fixed workflows

arcann-chem · Dec 16, 2023 · f7ad7ac · f7ad7ac
1 parent 318c299
commit f7ad7ac
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Showing 3 changed files with 43 additions and 43 deletions.
diff --git a/.github/workflows/test_extractor.yml b/.github/workflows/test_extractor.yml
diff --git a/.github/workflows/unittests.yml → .github/workflows/unit_tests.yml b/.github/workflows/unittests.yml → .github/workflows/unit_tests.yml
@@ -1,4 +1,4 @@
-name: Unit Test Workflow
+name: Unit Tests
 
 on: [push, pull_request]
 
@@ -24,4 +24,4 @@ jobs:
         
     - name: Run unit tests
       run: |
-        python -m unittest discover xyz_frame_extractor/tests
+        python -m unittest discover xyz_frame_extractor/tests
diff --git a/.github/workflows/xyz_frame_extractor_tests.yml b/.github/workflows/xyz_frame_extractor_tests.yml
@@ -0,0 +1,41 @@
+name: xyz_frame_extractor tests
+
+on: [push, pull_request]
+
+jobs:
+  test:
+    runs-on: ubuntu-20.04
+
+    strategy:
+      matrix:
+        python-version: [3.6, 3.7, 3.8, 3.9, "3.10", "3.11"]
+
+    steps:
+    - uses: actions/checkout@v3
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v3
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Install dependencies
+      run: |
+        pip install -r requirements.txt
+
+    - name: Run xyz_frame_extractor and verify outputs
+      run: |
+        python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_nothing.xyz --stride 2 --skip 1 --mode nothing
+        python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_copy.xyz --stride 2 --skip 1 --mode copy
+        python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_lattice_3.xyz --stride 2 --skip 1 --mode extended --lattice "19.734 19.734 19.734"
+        python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_lattice_9.xyz --stride 2 --skip 1 --mode extended --lattice "19.734 0.0 0.0 0.0 19.734 0.0 0.0 0.0 19.734"
+        python -m xyz_frame_extractor examples/original_trajectories/water-MD_NVT-Trajectory.xyz water-MD_NVT-Trajectory_2_1_cell.xyz --stride 2 --skip 1 --mode extended --cell_file examples/original_trajectories/water-MD_NVT-Cell.cell
+        
+        python -m xyz_frame_extractor examples/original_trajectories/water-MD_NPT-Trajectory.xyz water-MD_NPT-Trajectory_2_1_nothing.xyz --stride 2 --skip 1 --mode nothing
+        python -m xyz_frame_extractor examples/original_trajectories/water-MD_NPT-Trajectory.xyz water-MD_NPT-Trajectory_2_1_copy.xyz --stride 2 --skip 1 --mode copy
+        python -m xyz_frame_extractor examples/original_trajectories/water-MD_NPT-Trajectory.xyz water-MD_NPT-Trajectory_2_1_cell.xyz --stride 2 --skip 1 --mode extended --cell_file examples/original_trajectories/water-MD_NPT-Cell.cell
+
+        # Verification step
+        for file in water-MD_NVT-Trajectory_2_1_nothing.xyz water-MD_NVT-Trajectory_2_1_copy.xyz water-MD_NVT-Trajectory_2_1_lattice_3.xyz water-MD_NVT-Trajectory_2_1_lattice_9.xyz water-MD_NVT-Trajectory_2_1_cell.xyz water-MD_NPT-Trajectory_2_1_nothing.xyz water-MD_NPT-Trajectory_2_1_copy.xyz water-MD_NPT-Trajectory_2_1_cell.xyz
+        do
+        diff $file examples/ref_trajectories/$file
+        done