diff --git a/electronicparsers/wien2k/parser.py b/electronicparsers/wien2k/parser.py index daada6ee..9a1e8b34 100644 --- 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 index ba05d7b1..fb20ba0b 100644 --- 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)