Enhance README with badges and author details #67
Workflow file for this run
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| name: ci/cd | |
| on: | |
| pull_request: | |
| repository_dispatch: | |
| types: [build] | |
| workflow_dispatch: | |
| jobs: | |
| build: | |
| timeout-minutes: 360 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| platform: | |
| - linux/amd64 | |
| - linux/arm64 | |
| runs-on: ${{ matrix.platform == 'linux/amd64' && 'ubuntu-24.04' || matrix.platform == 'linux/arm64' && 'ubuntu-24.04-arm' }} | |
| name: build ${{ matrix.platform }} | |
| outputs: | |
| tag: ${{ steps.envvars.outputs.tag }} | |
| steps: | |
| - name: "node-cleanup" | |
| run: | | |
| sudo rm -rf /usr/share/dotnet /usr/local/lib/android /opt/ghc /opt/hostedtoolcache/CodeQL | |
| sudo docker image prune --all --force | |
| sudo docker builder prune -a | |
| - name: checkout | |
| uses: actions/checkout@v6.0.1 | |
| - name: Prepare env | |
| id: envvars | |
| run: | | |
| platform=${{ matrix.platform }} | |
| echo "PLATFORM_PAIR=${platform//\//-}" >> $GITHUB_ENV | |
| if [ ${{ github.event.client_payload.tag }} != 'null' ]; then | |
| echo "tag=${{ github.event.client_payload.tag }}" >> $GITHUB_OUTPUT | |
| else | |
| echo "tag=$(date +'%Y-%m-%d')" >> $GITHUB_OUTPUT | |
| fi | |
| - name: Metadata | |
| id: meta | |
| uses: docker/metadata-action@v5.10.0 | |
| with: | |
| images: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }} | |
| - name: Set up Docker Buildx | |
| id: buildx | |
| uses: docker/setup-buildx-action@v3.12.0 | |
| - name: Build and push by digest | |
| if: github.event_name == 'pull_request' | |
| uses: docker/build-push-action@v6.18.0 | |
| with: | |
| build-args: | | |
| AMBERTOOLS_DL=${{ secrets.AMBERTOOLS_DL }} | |
| TARGETPLATFORM=${{ matrix.platform }} | |
| file: ./docker/Dockerfile | |
| platforms: ${{ matrix.platform }} | |
| labels: ${{ steps.meta.outputs.labels }} | |
| tags: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }} | |
| outputs: type=docker,push-by-digest=true,name-canonical=true,push=true | |
| - name: Run tests | |
| if: github.event_name == 'pull_request' | |
| shell: bash | |
| run: | | |
| docker run -t ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}:latest bash -c " \ | |
| mkdir us5; \ | |
| cd us5; \ | |
| ln -s ../data/md5.rst md.rst; \ | |
| bash ../scripts/setup_umb_samp.sh; \ | |
| bash cat run_umb_samp.sh; \ | |
| bash run_umb_samp.sh; \ | |
| bash ls; \ | |
| wait; \ | |
| bash ../scripts/run_wham.sh; \ | |
| wait; \ | |
| cpptraj < ../data/make_us_trj.in &> make_us_trj.log; \ | |
| wait; \ | |
| cd ..; \ | |
| mkdir adiab5; \ | |
| cd adiab5; \ | |
| ln -s ../us5/rc-0.30/md1ps.rst md1ps_rc-0.3.rst; \ | |
| bash ../scripts/run_adiab_all.sh; \ | |
| wait; \ | |
| cpptraj < ../data/make_adiab_trj.in &> make_adiab_trj.log; \ | |
| wait; \ | |
| cd ..; \ | |
| pip install pytest nbmake; \ | |
| find . -name '*.ipynb' | pytest --nbmake --nbmake-timeout=3600; " | |
| - name: Authenticate with GHCR | |
| if: github.event_name != 'pull_request' | |
| id: auth | |
| uses: docker/login-action@v3.6.0 | |
| with: | |
| registry: ghcr.io | |
| username: ${{ github.repository_owner }} | |
| password: ${{ secrets.BUILD_TOKEN }} | |
| - name: Build and push by digest | |
| if: github.event_name != 'pull_request' | |
| id: build | |
| uses: docker/build-push-action@v6.18.0 | |
| with: | |
| build-args: | | |
| AMBERTOOLS_DL=${{ secrets.AMBERTOOLS_DL }} | |
| TARGETPLATFORM=${{ matrix.platform }} | |
| file: ./docker/Dockerfile | |
| platforms: ${{ matrix.platform }} | |
| labels: ${{ steps.meta.outputs.labels }} | |
| tags: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }} | |
| outputs: type=image,push-by-digest=true,name-canonical=true,push=true | |
| - name: Run tests | |
| if: github.event_name != 'pull_request' | |
| shell: bash | |
| run: | | |
| docker run -t ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}@${{ steps.build.outputs.digest }} bash -c " \ | |
| mkdir us5; \ | |
| cd us5; \ | |
| ln -s ../data/md5.rst md.rst; \ | |
| bash ../scripts/setup_umb_samp.sh; \ | |
| bash cat run_umb_samp.sh; \ | |
| bash run_umb_samp.sh; \ | |
| bash ls; \ | |
| wait; \ | |
| bash ../scripts/run_wham.sh; \ | |
| wait; \ | |
| cpptraj < ../data/make_us_trj.in &> make_us_trj.log; \ | |
| wait; \ | |
| cd ..; \ | |
| mkdir adiab5; \ | |
| cd adiab5; \ | |
| ln -s ../us5/rc-0.30/md1ps.rst md1ps_rc-0.3.rst; \ | |
| bash ../scripts/run_adiab_all.sh; \ | |
| wait; \ | |
| cpptraj < ../data/make_adiab_trj.in &> make_adiab_trj.log; \ | |
| wait; \ | |
| cd ..; \ | |
| pip install pytest nbmake; \ | |
| find . -name '*.ipynb' | pytest --nbmake --nbmake-timeout=3600; " | |
| - name: Export digest | |
| if: github.event_name != 'pull_request' | |
| run: | | |
| mkdir -p ${{ runner.temp }}/digests | |
| digest="${{ steps.build.outputs.digest }}" | |
| touch "${{ runner.temp }}/digests/${digest#sha256:}" | |
| - name: Upload digest | |
| if: github.event_name != 'pull_request' | |
| uses: actions/upload-artifact@v6.0.0 | |
| with: | |
| name: digests-${{ env.PLATFORM_PAIR }} | |
| path: ${{ runner.temp }}/digests/* | |
| if-no-files-found: error | |
| retention-days: 1 | |
| tags: | |
| if: github.event_name != 'pull_request' | |
| runs-on: ubuntu-24.04 | |
| name: merge and tag | |
| needs: | |
| - build | |
| steps: | |
| - name: Download digests | |
| uses: actions/download-artifact@v7.0.0 | |
| with: | |
| path: ${{ runner.temp }}/digests | |
| pattern: digests-* | |
| merge-multiple: true | |
| - name: Authenticate with GHCR | |
| id: auth | |
| uses: docker/login-action@v3.6.0 | |
| with: | |
| registry: ghcr.io | |
| username: ${{ github.repository_owner }} | |
| password: ${{ secrets.BUILD_TOKEN }} | |
| - name: Set up Docker Buildx | |
| id: buildx | |
| uses: docker/setup-buildx-action@v3.12.0 | |
| - name: Metadata | |
| id: meta | |
| uses: docker/metadata-action@v5.10.0 | |
| with: | |
| images: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }} | |
| tags: | | |
| latest | |
| ${{ needs.build.outputs.tag }} | |
| - name: Create manifest list and push | |
| id: annotate | |
| continue-on-error: true | |
| working-directory: ${{ runner.temp }}/digests | |
| run: | | |
| docker buildx imagetools create $(jq -cr '.tags | map("-t " + .) | join(" ")' <<< "$DOCKER_METADATA_OUTPUT_JSON") \ | |
| --annotation='index:org.opencontainers.image.description=${{ github.event.repository.description }}' \ | |
| --annotation='index:org.opencontainers.image.licenses=MIT' \ | |
| --annotation='index:org.opencontainers.image.created=${{ steps.timestamp.outputs.timestamp }}' \ | |
| --annotation='index:org.opencontainers.image.url=${{ github.event.repository.url }}' \ | |
| --annotation='index:org.opencontainers.image.source=${{ github.event.repository.url }}' \ | |
| $(printf 'ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}@sha256:%s ' *) | |
| - name: Create manifest list and push without annotations | |
| if: steps.annotate.outcome == 'failure' | |
| working-directory: ${{ runner.temp }}/digests | |
| run: | | |
| docker buildx imagetools create $(jq -cr '.tags | map("-t " + .) | join(" ")' <<< "$DOCKER_METADATA_OUTPUT_JSON") \ | |
| $(printf 'ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}@sha256:%s ' *) | |
| - name: Inspect image | |
| run: | | |
| docker buildx imagetools inspect ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}:latest | |
| - name: Post version update to dash | |
| uses: peter-evans/repository-dispatch@v4.0.1 | |
| with: | |
| token: ${{ secrets.BUILD_TOKEN }} | |
| repository: ccpbiosim/ccpbiosim.github.io | |
| event-type: build | |
| client-payload: '{"repo": "${{ github.event.repository.name }}", "tag": "${{ needs.build.outputs.tag }}"}' |