Added pytest CI

.github/workflows/pytest.yml → .github/workflows/pytest.yaml

@@ -19,9 +19,9 @@ on:
 jobs:
   test:
     runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        python-version: ["3.10", "3.11", "3.12"]
+    # strategy:
+    #   matrix:
+    #     python-version: ["3.10", "3.11", "3.12"]
 
     steps:
       - uses: actions/checkout@v4
@@ -32,4 +32,11 @@ jobs:
       - name: Install the project dependencies
         run: poetry install --with=dev
       - name: Run the tests
-        run: pytest tests
+        run: pytest tests --cov=dfttools --cov-report xml
+
+      # TODO when approved for the maurergroup organisation
+      # - name: Coveralls GitHub Action
+      #   uses: coverallsapp/[email protected]
+      #   with:
+      #     github-token: ${{ secrets.GITHUB_TOKEN }}
+      #     parallel: true  # Enable parallel support for Coveralls if needed

pyproject.toml

@@ -10,7 +10,7 @@ license = "GPL-3.0"
 readme = "README.md"
 
 [tool.poetry.dependencies]
-python = "^3.10"
+python = "<=3.10,<3.13"
 numpy = "^1.26.4"
 scipy = "^1.13.0"
 ase = "^3.22.1"
@@ -28,6 +28,7 @@ pyright = "^1.1.373"
 ptpython = "^3.0.26"
 pytest = "^8.2.0"
 pytest-cov = "^5.0.0"
+coveralls = "^4.0.1"
 
 [tool.poetry.group.docs]
 optional = true