adcc again

.github/workflows/CI.yml

@@ -100,11 +100,12 @@ jobs:
       run: |
         qcore --accept-license
 
-    - name: Special Config - QCElemental Dep
-      if: (matrix.cfg.label == 'ADCC')
-      run: |
-        conda remove qcelemental --force
-        python -m pip install qcelemental>=0.26.0 --no-deps
+    # note: psi4 on c-f pins to a single qcel and qcng, so this may be handy for solve-and-replace
+    #- name: Special Config - QCElemental Dep
+    #  if: (matrix.cfg.label == 'ADCC')
+    #  run: |
+    #    conda remove qcelemental --force
+    #    python -m pip install qcelemental>=0.26.0 --no-deps
 
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
@@ -115,7 +116,7 @@ jobs:
 
       # QCEngine CI and Psi4 are circularly dependent, so a hack is in order
     - name: Special Config - Faux Pydantic Upgrade
-      if: "(matrix.cfg.label == 'Psi4-nightly') || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')"
+      if: "(matrix.cfg.label == 'Psi4-nightly') || (matrix.cfg.label == 'optimization-dispersion')"
       run: |
         sed -i s/from\ pydantic\ /from\ pydantic.v1\ /g ${CONDA_PREFIX}/lib/python${{ matrix.cfg.python-version }}/site-packages/psi4/driver/*py
 

devtools/conda-envs/adcc.yaml

@@ -13,7 +13,7 @@ dependencies:
   - py-cpuinfo
   - psutil
   - qcelemental >=0.24.0
-  - pydantic>=2
+  - pydantic=1
   - msgpack-python
 
     # Testing

qcengine/tests/test_harness_canonical.py

@@ -84,7 +84,7 @@ def test_compute_gradient(program, model, keywords):
         with pytest.raises(qcng.exceptions.InputError) as e:
             qcng.compute(inp, program, raise_error=True)
 
-        assert "Driver gradient not implemented" in str(e.value)
+        assert "gradient not implemented" in str(e.value)
 
     else:
         ret = qcng.compute(inp, program, raise_error=True)