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76 changes: 0 additions & 76 deletions .github/workflows/base-ci.yaml

This file was deleted.

110 changes: 0 additions & 110 deletions .github/workflows/dev-ci.yaml

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35 changes: 16 additions & 19 deletions .github/workflows/examples-ci.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -22,21 +22,20 @@ defaults:

env:
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
PYTORCH_ENABLE_MPS_FALLBACK: 0

jobs:
example_tests:
name: Examples CI (${{ matrix.os }}, py-${{ matrix.python-version }}, rdkit=${{ matrix.include-rdkit }}, openeye=${{ matrix.include-openeye }}, dgl=${{ matrix.include-dgl }}), pydantic=${{ matrix.pydantic-version }}
name: Examples CI (${{ matrix.os }}, py-${{ matrix.python-version }}, rdkit=${{ matrix.include-rdkit }}, openeye=${{ matrix.include-openeye }}, dgl=${{ matrix.include-dgl }})
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
python-version: ["3.11", "3.12"]
pydantic-version: ["2"]
include-rdkit: [true]
include-openeye: [false]
include-dgl: [true]

fail-fast: false
matrix:
os: [macOS-latest, ubuntu-latest]
python-version: ["3.11", "3.12"]
include-rdkit: [true]
include-openeye: [false]
include-dgl: [true]

steps:
- uses: actions/checkout@v6
Expand All @@ -48,12 +47,11 @@ jobs:
ulimit -a

- name: Install environment
uses: mamba-org/setup-micromamba@v1
uses: mamba-org/setup-micromamba@v2
with:
environment-file: devtools/conda-envs/examples_env.yaml
create-args: >-
python=${{ matrix.python-version }}
pydantic=${{ matrix.pydantic-version }}

- name: Install package
run: |
Expand All @@ -65,20 +63,19 @@ jobs:
openeye-license-text: ${{ secrets.OE_LICENSE }}
openeye-license-file: ${{ env.OE_LICENSE }}


- name: Uninstall OpenEye
if: matrix.include-openeye == false
run: conda remove --force openeye-toolkits --yes || echo "openeye not installed"
run: micromamba remove --force openeye-toolkits --yes || echo "openeye not installed"

- name: Uninstall RDKit
if: matrix.include-rdkit == false
run: conda remove --force rdkit --yes || echo "rdkit not installed"
run: micromamba remove --force rdkit --yes || echo "rdkit not installed"

- name: Python information
run: |
which python
conda info
conda list
micromamba info
micromamba list

- name: Check toolkit installations
shell: bash -l -c "python -u {0}"
Expand All @@ -89,4 +86,4 @@ jobs:

- name: Run example notebooks
run: |
python -m pytest -r fE -v -x --tb=short -nauto --nbval-lax --nbval-cell-timeout=50000 --dist loadscope examples
python -m pytest -r fE -v -x --tb=short -nauto --nbval-lax --dist loadscope examples
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