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

.github/workflows/test.yml

@@ -20,6 +20,7 @@ jobs:
       fail-fast: true
       matrix:
         os: [ubuntu-latest, macos-14, windows-latest]
+        python-version: ["3.10", "3.12"]
     runs-on: ${{ matrix.os }}
 
     steps:
@@ -29,7 +30,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.10"
+          python-version: ${{ matrix.python-version }}
           cache: pip
           cache-dependency-path: pyproject.toml
 
@@ -39,14 +40,16 @@ jobs:
       - name: Install dependencies
         run: |
           uv pip install cython --system
-          # install ase from main branch until FrechetCellFilter is released
-          # TODO remove uv pip install git+https://gitlab.com/ase/ase
+
           python setup.py build_ext --inplace
+
           uv pip install -e .[test] --system
+
+          # TODO remove next line installing ase from main branch when FrechetCellFilter is released
           uv pip install --upgrade 'ase@git+https://gitlab.com/ase/ase' --system
 
       - name: Run Tests
-        run: pytest --capture=no --cov --cov-report=xml .
+        run: pytest --capture=no --cov --cov-report=xml
         env:
           CHGNET_DEVICE: cpu
 
@@ -87,7 +90,7 @@ 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

pyproject.toml

@@ -24,6 +24,7 @@ classifiers = [
     "Operating System :: OS Independent",
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
     "Programming Language :: Python :: 3.9",
     "Topic :: Scientific/Engineering :: Artificial Intelligence",
     "Topic :: Scientific/Engineering :: Chemistry",