initial test

.github/workflows/python-package.yml

@@ -1,6 +1,3 @@
-# This workflow will install Python dependencies, run tests and lint with a variety of Python versions 
-# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
-
 name: Python package
 
 on: [ push ]
@@ -13,32 +10,49 @@ jobs:
       fail-fast: false
       matrix:
         python-version: ["3.10", "3.11", "3.12"]
-        include:
-          - python-version: "3.10"
-            numpy-version: "2.1.3"
+        numpy-version: ["2.1.3"]
+        environment-manager: ["conda", "pip"]
 
     steps:
     - uses: actions/checkout@v2
+
     - name: Set up Python ${{ matrix.python-version }}
+      if: ${{ matrix.environment-manager == 'pip' }}
       uses: actions/setup-python@v2
       with:
         python-version: ${{ matrix.python-version }}
-    - if: ${{ matrix.numpy-version}}
-      run: python -m pip install numpy==${{ matrix.numpy-version }}
-    - name: Install dependencies
+
+    - name: Set up Conda ${{ matrix.python-version }}
+      if: ${{ matrix.environment-manager == 'conda' }}
+      uses: conda-incubator/setup-miniconda@v2
+      with:
+        python-version: ${{ matrix.python-version }}
+        activate-environment: test-env
+        auto-activate-base: false
+
+    - name: Install dependencies with pip
+      if: ${{ matrix.environment-manager == 'pip' }}
       run: |
         python -m pip install --upgrade pip
+        python -m pip install numpy==${{ matrix.numpy-version }}
         python -m pip install flake8 pytest
-        #python -m pip install mdtraj # removed as long as mdtraj is not supporting numpy2
+        # Install mdtraj if numpy compatibility is resolved
+        # python -m pip install mdtraj
         python -m pip install .
         if [ -f requirements.txt ]; then pip install --upgrade -r requirements.txt; fi
-    #- name: Lint with flake8
-     # run: |
-     #   # stop the build if there are Python syntax errors or undefined names
-     #   flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
-     #   # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-     #   flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+
+    - name: Install dependencies with Conda
+      if: ${{ matrix.environment-manager == 'conda' }}
+      run: |
+        conda install --yes numpy=${{ matrix.numpy-version }} flake8 pytest
+        conda install --yes pip
+        pip install --upgrade pip
+        # Install mdtraj if numpy compatibility is resolved
+        # pip install mdtraj
+        pip install .
+        if [ -f requirements.txt ]; then pip install --upgrade -r requirements.txt; fi
+
     - name: Test with pytest
       run: |
-         pytest pytim/ --doctest-modules
-         
+        pytest pytim/ --doctest-modules
+