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nomad-coe · Dec 16, 2024 · 417a9b2 · 417a9b2
1 parent b31578d
commit 417a9b2
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Showing 2 changed files with 12 additions and 8 deletions.
diff --git a/electronicparsers/wien2k/parser.py b/electronicparsers/wien2k/parser.py
@@ -1127,18 +1127,20 @@ def parse_method(self):
                         atom_obj = AtomParameters()
                         atom_obj.atom_index = atom_index
                         atom_obj.core_hole = CoreHole(
-                            j_quantum_number = j_quantum_number,
-                            l_quantum_number = l_quantum_number,
-                            n_quantum_number = n_quantum_number,
-                            n_electrons_excited = electrons_excited,
-                            occupation = occupancy,
-                            dscf_state = 'final',
+                            j_quantum_number=j_quantum_number,
+                            l_quantum_number=l_quantum_number,
+                            n_quantum_number=n_quantum_number,
+                            n_electrons_excited=electrons_excited,
+                            occupation=occupancy,
+                            dscf_state='final',
                         )
                         atom_par.append(atom_obj)
                         break
         else:
-            self.logger.warning("inc file is missing, no corehole information "
-                                "will be parsed if corehole present.")
+            self.logger.warning(
+                'inc file is missing, no corehole information '
+                'will be parsed if corehole present.'
+            )
         # basis
         if self.in1_parser.mainfile:
             self.in1_parser.parse()

diff --git a/tests/test_wien2kparser.py b/tests/test_wien2kparser.py
@@ -26,6 +26,7 @@
     CoreHole,
 )
 
+
 def approx(value, abs=0, rel=1e-6):
     return pytest.approx(value, abs=abs, rel=rel)
 
@@ -125,6 +126,7 @@ def test_dos(parser, caplog):
         2.7395685667470246e17
     )
 
+
 def test_core_hole(parser, caplog):
     archive = EntryArchive()
     parser.parse('tests/data/wien2k/TiN-corehole/TiN-corehole.scf', archive, None)