precommit

Author: esoteric-ephemera

src/custodian/vasp/handlers.py

@@ -687,7 +687,9 @@ def correct(self, directory="./"):
             # This is basically the same as bravais
             vasp_recommended_symprec = 1e-6
             if (symprec := vi["INCAR"].get("SYMPREC", 1e-5)) > vasp_recommended_symprec:
-                actions.append({"dict": "INCAR", "action": {"_set": {"SYMPREC":  min(symprec/10., vasp_recommended_symprec)}}})
+                actions.append(
+                    {"dict": "INCAR", "action": {"_set": {"SYMPREC": min(symprec / 10.0, vasp_recommended_symprec)}}}
+                )
             elif vi["INCAR"].get("ISYM") > 0:  # Default ISYM is variable, but never 0
                 actions.append({"dict": "INCAR", "action": {"_set": {"ISYM": 0}}})
 

tests/lobster/test_jobs.py

@@ -97,23 +97,19 @@ def test_postprocess(self) -> None:
 
     def test_postprocess_v51(self) -> None:
         # test gzipped and zipping of additional files for lobster v5.1
-        LOBSTER_TEST_FILES = {
-            *VASP_OUTPUT_FILES, *LOBSTEROUTPUT_FILES, *FW_FILES
-        }.difference({"POSCAR.lobster", "bandOverlaps.lobster"}) # these files are not in the directory
-        
+        LOBSTER_TEST_FILES = {*VASP_OUTPUT_FILES, *LOBSTEROUTPUT_FILES, *FW_FILES}.difference(
+            {"POSCAR.lobster", "bandOverlaps.lobster"}
+        )  # these files are not in the directory
+
         with cd(os.path.join(test_files_lobster4)):
             with ScratchDir(".", copy_from_current_on_enter=True):
                 shutil.copy("lobsterin", "lobsterin.orig")
                 v = LobsterJob("hello", gzipped=True, add_files_to_gzip=VASP_OUTPUT_FILES)
                 v.postprocess()
-                assert all(
-                    os.path.isfile(f"{file}.gz") for file in LOBSTER_TEST_FILES
-                )
-                assert os.path.isfile(f"{file}.gz")
+                assert all(os.path.isfile(f"{file}.gz") for file in LOBSTER_TEST_FILES)
 
             with ScratchDir(".", copy_from_current_on_enter=True):
                 shutil.copy("lobsterin", "lobsterin.orig")
                 v = LobsterJob("hello", gzipped=False, add_files_to_gzip=VASP_OUTPUT_FILES)
                 v.postprocess()
                 assert all(os.path.isfile(file) for file in LOBSTER_TEST_FILES)
-