Merge remote-tracking branch 'upstream/main' into shift-annotations

openforcefield · Mar 8, 2024 · 1d7a875 · 1d7a875
2 parents 84ee68c + 118918c
commit 1d7a875
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Showing 5 changed files with 12 additions and 18 deletions.
diff --git a/.github/workflows/beta_rc.yaml b/.github/workflows/beta_rc.yaml
@@ -20,7 +20,7 @@ jobs:
           - ubuntu-latest
           - macos-latest
         python-version:
-          - 3.9
+          - 3.10
 
     env:
       OE_LICENSE: ${{ github.workspace }}/oe_license.txt
@@ -39,12 +39,6 @@ jobs:
           create-args: >-
             python=${{ 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 }}
@@ -57,17 +51,13 @@ 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: Environment Information
-        run: |
-          conda info
-          conda list
+        run: micromamba info && micromamba list
 
       - name: Check links
-        run: |
-          pytest -r fE --tb=short openff/toolkit/_tests/test_links.py
+        run: pytest -r fE --tb=short openff/toolkit/_tests/test_links.py
 
       - name: Run mypy
         run: mypy -p "openff.toolkit"

diff --git a/devtools/conda-envs/beta_rc_env.yaml b/devtools/conda-envs/beta_rc_env.yaml
@@ -25,7 +25,8 @@ dependencies:
   - openff-nagl-models ==0.1.0
     # Toolkit-specific
   - ambertools >=22
-  - rdkit
+    # https://github.com/rdkit/rdkit/issues/7221
+  - rdkit >=2023.09.6
   - openeye-toolkits
     # Test-only/optional/dev
   - pytest

diff --git a/devtools/conda-envs/rdkit-examples.yaml b/devtools/conda-envs/rdkit-examples.yaml
@@ -27,7 +27,8 @@ dependencies:
   # AmberTools 23 brings in ParmEd 4, which doesn't yet work with examples
   # https://github.com/openforcefield/openff-toolkit/issues/1532
   - ambertools =22.4
-  - rdkit
+    # https://github.com/rdkit/rdkit/issues/7221
+  - rdkit <2023.09.6
     # Test-only/optional/dev/typing/examples
   - pytest
   - pytest-xdist

diff --git a/devtools/conda-envs/rdkit.yaml b/devtools/conda-envs/rdkit.yaml
@@ -24,7 +24,8 @@ dependencies:
   - typing_extensions
     # Toolkit-specific
   - ambertools >=22
-  - rdkit
+    # https://github.com/rdkit/rdkit/issues/7221
+  - rdkit <2023.09.6
     # Test-only/optional/dev/typing
   - pytest
   - pytest-cov

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -24,7 +24,8 @@ dependencies:
   - openff-nagl-models ==0.1.0
     # Toolkit-specific
   - ambertools >=22
-  - rdkit
+    # https://github.com/rdkit/rdkit/issues/7221
+  - rdkit <2023.09.6
   - openeye-toolkits
     # Test-only/optional/dev/typing
   - pytest