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Add Python 3.13 to test matrix #221

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Add Python 3.13 to test matrix #221

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77782f1
add py313
lilyminium Sep 30, 2025
029e0a0
add even more
lilyminium Sep 30, 2025
70400da
exclude openeye on py3.13
lilyminium Sep 30, 2025
068e17f
update dgl
lilyminium Sep 30, 2025
cfe588d
psi4 not py313 compatible yet
lilyminium Sep 30, 2025
4b10fd4
check dgl 2.3
lilyminium Sep 30, 2025
f18657e
update to dgl 2.4
lilyminium Sep 30, 2025
e618633
revert back to 2.3
lilyminium Sep 30, 2025
6d617b2
no ambertools on macOS-13 on python 3.13
lilyminium Sep 30, 2025
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5 changes: 4 additions & 1 deletion .github/workflows/base-ci.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -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
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10 changes: 9 additions & 1 deletion .github/workflows/gh-ci.yaml
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Expand Up @@ -31,14 +31,22 @@ 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]
include-dgl: [false, true]
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:
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2 changes: 1 addition & 1 deletion devtools/conda-envs/test_env_dgl_true.yaml
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Expand Up @@ -23,7 +23,7 @@ dependencies:
- pyarrow

# gcn
- dgl =2.1
- dgl =2.3
- pytorch >=2.0
- pytorch-lightning

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