Docker

.github/workflows/gh-ci.yaml

@@ -103,7 +103,6 @@ jobs:
         conda info
         conda list
 
-
     - name: Run IMDClient tests
       run: |
         pytest -n auto -v --cov=imdclient --cov-report=xml --color=yes imdclient/tests/test_imdclient.py
@@ -120,6 +119,69 @@ jobs:
         name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}
         verbose: True
 
+  simulation_engine_tests:
+    if: github.repository == 'Becksteinlab/imdclient'
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Build information
+        run: |
+          uname -a
+          df -h
+          ulimit -a
+
+      - name: Install conda dependencies
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          python-version: "3.11"
+          environment-file: devtools/conda-envs/test_env.yaml
+          add-pip-as-python-dependency: true
+          architecture: x64
+
+          channels: conda-forge, defaults
+
+          activate-environment: imdclient-test
+          auto-update-conda: true
+          auto-activate-base: false
+          show-channel-urls: true
+          miniconda-version: latest
+
+      - name: Install MDAnalysis version
+        uses: MDAnalysis/install-mdanalysis@main
+        with:
+          version: latest
+          install-tests: true
+          installer: conda
+          shell: bash -l {0} 
+
+      - name: Install package
+        run: |
+          python --version
+          python -m pip install .  --no-deps 
+
+      - name: Pull container
+        run: |
+          docker pull ghcr.io/becksteinlab/streaming-md-docker:main-Common-CPU
+
+      - name: Run GROMACS tests
+        run: |
+          pytest -v --color=yes imdclient/tests/test_gromacs.py
+
+      - name: Run LAMMPS tests
+        run: |
+          pytest -v --color=yes imdclient/tests/test_lammps.py
+
+      - name: Run NAMD tests
+        run: |
+          pytest -v --color=yes imdclient/tests/test_namd.py
+
+      - name: Dump docker logs on failure
+        if: failure()
+        run: |
+          docker logs sim
+
   pylint_check:
     if: github.repository == 'Becksteinlab/imdclient'
     needs: environment-config

devtools/conda-envs/test_env.yaml

@@ -16,6 +16,7 @@ dependencies:
   - pytest-xdist
   - codecov
   - MDAnalysisTests>=2.7.0
+  - docker-py
 
   # Pip-only installs
   #- pip: