ruff . --select FURB --preview --fix

materialsproject · Oct 8, 2023 · bd4c1e4 · bd4c1e4
1 parent b6142e2
commit bd4c1e4
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Showing 4 changed files with 29 additions and 35 deletions.
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -14,7 +14,7 @@ repos:
         args: [--fix, --ignore, D]
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v4.5.0
     hooks:
       - id: check-yaml
         exclude: pymatgen/analysis/vesta_cutoffs.yaml

diff --git a/custodian/qchem/handlers.py b/custodian/qchem/handlers.py
@@ -280,8 +280,7 @@ def correct(self):
             if not self.qcinp.rem.get("sym_ignore") or self.qcinp.rem.get("symmetry"):
                 self.qcinp.rem["sym_ignore"] = "true"
                 self.qcinp.rem["symmetry"] = "false"
-                actions.append({"sym_ignore": "true"})
-                actions.append({"symmetry": "false"})
+                actions.extend(({"sym_ignore": "true"}, {"symmetry": "false"}))
             else:
                 print("Not sure how else to fix a failed coordinate transformation")
 
@@ -295,15 +294,13 @@ def correct(self):
             # "run_nbo6" has to change to "nbo_external" in QChem 5.4.2 and later
             del self.qcinp.rem["run_nbo6"]
             self.qcinp.rem["nbo_external"] = "true"
-            actions.append({"run_nbo6": "deleted"})
-            actions.append({"nbo_external": "true"})
+            actions.extend(({"run_nbo6": "deleted"}, {"nbo_external": "true"}))
 
         elif "bad_new_nbo_external_rem" in self.errors:
             # Have to use "run_nbo6" instead of "nbo_external" for QChem 5.4.1 or earlier
             del self.qcinp.rem["nbo_external"]
             self.qcinp.rem["run_nbo6"] = "true"
-            actions.append({"nbo_external": "deleted"})
-            actions.append({"run_nbo6": "true"})
+            actions.extend(({"nbo_external": "deleted"}, {"run_nbo6": "true"}))
 
         elif "esp_chg_fit_error" in self.errors:
             # this error should only be possible if resp_charges or esp_charges is set

diff --git a/custodian/vasp/handlers.py b/custodian/vasp/handlers.py
@@ -30,7 +30,10 @@
 from custodian.utils import backup
 from custodian.vasp.interpreter import VaspModder
 
-__author__ = "Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Wei Chen, Stephen Dacek, Andrew Rosen"
+__author__ = (
+    "Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Wei Chen, "
+    "Stephen Dacek, Andrew Rosen, Janosh Riebesell"
+)
 __version__ = "0.1"
 __maintainer__ = "Shyue Ping Ong"
 __email__ = "ongsp@ucsd.edu"
@@ -281,18 +284,10 @@ def correct(self):
                 # CHGCAR and WAVECAR when dealing with this error.
                 # A.S.R.: Then why only delete them now?
                 if vi["INCAR"].get("ICHARG", 0) < 10:
-                    actions.append(
-                        {
-                            "file": "CHGCAR",
-                            "action": {"_file_delete": {"mode": "actual"}},
-                        }
-                    )
-                    actions.append(
-                        {
-                            "file": "WAVECAR",
-                            "action": {"_file_delete": {"mode": "actual"}},
-                        }
-                    )
+                    actions += [
+                        {"file": "CHGCAR", "action": {"_file_delete": {"mode": "actual"}}},
+                        {"file": "WAVECAR", "action": {"_file_delete": {"mode": "actual"}}},
+                    ]
                 self.error_count["brmix"] += 1
 
         if "zpotrf" in self.errors:
@@ -482,8 +477,10 @@ def correct(self):
                 potim = round(vi["INCAR"].get("POTIM", 0.5) / 2.0, 2)
                 actions.append({"dict": "INCAR", "action": {"_set": {"POTIM": potim}}})
             if vi["INCAR"].get("ICHARG", 0) < 10:
-                actions.append({"file": "CHGCAR", "action": {"_file_delete": {"mode": "actual"}}})
-                actions.append({"file": "WAVECAR", "action": {"_file_delete": {"mode": "actual"}}})
+                actions += [
+                    {"file": "CHGCAR", "action": {"_file_delete": {"mode": "actual"}}},
+                    {"file": "WAVECAR", "action": {"_file_delete": {"mode": "actual"}}},
+                ]
             self.error_count["eddrmm"] += 1
 
         if "edddav" in self.errors:
@@ -923,13 +920,10 @@ def correct(self):
 
         # Set PREC to High so ENAUG can be used to control Augmentation Grid Size
         if incar.get("PREC", "Accurate").lower() != "high":
-            actions.append({"dict": "INCAR", "action": {"_set": {"PREC": "High"}}})
-            actions.append(
-                {
-                    "dict": "INCAR",
-                    "action": {"_set": {"ENAUG": incar.get("ENCUT", 520) * 2}},
-                }
-            )
+            actions += [
+                {"dict": "INCAR", "action": {"_set": {"PREC": "High"}}},
+                {"dict": "INCAR", "action": {"_set": {"ENAUG": incar.get("ENCUT", 520) * 2}}},
+            ]
         # PREC is already high and ENAUG set so just increase it
         else:
             actions.append(
@@ -1103,8 +1097,10 @@ def correct(self):
         elif not v.converged_ionic:
             # Just continue optimizing and let other handlers fix ionic
             # optimizer parameters
-            actions.append({"dict": "INCAR", "action": {"_set": {"IBRION": 1}}})
-            actions.append({"file": "CONTCAR", "action": {"_file_copy": {"dest": "POSCAR"}}})
+            actions += [
+                {"dict": "INCAR", "action": {"_set": {"IBRION": 1}}},
+                {"file": "CONTCAR", "action": {"_file_copy": {"dest": "POSCAR"}}},
+            ]
 
         if actions:
             vi = VaspInput.from_directory(".")
@@ -1153,9 +1149,10 @@ def correct(self):
         backup(VASP_BACKUP_FILES | {self.output_filename})
         vi = VaspInput.from_directory(".")
 
-        actions = []
-        actions.append({"dict": "INCAR", "action": {"_set": {"ISMEAR": 2}}})
-        actions.append({"dict": "INCAR", "action": {"_set": {"SIGMA": 0.2}}})
+        actions = [
+            {"dict": "INCAR", "action": {"_set": {"ISMEAR": 2}}},
+            {"dict": "INCAR", "action": {"_set": {"SIGMA": 0.2}}},
+        ]
 
         VaspModder(vi=vi).apply_actions(actions)
         return {"errors": ["IncorrectSmearing"], "actions": actions}

diff --git a/custodian/vasp/tests/test_jobs.py b/custodian/vasp/tests/test_jobs.py
@@ -13,7 +13,7 @@
 from custodian.vasp.jobs import GenerateVaspInputJob, VaspJob, VaspNEBJob
 
 test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..", "test_files")
-pymatgen.core.SETTINGS["PMG_VASP_PSP_DIR"] = os.path.abspath(test_dir)  # type: ignore
+pymatgen.core.SETTINGS["PMG_VASP_PSP_DIR"] = os.path.abspath(test_dir)
 
 
 class VaspJobTest(unittest.TestCase):