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] 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