Officially support Python 3.12 and test in CI (#3685)

* add python 3.12 to officially supported versions and test it in CI

* down pin chgnet>=0.3.0

* fix weird typo nrafo_ew_tstructs

* don't depend on tblite above 3.11 since unsupported

tblite/tblite#175

* improve TestVasprun.test_standard

* drop Lobsterin inerheritance from UserDict, use simple dict instead and modify __getitem__ to get the salient __getitem__ behavior from UserDict

* try DotDict as super class for Lobsterin

* override Lobsterin.__contains__ to fix on py312

---------

Co-authored-by: JaGeo <[email protected]>

Author: janosh

.github/workflows/release.yml

@@ -29,7 +29,7 @@ jobs:
       - uses: actions/setup-python@v5
         name: Install Python
         with:
-          python-version: "3.11"
+          python-version: "3.12"
 
       - name: Build sdist
         run: |
@@ -45,7 +45,7 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-latest, macos-14, windows-latest]
-        python-version: ["39", "310", "311"]
+        python-version: ["39", "310", "311", "312"]
     runs-on: ${{ matrix.os }}
     steps:
       - name: Check out repo
@@ -68,10 +68,10 @@ jobs:
       # For pypi trusted publishing
       id-token: write
     steps:
-      - name: Set up Python 3.11
+      - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: 3.11
+          python-version: "3.12"
 
       - name: Get build artifacts
         uses: actions/download-artifact@v3

.github/workflows/test.yml

@@ -27,16 +27,16 @@ jobs:
       matrix:
         # pytest-split automatically distributes work load so parallel jobs finish in similar time
         os: [ubuntu-latest, windows-latest]
-        python-version: ["3.9", "3.11"]
+        python-version: ["3.9", "3.12"]
         split: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
         # include/exclude is meant to maximize CI coverage of different platforms and python
         # versions while minimizing the total number of jobs. We run all pytest splits with the
         # oldest supported python version (currently 3.9) on windows (seems most likely to surface
-        # errors) and with newest version (currently 3.11) on ubuntu (to get complete and speedy
+        # errors) and with newest version (currently 3.12) on ubuntu (to get complete and speedy
         # coverage on unix). We ignore mac-os, which is assumed to be similar to ubuntu.
         exclude:
           - os: windows-latest
-            python-version: "3.11"
+            python-version: "3.12"
           - os: ubuntu-latest
             python-version: "3.9"
 

dev_scripts/chemenv/get_plane_permutations_optimized.py

@@ -209,7 +209,7 @@ def random_permutations_iterator(initial_permutation, n_permutations):
             # Definition of the facets
             all_planes_point_indices = [algo.plane_points]
             if algo.other_plane_points is not None:
-                all_planes_point_indices.extend(algo.other_plane_points)
+                all_planes_point_indices += algo.other_plane_points
 
             # Loop on the facets
             explicit_permutations_per_plane = []
@@ -305,7 +305,7 @@ def random_permutations_iterator(initial_permutation, n_permutations):
             # Definition of the facets
             all_planes_point_indices = [algo.plane_points]
             if algo.other_plane_points is not None:
-                all_planes_point_indices.extend(algo.other_plane_points)
+                all_planes_point_indices += algo.other_plane_points
 
             # Setup of the permutations to be used for this algorithm
 

dev_scripts/chemenv/plane_multiplicity.py

@@ -12,11 +12,11 @@
 __date__ = "Feb 20, 2016"
 
 if __name__ == "__main__":
-    allcg = AllCoordinationGeometries()
+    all_cg = AllCoordinationGeometries()
 
     cg_symbol = "I:12"
     all_plane_points = []
-    cg = allcg[cg_symbol]
+    cg = all_cg[cg_symbol]
 
     # I:12
     if cg_symbol == "I:12":
@@ -25,7 +25,7 @@
         for edge in edges:
             opposite_edge = [opposite_points[edge[0]], opposite_points[edge[1]]]
             equiv_plane = list(edge)
-            equiv_plane.extend(opposite_edge)
+            equiv_plane += opposite_edge
             equiv_plane.sort()
             all_plane_points.append(tuple(equiv_plane))
         all_plane_points = [tuple(equiv_plane) for equiv_plane in set(all_plane_points)]

pymatgen/alchemy/materials.py

@@ -228,7 +228,7 @@ def __str__(self) -> str:
         for hist in self.history:
             hist.pop("input_structure", None)
             output.append(str(hist))
-        output.extend(("\nOther parameters", "------------", str(self.other_parameters)))
+        output += ("\nOther parameters", "------------", str(self.other_parameters))
         return "\n".join(output)
 
     def set_parameter(self, key: str, value: Any) -> TransformedStructure:

pymatgen/alchemy/transmuters.py

@@ -22,6 +22,8 @@
 
     from typing_extensions import Self
 
+    from pymatgen.alchemy.filters import AbstractStructureFilter
+
 __author__ = "Shyue Ping Ong, Will Richards"
 __copyright__ = "Copyright 2012, The Materials Project"
 __version__ = "0.1"
@@ -40,7 +42,7 @@ class StandardTransmuter:
 
     def __init__(
         self,
-        transformed_structures,
+        transformed_structures: list[TransformedStructure],
         transformations=None,
         extend_collection: int = 0,
         ncores: int | None = None,
@@ -130,8 +132,8 @@ def append_transformation(self, transformation, extend_collection=False, clear_r
             for x in self.transformed_structures:
                 new = x.append_transformation(transformation, extend_collection, clear_redo=clear_redo)
                 if new is not None:
-                    new_structures.extend(new)
-            self.transformed_structures.extend(new_structures)
+                    new_structures += new
+            self.transformed_structures += new_structures
 
     def extend_transformations(self, transformations):
         """Extend a sequence of transformations to the TransformedStructure.
@@ -142,18 +144,16 @@ def extend_transformations(self, transformations):
         for trafo in transformations:
             self.append_transformation(trafo)
 
-    def apply_filter(self, structure_filter):
+    def apply_filter(self, structure_filter: AbstractStructureFilter):
         """Apply a structure_filter to the list of TransformedStructures
         in the transmuter.
 
         Args:
             structure_filter: StructureFilter to apply.
         """
-
-        def test_transformed_structure(ts):
-            return structure_filter.test(ts.final_structure)
-
-        self.transformed_structures = list(filter(test_transformed_structure, self.transformed_structures))
+        self.transformed_structures = list(
+            filter(lambda ts: structure_filter.test(ts.final_structure), self.transformed_structures)
+        )
         for ts in self.transformed_structures:
             ts.append_filter(structure_filter)
 
@@ -174,8 +174,8 @@ def set_parameter(self, key, value):
             key: The key for the parameter.
             value: The value for the parameter.
         """
-        for x in self.transformed_structures:
-            x.other_parameters[key] = value
+        for struct in self.transformed_structures:
+            struct.other_parameters[key] = value
 
     def add_tags(self, tags):
         """Add tags for the structures generated by the transmuter.
@@ -196,11 +196,11 @@ def append_transformed_structures(self, trafo_structs_or_transmuter):
                 transmuter.
         """
         if isinstance(trafo_structs_or_transmuter, self.__class__):
-            self.transformed_structures.extend(trafo_structs_or_transmuter.transformed_structures)
+            self.transformed_structures += trafo_structs_or_transmuter.transformed_structures
         else:
             for ts in trafo_structs_or_transmuter:
                 assert isinstance(ts, TransformedStructure)
-            self.transformed_structures.extend(trafo_structs_or_transmuter)
+            self.transformed_structures += trafo_structs_or_transmuter
 
     @classmethod
     def from_structures(cls, structures, transformations=None, extend_collection=0) -> Self:
@@ -219,8 +219,8 @@ def from_structures(cls, structures, transformations=None, extend_collection=0)
         Returns:
             StandardTransmuter
         """
-        trafo_struct = [TransformedStructure(s, []) for s in structures]
-        return cls(trafo_struct, transformations, extend_collection)
+        t_struct = [TransformedStructure(s, []) for s in structures]
+        return cls(t_struct, transformations, extend_collection)
 
 
 class CifTransmuter(StandardTransmuter):
@@ -253,8 +253,8 @@ def __init__(self, cif_string, transformations=None, primitive=True, extend_coll
             if read_data:
                 structure_data[-1].append(line)
         for data in structure_data:
-            trafo_struct = TransformedStructure.from_cif_str("\n".join(data), [], primitive)
-            transformed_structures.append(trafo_struct)
+            t_struct = TransformedStructure.from_cif_str("\n".join(data), [], primitive)
+            transformed_structures.append(t_struct)
         super().__init__(transformed_structures, transformations, extend_collection)
 
     @classmethod
@@ -293,8 +293,8 @@ def __init__(self, poscar_string, transformations=None, extend_collection=False)
             extend_collection: Whether to use more than one output structure
                 from one-to-many transformations.
         """
-        trafo_struct = TransformedStructure.from_poscar_str(poscar_string, [])
-        super().__init__([trafo_struct], transformations, extend_collection=extend_collection)
+        t_struct = TransformedStructure.from_poscar_str(poscar_string, [])
+        super().__init__([t_struct], transformations, extend_collection=extend_collection)
 
     @classmethod
     def from_filenames(cls, poscar_filenames, transformations=None, extend_collection=False) -> StandardTransmuter:
@@ -373,7 +373,7 @@ def _apply_transformation(inputs):
     """
     ts, transformation, extend_collection, clear_redo = inputs
     new = ts.append_transformation(transformation, extend_collection, clear_redo=clear_redo)
-    o = [ts]
+    out = [ts]
     if new:
-        o.extend(new)
-    return o
+        out += new
+    return out

pymatgen/analysis/structure_prediction/substitutor.py

@@ -119,10 +119,10 @@ def pred_from_structures(
             raise ValueError("the species in target_species are not allowed for the probability model you are using")
 
         for permutation in itertools.permutations(target_species):
-            for s in structures_list:
+            for dct in structures_list:
                 # check if: species are in the domain,
                 # and the probability of subst. is above the threshold
-                els = s["structure"].elements
+                els = dct["structure"].elements
                 if (
                     len(els) == len(permutation)
                     and len(set(els) & set(self.get_allowed_species())) == len(els)
@@ -135,18 +135,18 @@ def pred_from_structures(
 
                     transf = SubstitutionTransformation(clean_subst)
 
-                    if Substitutor._is_charge_balanced(transf.apply_transformation(s["structure"])):
-                        ts = TransformedStructure(
-                            s["structure"],
+                    if Substitutor._is_charge_balanced(transf.apply_transformation(dct["structure"])):
+                        t_struct = TransformedStructure(
+                            dct["structure"],
                             [transf],
-                            history=[{"source": s["id"]}],
+                            history=[{"source": dct["id"]}],
                             other_parameters={
                                 "type": "structure_prediction",
                                 "proba": self._sp.cond_prob_list(permutation, els),
                             },
                         )
-                        result.append(ts)
-                        transmuter.append_transformed_structures([ts])
+                        result.append(t_struct)
+                        transmuter.append_transformed_structures([t_struct])
 
         if remove_duplicates:
             transmuter.apply_filter(RemoveDuplicatesFilter(symprec=self._symprec))

pymatgen/io/lobster/inputs.py

@@ -132,7 +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
@@ -146,14 +146,25 @@ def __setitem__(self, key, val):
 
         super().__setitem__(new_key, val.strip() if isinstance(val, str) else val)
 
-    def __getitem__(self, item):
+    def __getitem__(self, key) -> Any:
         """Implements getitem from dict to avoid problems with cases."""
-        new_item = next((key_here for key_here in self if item.strip().lower() == key_here.lower()), item)
+        normalized_key = next((k for k in self if key.strip().lower() == k.lower()), key)
 
-        if new_item.lower() not in [element.lower() for element in Lobsterin.AVAILABLE_KEYWORDS]:
-            raise KeyError("Key is currently not available")
+        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:
+            raise KeyError(f"{key=} is not available")
+
+        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 super().__getitem__(new_item)
+        return True
 
     def __delitem__(self, key):
         new_key = next((key_here for key_here in self if key.strip().lower() == key_here.lower()), key)
@@ -564,30 +575,30 @@ def from_file(cls, lobsterin: str) -> Self:
         lobsterin_dict: dict[str, Any] = {}
 
         for datum in data:
-            # Remove all comments
-            if not datum.startswith(("!", "#", "//")):
-                pattern = r"\b[^!#//]+"  # exclude comments after commands
-                if matched_pattern := re.findall(pattern, datum):
-                    raw_datum = matched_pattern[0].replace("\t", " ")  # handle tab in between and end of command
-                    key_word = raw_datum.strip().split(" ")  # extract keyword
-                    if len(key_word) > 1:
-                        # check which type of keyword this is, handle accordingly
-                        if key_word[0].lower() not in [datum2.lower() for datum2 in Lobsterin.LISTKEYWORDS]:
-                            if key_word[0].lower() not in [datum2.lower() for datum2 in Lobsterin.FLOAT_KEYWORDS]:
-                                if key_word[0].lower() not in lobsterin_dict:
-                                    lobsterin_dict[key_word[0].lower()] = " ".join(key_word[1:])
-                                else:
-                                    raise ValueError(f"Same keyword {key_word[0].lower()} twice!")
-                            elif key_word[0].lower() not in lobsterin_dict:
-                                lobsterin_dict[key_word[0].lower()] = float(key_word[1])
-                            else:
-                                raise ValueError(f"Same keyword {key_word[0].lower()} twice!")
-                        elif key_word[0].lower() not in lobsterin_dict:
-                            lobsterin_dict[key_word[0].lower()] = [" ".join(key_word[1:])]
+            if datum.startswith(("!", "#", "//")):
+                continue  # ignore comments
+            pattern = r"\b[^!#//]+"  # exclude comments after commands
+            if matched_pattern := re.findall(pattern, datum):
+                raw_datum = matched_pattern[0].replace("\t", " ")  # handle tab in between and end of command
+                key_word = raw_datum.strip().split(" ")  # extract keyword
+                key = key_word[0].lower()
+                if len(key_word) > 1:
+                    # check which type of keyword this is, handle accordingly
+                    if key not in [datum2.lower() for datum2 in Lobsterin.LISTKEYWORDS]:
+                        if key not in [datum2.lower() for datum2 in Lobsterin.FLOAT_KEYWORDS]:
+                            if key in lobsterin_dict:
+                                raise ValueError(f"Same keyword {key} twice!")
+                            lobsterin_dict[key] = " ".join(key_word[1:])
+                        elif key in lobsterin_dict:
+                            raise ValueError(f"Same keyword {key} twice!")
                         else:
-                            lobsterin_dict[key_word[0].lower()].append(" ".join(key_word[1:]))
-                    elif len(key_word) > 0:
-                        lobsterin_dict[key_word[0].lower()] = True
+                            lobsterin_dict[key] = float("nan" if key_word[1].strip() == "None" else key_word[1])
+                    elif key not in lobsterin_dict:
+                        lobsterin_dict[key] = [" ".join(key_word[1:])]
+                    else:
+                        lobsterin_dict[key].append(" ".join(key_word[1:]))
+                elif len(key_word) > 0:
+                    lobsterin_dict[key] = True
 
         return cls(lobsterin_dict)
 

pymatgen/io/vasp/outputs.py

@@ -1471,7 +1471,7 @@ def _parse_calculation(self, elem):
         return istep
 
     @staticmethod
-    def _parse_dos(elem):
+    def _parse_dos(elem) -> tuple[Dos, Dos, list[dict]]:
         efermi = float(elem.find("i").text)
         energies = None
         tdensities = {}
@@ -1491,22 +1491,18 @@ def _parse_dos(elem):
             orbs.pop(0)
             lm = any("x" in s for s in orbs)
             for s in partial.find("array").find("set").findall("set"):
-                pdos = defaultdict(dict)
+                pdos: dict[Orbital | OrbitalType, dict[Spin, np.ndarray]] = defaultdict(dict)
 
                 for ss in s.findall("set"):
                     spin = Spin.up if ss.attrib["comment"] == "spin 1" else Spin.down
                     data = np.array(_parse_vasp_array(ss))
-                    _nrow, ncol = data.shape
-                    for j in range(1, ncol):
-                        orb = Orbital(j - 1) if lm else OrbitalType(j - 1)
-                        pdos[orb][spin] = data[:, j]
+                    _n_row, n_col = data.shape
+                    for col_idx in range(1, n_col):
+                        orb = Orbital(col_idx - 1) if lm else OrbitalType(col_idx - 1)
+                        pdos[orb][spin] = data[:, col_idx]  # type: ignore[index]
                 pdoss.append(pdos)
         elem.clear()
-        return (
-            Dos(efermi, energies, tdensities),
-            Dos(efermi, energies, idensities),
-            pdoss,
-        )
+        return Dos(efermi, energies, tdensities), Dos(efermi, energies, idensities), pdoss
 
     @staticmethod
     def _parse_eigen(elem):