Extention to CI capabilities with comparisions between CodeEntropy and MDAnalysis

.github/workflows/mdanalysis-compatability-matrix.yaml

@@ -0,0 +1,80 @@
+name: MDAnalysis Compatibility Matrix
+
+on:
+  schedule:
+    - cron: '0 8 * * 1'
+  workflow_dispatch:
+
+jobs:
+  mdanalysis_compatibility:
+    runs-on: ubuntu-latest
+    timeout-minutes: 15
+    strategy:
+      matrix:
+        python-version: ["3.11", "3.12", "3.13"]
+        mdanalysis-version: ["2.7.0", "2.8.0", "2.9.0", "latest"]
+    name: MDAnalysis v${{ matrix.mdanalysis-version }} / Python ${{ matrix.python-version }}
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v4
+
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v5
+        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 tests
+        run: pytest --cov CodeEntropy --cov-report=term-missing --cov-append
+
+      - name: Create Issue on Failure
+        if: failure()
+        uses: actions/github-script@v7
+        with:
+          github-token: ${{ secrets.GITHUB_TOKEN }}
+          script: |
+            const pythonVersion = "${{ matrix.python-version }}";
+            const mdaVersion = "${{ matrix.mdanalysis-version }}";
+            const runNumber = "${{ github.run_number }}";
+            const runUrl = "${{ github.server_url }}/${{ github.repository }}/actions/runs/${{ github.run_id }}";
+
+            const title = `CI Failure: MDAnalysis v${mdaVersion} / Python ${pythonVersion}`;
+            const body = 
+              "### Automated MDAnalysis Compatibility Test Failure",
+              "",
+              `**MDAnalysis version**: \`${mdaVersion}\``,
+              `**Python version**: \`${pythonVersion}\``,
+              `**Workflow Run**: [Run #${runNumber}`,
+              "",
+              "Please investigate the failure and take necessary action."
+            ].join("\n");
+
+            const { data: issues } = await github.rest.issues.listForRepo({
+              owner: context.repo.owner,
+              repo: context.repo.repo,
+              state: "open",
+            });
+
+            const issueExists = issues.some(issue => issue.title === title);
+
+            if (!issueExists) {
+              await github.rest.issues.create({
+                owner: context.repo.owner,
+                repo: context.repo.repo,
+                title,
+                body,
+                labels: ["CI Failure", "MDAnalysis Compatibility"]
+              });
+              console.log("Issue created:", title);
+            } else {
+              console.log("An issue with this title already exists. Skipping creation.");
+            }

.github/workflows/CI.yaml → .github/workflows/project-ci.yaml

@@ -1,4 +1,4 @@
-name: ci
+name: CodeEntropy CI
 
 on:
   push:

pyproject.toml

@@ -30,10 +30,10 @@ classifiers = [
     "Development Status :: 4 - Beta"
 ]
 keywords = ["entropy", "macromolecular systems", "MD simulation"]
-requires-python = ">=3.8"
+requires-python = ">=3.11"
 dependencies = [
     "numpy==2.2.3",
-    "mdanalysis==2.8.0",
+    "mdanalysis>=2.7.0",
     "pandas==2.2.3",
     "psutil==5.9.5",
     "PyYAML==6.0.2",