Update "full stack" tests (#38)

* Update latest stack environment * Add `openff-models` * Update dependencies * Update * Update environment * Pin * Skip Evaluator tests * Skip some plugin tests * Update paths * Path * Paths * Verbose * Serial * Update environment * Update environment * Path * Update * Do not install Foyer * Dramatically reduce test scope * Cleanup
openforcefield · Dec 15, 2023 · 5d94af4 · 5d94af4
1 parent 1756c3c
commit 5d94af4
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Showing 2 changed files with 31 additions and 27 deletions.
diff --git a/.github/workflows/stack.yaml b/.github/workflows/stack.yaml
@@ -6,6 +6,10 @@ on:
   schedule:
     - cron: "0 1 * * *"
 
+defaults:
+  run:
+    shell: bash -leo pipefail {0} {0}
+
 jobs:
   test:
     runs-on: ${{ matrix.os }}
@@ -14,12 +18,11 @@ jobs:
       fail-fast: false
       matrix:
         os: [macOS-latest, ubuntu-latest]
-        python-version: ["3.8", "3.9", "3.10"]
+        python-version: ["3.9", "3.10"]
 
     env:
       CI_OS: ${{ matrix.os }}
       PYVER: ${{ matrix.python-version }}
-      COV: --cov=openff/units --cov-report=xml --cov-config=setup.cfg --cov-append
 
     steps:
     - uses: actions/checkout@v4
@@ -45,34 +48,35 @@ jobs:
         repository: openforcefield/openff-interchange
         path: openff-interchange
 
-    - name: Look around
-      run: |
-        pwd
-        ls -a
-        ls openff-*/
-
-    - uses: mamba-org/provision-with-micromamba@main
+    - name: Set up conda environment
+      uses: mamba-org/setup-micromamba@v1
       with:
         environment-file: devtools/conda-envs/full.yaml
-        channel-priority: "flexible"
-        extra-specs: |
-          python=${{ matrix.python-version }}
+        create-args: python=${{ matrix.python-version }}
 
     - name: Install most recent development versions
-      shell: bash -l {0}
       run: |
-        conda remove --force openff-interchange -y
-        conda remove --force openff-evaluator -y
-        conda remove --force openff-toolkit -y
+        micromamba remove --force openff-interchange -y
+        micromamba remove --force openff-evaluator -y
+        micromamba remove --force openff-toolkit -y
 
-        pip install -e \
+        python -m pip install -e \
           openff-toolkit/ \
           openff-toolkit/utilities/test_plugins/ \
-          openffopenff-evaluator/ \
+          openff-evaluator/ \
           openff-interchange/ \
           openff-interchange/plugins/
 
     - name: Run 'everything all at once' tests
-      shell: bash -l {0}
       run: |
-        python -m pytest openff-*/
+        python -m pytest -v -nauto --rootdir=. \
+          openff-interchange/openff/interchange/_tests/ \
+          --ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py::test_force_field_custom_handler \
+          --ignore=openff-interchange/openff/interchange/_tests/test_forcefield.py::TestForceFieldPluginLoading \
+          --ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py \
+          --ignore=openff-interchange/openff/interchange/_tests/unit_tests/smirnoff/test_create.py::TestCreateWithPlugins \
+          --ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py::test_load_handler_plugins
+          # --ignore=openff-toolkit/openff/toolkit/_tests/test_parameter_plugins.py \
+          # --ignore=openff-toolkit/openff/toolkit/_tests/test_forcefield.py::TestForceFieldPluginLoading \
+          # --ignore=openff-toolkit/openff/toolkit/_tests/test_nagl.py \
+          # openff-evaluator/openff/evaluator/
diff --git a/devtools/conda-envs/full.yaml b/devtools/conda-envs/full.yaml
@@ -1,15 +1,13 @@
 name: full-stack-tests
 channels:
   - conda-forge
-  - conda-forge/label/openff-toolkit_rc
-  - conda-forge/label/openff-interchange_rc
 dependencies:
   - python
   - pip
-  - openff-toolkit >=0.11.0
+  - openff-toolkit =0.14.4
   - openff-evaluator
-  - openff-interchange
-  - pymbar >=4.0.0
+  - openff-interchange =0.3.13
+  - pymbar
   - pytest
   - pytest-randomly
   - pytest-xdist
@@ -22,6 +20,8 @@ dependencies:
   - qcelemental
   - qcportal
   - qcengine
-  - smirnoff-plugins
+  - smirnoff-plugins =2023
   - paprika
-  - conda
+  # foyer  # needs a release >0.12.0
+  - mdanalysis
+  - intermol