diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index d5a83548b..6c0040748 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -31,13 +31,6 @@ jobs: python-version: ["3.10", "3.11", "3.12"] rdkit: [true, false] openeye: [true, false] - exclude: - - rdkit: false - openeye: false - - openeye: true - python-version: "3.11" - - openeye: true - python-version: "3.12" env: OE_LICENSE: ${{ github.workspace }}/oe_license.txt @@ -73,6 +66,13 @@ jobs: echo "PACKAGES_TO_REMOVE=openeye-toolkits" >> $GITHUB_ENV fi + if [[ ${{ matrix.openeye }} == false && ${{ matrix.rdkit }} == false ]]; then + echo "ENVFILE=no_toolkits" >> $GITHUB_ENV + echo "JOBNAME=No wrapped toolkits" >> $GITHUB_ENV + echo "TOOLKIT_CHECKS=" >> $GITHUB_ENV + echo "PACKAGES_TO_REMOVE=openeye-toolkits ambertools rdkit" >> $GITHUB_ENV + fi + - name: Install environment with ${{ env.JOBNAME }} uses: mamba-org/setup-micromamba@v1 with: diff --git a/.github/workflows/examples.yml b/.github/workflows/examples.yml index 108f3dc93..318517623 100644 --- a/.github/workflows/examples.yml +++ b/.github/workflows/examples.yml @@ -25,14 +25,12 @@ jobs: fail-fast: false matrix: os: [ubuntu-latest, macos-12] - python-version: ["3.10"] + python-version: ["3.10", "3.11", "3.12"] rdkit: [true, false] openeye: [true, false] exclude: - rdkit: false openeye: false - - rdkit: true - openeye: true env: OE_LICENSE: ${{ github.workspace }}/oe_license.txt diff --git a/devtools/conda-envs/no_toolkits.yaml b/devtools/conda-envs/no_toolkits.yaml new file mode 100644 index 000000000..f668e5a35 --- /dev/null +++ b/devtools/conda-envs/no_toolkits.yaml @@ -0,0 +1,53 @@ +name: openff-toolkit-test +channels: + - conda-forge +dependencies: + # Base depends + - python + - pip + - packaging + - numpy + - networkx + - cachetools + - cached-property + - xmltodict + - python-constraint + - openmm >=7.6 + - openff-forcefields >=2023.05.1 + - smirnoff99Frosst + - openff-units =0.2.0 + - openff-amber-ff-ports + - openff-utilities >=0.1.5 + - openff-interchange-base >=0.3.19 + - openff-nagl-base ~=0.4.0 + - openff-nagl-models ==0.3.0 + # Toolkit-specific + # Test-only/optional/dev/typing + - pytest + - pytest-cov + - pytest-xdist + - pytest-rerunfailures + - pytest-timeout + - pyyaml + - toml + - bson + - msgpack-python + - qcelemental + - qcportal >=0.50 + - qcengine + - nglview + - mdtraj + - nbval + # No idea why this is necessary, see https://github.com/openforcefield/openff-toolkit/pull/1821 + - nomkl + - mypy + - typing_extensions + - pydantic =1 + - pip: + - types-setuptools + - types-toml + - types-PyYAML + - types-networkx + - types-xmltodict + - types-cachetools + - mongo-types