Charmm parameters writer #2176
Workflow file for this run
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| jobs: | |
| test: | |
| if: github.event.pull_request.draft == false | |
| name: GMSO Tests (python) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.9", "3.10", "3.11", "3.12"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| name: Checkout Branch / Pull Request | |
| - name: Install Mamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment-dev.yml | |
| create-args: >- | |
| python=${{ 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=gmso --cov-report=xml --cov-append --cov-config=setup.cfg --color yes --pyargs gmso | |
| - name: Upload Coverage Report | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| name: GMSO-Coverage | |
| verbose: true | |
| arch-test: | |
| if: github.event.pull_request.draft == false | |
| name: GMSO Tests (arch) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macOS-latest, macOS-13, ubuntu-latest] | |
| python-version: ["3.12"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| name: Checkout Branch / Pull Request | |
| - name: Install Mamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment-dev.yml | |
| create-args: >- | |
| python=${{ 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 --color yes --pyargs gmso | |
| bleeding-edge-test: | |
| if: github.event.pull_request.draft == false | |
| name: Bleeding Edge mosdef Tests for GMSO | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| name: Checkout Branch / Pull Request | |
| - name: Install Mamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment-dev.yml | |
| create-args: python=3.12 | |
| - name: Clone mBuild and Foyer and forcefield-utilities | |
| run: | | |
| git clone https://github.com/mosdef-hub/mbuild.git | |
| git clone https://github.com/mosdef-hub/foyer.git | |
| git clone https://github.com/mosdef-hub/forcefield-utilities.git | |
| - name: Update Environment with mbuild/foyer/ffutils Dependencies | |
| run: | | |
| micromamba update --name gmso-dev --file mbuild/environment.yml | |
| micromamba update --name gmso-dev --file foyer/environment.yml | |
| micromamba update --name gmso-dev --file forcefield-utilities/environment-dev.yml | |
| - name: Install Packages from Source | |
| run: | | |
| pip install -e mbuild | |
| pip install -e foyer | |
| pip install -e forcefield-utilities | |
| pip install -e . | |
| - name: Run Bleeding Edge Tests | |
| run: | | |
| python -m pytest -v --color yes --pyargs gmso | |
| 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: ${{ secrets.DOCKERHUB_PASSWORD }} | |
| - name: Get Tagged Version | |
| run: | | |
| echo "DOCKER_TAGS=mosdef/gmso:${GITHUB_REF_NAME}, mosdef/gmso:stable" >> $GITHUB_ENV | |
| if: github.ref_type == 'tag' | |
| - name: Get Push Version | |
| run: | | |
| echo "DOCKER_TAGS=mosdef/gmso:${GITHUB_REF_NAME}, mosdef/gmso: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 }} |