diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index acb0583b7..116384561 100644 --- a/.github/workflows/CI.yml +++ b/.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 diff --git a/devtools/conda-envs/adcc.yaml b/devtools/conda-envs/adcc.yaml index ec1f2b27c..cb10306fa 100644 --- a/devtools/conda-envs/adcc.yaml +++ b/devtools/conda-envs/adcc.yaml @@ -13,7 +13,7 @@ dependencies: - py-cpuinfo - psutil - qcelemental >=0.24.0 - - pydantic>=2 + - pydantic=1 - msgpack-python # Testing diff --git a/qcengine/tests/test_harness_canonical.py b/qcengine/tests/test_harness_canonical.py index a3a22a73d..ca4c19db8 100644 --- a/qcengine/tests/test_harness_canonical.py +++ b/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)