Merge pull request #338 from WMD-group/uv_ci

Migrate CI dependency installation from pip to uv

.github/workflows/ci.yml

@@ -23,16 +23,21 @@ jobs:
 
     runs-on: ${{matrix.os}}
     steps:
-      - uses: actions/checkout@v4
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
       - name: Set up Python ${{ matrix.python-version }}
         uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
+          cache: pip
+          cache-dependency-path: pyproject.toml
+
       - name: Install dependencies
         run: |
-          python -m pip install --upgrade pip wheel setuptools
-          pip install -e ".[crystal_space,dev]"
-          pip install pytest-cov
+          pip install uv
+          uv pip install -e ".[optional,dev]" --system
+
       - name: Run tests and collect coverage
         env:
           MP_API_KEY: ${{ secrets.MP_API_KEY }}

pyproject.toml

@@ -92,6 +92,21 @@ visualisation = [
     "dash",
 ]
 
+optional = [
+    "pydantic>=2.9.2",
+    "mp-api>=0.42.2",
+    "pymatviz>=0.14",
+    "seaborn>=0.13.2",
+    "pymatgen>=2024.2.20",
+    "matminer>=0.9.2",
+    "umap-learn>=0.5.3",
+    "kaleido>=0.2.1",
+    "ase>=3.22.0",
+    "numpy",
+    "ElementEmbeddings>=0.4",
+    "dash>=2.18.2",
+
+]
 strict = [
     "pydantic==2.9.2",
     "mp-api==0.42.2",