fix import problems due to new pymatgen release

.github/workflows/python-package.yml

@@ -22,7 +22,7 @@ jobs:
 
       - uses: actions/setup-python@v4
         with:
-          python-version: "3.10"
+          python-version: "3.11"
           cache: pip
           cache-dependency-path: pyproject.toml
 
@@ -36,7 +36,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.10", "3.11", "3.12"]
+        python-version: ["3.11", "3.12", "3.13"]
         split: [1, 2, 3, 4, 5]
 
 
@@ -70,7 +70,7 @@ jobs:
         pytest --cov=lobsterpy --cov-report term-missing --cov-append --splits 5 --group ${{ matrix.split }} -vv --durations-path ./tests/test_data/.pytest-split-durations --store-durations
 
     - name: Upload coverage
-      if: matrix.python-version == '3.10'
+      if: matrix.python-version == '3.11'
       uses: actions/upload-artifact@v4
       with:
         name: coverage-${{ matrix.python-version }}-${{ matrix.split }}
@@ -79,7 +79,7 @@ jobs:
         path: ./.coverage
 
     - name: Upload test durations artifact
-      if: matrix.python-version == '3.10'
+      if: matrix.python-version == '3.11'
       uses: actions/upload-artifact@v4
       with:
         name: test-durations-${{ matrix.python-version }}-${{ matrix.split }}
@@ -91,10 +91,10 @@ jobs:
       runs-on: ubuntu-latest
       steps:
         - uses: actions/checkout@v4
-        - name: Set up Python 3.10
+        - name: Set up Python 3.11
           uses: actions/setup-python@v4
           with:
-            python-version: '3.10'
+            python-version: '3.11'
 
         - name: Install Coverage
           run: |
@@ -104,7 +104,7 @@ jobs:
           continue-on-error: true
           uses: actions/download-artifact@v4
           with:
-           pattern: coverage-3.10-*
+           pattern: coverage-3.11-*
 
         - name: Run coverage
           continue-on-error: true
@@ -134,7 +134,7 @@ jobs:
       uses: mamba-org/setup-micromamba@main
     - name: Create mamba environment
       run: |
-          micromamba create -n lobpy_test python=3.10 --yes
+          micromamba create -n lobpy_test python=3.11 --yes
     - name: Install uv
       run: micromamba run -n lobpy_test pip install uv
     - name: Install lobsterpy and dependencies
@@ -174,7 +174,7 @@ jobs:
 
       - uses: actions/setup-python@v4
         with:
-          python-version: "3.10"
+          python-version: "3.11"
           cache: pip
           cache-dependency-path: pyproject.toml
 

pyproject.toml

@@ -17,14 +17,13 @@ authors = [{ name = "Janine George", email = "janine.george@bam.de" }]
 dynamic = ["version"]
 classifiers = [
     "Programming Language :: Python :: 3",
-    "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
     "Development Status :: 5 - Production/Stable",
     "Intended Audience :: Science/Research",
     "Operating System :: OS Independent",
 ]
-requires-python = ">=3.10,<3.13"
+requires-python = ">=3.11,<3.14"
 dependencies = [
      "pymatgen>=2024.10.22",
      "numpy<3.0.0",

src/lobsterpy/cohp/analyze.py

@@ -25,10 +25,12 @@
     Lobsterout,
     MadelungEnergies,
 )
+
 try:
-    from pymatgen.io.lobster.lobsterenv import LobsterNeighbors
+    from pymatgen.analysis.lobster_env import LobsterNeighbors  # type: ignore[attr-defined]
 except ImportError:
-    from pymatgen.analysis.lobster_env import LobsterNeighbors  # type: ignore
+    from pymatgen.io.lobster.lobsterenv import LobsterNeighbors  # type: ignore[attr-defined]
+
 from pymatgen.io.vasp.outputs import Vasprun
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from scipy.integrate import trapezoid
@@ -390,15 +392,24 @@ def get_information_all_bonds(self, summed_spins: bool = True):
                     # go through all anions in the structure!
                     for anion in self.anion_types:
                         # get labels and summed cohp objects
-                        labels, summedcohps = self.chemenv.get_info_cohps_to_neighbors(
-                            path_to_cohpcar=self.path_to_cohpcar,
-                            obj_cohpcar=self._completecohp_obj,
-                            isites=[ice],
-                            summed_spin_channels=summed_spins,
-                            per_bond=False,
-                            only_bonds_to=[str(anion)],
-                        )
-
+                        try:
+                            labels, summedcohps = self.chemenv.get_info_cohps_to_neighbors(
+                                path_to_cohpcar=self.path_to_cohpcar,
+                                obj_cohpcar=self._completecohp_obj,
+                                isites=[ice],
+                                summed_spin_channels=summed_spins,
+                                per_bond=False,
+                                only_bonds_to=[str(anion)],
+                            )
+                        except TypeError:
+                            labels, summedcohps = self.chemenv.get_info_cohps_to_neighbors(
+                                path_to_cohpcar=self.path_to_cohpcar,
+                                coxxcar_obj=self._completecohp_obj,
+                                isites=[ice],
+                                summed_spin_channels=summed_spins,
+                                per_bond=False,
+                                only_bonds_to=[str(anion)],
+                            )
                         aniontype_labels.append(labels)
                         aniontype_cohps.append(summedcohps)
 
@@ -429,15 +440,25 @@ def get_information_all_bonds(self, summed_spins: bool = True):
 
                     for element in self.elements:
                         # get labels and summed cohp objects
-                        labels, summedcohps = self.chemenv.get_info_cohps_to_neighbors(
-                            path_to_cohpcar=self.path_to_cohpcar,
-                            obj_cohpcar=self._completecohp_obj,
-                            isites=[ice],
-                            onlycation_isites=False,
-                            summed_spin_channels=summed_spins,
-                            per_bond=False,
-                            only_bonds_to=[str(element)],
-                        )
+                        try:
+                            labels, summedcohps = self.chemenv.get_info_cohps_to_neighbors(
+                                path_to_cohpcar=self.path_to_cohpcar,
+                                obj_cohpcar=self._completecohp_obj,
+                                isites=[ice],
+                                summed_spin_channels=summed_spins,
+                                per_bond=False,
+                                only_bonds_to=[str(element)],
+                            )
+                        except TypeError:
+                            labels, summedcohps = self.chemenv.get_info_cohps_to_neighbors(
+                                path_to_cohpcar=self.path_to_cohpcar,
+                                coxxcar_obj=self._completecohp_obj,
+                                isites=[ice],
+                                onlycation_isites=False,
+                                summed_spin_channels=summed_spins,
+                                per_bond=False,
+                                only_bonds_to=[str(element)],
+                            )
 
                         type_labels.append(labels)
                         type_cohps.append(summedcohps)

src/lobsterpy/structuregraph/graph.py

@@ -11,7 +11,11 @@
     from pathlib import Path
 
 from pymatgen.core.structure import Structure
-from pymatgen.io.lobster.lobsterenv import LobsterNeighbors
+
+try:
+    from pymatgen.analysis.lobster_env import LobsterNeighbors  # type: ignore[attr-defined]
+except ImportError:
+    from pymatgen.io.lobster.lobsterenv import LobsterNeighbors  # type: ignore[attr-defined]
 from pymatgen.io.lobster.outputs import Charge
 
 from lobsterpy.cohp.analyze import Analysis