diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index 9cefc8f..543a71b 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -38,6 +38,7 @@ jobs: uses: actions/checkout@v7 with: repository: openforcefield/openff-interchange + ref: "fix-pydantic" path: openff-interchange - name: Checkout QCSubmit @@ -58,6 +59,7 @@ jobs: uses: actions/checkout@v7 with: repository: openforcefield/openff-units + ref: "define-pydantic-schema" path: openff-units - name: Checkout OpenFF Utilities @@ -71,7 +73,7 @@ jobs: uses: mamba-org/setup-micromamba@v3 with: environment-file: devtools/conda-envs/full-stack.yaml - create-args: python=${{ matrix.python-version }} + create-args: python=${{ matrix.python-version }} openfe=1.11.1 - name: Make oe_license.txt file from GH org secret "OE_LICENSE" env: @@ -104,6 +106,12 @@ jobs: openff-qcsubmit/ \ --ignore=openff-qcsubmit/openff/qcsubmit/_tests/test_submissions.py + - name: Run openfe eco tests + run: | + pytest -v --pyargs openfe + pytest -v --pyargs openfecli + pytest -v --pyargs gufe + - name: Run NAGL tests via pyargs if: matrix.os == 'FOOBAR' run: | diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index a4d8b87..3294e80 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -1,13 +1,13 @@ name: full-stack-tests channels: - - openeye + - conda-forge/label/openff-interchange-dev - conda-forge dependencies: - python - setuptools =81 - pip - numpy >=2.4 - - pydantic =2.11.10 + - pydantic >=2.12 - pint >=0.25 - openff-toolkit >=0.18 - ambertools =24.8 # just to help solver @@ -24,7 +24,7 @@ dependencies: - toml - bson - msgpack-python - - openeye-toolkits >=2025 + - openeye::openeye-toolkits >=2025 - rdkit >=2025.09.5 - intermol @@ -50,3 +50,7 @@ dependencies: - openmpi =4 - icu=75 # just to help solver + + - pip: + - git+https://github.com/openforcefield/openff-units.git@define-pydantic-schema + - git+https://github.com/openforcefield/openff-interchange.git@fix-pydantic