Add export to RDKIT to allow for chemdraw style visualization. #1057
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: mBuild Tests | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macOS-latest, ubuntu-latest, windows-latest] | |
| python-version: ["3.9", "3.10", "3.11"] | |
| exclude: | |
| - os: windows-latest | |
| python-version: 3.8 | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| name: Checkout Branch / Pull Request | |
| - name: Install Mamba (Linux) | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment-dev.yml | |
| python-version: ${{ matrix.python-version }} | |
| if: runner.os != 'Windows' | |
| - name: Install Mamba (Windows) | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment-dev-win.yml | |
| python-version: ${{ matrix.python-version }} | |
| if: runner.os == 'Windows' | |
| - name: Install Package | |
| run: python -m pip install -e . | |
| - name: Test (OS -> ${{ matrix.os }} / Python -> ${{ matrix.python-version }}) | |
| run: python -m pytest -v --cov=mbuild --cov-report=xml --cov-append --cov-config=setup.cfg --color yes --pyargs mbuild | |
| - name: Tests for HOOMD-blue (V3) | |
| run: | | |
| micromamba install -c conda-forge "hoomd>3" | |
| python -m pytest -v --cov=mbuild --cov-report=xml --cov-append --cov-config=setup.cfg --color yes mbuild/tests/test_hoomd.py | |
| if: runner.os == 'Linux' | |
| - name: Upload Coverage Report | |
| uses: codecov/codecov-action@v2 | |
| with: | |
| name: mBuild-Coverage | |
| verbose: true | |
| files: ./coverage.xml | |
| bleeding-edge-test: | |
| if: github.event.pull_request.draft == false | |
| name: Bleeding Edge mosdef Tests for mBuild | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| name: Checkout Branch / Pull Request | |
| - name: Install Mamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment-dev.yml | |
| python-version: "3.10" | |
| - name: Clone Foyer and GMSO | |
| run: | | |
| git clone https://github.com/mosdef-hub/foyer.git | |
| git clone https://github.com/mosdef-hub/gmso.git | |
| - name: Update Environment with foyer/gmso Dependencies | |
| run: | | |
| micromamba update --name mbuild-dev --file foyer/environment.yml | |
| micromamba update --name mbuild-dev --file gmso/environment.yml | |
| - name: Install Packages from Source | |
| run: | | |
| pip install -e foyer | |
| pip install -e gmso | |
| pip install -e . | |
| - name: Run Bleeding Edge Tests | |
| run: | | |
| python -m pytest -v --color yes --pyargs mbuild | |
| 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@v1 | |
| - name: Login to DockerHub | |
| uses: docker/login-action@v1 | |
| with: | |
| username: ${{ secrets.DOCKERHUB_USERNAME }} | |
| password: ${{ secrets.DOCKERHUB_PASSWORD }} | |
| - name: Get Tagged Version | |
| run: | | |
| echo "DOCKER_TAGS=mosdef/mbuild:${GITHUB_REF_NAME}, mosdef/mbuild:stable" >> $GITHUB_ENV | |
| if: github.ref_type == 'tag' | |
| - name: Get Push Version | |
| run: | | |
| echo "DOCKER_TAGS=mosdef/mbuild:${GITHUB_REF_NAME}, mosdef/mbuild: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@v2 | |
| with: | |
| push: true | |
| tags: ${{ env.DOCKER_TAGS }} |