Linting fix

electronicparsers/__init__.py

@@ -30,9 +30,10 @@ class EntryPoint(ParserEntryPoint):
     """
     )
     level: int = Field(
-        0, description='''
+        0,
+        description="""
         Order of execution of parser with respect to other parsers.
-    '''
+    """,
     )
     code_name: Optional[str]
     code_homepage: Optional[str]

electronicparsers/cp2k/parser.py

@@ -1486,10 +1486,14 @@ def parse_settings(self):
                         sec_startinformation.x_cp2k_start_id = val[0]
                         sec_endinformation.x_cp2k_end_id = val[1]
                     elif isinstance(val, int):
-                        self.logger.warning('Calculation may not have properly terminated: did not encounter end "PROCESS ID".')
+                        self.logger.warning(
+                            'Calculation may not have properly terminated: did not encounter end "PROCESS ID".'
+                        )
                         sec_startinformation.x_cp2k_start_id = val
                     else:
-                        self.logger.warning('Encountered "PROCESS ID" of unexpected format.')
+                        self.logger.warning(
+                            'Encountered "PROCESS ID" of unexpected format.'
+                        )
                         pass
                     continue
                 section = (

electronicparsers/edmft/parser.py

@@ -487,25 +487,25 @@ def create_calculation_section():
                 # Energies
                 sec_energy = Energy()
                 sec_scf_iteration.energy = sec_energy
-                sec_energy.chemical_potential = data_scf[i_dmft][3] * ureg.eV
+                sec_energy.chemical_potential = data[3] * ureg.eV
                 sec_energy.double_counting = EnergyEntry(
-                    value=data_scf[i_dmft][4] * ureg.eV
+                    value=data[4] * ureg.eV
                 )
-                sec_energy.total = EnergyEntry(value=data_scf[i_dmft][5] * ureg.rydberg)
-                sec_energy.free = EnergyEntry(value=data_scf[i_dmft][7] * ureg.rydberg)
+                sec_energy.total = EnergyEntry(value=data[5] * ureg.rydberg)
+                sec_energy.free = EnergyEntry(value=data[7] * ureg.rydberg)
                 # Lattice and impurity occupations
                 sec_charges_latt = Charges()
                 sec_scf_iteration.charges.append(sec_charges_latt)
                 sec_charges_latt.kind = 'lattice'
                 sec_charges_latt.n_atoms = sec_scc.method_ref.dmft.n_impurities
                 sec_charges_latt.n_orbitals = n_orbitals
-                sec_charges_latt.n_electrons = [data_scf[i_dmft][8]]
+                sec_charges_latt.n_electrons = [data[8]]
                 sec_charges_imp = Charges()
                 sec_scf_iteration.charges.append(sec_charges_imp)
                 sec_charges_imp.kind = 'impurity'
                 sec_charges_imp.n_atoms = sec_scc.method_ref.dmft.n_impurities
                 sec_charges_imp.n_orbitals = n_orbitals
-                sec_charges_imp.n_electrons = [data_scf[i_dmft][9]]
+                sec_charges_imp.n_electrons = [data[9]]
 
         # Impurity Green's function, self-energy, hybridization function parsing for each calculation step
         for imp_path in self._gf_files_map.keys():

electronicparsers/magres/parser.py

@@ -181,7 +181,6 @@ def init_quantities(self):
 
 
 class MagresParser(BeyondDFTWorkflowsParser):
-
     def __init__(self):
         self.magres_file_parser = MagresFileParser()
 

electronicparsers/tbstudio/parser.py

@@ -41,7 +41,6 @@
 
 
 class TBStudioParser(BeyondDFTWorkflowsParser):
-
     def __init__(self):
         self._calculation_type = 'tight binding'
 

electronicparsers/w2dynamics/parser.py

@@ -64,7 +64,6 @@ def init_quantities(self):
 
 
 class W2DynamicsParser(BeyondDFTWorkflowsParser):
-
     def __init__(self):
         self._re_namesafe = re.compile(r'[^\w]')
         self.log_parser = LogParser()

electronicparsers/wannier90/parser.py

@@ -180,7 +180,6 @@ def init_quantities(self):
 
 
 class Wannier90Parser:
-
     def __init__(self):
         self.wout_parser = WOutParser()
         self.win_parser = WInParser()

tests/test_cp2kparser.py

@@ -136,7 +136,9 @@ def test_single_point(parser):
 def test_unterminated_section(parser):
     """Test the proper extraction of process ID"""
     archive = EntryArchive()
-    parser.parse('tests/data/cp2k/single_point/si_bulk8_unterminated.out', archive, None)
+    parser.parse(
+        'tests/data/cp2k/single_point/si_bulk8_unterminated.out', archive, None
+    )
     assert archive.run[0].x_cp2k_section_startinformation[0].x_cp2k_start_id == 8212