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28 changes: 26 additions & 2 deletions .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,10 @@ on:
pull_request:
workflow_dispatch:

concurrency:
group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
cancel-in-progress: true

env:
RDKIT_FIXTURE_PIP_VERSION: "2026.3.1"

Expand All @@ -29,6 +33,10 @@ jobs:
- uses: actions/setup-python@v6
with:
python-version: "3.12"
cache: "pip"
cache-dependency-path: |
pyproject.toml
.github/workflows/ci.yml
- uses: dtolnay/rust-toolchain@stable
- name: Create test environment
run: python -m venv .venv
Expand All @@ -40,8 +48,8 @@ jobs:
run: unset CONDA_PREFIX && . .venv/bin/activate && python -m pip install "z3-solver==4.16.0.0"
- name: Install package into test environment
run: unset CONDA_PREFIX && . .venv/bin/activate && maturin develop --release
- name: Run Python test suite from source tree
run: unset CONDA_PREFIX && . .venv/bin/activate && python -m unittest discover -s tests -t . -q
- name: Run South Star source-tree semantics suite
run: unset CONDA_PREFIX && . .venv/bin/activate && python -m unittest tests.run_south_star_semantics -q

rdkit-parity:
runs-on: ubuntu-latest
Expand All @@ -50,6 +58,10 @@ jobs:
- uses: actions/setup-python@v6
with:
python-version: "3.12"
cache: "pip"
cache-dependency-path: |
pyproject.toml
.github/workflows/ci.yml
- uses: dtolnay/rust-toolchain@stable
- name: Create test environment
run: python -m venv .venv
Expand All @@ -69,6 +81,10 @@ jobs:
- uses: actions/setup-python@v6
with:
python-version: "3.12"
cache: "pip"
cache-dependency-path: |
pyproject.toml
.github/workflows/ci.yml
- uses: dtolnay/rust-toolchain@stable
- name: Create test environment
run: python -m venv .venv
Expand All @@ -92,6 +108,10 @@ jobs:
- uses: actions/setup-python@v6
with:
python-version: ${{ matrix.python-version }}
cache: "pip"
cache-dependency-path: |
pyproject.toml
.github/workflows/ci.yml
- uses: dtolnay/rust-toolchain@stable
- name: Install build tools
run: python -m pip install --upgrade pip maturin twine
Expand All @@ -113,6 +133,10 @@ jobs:
- uses: actions/setup-python@v6
with:
python-version: "3.12"
cache: "pip"
cache-dependency-path: |
pyproject.toml
.github/workflows/ci.yml
- uses: dtolnay/rust-toolchain@stable
- name: Install build tools
run: python -m pip install --upgrade pip maturin twine
Expand Down