diff --git a/.github/workflows/base-ci.yaml b/.github/workflows/base-ci.yaml index 4e1425e..522d818 100644 --- a/.github/workflows/base-ci.yaml +++ b/.github/workflows/base-ci.yaml @@ -31,8 +31,11 @@ jobs: fail-fast: false matrix: os: [macOS-13, macOS-latest, ubuntu-latest] - python-version: ["3.11", "3.12"] + python-version: ["3.11", "3.12", "3.13"] include-openeye: [false, true] + exclude: + - include-openeye: true + python-version: "3.13" # OpenEye not supported on Python 3.13 yet steps: - uses: actions/checkout@v5 diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index e9621cf..3d33146 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -31,7 +31,7 @@ jobs: fail-fast: false matrix: os: [macOS-13, macOS-latest, ubuntu-latest] - python-version: ["3.11", "3.12"] + python-version: ["3.11", "3.12", "3.13"] pydantic-version: ["1", "2"] include-rdkit: [false, true] include-openeye: [false, true] @@ -39,6 +39,14 @@ jobs: exclude: - include-rdkit: false include-openeye: false + - include-openeye: true + python-version: "3.13" # OpenEye not supported on Python 3.13 yet + - include-dgl: true + python-version: "3.13" # DGL not supported on Python 3.13 yet + - include-dgl: false + include-openeye: false + os: macOS-13 # AmberTools not on macOS-13 for Python 3.13 + python-version: "3.13" steps: diff --git a/devtools/conda-envs/test_env_dgl_true.yaml b/devtools/conda-envs/test_env_dgl_true.yaml index 3b9fe8c..eb6471a 100644 --- a/devtools/conda-envs/test_env_dgl_true.yaml +++ b/devtools/conda-envs/test_env_dgl_true.yaml @@ -23,7 +23,7 @@ dependencies: - pyarrow # gcn - - dgl =2.1 + - dgl =2.3 - pytorch >=2.0 - pytorch-lightning