Update full-stack tests (#128)

* Help out solver?

* Remove shim

* Pin to old SetupTools

Author: mattwthompson

.github/workflows/full-stack.yaml

@@ -40,8 +40,6 @@ jobs:
       with:
         repository: openforcefield/openff-interchange
         path: openff-interchange
-        fetch-depth: 0
-        fetch-tags: true
 
     - name: Checkout QCSubmit
       uses: actions/checkout@v6
@@ -62,7 +60,6 @@ jobs:
       with:
         repository: openforcefield/openff-units
         path: openff-units
-        fetch-depth: 0
 
     - name: Checkout OpenFF Utilities
       uses: actions/checkout@v6
@@ -94,12 +91,6 @@ jobs:
           openff-utilities/
         pip list
 
-      # See https://github.com/openforcefield/openff-units/issues/111
-      # for more or better solution - possibly not needed when links are checked
-      # before a parallel pytest run
-    - name: Shim for `pytest-xdist` + Pint cross-interaction
-      run: python -c "from openff.toolkit import *"
-
     - name: Run 'everything all at once' tests
       run: |
         python -m pytest $PYTEST_ARGS . \

devtools/conda-envs/full-stack.yaml

@@ -4,13 +4,14 @@ channels:
   - conda-forge
 dependencies:
   - python
+  - setuptools =81
   - pip
-  - numpy <2.3
-  - pydantic !=2.12
-  - pint
-  - openff-toolkit
+  - numpy >=2.4
+  - pydantic >=2,<3,!=2.12
+  - pint >=0.25
+  - openff-toolkit >=0.18
   - openff-fragmenter
-  - openff-interchange
+  - openff-interchange >=0.5
   - pymbar
   - pytest
   - pytest-randomly
@@ -21,7 +22,7 @@ dependencies:
   - toml
   - bson
   - msgpack-python
-  - openeye-toolkits
+  - openeye-toolkits >=2025
   - rdkit !=2024.03.6,!=2024.09.1
   - intermol