override Lobsterin.__contains__ to fix on py312

pymatgen/io/lobster/inputs.py

@@ -51,29 +51,7 @@
 )
 
 
-class DotDict(UserDict):
-    # copied for python 3.12 compat from
-    # https://github.com/python/cpython/issues/105524#issuecomment-1610750842
-    def __getitem__(self, key):
-        subitem = self.data
-        for subkey in key.split("."):
-            try:
-                subitem = subitem[subkey]
-            except KeyError:
-                raise KeyError(f"`{key}` not found in configuration") from None
-        return subitem
-
-    def __contains__(self, key):
-        subitem = self.data
-        for subkey in key.split("."):
-            try:
-                subitem = subitem[subkey]
-            except KeyError:
-                return False
-        return True
-
-
-class Lobsterin(DotDict, MSONable):
+class Lobsterin(UserDict, MSONable):
     """
     This class can handle and generate lobsterin files
     Furthermore, it can also modify INCAR files for lobster, generate KPOINT files for fatband calculations in Lobster,
@@ -154,7 +132,7 @@ def __init__(self, settingsdict: dict):
             raise KeyError("There are duplicates for the keywords!")
         self.update(settingsdict)
 
-    def __setitem__(self, key, val):
+    def __setitem__(self, key, val) -> None:
         """
         Add parameter-val pair to Lobsterin. Warns if parameter is not in list of
         valid lobsterin tags. Also cleans the parameter and val by stripping
@@ -168,7 +146,7 @@ def __setitem__(self, key, val):
 
         super().__setitem__(new_key, val.strip() if isinstance(val, str) else val)
 
-    def __getitem__(self, key):
+    def __getitem__(self, key) -> Any:
         """Implements getitem from dict to avoid problems with cases."""
         normalized_key = next((k for k in self if key.strip().lower() == k.lower()), key)
 
@@ -178,6 +156,16 @@ def __getitem__(self, key):
 
         return self.data[normalized_key]
 
+    def __contains__(self, key) -> bool:
+        """Implements getitem from dict to avoid problems with cases."""
+        normalized_key = next((k for k in self if key.strip().lower() == k.lower()), key)
+
+        key_is_unknown = normalized_key.lower() not in map(str.lower, Lobsterin.AVAILABLE_KEYWORDS)
+        if key_is_unknown or normalized_key not in self.data:
+            return False
+
+        return True
+
     def __delitem__(self, key):
         new_key = next((key_here for key_here in self if key.strip().lower() == key_here.lower()), key)
 

tests/io/lobster/test_inputs.py

@@ -1614,7 +1614,7 @@ def test_initialize_from_dict(self):
             lobsterin2 = Lobsterin({"cohpstartenergy": -15.0, "cohpstartEnergy": -20.0})
         lobsterin2 = Lobsterin({"cohpstartenergy": -15.0})
         # can only calculate nbands if basis functions are provided
-        with pytest.raises(ValueError, match="No basis functions are provided. The program cannot calculate nbands"):
+        with pytest.raises(ValueError, match="No basis functions are provided. The program cannot calculate nbands."):
             lobsterin2._get_nbands(structure=Structure.from_file(f"{VASP_IN_DIR}/POSCAR_Fe3O4"))
 
     def test_standard_settings(self):
@@ -2421,13 +2421,17 @@ def test_write_file(self):
             filename=f"{TEST_DIR}/LCAOWaveFunctionAfterLSO1PlotOfSpin1Kpoint1band1.gz",
             structure=Structure.from_file(f"{TEST_DIR}/POSCAR_O.gz"),
         )
-        wave1.write_file(filename=f"{self.tmp_path}/wavecar_test.vasp", part="real")
-        assert os.path.isfile("wavecar_test.vasp")
+        real_wavecar_path = f"{self.tmp_path}/real-wavecar.vasp"
+        wave1.write_file(filename=real_wavecar_path, part="real")
+        assert os.path.isfile(real_wavecar_path)
 
-        wave1.write_file(filename=f"{self.tmp_path}/wavecar_test.vasp", part="imaginary")
-        assert os.path.isfile("wavecar_test.vasp")
-        wave1.write_file(filename=f"{self.tmp_path}/density.vasp", part="density")
-        assert os.path.isfile("density.vasp")
+        imag_wavecar_path = f"{self.tmp_path}/imaginary-wavecar.vasp"
+        wave1.write_file(filename=imag_wavecar_path, part="imaginary")
+        assert os.path.isfile(imag_wavecar_path)
+
+        density_wavecar_path = f"{self.tmp_path}/density-wavecar.vasp"
+        wave1.write_file(filename=density_wavecar_path, part="density")
+        assert os.path.isfile(density_wavecar_path)
 
 
 class TestSitePotentials(PymatgenTest):