[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -5,7 +5,7 @@ ci:
 
 repos:
 -   repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v6.0.0
     hooks:
     - id: double-quote-string-fixer
       types: [python]
@@ -20,7 +20,7 @@ repos:
     - id: forbid-new-submodules
 
 - repo: https://github.com/google/yapf
-  rev: v0.33.0
+  rev: v0.43.0
   hooks:
   - id: yapf
     name: yapf
@@ -33,7 +33,7 @@ repos:
     additional_dependencies: ['toml']
 
 - repo: https://github.com/ikamensh/flynt/
-  rev: '0.78'
+  rev: '1.0.6'
   hooks:
   -   id: flynt
       args: [
@@ -42,7 +42,7 @@ repos:
       ]
 
 -   repo: https://github.com/asottile/pyupgrade
-    rev: v3.3.2
+    rev: v3.21.2
     hooks:
     -   id: pyupgrade
         args: [

masci_tools/io/common_functions.py

@@ -80,7 +80,7 @@ def get_outfile_txt(outfile):
     return tmptxt
 
 
-def skipHeader(seq: Iterable[Any], n: int) -> Generator[Any, None, None]:
+def skipHeader(seq: Iterable[Any], n: int) -> Generator[Any]:
     """Iterate over a sequence skipping the first n elements
 
     Args:
@@ -617,7 +617,7 @@ def find_symmetry_relation(from_pos: VectorType,
     :raises ValueError: If no symmetry relation is found
     """
 
-    def lattice_shifts() -> Generator[np.ndarray, None, None]:
+    def lattice_shifts() -> Generator[np.ndarray]:
         for i in range(-2, 3):
             for j in range(-2, 3):
                 for k in range(-2, 3):

masci_tools/io/fleur_xml.py

@@ -513,7 +513,7 @@ def find(self, name: str, **kwargs: Any) -> _GeneratorContextManager[_EvalContex
         raise ValueError(f'No nodes found for name {name}')
 
     @contextmanager
-    def nested(self, etree_or_element: XMLLike) -> Generator[_EvalContext, None, None]:
+    def nested(self, etree_or_element: XMLLike) -> Generator[_EvalContext]:
         """
         Create a nested context from the current one
         inheriting the schema_dict, constants and logger only replacing the
@@ -534,7 +534,7 @@ def nested(self, etree_or_element: XMLLike) -> Generator[_EvalContext, None, Non
         """
         yield _EvalContext(etree_or_element, self.schema_dict, self.constants, logger=self.logger)
 
-    def iter(self, name: str, **kwargs: Any) -> Generator[_EvalContext, None, None]:
+    def iter(self, name: str, **kwargs: Any) -> Generator[_EvalContext]:
         """
         Finds all elements for the given name and constraints and gives nested
         contexts for these elements to be iterated over,
@@ -572,7 +572,7 @@ def iter(self, name: str, **kwargs: Any) -> Generator[_EvalContext, None, None]:
 def FleurXMLContext(etree_or_element: XMLLike | etree.XPathElementEvaluator,
                     schema_dict: fleur_schema.InputSchemaDict | fleur_schema.OutputSchemaDict,
                     constants: dict[str, float] | None = None,
-                    logger: logging.Logger | None = None) -> Generator[_EvalContext, None, None]:
+                    logger: logging.Logger | None = None) -> Generator[_EvalContext]:
     """
     Contextmanager to hold the relevant datastructures for evaluating values from XML files
 

masci_tools/tools/greensfunction.py

@@ -1073,7 +1073,7 @@ def listElements(hdffile: FileLike, show: bool = False) -> list[GreensfElement]:
 
 def select_elements_from_file(hdffile: FileLike,
                               show: bool = False,
-                              **selection_params: Any) -> Generator[GreensFunction, None, None]:
+                              **selection_params: Any) -> Generator[GreensFunction]:
     """
     Construct the green's function matching specified criteria from a given ``greensf.hdf`` file
 
@@ -1088,7 +1088,7 @@ def select_elements_from_file(hdffile: FileLike,
     elements = listElements(hdffile, show=show)
     found_elements = select_element_indices(elements, show=show, **selection_params)
 
-    def gf_iterator(found_elements: list[int]) -> Generator[GreensFunction, None, None]:
+    def gf_iterator(found_elements: list[int]) -> Generator[GreensFunction]:
         for index in found_elements:
             yield GreensFunction.fromFile(hdffile, index=index + 1)
 
@@ -1097,7 +1097,7 @@ def gf_iterator(found_elements: list[int]) -> Generator[GreensFunction, None, No
 
 def select_elements(greensfunctions: list[GreensFunction],
                     show: bool = False,
-                    **selection_params: Any) -> Generator[GreensFunction, None, None]:
+                    **selection_params: Any) -> Generator[GreensFunction]:
     """
     Select :py:class:`GreensFunction` objects from a list based on constraints on the
     values of their underlying :py:class:`GreensfElement`
@@ -1112,7 +1112,7 @@ def select_elements(greensfunctions: list[GreensFunction],
     elements = [gf.element for gf in greensfunctions]
     found_elements = select_element_indices(elements, show=show, **selection_params)
 
-    def gf_iterator(found_elements: list[int]) -> Generator[GreensFunction, None, None]:
+    def gf_iterator(found_elements: list[int]) -> Generator[GreensFunction]:
         for index in found_elements:
             yield greensfunctions[index]
 
@@ -1152,7 +1152,7 @@ def intersite_shells_from_file(hdffile: FileLike,
                                reference_atom: int,
                                show: bool = False,
                                max_shells: int | None = None
-                               ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction], None, None]:
+                               ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction]]:
     """
     Construct the green's function pairs to calculate the Jij exchange constants
     for a given reference atom from a given ``greensf.hdf`` file
@@ -1171,7 +1171,7 @@ def intersite_shells_from_file(hdffile: FileLike,
 
     def shell_iterator(
         shells: list[tuple[np.floating[Any], list[tuple[int, int]]]]
-    ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction], None, None]:
+    ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction]]:
         for distance, pairs in shells:
             for g1, g2 in pairs:
                 #Plus 1 because the indexing starts at 1 in the hdf file
@@ -1186,7 +1186,7 @@ def intersite_shells(greensfunctions: list[GreensFunction],
                      reference_atom: int,
                      show: bool = False,
                      max_shells: int | None = None
-                     ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction], None, None]:
+                     ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction]]:
     """
     Construct the green's function pairs to calculate the Jij exchange constants
     for a given reference atom from a list of given :py:class:`GreensFunction`
@@ -1205,7 +1205,7 @@ def intersite_shells(greensfunctions: list[GreensFunction],
 
     def shell_iterator(
         shells: list[tuple[np.floating[Any], list[tuple[int, int]]]]
-    ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction], None, None]:
+    ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction]]:
         for distance, pairs in shells:
             for g1, g2 in pairs:
                 yield (distance, greensfunctions[g1], greensfunctions[g2])

masci_tools/util/case_insensitive_dict.py

@@ -158,7 +158,7 @@ def __ne__(self, other: object) -> bool:
             return super().__ne__({self._norm_key(key) for key in other})
         return False
 
-    def __iter__(self) -> Generator[T_co, None, None]:
+    def __iter__(self) -> Generator[T_co]:
         for item in super().__iter__():
             yield self.original_case[item]
 

masci_tools/util/xml/xml_getters.py

@@ -502,9 +502,9 @@ def get_parameterdata(xmltree: XMLLike,
             tag_name='xcFunctional',
         )
         if exco_dict['xctyp'] == 'LibXC':
-           exchName = root.attribute('exchange', tag_name='LibXCName')
-           corrName = root.attribute('correlation', tag_name='LibXCName')
-           exco_dict['xctyp'] = 'LibXC: Exch: ' + exchName + ', Cor: ' + corrName
+            exchName = root.attribute('exchange', tag_name='LibXCName')
+            corrName = root.attribute('correlation', tag_name='LibXCName')
+            exco_dict['xctyp'] = 'LibXC: Exch: ' + exchName + ', Cor: ' + corrName
         parameters['exco'] = filter_out_empty_dict_entries(exco_dict)
     # &film
     # TODO

masci_tools/vis/parameters.py

@@ -28,7 +28,7 @@
 
 
 @contextmanager
-def NestedPlotParameters(plotter_object: Plotter) -> Generator[None, None, None]:
+def NestedPlotParameters(plotter_object: Plotter) -> Generator[None]:
     """
     Contextmanager for nested plot function calls
     Will reset function defaults and parameters to previous

tests/io/test_fleur_inpgen.py

@@ -13,7 +13,12 @@ def test_write_inpgen_file_defaults_dict(file_regression):
 
     param = 5.43
     cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
-    kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
+    kinds = [{
+        'symbols': ('Si',),
+        'weights': (1.0,),
+        'mass': 28.0855,
+        'name': 'Si'
+    }]
     sites = [{
         'position': (0.0, 0.0, 0.0),
         'kind_name': 'Si'
@@ -37,7 +42,12 @@ def test_write_inpgen_file_magmom_str(file_regression):
 
     param = 5.43
     cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
-    kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
+    kinds = [{
+        'symbols': ('Si',),
+        'weights': (1.0,),
+        'mass': 28.0855,
+        'name': 'Si'
+    }]
     sites = [{
         'position': (0.0, 0.0, 0.0),
         'kind_name': 'Si',
@@ -63,7 +73,12 @@ def test_write_inpgen_file_magmom_float(file_regression):
 
     param = 5.43
     cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
-    kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
+    kinds = [{
+        'symbols': ('Si',),
+        'weights': (1.0,),
+        'mass': 28.0855,
+        'name': 'Si'
+    }]
     sites = [{
         'position': (0.0, 0.0, 0.0),
         'kind_name': 'Si',
@@ -89,7 +104,12 @@ def test_write_inpgen_file_magmom_list(file_regression):
 
     param = 5.43
     cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
-    kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
+    kinds = [{
+        'symbols': ('Si',),
+        'weights': (1.0,),
+        'mass': 28.0855,
+        'name': 'Si'
+    }]
     sites = [{
         'position': (0.0, 0.0, 0.0),
         'kind_name': 'Si',
@@ -115,7 +135,12 @@ def test_write_inpgen_file_defaults_dict_filename(file_regression):
 
     param = 5.43
     cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
-    kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
+    kinds = [{
+        'symbols': ('Si',),
+        'weights': (1.0,),
+        'mass': 28.0855,
+        'name': 'Si'
+    }]
     sites = [{
         'position': (0.0, 0.0, 0.0),
         'kind_name': 'Si'
@@ -140,7 +165,12 @@ def test_write_inpgen_file_defaults_str(file_regression):
 
     param = 5.43
     cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
-    kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
+    kinds = [{
+        'symbols': ('Si',),
+        'weights': (1.0,),
+        'mass': 28.0855,
+        'name': 'Si'
+    }]
     sites = [{
         'position': (0.0, 0.0, 0.0),
         'kind_name': 'Si'
@@ -197,7 +227,12 @@ def test_write_inpgen_file_parameters(file_regression):
 
     param = 5.43
     cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
-    kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
+    kinds = [{
+        'symbols': ('Si',),
+        'weights': (1.0,),
+        'mass': 28.0855,
+        'name': 'Si'
+    }]
     sites = [{
         'position': (0.0, 0.0, 0.0),
         'kind_name': 'Si'
@@ -242,7 +277,12 @@ def test_write_inpgen_file_econfig(file_regression):
 
     param = 5.43
     cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
-    kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
+    kinds = [{
+        'symbols': ('Si',),
+        'weights': (1.0,),
+        'mass': 28.0855,
+        'name': 'Si'
+    }]
     sites = [{
         'position': (0.0, 0.0, 0.0),
         'kind_name': 'Si'
@@ -289,7 +329,12 @@ def test_write_inpgen_file_soc_qss(file_regression):
 
     param = 5.43
     cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
-    kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
+    kinds = [{
+        'symbols': ('Si',),
+        'weights': (1.0,),
+        'mass': 28.0855,
+        'name': 'Si'
+    }]
     sites = [{
         'position': (0.0, 0.0, 0.0),
         'kind_name': 'Si'