ensure testing on different architectures

Author: marco-foscato

.github/workflows/build_and_test_package.yml

@@ -11,12 +11,19 @@ on:
 
 jobs:
   test:
-    name: Test Python ${{ matrix.python-version }}
-    runs-on: ubuntu-latest
+    name: Test Python ${{ matrix.python-version }} on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12", "3.13"]
+        os: [ubuntu-latest, macos-latest, windows-latest]
+        python-version: ["3.8", "3.10", "3.12"]
+        # Test fewer Python versions per OS to keep CI time reasonable
+        # Full matrix: 3 OS × 3 Python versions = 9 jobs
+        exclude:
+          # On Windows, skip Python 3.8 (OpenMM compatibility issues)
+          - os: windows-latest
+            python-version: "3.8"
 
     steps:
     - name: Checkout code
@@ -33,6 +40,7 @@ jobs:
 
     - name: Install dependencies
       shell: bash -l {0}
+      if: matrix.os != 'windows-latest'
       run: |
         conda info
         conda list
@@ -42,9 +50,29 @@ jobs:
         pip install pytest>=6.0 pytest-cov>=2.10 flake8>=3.8
         # Install package in editable mode
         pip install -e .
+    
+    - name: Install dependencies (Windows)
+      shell: cmd
+      if: matrix.os == 'windows-latest'
+      run: |
+        conda info
+        conda list
+        conda install -y numpy>=1.20.0 scipy>=1.7.0 openmm>=7.7.0
+        pip install pytest>=6.0 pytest-cov>=2.10 flake8>=3.8
+        pip install -e .
 
     - name: Display installed packages
       shell: bash -l {0}
+      if: matrix.os != 'windows-latest'
+      run: |
+        conda list
+        python -c "import openmm; print(f'OpenMM version: {openmm.__version__}')"
+        python -c "import numpy; print(f'NumPy version: {numpy.__version__}')"
+        python -c "import scipy; print(f'SciPy version: {scipy.__version__}')"
+    
+    - name: Display installed packages (Windows)
+      shell: cmd
+      if: matrix.os == 'windows-latest'
       run: |
         conda list
         python -c "import openmm; print(f'OpenMM version: {openmm.__version__}')"
@@ -53,22 +81,37 @@ jobs:
 
     - name: Lint with flake8
       shell: bash -l {0}
+      if: matrix.os != 'windows-latest'
       run: |
         # Stop the build if there are Python syntax errors or undefined names
         flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics --exclude=.git,__pycache__,build,dist,.eggs
         # Exit-zero treats all errors as warnings
         flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics --exclude=.git,__pycache__,build,dist,.eggs
+    
+    - name: Lint with flake8 (Windows)
+      shell: cmd
+      if: matrix.os == 'windows-latest'
+      run: |
+        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics --exclude=.git,__pycache__,build,dist,.eggs
+        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics --exclude=.git,__pycache__,build,dist,.eggs
 
     - name: Test with pytest
       shell: bash -l {0}
+      if: matrix.os != 'windows-latest'
       run: |
         # pytest automatically discovers and runs unittest-based tests
         # Run from project root to match local test script behavior
         # Use same test discovery as local script (unittest-based)
         pytest test/ -v --tb=short --color=yes --cov=ringclosingmm --cov-report=term --cov-report=xml --ignore-glob="*__pycache__*"
+    
+    - name: Test with pytest (Windows)
+      shell: cmd
+      if: matrix.os == 'windows-latest'
+      run: |
+        pytest test/ -v --tb=short --color=yes --cov=ringclosingmm --cov-report=term --cov-report=xml --ignore-glob="*__pycache__*"
 
     - name: Upload coverage to Codecov
-      if: matrix.python-version == '3.10'
+      if: matrix.python-version == '3.10' && matrix.os == 'ubuntu-latest'
       uses: codecov/codecov-action@v3
       with:
         file: ./coverage.xml