Fix lint errors

.github/workflows/linting.yml

@@ -1,6 +1,10 @@
 name: Linting
 
-on: [push, pull_request]
+on:
+  push:
+    branches: [master]
+  pull_request:
+    branches: [master]
 
 jobs:
   build:

.pre-commit-config.yaml

@@ -22,7 +22,7 @@ repos:
       - id: trailing-whitespace
 
   - repo: https://github.com/psf/black
-    rev: 23.7.0
+    rev: 23.9.0
     hooks:
       - id: black
 

custodian/ansible/tests/test_interpreter.py

@@ -12,6 +12,8 @@
 
 import unittest
 
+import pytest
+
 from custodian.ansible.actions import FileActions
 from custodian.ansible.interpreter import Modder
 
@@ -48,7 +50,8 @@ def test_dict_modify(self):
         modder.modify(mod, d)
         assert d == {"Bye": "World", "List": [1, 2, 3], "number": 10}
         mod = {"_add_to_set": {"number": 3}}
-        self.assertRaises(ValueError, modder.modify, mod, d)
+        with pytest.raises(ValueError, match="Keyword number does not refer to an array"):
+            modder.modify(mod, d)
         mod = {"_pull": {"List": 1}}
         modder.modify(mod, d)
         assert d == {"Bye": "World", "List": [2, 3], "number": 10}
@@ -121,7 +124,8 @@ def test_strict_mode(self):
         modder = Modder(actions=[FileActions])
         d = {"Hello": "World"}
         mod = {"_set": {"Hello": "Universe", "Bye": "World"}}
-        self.assertRaises(ValueError, modder.modify, mod, d)
+        with pytest.raises(ValueError, match="_set is not a supported action"):
+            modder.modify(mod, d)
 
         # In non-strict mode, unknown actions are ignored.
         d = {"Hello": "World"}
@@ -131,12 +135,11 @@ def test_strict_mode(self):
 
         # File actions not supported
         modder = Modder()
-        self.assertRaises(
-            ValueError,
-            modder.modify,
-            {"_file_create": {"content": "Test data"}},
-            "test_file",
-        )
+        with pytest.raises(ValueError, match="_file_create is not a supported action"):
+            modder.modify(
+                {"_file_create": {"content": "Test data"}},
+                "test_file",
+            )
 
     def test_modify_object(self):
         modder = Modder()

custodian/cli/run_vasp.py

@@ -41,10 +41,10 @@ def get_jobs(args):
         ldauu = incar["LDAUU"]
         ldauj = incar["LDAUJ"]
 
-    njobs = len(args.jobs)
+    n_jobs = len(args.jobs)
     post_settings = []  # append to this list to have settings applied on next job
     for i, job in enumerate(args.jobs):
-        final = i == njobs - 1
+        final = i == n_jobs - 1
         suffix = "." + job if any(c.isdigit() for c in job) else f".{job}{i + 1}"
         settings = post_settings
         post_settings = []

custodian/qchem/handlers.py

@@ -8,6 +8,11 @@
 from custodian.custodian import ErrorHandler
 from custodian.utils import backup
 
+try:
+    from openbabel import openbabel as ob
+except ImportError:
+    ob = None
+
 __author__ = "Samuel Blau, Brandon Wood, Shyam Dwaraknath, Ryan Kingsbury"
 __copyright__ = "Copyright 2018, The Materials Project"
 __version__ = "0.1"
@@ -17,11 +22,6 @@
 __date__ = "3/26/18"
 __credits__ = "Xiaohui Qu"
 
-try:
-    from openbabel import openbabel as ob
-except ImportError:
-    ob = None
-
 
 class QChemErrorHandler(ErrorHandler):
     """

custodian/qchem/jobs.py

@@ -15,6 +15,11 @@
 from custodian.custodian import Job
 from custodian.qchem.utils import perturb_coordinates, vector_list_diff
 
+try:
+    from openbabel import openbabel as ob
+except ImportError:
+    ob = None
+
 __author__ = "Samuel Blau, Brandon Wood, Shyam Dwaraknath, Evan Spotte-Smith"
 __copyright__ = "Copyright 2018, The Materials Project"
 __version__ = "0.1"
@@ -24,11 +29,6 @@
 __date__ = "3/20/18"
 __credits__ = "Xiaohui Qu"
 
-try:
-    from openbabel import openbabel as ob
-except ImportError:
-    ob = None
-
 
 class QCJob(Job):
     """A basic QChem Job."""

custodian/qchem/tests/test_handlers.py

@@ -7,6 +7,11 @@
 
 from custodian.qchem.handlers import QChemErrorHandler
 
+try:
+    from openbabel import openbabel as ob
+except ImportError:
+    ob = None
+
 __author__ = "Samuel Blau, Brandon Woods, Shyam Dwaraknath, Ryan Kingsbury"
 __copyright__ = "Copyright 2018, The Materials Project"
 __version__ = "0.1"
@@ -21,11 +26,6 @@
 scr_dir = os.path.join(test_dir, "scr")
 cwd = os.getcwd()
 
-try:
-    from openbabel import openbabel as ob
-except ImportError:
-    ob = None
-
 
 @unittest.skipIf(ob is None, "openbabel not installed")
 class QChemErrorHandlerTest(TestCase):

custodian/qchem/tests/test_job_handler_interaction.py

@@ -8,6 +8,11 @@
 from custodian.qchem.handlers import QChemErrorHandler
 from custodian.qchem.jobs import QCJob
 
+try:
+    from openbabel import openbabel as ob
+except ImportError:
+    ob = None
+
 __author__ = "Samuel Blau"
 __copyright__ = "Copyright 2022, The Materials Project"
 __version__ = "0.1"
@@ -23,11 +28,6 @@
 scr_dir = os.path.join(test_dir, "scr")
 cwd = os.getcwd()
 
-try:
-    from openbabel import openbabel as ob
-except ImportError:
-    ob = None
-
 
 @unittest.skipIf(ob is None, "openbabel not installed")
 class FFopt_job_handler_interaction(TestCase):
@@ -102,7 +102,7 @@ def tearDown(self):
         shutil.rmtree(scr_dir)
 
     def test_OptFF(self):
-        myjob = QCJob.opt_with_frequency_flattener(
+        job = QCJob.opt_with_frequency_flattener(
             qchem_command="qchem",
             max_cores=40,
             input_file="mol.qin",
@@ -119,7 +119,7 @@ def test_OptFF(self):
             save_scratch=True,
             backup=True,
         ).as_dict()
-        assert next(myjob).as_dict() == expected_next
+        assert next(job).as_dict() == expected_next
 
         h = QChemErrorHandler(
             input_file="mol.qin",
@@ -168,7 +168,7 @@ def test_OptFF(self):
             save_scratch=True,
             backup=False,
         ).as_dict()
-        assert next(myjob).as_dict() == expected_next
+        assert next(job).as_dict() == expected_next
         self._check_equivalent_inputs("mol.qin", "mol.qin.error5")
 
         h = QChemErrorHandler(
@@ -198,6 +198,6 @@ def test_OptFF(self):
             save_scratch=True,
             backup=False,
         ).as_dict()
-        assert next(myjob).as_dict() == expected_next
+        assert next(job).as_dict() == expected_next
 
         self._check_equivalent_inputs("mol.qin", "mol.qin.opt_1")