Merge pull request #182 from CCPBioSim/181-use-latest-for-mdanalysis

Separate MDAnalysis Compatibility Workflow, Add OS Matrix, and Pin MDAnalysis Version

Author: harryswift01

.github/workflows/mdanalysis-compatibility.yaml

@@ -0,0 +1,54 @@
+name: MDAnalysis Compatibility
+
+on:
+  schedule:
+    - cron: '0 8 * * 1'  # Weekly Monday checks
+  workflow_dispatch:
+
+jobs:
+  mdanalysis-compatibility:
+    name: MDAnalysis Compatibility Tests
+    runs-on: ${{ matrix.os }}
+
+    strategy:
+      matrix:
+        os: [ubuntu-24.04, windows-2025, macos-15]
+        python-version: ["3.11", "3.12", "3.13", "3.14"]
+        mdanalysis-version: ["2.10.0"]
+
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v5.0.0
+
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v6.0.0
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install dependencies with MDAnalysis ${{ matrix.mdanalysis-version }}
+        run: |
+          pip install --upgrade pip
+          pip install -e .[testing]
+
+          if [ "${{ matrix.mdanalysis-version }}" = "latest" ]; then
+            pip install MDAnalysis
+          else
+            pip install "MDAnalysis==${{ matrix.mdanalysis-version }}"
+          fi
+
+      - name: Run compatibility tests
+        run: pytest --cov CodeEntropy --cov-report=term-missing --cov-append
+
+      - name: Create Issue on Failure
+        if: failure()
+        uses: JasonEtco/create-an-issue@v2
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+          PYTHON_VERSION: ${{ matrix.python-version }}
+          MDA_VERSION: ${{ matrix.mdanalysis-version }}
+          RUN_NUMBER: ${{ github.run_number }}
+          RUN_URL: ${{ github.server_url }}/${{ github.repository }}/actions/runs/${{ github.run_id }}
+        with:
+          filename: .github/workflows/mdanalysis-compatibility-failure.md
+          update_existing: true
+          search_existing: open

.github/workflows/project-ci.yaml

@@ -6,7 +6,8 @@ on:
   pull_request:
   schedule:
     - cron: '0 8 * * 1'
-
+  workflow_dispatch:  
+  
 jobs:
   tests:
     name: Run tests
@@ -67,49 +68,4 @@ jobs:
       - name: Run pre-commit
         run: |
           pre-commit install
-          pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
-
-  mdanalysis-compatibility:
-    if: github.event_name == 'schedule'
-    runs-on: ubuntu-24.04
-    timeout-minutes: 15
-    strategy:
-      matrix:
-        python-version: ["3.11", "3.12", "3.13", "3.14"]
-        mdanalysis-version: ["2.9.0", "latest"]
-    name: MDAnalysis Compatibility Tests
-    steps:
-      - name: Checkout repo
-        uses: actions/checkout@v5.0.0
-
-      - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v6.0.0
-        with:
-          python-version: ${{ matrix.python-version }}
-
-      - name: Install dependencies with MDAnalysis ${{ matrix.mdanalysis-version }}
-        run: |
-          pip install --upgrade pip
-          pip install -e .[testing]
-          if [ "${{ matrix.mdanalysis-version }}" = "latest" ]; then
-            pip install MDAnalysis
-          else
-            pip install "MDAnalysis==${{ matrix.mdanalysis-version }}"
-          fi
-
-      - name: Run compatibility tests
-        run: pytest --cov CodeEntropy --cov-report=term-missing --cov-append
-
-      - name: Create Issue on Failure
-        if: failure()
-        uses: JasonEtco/create-an-issue@v2
-        env:
-          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
-          PYTHON_VERSION: ${{ matrix.python-version }}
-          MDA_VERSION: ${{ matrix.mdanalysis-version }}
-          RUN_NUMBER: ${{ github.run_number }}
-          RUN_URL: ${{ github.server_url }}/${{ github.repository }}/actions/runs/${{ github.run_id }}
-        with:
-          filename: .github/workflows/mdanalysis-compatibility-failure.md
-          update_existing: true
-          search_existing: open
+          pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )