Address PR issues

- delete unnecessary files from TiN-corehole test suite
- add logger for missing inc file
- add dscf state to CoreHole() and test it

electronicparsers/wien2k/parser.py

@@ -691,6 +691,7 @@ def __init__(self):
     def init_parser(self):
         self.out_parser.mainfile = self.filepath
         self.out_parser.logger = self.logger
+        self.inc_parser.logger = self.logger
 
     def get_wien2k_file(self, ext, multiple=False):
         paths = [p for p in os.listdir(self.maindir) if re.match(rf'.*{ext}$', p)]
@@ -1118,22 +1119,26 @@ def parse_method(self):
                         j_quantum_number = (
                             -kappas[orbital] / spin_quantum_number - 1 / 2
                         )
+                        j_quantum_number = np.array([j_quantum_number])
                         l_quantum_number = j_quantum_number - (spin_quantum_number / 2)
                         electrons_excited = max_occupancy - occupancy
                         n_quantum_number = n_quantum_numbers[orbital]
                         atom_par = sec_method.atom_parameters
                         atom_obj = AtomParameters()
                         atom_obj.atom_index = atom_index
-                        core_hole = CoreHole()
-                        atom_obj.core_hole = core_hole
-                        j_quantum_number = np.array([j_quantum_number])
-                        core_hole.j_quantum_number = j_quantum_number
-                        core_hole.l_quantum_number = l_quantum_number
-                        core_hole.n_quantum_number = n_quantum_number
-                        core_hole.n_electrons_excited = electrons_excited
-                        core_hole.occupation = occupancy
+                        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',
+                        )
                         atom_par.append(atom_obj)
                         break
+        else:
+            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()

tests/test_wien2kparser.py

@@ -74,8 +74,8 @@ def test_eigenvalues(parser, caplog):
     archive = EntryArchive()
     parser.parse('tests/data/wien2k/eigenvalues/64k_8Rk_mBJkol.scf', archive, None)
 
-    assert len(caplog.records) == 1
-    assert 'Different number of eigenvalues' in caplog.records[0].msg
+    assert len(caplog.records) == 2
+    assert 'Different number of eigenvalues' in caplog.records[1].msg
 
     sec_eigenvalues = archive.run[0].calculation[0].eigenvalues[0]
     assert np.shape(sec_eigenvalues.energies[0][7]) == (314,)
@@ -95,8 +95,8 @@ def test_dos(parser, caplog):
     archive = EntryArchive()
     parser.parse('tests/data/wien2k/dos/CrO2-sp.scf', archive, None)
 
-    assert len(caplog.records) == 1
-    assert 'Different number of eigenvalues' in caplog.records[0].msg
+    assert len(caplog.records) == 2
+    assert 'Different number of eigenvalues' in caplog.records[1].msg
 
     sec_scc = archive.run[0].calculation[0]
 
@@ -137,3 +137,4 @@ def test_core_hole(parser, caplog):
     assert atom_par.core_hole.j_quantum_number == 1.5
     assert atom_par.core_hole.n_quantum_number == 2
     assert atom_par.core_hole.occupation == 3
+    assert atom_par.core_hole.dscf_state == 'final'