Test on Python 3.12 in (non-examples) CI (#1755)

* Test on Python 3.12 * Remove optional dependencies * Use OpenMM 8.1beta * Syntax * Update versions * Safeguard `openff-nagl-models` import` * Revert debug code * Update CI * Fix * Back to 0.3.14 for examples * Pull in the real deal * No false-false * Skip NAGL tests on 3.12 * Update * Update * micro * Drop beta channel * Drop a pin * Ensure latest Interchange * Simplify diff
openforcefield · May 30, 2024 · 271da91 · 271da91
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commit 271da91
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diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
@@ -28,14 +28,16 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest, macos-12]
-        python-version: ["3.10", "3.11"]
+        python-version: ["3.10", "3.11", "3.12"]
         rdkit: [true, false]
         openeye: [true, false]
         exclude:
           - rdkit: false
             openeye: false
           - openeye: true
             python-version: "3.11"
+          - openeye: true
+            python-version: "3.12"
 
     env:
       OE_LICENSE: ${{ github.workspace }}/oe_license.txt
@@ -78,17 +80,10 @@ jobs:
           create-args: >-
             python=${{ matrix.python-version }}
 
-      - name: Additional info about the build
-        run: |
-          uname -a
-          df -h
-          ulimit -a
-
       - name: Make oe_license.txt file from GH org secret "OE_LICENSE"
         env:
           OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
-        run: |
-          echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
+        run: echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
 
       - name: Install package
         run: |
@@ -101,8 +96,7 @@ jobs:
           python -m pip install .
 
       - name: Install test plugins
-        run: |
-          python -m pip install utilities/test_plugins
+        run: python -m pip install utilities/test_plugins
 
       - name: Remove undesired toolkits
         run: |
@@ -157,13 +151,11 @@ jobs:
 
       - name: Run code snippets in docs
         if: ${{ matrix.rdkit == true && matrix.openeye == true }}
-        run: |
-          pytest -v --no-cov --doctest-glob="docs/*.rst" --doctest-glob="docs/*.md" docs/
+        run: pytest -v --no-cov --doctest-glob="docs/*.rst" --doctest-glob="docs/*.md" docs/
 
       - name: Run notebooks in docs
         if: ${{ matrix.rdkit == true && matrix.openeye == true }}
-        run: |
-          pytest -v --no-cov --durations=5 --nbval --ignore docs/_build/ docs/
+        run: pytest -v --no-cov --nbval --ignore docs/_build/ docs/
 
       - name: Run examples in docstrings
         if: ${{ matrix.rdkit == true && matrix.openeye == true }}

diff --git a/devtools/conda-envs/openeye-examples.yaml b/devtools/conda-envs/openeye-examples.yaml
@@ -19,8 +19,8 @@ dependencies:
   - openff-amber-ff-ports >=0.0.3
   - openff-units =0.2.0
   - openff-utilities >=0.1.5
-  - openff-interchange-base >=0.3.17
-  - openff-nagl-base >=0.3.7,<0.4
+  - openff-interchange-base >=0.3.19
+  - openff-nagl-base ~=0.3.7
   - openff-nagl-models ==0.1.0
   - typing_extensions
   - nglview

diff --git a/devtools/conda-envs/openeye.yaml b/devtools/conda-envs/openeye.yaml
@@ -19,8 +19,8 @@ dependencies:
   - openff-units =0.2.0
   - openff-amber-ff-ports
   - openff-utilities >=0.1.5
-  - openff-interchange-base >=0.3.17
-  - openff-nagl-base >=0.3.7,<0.4
+  - openff-interchange-base >=0.3.19
+  - openff-nagl-base ~=0.3.7
   - openff-nagl-models ==0.1.0
   - typing_extensions
     # Toolkit-specific

diff --git a/devtools/conda-envs/rdkit-examples.yaml b/devtools/conda-envs/rdkit-examples.yaml
@@ -18,8 +18,8 @@ dependencies:
   - openff-amber-ff-ports >=0.0.3
   - openff-units =0.2.0
   - openff-utilities >=0.1.5
-  - openff-interchange-base >=0.3.17
-  - openff-nagl-base >=0.3.7,<0.4
+  - openff-interchange-base >=0.3.19
+  - openff-nagl-base ~=0.3.7
   - openff-nagl-models ==0.1.0
   - typing_extensions
   - nglview

diff --git a/devtools/conda-envs/rdkit.yaml b/devtools/conda-envs/rdkit.yaml
@@ -18,8 +18,8 @@ dependencies:
   - openff-units =0.2.0
   - openff-amber-ff-ports
   - openff-utilities >=0.1.5
-  - openff-interchange-base >=0.3.17
-  - openff-nagl-base >=0.3.7,<0.4
+  - openff-interchange-base >=0.3.19
+  - openff-nagl-base ~=0.3.7
   - openff-nagl-models ==0.1.0
   - typing_extensions
     # Toolkit-specific

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -19,8 +19,8 @@ dependencies:
   - openff-units =0.2.0
   - openff-amber-ff-ports
   - openff-utilities >=0.1.5
-  - openff-interchange-base >=0.3.17
-  - openff-nagl-base >=0.3.7,<0.4
+  - openff-interchange-base >=0.3.19
+  - openff-nagl-base ~=0.3.7
   - openff-nagl-models ==0.1.0
     # Toolkit-specific
   - ambertools >=22

diff --git a/openff/toolkit/_tests/test_nagl.py b/openff/toolkit/_tests/test_nagl.py
@@ -3,7 +3,6 @@
 
 import numpy
 import pytest
-from openff.nagl_models import list_available_nagl_models
 from openff.utilities import has_package, skip_if_missing
 
 from openff.toolkit import Molecule, unit
@@ -24,6 +23,13 @@
 
 _DEFAULT_MODEL = "openff-gnn-am1bcc-0.1.0-rc.1.pt"
 
+try:
+    from openff.nagl_models import list_available_nagl_models
+except ModuleNotFoundError:
+
+    def list_available_nagl_models():
+        return list()
+
 
 @skip_if_missing("openff.nagl")
 class TestNAGLToolkitWrapper: