Install more development versions in full-stack tests (#49)

* Install more development versions * Drop Python 3.12 * Include fragmenter tests * Use OpenEye Toolkits * Add OpenEye's conda channel * Update dependencies * Condense pytest output
openforcefield · Dec 21, 2023 · 583bac3 · 583bac3
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commit 583bac3
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diff --git a/.github/workflows/stack.yaml b/.github/workflows/stack.yaml
@@ -18,58 +18,56 @@ jobs:
       fail-fast: false
       matrix:
         os: [macOS-latest, ubuntu-latest]
-        python-version: ["3.9", "3.10"]
+        python-version: ["3.9", "3.10", "3.11"]
 
     env:
-      CI_OS: ${{ matrix.os }}
-      PYVER: ${{ matrix.python-version }}
+      OE_LICENSE: ${{ github.workspace }}/oe_license.txt
 
     steps:
     - uses: actions/checkout@v4
 
     # Each of these checkouts can be done on a feature branch
     # https://github.com/actions/checkout#checkout-a-different-branch
 
-    - name: Checkout OpenFF Toolkit
+    # Only check out the repos whose tests directly run; development
+    # installs of other packages are brought in via pip via micromamba
+    - name: Checkout Interchange
       uses: actions/checkout@v4
       with:
-        repository: openforcefield/openff-toolkit
-        path: openff-toolkit
-
-    - name: Checkout OpenFF Evaluator
-      uses: actions/checkout@v4
-      with:
-        repository: openforcefield/openff-evaluator
-        path: openff-evaluator
+        repository: openforcefield/openff-interchange
+        path: openff-interchange
 
-    - name: Checkout OpenFF Interchange
+    - name: Checkout OpenFF Fragmenter
       uses: actions/checkout@v4
       with:
-        repository: openforcefield/openff-interchange
-        path: openff-interchange
+        repository: openforcefield/openff-fragmenter
+        path: openff-fragmenter
 
     - name: Set up conda environment
       uses: mamba-org/setup-micromamba@v1
       with:
         environment-file: devtools/conda-envs/full.yaml
         create-args: python=${{ matrix.python-version }}
 
+    - name: Make oe_license.txt file from GH org secret "OE_LICENSE"
+      env:
+        OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
+      run: echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
+
     - name: Install most recent development versions
       run: |
+        micromamba remove --force openff-fragmenter -y
         micromamba remove --force openff-interchange -y
-        micromamba remove --force openff-evaluator -y
-        micromamba remove --force openff-toolkit -y
 
         python -m pip install -e \
-          openff-toolkit/ \
-          openff-toolkit/utilities/test_plugins/ \
-          openff-evaluator/ \
+          openff-fragmenter \
           openff-interchange/ \
           openff-interchange/plugins/
 
     - name: Run 'everything all at once' tests
       run: |
-        python -m pytest -v -nauto --rootdir=. \
+        python -m pytest -nauto --rootdir=. --durations=20 \
+          openff-fragmenter/openff/fragmenter/_tests/ \
           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 \

diff --git a/devtools/conda-envs/full.yaml b/devtools/conda-envs/full.yaml
@@ -1,12 +1,13 @@
 name: full-stack-tests
 channels:
+  - openeye
   - conda-forge
 dependencies:
   - python
   - pip
-  - openff-toolkit =0.14.4
-  - openff-evaluator
-  - openff-interchange =0.3.13
+  - openff-toolkit =0.14.5
+  - openff-fragmenter
+  - openff-interchange =0.3.18
   - pymbar
   - pytest
   - pytest-randomly
@@ -20,8 +21,11 @@ dependencies:
   - qcelemental
   - qcportal
   - qcengine
-  - smirnoff-plugins =2023
-  - paprika
-  # foyer  # needs a release >0.12.0
-  - mdanalysis
+  - openeye-toolkits
+  - gromacs =2023.3=nompi_*_101
   - intermol
+  - pip:
+    - git+https://github.com/openforcefield/openff-toolkit.git@main
+    - git+https://github.com/openforcefield/openff-utilities.git@main
+    - git+https://github.com/openforcefield/openff-units.git@main
+    - git+https://github.com/openforcefield/openff-models.git@main