict())
-        assert type(v2) == type(v)
+        assert isinstance(v2, LobsterJob)
         assert v2.lobster_cmd == "hello"
 
     def test_setup(self) -> None:

tests/nwchem/test_handlers.py

@@ -3,7 +3,6 @@
 from glob import glob
 
 from custodian.nwchem.handlers import NwchemErrorHandler
-
 from tests.conftest import TEST_FILES
 
 __author__ = "shyuepingong"

tests/qchem/test_handlers.py

@@ -3,9 +3,9 @@
 import unittest
 from unittest import TestCase
 
-from custodian.qchem.handlers import QChemErrorHandler
 from pymatgen.io.qchem.inputs import QCInput
 
+from custodian.qchem.handlers import QChemErrorHandler
 from tests.conftest import TEST_FILES
 
 try:

tests/qchem/test_job_handler_interaction.py

@@ -3,10 +3,10 @@
 import unittest
 from unittest import TestCase
 
-from custodian.qchem.handlers import QChemErrorHandler
-from custodian.qchem.jobs import QCJob
 from pymatgen.io.qchem.inputs import QCInput
 
+from custodian.qchem.handlers import QChemErrorHandler
+from custodian.qchem.jobs import QCJob
 from tests.conftest import TEST_FILES
 
 try:

tests/qchem/test_jobs.py

@@ -5,9 +5,9 @@
 from unittest.mock import patch
 
 import pytest
-from custodian.qchem.jobs import QCJob
 from pymatgen.io.qchem.inputs import QCInput
 
+from custodian.qchem.jobs import QCJob
 from tests.conftest import TEST_FILES
 
 try:

tests/test_custodian.py

@@ -5,6 +5,8 @@
 from glob import glob
 
 import pytest
+from ruamel.yaml import YAML
+
 from custodian.custodian import (
     Custodian,
     ErrorHandler,
@@ -17,7 +19,6 @@
     ValidationError,
     Validator,
 )
-from ruamel.yaml import YAML
 
 
 class ExitCodeJob(Job):

tests/vasp/test_handlers.py

@@ -6,6 +6,10 @@
 from glob import glob
 
 import pytest
+from monty.os.path import zpath
+from pymatgen.io.vasp.inputs import Incar, Kpoints, Structure, VaspInput
+from pymatgen.util.testing import PymatgenTest
+
 from custodian.utils import tracked_lru_cache
 from custodian.vasp.handlers import (
     AliasingErrorHandler,
@@ -25,10 +29,6 @@
     VaspErrorHandler,
     WalltimeHandler,
 )
-from monty.os.path import zpath
-from pymatgen.io.vasp.inputs import Incar, Kpoints, Structure, VaspInput
-from pymatgen.util.testing import PymatgenTest
-
 from tests.conftest import TEST_FILES
 
 __author__ = "Shyue Ping Ong, Stephen Dacek, Janosh Riebesell"
@@ -301,7 +301,7 @@ def test_coef(self) -> None:
     def test_as_from_dict(self) -> None:
         handler = VaspErrorHandler("random_name")
         h2 = VaspErrorHandler.from_dict(handler.as_dict())
-        assert type(h2) == type(handler)
+        assert isinstance(h2, VaspErrorHandler)
         assert h2.output_filename == "random_name"
 
     def test_pssyevx_pdsyevx(self) -> None:
@@ -742,7 +742,7 @@ def test_amin(self) -> None:
     def test_as_from_dict(self) -> None:
         handler = UnconvergedErrorHandler("random_name.xml")
         h2 = UnconvergedErrorHandler.from_dict(handler.as_dict())
-        assert type(h2) == UnconvergedErrorHandler
+        assert isinstance(h2, UnconvergedErrorHandler)
         assert h2.output_filename == "random_name.xml"
 
     def test_correct_normal_with_condition(self) -> None:
@@ -1164,5 +1164,5 @@ def test_correct(self) -> None:
     def test_as_from_dict(self) -> None:
         handler = NonConvergingErrorHandler("OSZICAR_random")
         h2 = NonConvergingErrorHandler.from_dict(handler.as_dict())
-        assert type(h2) == type(handler)
+        assert isinstance(h2, NonConvergingErrorHandler)
         assert h2.output_filename == "OSZICAR_random"

tests/vasp/test_io.py

@@ -1,8 +1,8 @@
 import pytest
-from custodian.utils import tracked_lru_cache
-from custodian.vasp.io import load_outcar, load_vasprun
 from monty.os.path import zpath
 
+from custodian.utils import tracked_lru_cache
+from custodian.vasp.io import load_outcar, load_vasprun
 from tests.conftest import TEST_FILES
 
 

tests/vasp/test_jobs.py

@@ -5,11 +5,11 @@
 
 import pymatgen
 import pytest
-from custodian.vasp.jobs import GenerateVaspInputJob, VaspJob, VaspNEBJob
 from monty.os import cd
 from monty.tempfile import ScratchDir
 from pymatgen.io.vasp import Incar, Kpoints, Poscar
 
+from custodian.vasp.jobs import GenerateVaspInputJob, VaspJob, VaspNEBJob
 from tests.conftest import TEST_FILES
 
 pymatgen.core.SETTINGS["PMG_VASP_PSP_DIR"] = TEST_FILES
@@ -19,7 +19,7 @@ class TestVaspJob:
     def test_as_from_dict(self) -> None:
         v = VaspJob(["hello"])
         v2 = VaspJob.from_dict(v.as_dict())
-        assert type(v2) == type(v)
+        assert isinstance(v2, VaspJob)
         assert v2.vasp_cmd == ("hello",)
 
     def test_setup(self) -> None:
@@ -103,7 +103,7 @@ class TestVaspNEBJob:
     def test_as_from_dict(self) -> None:
         v = VaspNEBJob(["hello"])
         v2 = VaspNEBJob.from_dict(v.as_dict())
-        assert type(v2) == type(v)
+        assert isinstance(v2, VaspNEBJob)
         assert v2.vasp_cmd == ("hello",)
 
     def test_setup(self) -> None:

tests/vasp/test_utils.py

@@ -4,12 +4,12 @@
 
 import numpy as np
 import pytest
-from custodian.vasp.utils import _estimate_num_k_points_from_kspacing, increase_k_point_density
 from monty.os.path import zpath
 from pymatgen.core import Lattice, Structure
 from pymatgen.io.vasp import Kpoints
 from pymatgen.util.testing import PymatgenTest
 
+from custodian.vasp.utils import _estimate_num_k_points_from_kspacing, increase_k_point_density
 from tests.conftest import TEST_FILES
 
 

tests/vasp/test_validators.py

@@ -2,8 +2,8 @@
 import shutil
 
 import pytest
-from custodian.vasp.validators import VaspAECCARValidator, VaspFilesValidator, VaspNpTMDValidator, VasprunXMLValidator
 
+from custodian.vasp.validators import VaspAECCARValidator, VaspFilesValidator, VaspNpTMDValidator, VasprunXMLValidator
 from tests.conftest import TEST_FILES