Merge pull request #63 from openforcefield/add-psi4

Add Psi4
openforcefield · Feb 14, 2025 · 56f12b7 · 56f12b7
2 parents 921979d + 1fd3cef
commit 56f12b7
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Showing 2 changed files with 3 additions and 4 deletions.
diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml
@@ -106,11 +106,11 @@ jobs:
       run: |
         # rm openff-interchange/ openff-toolkit/ openff-units/ openff-utilities/
         # micromamba install openff-qcsubmit -c conda-forge -y
-        pytest $PYTEST_ARGS . \
+        pytest $PYTEST_ARGS \
           openff-qcsubmit/ \
           --ignore=openff-qcsubmit/openff/qcsubmit/_tests/test_submissions.py
 
     - name: Run NAGL tests via pyargs
       if: matrix.os == 'FOOBAR'
       run: |
-        python -m pytest -nauto --pyargs "openff.nagl"
+        python -m pytest -nauto openff-qcsubmit/  # openff-nagl/
diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml
@@ -31,6 +31,7 @@ dependencies:
   - openff-qcsubmit
   - qcarchivetesting
   - h5py
+  - psi4 =1.9
 
   - openff-nagl
 
@@ -39,5 +40,3 @@ dependencies:
   - lammps >=2023.08.02
   - openmpi =4
 
-  # shims
-  - pint <0.24