Add bond_orders to SMARTS Parser #1682
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| jobs: | |
| test: | |
| if: github.event.pull_request.draft == false | |
| name: Foyer Tests (python) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.10", "3.11", "3.12"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| name: Checkout Branch / Pull Request | |
| - name: Install Mamba (Linux) | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: environment-dev.yml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install Package | |
| run: python -m pip install -e . | |
| - name: Test (OS -> ${{ matrix.os }} / Python -> ${{ matrix.python-version }}) | |
| run: python -m pytest -v --cov=foyer --cov-report=xml --cov-append --cov-config=setup.cfg --color yes --pyargs foyer | |
| - name: Upload Coverage Report | |
| uses: codecov/codecov-action@v5 | |
| with: | |
| name: Foyer-Coverage | |
| verbose: true | |
| files: ./coverage.xml | |
| arch-test: | |
| if: github.event.pull_request.draft == false | |
| name: Foyer Tests (arch) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macOS-latest, macOS-13, ubuntu-latest] | |
| python-version: ["3.13"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| name: Checkout Branch / Pull Request | |
| - name: Install Mamba (Linux) | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: environment-dev.yml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install Package | |
| run: python -m pip install -e . | |
| - name: Test (OS -> ${{ matrix.os }} / Python -> ${{ matrix.python-version }}) | |
| run: python -m pytest -v --cov=foyer --cov-report=xml --cov-append --cov-config=setup.cfg --color yes --pyargs foyer | |
| wsl-test: | |
| if: github.event.pull_request.draft == false | |
| name: Foyer Tests (WSL) | |
| runs-on: windows-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| name: Checkout Branch / Pull Request | |
| - uses: Vampire/setup-wsl@v5 | |
| with: | |
| distribution: Ubuntu-24.04 | |
| wsl-shell-user: runner | |
| name: Set up WSL | |
| - name: Install foyer and run pytest | |
| shell: wsl-bash {0} | |
| run: | | |
| wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-Linux-x86_64.sh -O $HOME/Miniforge3.sh | |
| bash $HOME/Miniforge3.sh -b -p $HOME/miniforge | |
| echo 'export PATH=$HOME/miniforge/bin:$PATH' >> ~/.bashrc | |
| export PATH=$HOME/miniforge/bin:$PATH | |
| source ~/.bashrc | |
| source $HOME/miniforge/etc/profile.d/conda.sh | |
| mamba update -n base --all -y | |
| mamba env create -f environment-dev.yml python=3.12 -y | |
| conda activate foyer-dev | |
| pip install -e . --no-build-isolation | |
| python -m pytest -v --color yes --pyargs foyer | |
| docker: | |
| runs-on: ubuntu-latest | |
| needs: test | |
| name: Build Docker Image | |
| if: github.event_name != 'pull_request' | |
| steps: | |
| - name: Set up Docker Buildx | |
| uses: docker/setup-buildx-action@v3 | |
| - name: Login to DockerHub | |
| uses: docker/login-action@v3 | |
| with: | |
| username: ${{ secrets.DOCKERHUB_USERNAME }} | |
| password: ${{ secrets.DOCKERHUB_PASSWORD }} | |
| - name: Get Tagged Version | |
| run: | | |
| echo "DOCKER_TAGS=mosdef/foyer:${GITHUB_REF_NAME}, mosdef/foyer:stable" >> $GITHUB_ENV | |
| if: github.ref_type == 'tag' | |
| - name: Get Push Version | |
| run: | | |
| echo "DOCKER_TAGS=mosdef/foyer:${GITHUB_REF_NAME}, mosdef/foyer:latest" >> $GITHUB_ENV | |
| if: github.ref_type == 'branch' | |
| - name: Docker Image Info | |
| run: | | |
| echo Docker Image tags: ${DOCKER_TAGS} | |
| - name: Build and Push | |
| uses: docker/build-push-action@v6 | |
| with: | |
| push: true | |
| tags: ${{ env.DOCKER_TAGS }} |