Linting fix

Author: ladinesa

src/nomad_simulation_parsers/parsers/__init__.py

@@ -26,10 +26,12 @@ def load(self):
                 f'Could not load parser class {self.parser_class_name}', exc_info=e
             )
 
+
 class Wannier90ParserEntryPoint(EntryPoint):
     equal_cell_positions_tolerance: float = Field(
         1e-2,
-        description='Tolerance (in angstroms) for the cell positions to be considered equal.',
+        description='Tolerance (in angstroms) for the cell positions to be considered'
+        'equal.',
     )
 
 
@@ -94,4 +96,4 @@ class Wannier90ParserEntryPoint(EntryPoint):
     code_name='Wannier90',
     code_homepage='http://www.wannier.org/',
     code_category='Atomistic code',
-)
+)

src/nomad_simulation_parsers/parsers/exciting/parser.py

@@ -1,7 +1,6 @@
 import os
 from importlib import reload
 from typing import Any
-from importlib import reload
 
 import numpy as np
 from nomad.datamodel.datamodel import (
@@ -20,7 +19,6 @@
 from structlog.stdlib import (
     BoundLogger,
 )
-from nomad_simulation_parsers.schema_packages import exciting
 
 from nomad_simulation_parsers.parsers.utils.general import (
     remove_mapping_annotations,

src/nomad_simulation_parsers/parsers/vasp/xml_parser.py

@@ -10,9 +10,6 @@
 from nomad.utils import get_logger
 from nomad_simulations.schema_packages.general import Simulation
 
-from nomad_simulation_parsers.parsers.utils.general import remove_mapping_annotations
-from nomad_simulation_parsers.schema_packages import vasp
-
 LOGGER = get_logger(__name__)
 
 

src/nomad_simulation_parsers/parsers/wannier90/file_parsers.py

@@ -2,7 +2,6 @@
 
 from nomad.parsing.file_parser.text_parser import Quantity, TextParser
 
-
 RE_N = r'[\n\r]'
 
 
@@ -87,17 +86,16 @@ def init_quantities(self):
 
         self._quantities = [
             # Program quantities
-            Quantity(
-                'version', r'\s*\|\s*Release\:\s*([\d\.]+)\s*', repeats=False
-            ),
+            Quantity('version', r'\s*\|\s*Release\:\s*([\d\.]+)\s*', repeats=False),
             # System quantities
             Quantity('lattice_vectors', r'\s*a_\d\s*([\d\-\s\.]+)', repeats=True),
             Quantity(
                 'reciprocal_lattice_vectors', r'\s*b_\d\s*([\d\-\s\.]+)', repeats=True
             ),
             Quantity(
                 'structure',
-                rf'(\s*Fractional Coordinate[\s\S]+?)(?:{RE_N}\s*(PROJECTIONS|K-POINT GRID))',
+                rf'(\s*Fractional Coordinate[\s\S]+?)(?:{RE_N}\s*'
+                rf'(PROJECTIONS|K-POINT GRID))',
                 repeats=False,
                 sub_parser=TextParser(quantities=structure_quantities),
             ),
@@ -134,7 +132,8 @@ def init_quantities(self):
             ),
             Quantity(
                 'energy_windows',
-                r'(\|\s*Energy\s*Windows\s*\|[\s\S]+?)(?:Number of target bands to extract:)',
+                r'(\|\s*Energy\s*Windows\s*\|[\s\S]+?)'
+                r'(?:Number of target bands to extract:)',
                 repeats=False,
                 sub_parser=TextParser(quantities=disentangle_quantities),
             ),
@@ -155,4 +154,3 @@ def init_quantities(self):
                 repeats=True,
             ),
         ]
-

src/nomad_simulation_parsers/parsers/wannier90/parser.py

@@ -22,7 +22,6 @@
 
 from .file_parsers import HrParser, WInParser, WOutParser
 
-
 configuration = config.get_plugin_entry_point(
     'nomad_simulation_parsers.parsers:wannier90_parser_entry_point'
 )
@@ -368,7 +367,9 @@ def is_mainfile(
         """
         Returns DFT file if present.
         """
-        is_mainfile = super().is_mainfile(filename, mime, buffer, decoded_buffer, compression)
+        is_mainfile = super().is_mainfile(
+            filename, mime, buffer, decoded_buffer, compression
+        )
         if is_mainfile:
             basedir = os.path.dirname(filename)
             basename = os.path.basename(filename)

src/nomad_simulation_parsers/schema_packages/wannier90.py

@@ -1,5 +1,6 @@
-from nomad.metainfo import SchemaPackage
 from nomad.datamodel.metainfo.annotations import Mapper
+from nomad.metainfo import SchemaPackage
+from nomad.parsing.file_parser.mapping_parser import MAPPING_ANNOTATION_KEY
 from nomad_simulations.schema_packages import (
     atoms_state,
     general,
@@ -10,8 +11,6 @@
     properties,
     variables,
 )
-from nomad.parsing.file_parser.mapping_parser import MAPPING_ANNOTATION_KEY
-
 
 m_package = SchemaPackage()
 
@@ -45,10 +44,7 @@ class AtomsState(model_system.AtomsState):
 class AtomicCell(model_system.AtomicCell):
     model_system.AtomicCell.atoms_state.m_annotations.setdefault(
         MAPPING_ANNOTATION_KEY, {}
-    ).update(dict(
-        wout=Mapper(mapper='.labels'),
-        win=Mapper(mapper='.@')
-    ))
+    ).update(dict(wout=Mapper(mapper='.labels'), win=Mapper(mapper='.@')))
 
     model_system.AtomicCell.positions.m_annotations.setdefault(
         MAPPING_ANNOTATION_KEY, {}
@@ -217,11 +213,13 @@ class HoppingMatrix(properties.HoppingMatrix):
     ).update(dict(whr=Mapper(mapper='.degeneracy_factors')))
 
     # TODO shape mismatch
-    # properties.HoppingMatrix.value.m_annotations.setdefault(MAPPING_ANNOTATION_KEY, {}).update(dict(whr=Mapper(mapper='.hoppings', unit='eV')))
+    # properties.HoppingMatrix.value.m_annotations.setdefault(
+    # MAPPING_ANNOTATION_KEY, {}
+    # ).update(dict(whr=Mapper(mapper='.hoppings', unit='eV')))
 
-    variables.WignerSeitz.m_def.m_annotations.setdefault(MAPPING_ANNOTATION_KEY, {}).update(
-        dict(whr=Mapper(mapper='.@'))
-    )
+    variables.WignerSeitz.m_def.m_annotations.setdefault(
+        MAPPING_ANNOTATION_KEY, {}
+    ).update(dict(whr=Mapper(mapper='.@')))
 
 
 class CrystalFieldSplitting(properties.CrystalFieldSplitting):
@@ -235,9 +233,9 @@ class CrystalFieldSplitting(properties.CrystalFieldSplitting):
 
 
 class Energy2(variables.Energy2):
-    variables.Energy2.points.m_annotations.setdefault(MAPPING_ANNOTATION_KEY, {}).update(
-        dict(dos=Mapper(mapper='.energies', unit='eV'))
-    )
+    variables.Energy2.points.m_annotations.setdefault(
+        MAPPING_ANNOTATION_KEY, {}
+    ).update(dict(dos=Mapper(mapper='.energies', unit='eV')))
 
 
 class ElectronicDensityOfStates(properties.ElectronicDensityOfStates):
@@ -253,10 +251,7 @@ class ElectronicDensityOfStates(properties.ElectronicDensityOfStates):
 class Outputs(outputs.Outputs):
     outputs.Outputs.electronic_band_structures.m_annotations.setdefault(
         MAPPING_ANNOTATION_KEY, {}
-    ).update(dict(
-        wout=Mapper(mapper='.@'),
-        band=Mapper(mapper='.@')
-    ))
+    ).update(dict(wout=Mapper(mapper='.@'), band=Mapper(mapper='.@')))
 
     outputs.Outputs.hopping_matrices.m_annotations.setdefault(
         MAPPING_ANNOTATION_KEY, {}
@@ -272,9 +267,9 @@ class Outputs(outputs.Outputs):
 
 
 class Simulation(general.Simulation):
-    general.Simulation.program.m_annotations.setdefault(MAPPING_ANNOTATION_KEY, {}).update(
-        dict(wout=Mapper(mapper='.@'))
-    )
+    general.Simulation.program.m_annotations.setdefault(
+        MAPPING_ANNOTATION_KEY, {}
+    ).update(dict(wout=Mapper(mapper='.@')))
 
     # general.Simulation.model_system.m_annotations.setdefault(
     #     MAPPING_ANNOTATION_KEY, {}
@@ -283,16 +278,18 @@ class Simulation(general.Simulation):
     #     wout=Mapper(mapper='.structure')
     # ))
 
-    model_method.Wannier.m_def.m_annotations.setdefault(MAPPING_ANNOTATION_KEY, {}).update(
-        dict(wout=Mapper(mapper='.@'))
-    )
+    model_method.Wannier.m_def.m_annotations.setdefault(
+        MAPPING_ANNOTATION_KEY, {}
+    ).update(dict(wout=Mapper(mapper='.@')))
 
-    general.Simulation.outputs.m_annotations.setdefault(MAPPING_ANNOTATION_KEY, {}).update(
+    general.Simulation.outputs.m_annotations.setdefault(
+        MAPPING_ANNOTATION_KEY, {}
+    ).update(
         dict(
             wout=Mapper(mapper='.@'),
             band=Mapper(mapper='.@'),
             whr=Mapper(mapper='.@'),
-            dos=Mapper(mapper='.@')
+            dos=Mapper(mapper='.@'),
         )
     )
 
@@ -303,12 +300,12 @@ class Simulation(general.Simulation):
         wout=Mapper(mapper='@'),
         band=Mapper(mapper='@'),
         whr=Mapper(mapper='@'),
-        dos=Mapper(mapper='@')
+        dos=Mapper(mapper='@'),
     )
 )
 
 
 try:
     m_package.__init_metainfo__()
 except Exception:
-    pass
+    pass