Merge pull request #114 from bc118/add_dih_zero_cite_to_paper #795
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| name: CI | |
| # Controls when the workflow will run | |
| on: | |
| # Triggers the workflow on push or pull request events but only for the main branch | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| # A workflow run is made up of one or more jobs that can run sequentially or in parallel | |
| jobs: | |
| test: | |
| if: github.event.pull_request.draft == false | |
| name: Unit-Test (${{ matrix.os }}, Python ${{ matrix.python-version }}) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: ["ubuntu-latest", "macOs-latest"] | |
| python-version: ["3.10", "3.11"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: create dir | |
| run: sudo mkdir /opt/gomc_build | |
| - name: clone the GOMC repositrory version 2.75a | |
| run: sudo git clone https://github.com/GOMC-WSU/GOMC.git --branch v2.75a /opt/gomc_build/GOMC | |
| - name: install cmake | |
| run: pip install cmake | |
| - name: which python | |
| run: which python | |
| - name: change permission on GOMC make file and run it | |
| run: cd /opt/gomc_build/GOMC/ && sudo chmod u+x metamake.sh && sudo ./metamake.sh NVT | |
| - name: Checkout Branch / Pull Request | |
| uses: actions/checkout@v3 | |
| - name: Install Mamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment.yml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install Package | |
| run: python -m pip install -e . | |
| - name: Add GOMC path as symlink to conda bin | |
| run: sudo ln -s /opt/gomc_build/GOMC/bin/GOMC_CPU_NVT $CONDA_PREFIX/bin | |
| - name: Test (OS -> ${{ matrix.os }} / Python -> ${{ matrix.python-version }}) | |
| run: python -m pytest -v --cov=mosdef_dihedral_fit --cov-report=xml --cov-append --cov-config=setup.cfg --color yes --pyargs mosdef_dihedral_fit | |
| - name: Upload coverage reports to Codecov | |
| uses: codecov/[email protected] | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| slug: GOMC-WSU/MoSDeF-dihedral-fit | |
| 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: ${{ secrets.DOCKERHUB_PASSWORD }} | |
| - name: Get Tagged Version | |
| run: | | |
| echo "DOCKER_TAGS=${{ secrets.DOCKERHUB_USERNAME }}/mosdef-dihedral-fit:${GITHUB_REF_NAME}, ${{ secrets.DOCKERHUB_USERNAME }}/mosdef-dihedral-fit:stable" >> $GITHUB_ENV | |
| if: github.ref_type == 'tag' | |
| - name: Get Push Version | |
| run: | | |
| echo "DOCKER_TAGS=${{ secrets.DOCKERHUB_USERNAME }}/mosdef-dihedral-fit:${GITHUB_REF_NAME}, ${{ secrets.DOCKERHUB_USERNAME }}/mosdef-dihedral-fit: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@v5 | |
| with: | |
| push: true | |
| tags: ${{ env.DOCKER_TAGS }} |