Adding isort for the formatting

.vscode/settings.json

@@ -7,6 +7,10 @@
   "files.trimTrailingWhitespace": true,
   "[python]": {
     "editor.formatOnSave": true,
+    "editor.codeActionsOnSave": {
+      "source.fixAll": "explicit",
+      "source.organizeImports": "explicit"
+    },
     "editor.defaultFormatter": "charliermarsh.ruff"
   },
   "python.testing.pytestArgs": [

pyproject.toml

@@ -81,13 +81,17 @@ select = [
     "E", # pycodestyle
     "W", # pycodestyle
     "PL", # pylint
+    "F", # Pyflakes
+    "UP", # pyupgrade
+    "I", # isort
 ]
 
 ignore = [
     "E501", # Line too long ({width} > {limit} characters)
     "E701", # Multiple statements on one line (colon)
     "E731", # Do not assign a lambda expression, use a def
     "E402",  # Module level import not at top of file
+    "F401",
     "PLR0911", # Too many return statements
     "PLR0912", # Too many branches
     "PLR0913", # Too many arguments in function definition

src/nomad_simulations/schema_packages/atoms_state.py

@@ -16,21 +16,20 @@
 # limitations under the License.
 #
 
-from typing import TYPE_CHECKING, Any, Dict, Optional, Union
+from typing import TYPE_CHECKING, Any, Optional, Union
 
 import ase
 import numpy as np
 import pint
-
 from nomad.datamodel.data import ArchiveSection
 from nomad.datamodel.metainfo.annotations import ELNAnnotation
 from nomad.datamodel.metainfo.basesections import Entity
 from nomad.metainfo import MEnum, Quantity, SubSection
 from nomad.units import ureg
 
 if TYPE_CHECKING:
-    from nomad.metainfo import Section, Context
     from nomad.datamodel.datamodel import EntryArchive
+    from nomad.metainfo import Context, Section
     from structlog.stdlib import BoundLogger
 
 from nomad_simulations.schema_packages.utils import RussellSaundersState
@@ -154,7 +153,7 @@ def __init__(self, m_def: 'Section' = None, m_context: 'Context' = None, **kwarg
                 )
             ),
         }
-        self._orbitals_map: Dict[str, Any] = {
+        self._orbitals_map: dict[str, Any] = {
             'l_symbols': self._orbitals[-1],
             'ml_symbols': {i: self._orbitals[i] for i in range(4)},
             'ms_symbols': dict(zip((-0.5, 0.5), ('down', 'up'))),

src/nomad_simulations/schema_packages/general.py

@@ -16,10 +16,9 @@
 # limitations under the License.
 #
 
-from typing import TYPE_CHECKING, List
+from typing import TYPE_CHECKING
 
 import numpy as np
-
 from nomad.config import config
 from nomad.datamodel.data import Schema
 from nomad.datamodel.metainfo.annotations import ELNAnnotation
@@ -204,15 +203,15 @@ def resolve_composition_formula(self, system_parent: ModelSystem) -> None:
         """
 
         def set_composition_formula(
-            system: ModelSystem, subsystems: List[ModelSystem], atom_labels: List[str]
+            system: ModelSystem, subsystems: list[ModelSystem], atom_labels: list[str]
         ) -> None:
             """Determine the composition formula for `system` based on its `subsystems`.
             If `system` has no children, the atom_labels are used to determine the formula.
 
             Args:
                 system (ModelSystem): The system under consideration.
-                subsystems (List[ModelSystem]): The children of system.
-                atom_labels (List[str]): The global list of atom labels corresponding
+                subsystems (list[ModelSystem]): The children of system.
+                atom_labels (list[str]): The global list of atom labels corresponding
                 to the atom indices stored in system.
             """
             if not subsystems:
@@ -236,13 +235,13 @@ def set_composition_formula(
                     children_names=subsystem_labels
                 )
 
-        def get_composition_recurs(system: ModelSystem, atom_labels: List[str]) -> None:
+        def get_composition_recurs(system: ModelSystem, atom_labels: list[str]) -> None:
             """Traverse the system hierarchy downward and set the branch composition for
             all (sub)systems at each level.
 
             Args:
                 system (ModelSystem): The system to traverse downward.
-                atom_labels (List[str]): The global list of atom labels corresponding
+                atom_labels (list[str]): The global list of atom labels corresponding
                 to the atom indices stored in system.
             """
             subsystems = system.model_system

src/nomad_simulations/schema_packages/model_method.py

@@ -17,17 +17,16 @@
 #
 
 import re
-from typing import TYPE_CHECKING, List, Optional
+from typing import TYPE_CHECKING, Optional
 
 import numpy as np
-
 from nomad.datamodel.data import ArchiveSection
 from nomad.datamodel.metainfo.annotations import ELNAnnotation
-from nomad.metainfo import MEnum, Quantity, SubSection, URL, Section
+from nomad.metainfo import URL, MEnum, Quantity, Section, SubSection
 
 if TYPE_CHECKING:
-    from nomad.metainfo import Context
     from nomad.datamodel.datamodel import EntryArchive
+    from nomad.metainfo import Context
     from structlog.stdlib import BoundLogger
 
 from nomad_simulations.schema_packages.atoms_state import CoreHole, OrbitalsState
@@ -302,16 +301,16 @@ def __init__(self, m_def: 'Section' = None, m_context: 'Context' = None, **kwarg
         }
 
     def resolve_libxc_names(
-        self, xc_functionals: List[XCFunctional]
-    ) -> Optional[List[str]]:
+        self, xc_functionals: list[XCFunctional]
+    ) -> Optional[list[str]]:
         """
         Resolves the `libxc_names` and sorts them from the list of `XCFunctional` sections.
 
         Args:
-            xc_functionals (List[XCFunctional]): The list of `XCFunctional` sections.
+            xc_functionals (list[XCFunctional]): The list of `XCFunctional` sections.
 
         Returns:
-            (Optional[List[str]]): The resolved and sorted `libxc_names`.
+            (Optional[list[str]]): The resolved and sorted `libxc_names`.
         """
         return sorted(
             [
@@ -323,13 +322,13 @@ def resolve_libxc_names(
 
     def resolve_jacobs_ladder(
         self,
-        libxc_names: List[str],
+        libxc_names: list[str],
     ) -> str:
         """
         Resolves the `jacobs_ladder` from the `libxc_names`. The mapping (libxc -> NOMAD) is set in `self._jacobs_ladder_map`.
 
         Args:
-            libxc_names (List[str]): The list of `libxc_names`.
+            libxc_names (list[str]): The list of `libxc_names`.
 
         Returns:
             (str): The resolved `jacobs_ladder`.
@@ -356,14 +355,14 @@ def resolve_jacobs_ladder(
         return self._jacobs_ladder_map.get(highest_rung_abbrev, 'unavailable')
 
     def resolve_exact_exchange_mixing_factor(
-        self, xc_functionals: List[XCFunctional], libxc_names: List[str]
+        self, xc_functionals: list[XCFunctional], libxc_names: list[str]
     ) -> Optional[float]:
         """
         Resolves the `exact_exchange_mixing_factor` from the `xc_functionals` and `libxc_names`.
 
         Args:
-            xc_functionals (List[XCFunctional]): The list of `XCFunctional` sections.
-            libxc_names (List[str]): The list of `libxc_names`.
+            xc_functionals (list[XCFunctional]): The list of `XCFunctional` sections.
+            libxc_names (list[str]): The list of `libxc_names`.
 
         Returns:
             (Optional[float]): The resolved `exact_exchange_mixing_factor`.
@@ -373,7 +372,7 @@ def resolve_exact_exchange_mixing_factor(
             if functional.name == 'hybrid':
                 return functional.parameters.get('exact_exchange_mixing_factor')
 
-        def _scan_patterns(patterns: List[str], xc_name: str) -> bool:
+        def _scan_patterns(patterns: list[str], xc_name: str) -> bool:
             return any(x for x in patterns if re.search('_' + x + '$', xc_name))
 
         for xc_name in libxc_names:
@@ -496,20 +495,20 @@ def resolve_type(self) -> Optional[str]:
 
     def resolve_orbital_references(
         self,
-        model_systems: List[ModelSystem],
+        model_systems: list[ModelSystem],
         logger: 'BoundLogger',
         model_index: int = -1,
-    ) -> Optional[List[OrbitalsState]]:
+    ) -> Optional[list[OrbitalsState]]:
         """
         Resolves the references to the `OrbitalsState` sections from the child `ModelSystem` section.
 
         Args:
-            model_systems (List[ModelSystem]): The list of `ModelSystem` sections.
+            model_systems (list[ModelSystem]): The list of `ModelSystem` sections.
             logger (BoundLogger): The logger to log messages.
             model_index (int, optional): The `ModelSystem` section index from which resolve the references. Defaults to -1.
 
         Returns:
-            Optional[List[OrbitalsState]]: The resolved references to the `OrbitalsState` sections.
+            Optional[list[OrbitalsState]]: The resolved references to the `OrbitalsState` sections.
         """
         try:
             model_system = model_systems[model_index]

src/nomad_simulations/schema_packages/model_system.py

@@ -17,11 +17,10 @@
 #
 
 import re
-from typing import TYPE_CHECKING, Optional, Tuple
+from typing import TYPE_CHECKING, Optional
 
 import ase
 import numpy as np
-
 from matid import Classifier, SymmetryAnalyzer  # pylint: disable=import-error
 from matid.classification.classifications import (
     Atom,
@@ -32,18 +31,17 @@
     Material2D,
     Surface,
 )
-
-from nomad.config import config
 from nomad.atomutils import Formula, get_normalized_wyckoff, search_aflow_prototype
+from nomad.config import config
 from nomad.datamodel.data import ArchiveSection
 from nomad.datamodel.metainfo.annotations import ELNAnnotation
 from nomad.datamodel.metainfo.basesections import Entity, System
 from nomad.metainfo import MEnum, Quantity, SectionProxy, SubSection
 from nomad.units import ureg
 
 if TYPE_CHECKING:
-    from nomad.metainfo import Section, Context
     from nomad.datamodel.datamodel import EntryArchive
+    from nomad.metainfo import Context, Section
     from structlog.stdlib import BoundLogger
 
 from nomad_simulations.schema_packages.atoms_state import AtomsState
@@ -541,7 +539,7 @@ def resolve_analyzed_atomic_cell(
 
     def resolve_bulk_symmetry(
         self, original_atomic_cell: AtomicCell, logger: 'BoundLogger'
-    ) -> Tuple[Optional[AtomicCell], Optional[AtomicCell]]:
+    ) -> tuple[Optional[AtomicCell], Optional[AtomicCell]]:
         """
         Resolves the symmetry of the material being simulated using MatID and the
         originally parsed data under original_atomic_cell. It generates two other
@@ -553,8 +551,7 @@ def resolve_bulk_symmetry(
             uses to in MatID.SymmetryAnalyzer().
             logger (BoundLogger): The logger to log messages.
         Returns:
-            primitive_atomic_cell (Optional[AtomicCell]): The primitive `AtomicCell` section.
-            conventional_atomic_cell (Optional[AtomicCell]): The standarized `AtomicCell` section.
+            primitive_atomic_cell, conventional_atomic_cell (tuple[Optional[AtomicCell], Optional[AtomicCell]]): The primitive and standardized `AtomicCell` sections.
         """
         symmetry = {}
         try:
@@ -945,7 +942,7 @@ class ModelSystem(System):
 
     def resolve_system_type_and_dimensionality(
         self, ase_atoms: ase.Atoms, logger: 'BoundLogger'
-    ) -> Tuple[str, int]:
+    ) -> tuple[str, int]:
         """
         Resolves the `ModelSystem.type` and `ModelSystem.dimensionality` using `MatID` classification analyzer:
 
@@ -954,8 +951,7 @@ def resolve_system_type_and_dimensionality(
         Args:
             ase.Atoms: The ASE Atoms structure to analyse.
         Returns:
-            system_type (str): The system type as determined by MatID.
-            dimensionality (str): The system dimensionality as determined by MatID.
+            system_type, dimensionality (tuple[str]): The system type and dimensionality as determined by MatID.
         """
         classification = None
         system_type, dimensionality = self.type, self.dimensionality