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jimboidjimboid
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Merge pull request #2 from CCPBioSim/add-infra
migrate build infrastructure components
2 parents 849dffd + ec401d3 commit b01f299

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‎.github/dependabot.yml‎

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# To get started with Dependabot version updates, you'll need to specify which
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# package ecosystems to update and where the package manifests are located.
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# Please see the documentation for all configuration options:
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# https://docs.github.com/code-security/dependabot/dependabot-version-updates/configuration-options-for-the-dependabot.yml-file
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version: 2
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updates:
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- package-ecosystem: "github-actions"
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directory: "/"
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schedule:
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# Check for updates to GitHub Actions every day
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interval: "daily"
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time: "09:00"
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timezone: "UTC"
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assignees:
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- "jimboid"

‎.github/workflows/build.yaml‎

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name: ci/cd
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on:
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pull_request:
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repository_dispatch:
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types: [build]
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workflow_dispatch:
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jobs:
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build:
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strategy:
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fail-fast: false
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matrix:
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platform:
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- linux/amd64
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- linux/arm64
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runs-on: ${{ matrix.platform == 'linux/amd64' && 'ubuntu-24.04' || matrix.platform == 'linux/arm64' && 'ubuntu-24.04-arm' }}
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name: build ${{ matrix.platform }}
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outputs:
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tag: ${{ steps.envvars.outputs.tag }}
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steps:
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- name: checkout
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uses: actions/checkout@v5.0.0
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- name: Prepare env
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id: envvars
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run: |
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platform=${{ matrix.platform }}
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echo "PLATFORM_PAIR=${platform//\//-}" >> $GITHUB_ENV
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if [ ${{ github.event.client_payload.tag }} != 'null' ]; then
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echo "tag=${{ github.event.client_payload.tag }}" >> $GITHUB_OUTPUT
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else
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echo "tag=$(date +'%Y-%m-%d')" >> $GITHUB_OUTPUT
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fi
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- name: Metadata
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id: meta
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uses: docker/metadata-action@v5.8.0
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with:
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images: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}
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- name: Authenticate with GHCR
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id: auth
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uses: docker/login-action@v3.5.0
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with:
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registry: ghcr.io
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username: ${{github.actor}}
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password: ${{secrets.BUILD_TOKEN}}
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- name: Set up Docker Buildx
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id: buildx
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uses: docker/setup-buildx-action@v3.11.1
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- name: Build and push by digest
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id: build
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uses: docker/build-push-action@v6.18.0
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with:
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file: ./docker/Dockerfile
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platforms: ${{ matrix.platform }}
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labels: ${{ steps.meta.outputs.labels }}
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tags: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}
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outputs: type=image,push-by-digest=true,name-canonical=true,push=true
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- name: Export digest
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run: |
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mkdir -p ${{ runner.temp }}/digests
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digest="${{ steps.build.outputs.digest }}"
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touch "${{ runner.temp }}/digests/${digest#sha256:}"
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- name: Upload digest
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uses: actions/upload-artifact@v4.6.2
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with:
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name: digests-${{ env.PLATFORM_PAIR }}
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path: ${{ runner.temp }}/digests/*
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if-no-files-found: error
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retention-days: 1
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merge:
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runs-on: ubuntu-24.04
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name: merge into multiarch manifest
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needs:
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- build
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steps:
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- name: Download digests
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uses: actions/download-artifact@v5.0.0
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with:
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path: ${{ runner.temp }}/digests
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pattern: digests-*
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merge-multiple: true
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- name: Authenticate with GHCR
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id: auth
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uses: docker/login-action@v3.5.0
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with:
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registry: ghcr.io
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username: ${{github.actor}}
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password: ${{secrets.BUILD_TOKEN}}
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- name: Set up Docker Buildx
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id: buildx
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uses: docker/setup-buildx-action@v3.11.1
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- name: Metadata
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id: meta
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uses: docker/metadata-action@v5.8.0
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with:
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images: ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}
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tags: dev
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- name: Create manifest list and push
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id: annotate
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continue-on-error: true
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working-directory: ${{ runner.temp }}/digests
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run: |
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docker buildx imagetools create $(jq -cr '.tags | map("-t " + .) | join(" ")' <<< "$DOCKER_METADATA_OUTPUT_JSON") \
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--annotation='index:org.opencontainers.image.description=${{ github.event.repository.description }}' \
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--annotation='index:org.opencontainers.image.licenses=MIT' \
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--annotation='index:org.opencontainers.image.created=${{ steps.timestamp.outputs.timestamp }}' \
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--annotation='index:org.opencontainers.image.url=${{ github.event.repository.url }}' \
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--annotation='index:org.opencontainers.image.source=${{ github.event.repository.url }}' \
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$(printf 'ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}@sha256:%s ' *)
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- name: Create manifest list and push without annotations
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if: steps.annotate.outcome == 'failure'
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working-directory: ${{ runner.temp }}/digests
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run: |
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docker buildx imagetools create $(jq -cr '.tags | map("-t " + .) | join(" ")' <<< "$DOCKER_METADATA_OUTPUT_JSON") \
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$(printf 'ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}@sha256:%s ' *)
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- name: Inspect image
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run: |
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docker buildx imagetools inspect ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}:dev
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tests:
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strategy:
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fail-fast: false
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matrix:
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platform:
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- linux/amd64
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#- linux/arm64
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runs-on: ${{ matrix.platform == 'linux/amd64' && 'ubuntu-latest' || matrix.platform == 'linux/arm64' && 'ubuntu-24.04-arm' }}
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name: testing on ${{ matrix.platform }}
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timeout-minutes: 360
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needs:
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- build
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- merge
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steps:
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- name: Test notebooks
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shell: bash
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run: |
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docker run -t ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}:dev bash -c " \
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mkdir us5; \
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cd us5; \
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ln -s ../data/md5.rst md.rst; \
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bash ../scripts/setup_umb_samp.sh; \
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bash run_umb_samp.sh; \
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wait; \
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bash ../scripts/run_wham.sh; \
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wait; \
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cpptraj < ../data/make_us_trj.in &> make_us_trj.log; \
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wait; \
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cd ..; \
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mkdir adiab5; \
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cd adiab5; \
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ln -s ../us5/rc-0.30/md1ps.rst md1ps_rc-0.3.rst; \
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bash ../scripts/run_adiab_all.sh; \
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wait; \
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cpptraj < ../data/make_adiab_trj.in &> make_adiab_trj.log; \
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wait; \
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cd ..; \
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pip install pytest nbmake; \
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find . -name '*.ipynb' | pytest --nbmake --nbmake-timeout=3600; "
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tags:
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runs-on: ubuntu-24.04
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if: github.event_name != 'pull_request'
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name: add tags
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needs:
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- build
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- tests
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steps:
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- name: Authenticate with GHCR
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id: auth
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uses: docker/login-action@v3.5.0
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with:
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registry: "ghcr.io"
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username: ${{github.actor}}
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password: ${{secrets.BUILD_TOKEN}}
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- name: tag release versions
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shell: bash
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run: |
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docker buildx imagetools create \
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--tag ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}:latest \
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--tag ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}:${{ needs.build.outputs.tag }} \
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ghcr.io/${{ vars.ORG_REPO }}/${{ github.event.repository.name }}:dev
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- name: Post version update to dash
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uses: peter-evans/repository-dispatch@v3.0.0
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with:
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token: ${{ secrets.BUILD_TOKEN }}
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repository: jimboid/biosim-workshops-dash
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event-type: build
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client-payload: '{"repo": "${{ github.event.repository.name }}", "tag": "${{ needs.build.outputs.tag }}"}'

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