Fix cp2k inp

electronicparsers/cp2k/parser.py

@@ -1570,24 +1570,23 @@ def parse(name, data, section):
         input_files = get_files(
             input_filename, self.filepath, self.mainfile, deep=False
         )
-        if not input_files:
-            self.logger.warning(
-                'Input *.inp file not found. We will attempt finding the restart file from '
-                'the project_name appending a -1, <project_name>-1.restart.',
-                data={'project_name': project_name},
-            )
-            # Patch to check if the input is .restart and CP2K appended a -1 after the name
+        if not input_files:  # ? what is the purpose of this recovery logic
+            self.logger.warning('Input (*.inp) file not found.')
             if project_name:
                 project_filename = f'{project_name}-1.restart'
+                self.logger.warning(
+                    f'Will attempt from restart file ({project_filename})'
+                )
                 input_files = get_files(
                     project_filename, self.filepath, self.mainfile, deep=False
                 )
-            else:
-                return
-        if len(input_files) > 1:
+        if len(input_files) == 0:
+            return
+        elif len(input_files) > 1:
             self.logger.warning(
-                f'Multiple input files found. We will parse the first read file.'
-            )
+                f'Multiple input files found. Will parse the first file retrieved.'
+            )  # ! TODO: employ better heuristic OR parse all
+        # cover single or multiple `input_files`
         self.inp_parser.mainfile = input_files[0]
 
         parse('x_cp2k_section_input', self.inp_parser.tree, self.archive.run[-1])

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()

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)