From a40cbad2ea0a8f52dc9d04c0c7071f39e7bd6eb4 Mon Sep 17 00:00:00 2001
From: "Matthew W. Thompson" <mattwthompson@protonmail.com>
Date: Wed, 4 Sep 2024 14:30:14 -0500
Subject: [PATCH 1/3] Run examples on Python 3.12

---
 .github/workflows/examples.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/examples.yml b/.github/workflows/examples.yml
index 108f3dc93..6c9942b8b 100644
--- a/.github/workflows/examples.yml
+++ b/.github/workflows/examples.yml
@@ -25,7 +25,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest, macos-12]
-        python-version: ["3.10"]
+        python-version: ["3.12"]
         rdkit: [true, false]
         openeye: [true, false]
         exclude:

From f9fe4c6a00cb62cd1f740f3fda803c2cb5d0364a Mon Sep 17 00:00:00 2001
From: "Matthew W. Thompson" <mattwthompson@protonmail.com>
Date: Wed, 4 Sep 2024 14:31:13 -0500
Subject: [PATCH 2/3] Expand test matrix

Go for it
---
 .github/workflows/CI.yml       | 7 -------
 .github/workflows/examples.yml | 4 +---
 2 files changed, 1 insertion(+), 10 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index d5a83548b..6fa2bbf1b 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -31,13 +31,6 @@ jobs:
         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
diff --git a/.github/workflows/examples.yml b/.github/workflows/examples.yml
index 6c9942b8b..318517623 100644
--- a/.github/workflows/examples.yml
+++ b/.github/workflows/examples.yml
@@ -25,14 +25,12 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest, macos-12]
-        python-version: ["3.12"]
+        python-version: ["3.10", "3.11", "3.12"]
         rdkit: [true, false]
         openeye: [true, false]
         exclude:
           - rdkit: false
             openeye: false
-          - rdkit: true
-            openeye: true
 
     env:
       OE_LICENSE: ${{ github.workspace }}/oe_license.txt

From 6b48cfb68858ac3a2a6bafd4a06b7e5f6abbb0a9 Mon Sep 17 00:00:00 2001
From: "Matthew W. Thompson" <mattwthompson@protonmail.com>
Date: Wed, 4 Sep 2024 14:51:36 -0500
Subject: [PATCH 3/3] Add 'no toolkits' tests

Oops
---
 .github/workflows/CI.yml             |  7 ++++
 devtools/conda-envs/no_toolkits.yaml | 53 ++++++++++++++++++++++++++++
 2 files changed, 60 insertions(+)
 create mode 100644 devtools/conda-envs/no_toolkits.yaml

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 6fa2bbf1b..6c0040748 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -66,6 +66,13 @@ jobs:
               echo "PACKAGES_TO_REMOVE=openeye-toolkits" >> $GITHUB_ENV
           fi
 
+          if [[ ${{ matrix.openeye }} == false && ${{ matrix.rdkit }} == false ]]; then
+              echo "ENVFILE=no_toolkits" >> $GITHUB_ENV
+              echo "JOBNAME=No wrapped toolkits" >> $GITHUB_ENV
+              echo "TOOLKIT_CHECKS=" >> $GITHUB_ENV
+              echo "PACKAGES_TO_REMOVE=openeye-toolkits ambertools rdkit" >> $GITHUB_ENV
+          fi
+
       - name: Install environment with ${{ env.JOBNAME }}
         uses: mamba-org/setup-micromamba@v1
         with:
diff --git a/devtools/conda-envs/no_toolkits.yaml b/devtools/conda-envs/no_toolkits.yaml
new file mode 100644
index 000000000..f668e5a35
--- /dev/null
+++ b/devtools/conda-envs/no_toolkits.yaml
@@ -0,0 +1,53 @@
+name: openff-toolkit-test
+channels:
+  - conda-forge
+dependencies:
+    # Base depends
+  - python
+  - pip
+  - packaging
+  - numpy
+  - networkx
+  - cachetools
+  - cached-property
+  - xmltodict
+  - python-constraint
+  - openmm >=7.6
+  - openff-forcefields >=2023.05.1
+  - smirnoff99Frosst
+  - openff-units =0.2.0
+  - openff-amber-ff-ports
+  - openff-utilities >=0.1.5
+  - openff-interchange-base >=0.3.19
+  - openff-nagl-base ~=0.4.0
+  - openff-nagl-models ==0.3.0
+    # Toolkit-specific
+    # Test-only/optional/dev/typing
+  - pytest
+  - pytest-cov
+  - pytest-xdist
+  - pytest-rerunfailures
+  - pytest-timeout
+  - pyyaml
+  - toml
+  - bson
+  - msgpack-python
+  - qcelemental
+  - qcportal >=0.50
+  - qcengine
+  - nglview
+  - mdtraj
+  - nbval
+  # No idea why this is necessary, see https://github.com/openforcefield/openff-toolkit/pull/1821
+  - nomkl
+  - mypy
+  - typing_extensions
+  - pydantic =1
+  - pip:
+    - types-setuptools
+    - types-toml
+    - types-PyYAML
+    - types-networkx
+    - types-xmltodict
+    - types-cachetools
+    - mongo-types