RWIP: docker workflow refactor GHA

.github/workflows/ci.yml

@@ -58,3 +58,19 @@ jobs:
               uses: codecov/codecov-action@v3
               with:
                   flags: python-${{ matrix.python-version }}
+
+    build-amd64:
+        uses: ./.github/workflows/docker-build.yml
+        with:
+            runsOn: ubuntu-22.04
+            platforms: linux/amd64
+
+    #test-amd64:
+    #    needs: build-amd64
+    #    strategy:
+    #        fail-fast: false
+    #    uses: ./.github/workflows/docker-test.yml
+    #    with:
+    #        runsOn: ubuntu-22.04
+    #        image: ${{ needs.build-amd64.outputs.image }}
+    #        integration: false

.github/workflows/docker-build.yml

@@ -0,0 +1,80 @@
+---
+name: Build images and upload them to ghcr.io
+
+env:
+    BUILDKIT_PROGRESS: plain
+
+on:
+    workflow_call:
+        inputs:
+            runsOn:
+                description: GitHub Actions Runner image
+                required: true
+                type: string
+            platforms:
+                description: Target platforms for the build (linux/amd64 and/or linux/arm64)
+                required: true
+                type: string
+        outputs:
+            image:
+                description: Images identified by digests
+                value: ${{ jobs.build.outputs.image }}
+
+jobs:
+    build:
+        name: ${{ inputs.platforms }}
+        runs-on: ${{ inputs.runsOn }}
+        timeout-minutes: 120
+
+        outputs:
+            image: ${{ steps.bake_metadata.outputs.image }}
+
+        # Make sure we fail if any command in a piped command sequence fails
+        defaults:
+            run:
+                shell: bash -e -o pipefail {0}
+
+        steps:
+
+            - name: Checkout Repo ⚡️
+              uses: actions/checkout@v4
+
+            - name: Set up QEMU
+              if: ${{ inputs.platforms != 'linux/amd64' }}
+              uses: docker/setup-qemu-action@v3
+
+            - name: Set up Docker Buildx
+              uses: docker/setup-buildx-action@v3
+
+            - name: Login to GitHub Container Registry 🔑
+              uses: docker/login-action@v3
+              with:
+                  registry: ghcr.io
+                  username: ${{ github.actor }}
+                  password: ${{ secrets.GITHUB_TOKEN }}
+
+            - name: Build and upload to ghcr.io 📤
+              id: build-upload
+              uses: docker/bake-action@v4
+              with:
+                  workdir: docker
+                  push: true
+                  # Using provenance to disable default attestation so it will build only desired images:
+                  # https://github.com/orgs/community/discussions/45969
+                  provenance: false
+                  set: |
+                      *.platform=${{ inputs.platforms }}
+                      *.output=type=registry,push-by-digest=true,name-canonical=true
+                      *.cache-to=type=gha,scope=${{ github.workflow }},mode=max
+                      *.cache-from=type=gha,scope=${{ github.workflow }}
+                  files: |
+                      docker-bake.hcl
+                      build.json
+                      ../.github/workflows/env.hcl
+
+            - name: Set output variables
+              id: bake_metadata
+              run: |
+                  .github/workflows/extract-image-name.sh | tee -a "${GITHUB_OUTPUT}"
+              env:
+                  BAKE_METADATA: ${{ steps.build-upload.outputs.metadata }}

.github/workflows/docker-publish.yml

@@ -0,0 +1,92 @@
+---
+name: Publish images to Docker container registries
+
+env:
+    # https://github.com/docker/metadata-action?tab=readme-ov-file#environment-variables
+    DOCKER_METADATA_PR_HEAD_SHA: true
+
+on:
+    workflow_call:
+        inputs:
+            runsOn:
+                description: GitHub Actions Runner image
+                required: true
+                type: string
+            images:
+                description: Images built in build step
+                required: true
+                type: string
+            registry:
+                description: Docker container registry
+                required: true
+                type: string
+
+jobs:
+
+    release:
+        runs-on: ${{ inputs.runsOn }}
+        timeout-minutes: 30
+        strategy:
+            fail-fast: true
+            matrix:
+                target: [base, base-with-services, lab, full-stack]
+
+        steps:
+            - uses: actions/checkout@v4
+
+            - name: Login to GitHub Container Registry 🔑
+              uses: docker/login-action@v3
+              with:
+                  registry: ghcr.io
+                  username: ${{ github.actor }}
+                  password: ${{ secrets.GITHUB_TOKEN }}
+
+            - name: Login to DockerHub 🔑
+              uses: docker/login-action@v3
+              if: inputs.registry == 'docker.io'
+              with:
+                  registry: docker.io
+                  username: ${{ secrets.DOCKER_USERNAME }}
+                  password: ${{ secrets.DOCKER_PASSWORD }}
+
+            - name: Read build variables
+              id: build_vars
+              run: |
+                  vars=$(cat build.json | jq -c '[.variable | to_entries[] | {"key": .key, "value": .value.default}] | from_entries')
+                  echo "vars=$vars" | tee -a "${GITHUB_OUTPUT}"
+
+            - name: Docker meta
+              id: meta
+              uses: docker/metadata-action@v5
+              env: ${{ fromJSON(steps.build_vars.outputs.vars) }}
+              with:
+                  # e.g. ghcr.io/aiidalab/full-stack
+                  images: ${{ inputs.registry }}/${{ github.repository_owner }}/${{ matrix.target }}
+                  tags: |
+                      type=ref,event=pr
+                      type=edge,enable={{is_default_branch}}
+                      type=raw,value=aiida-${{ env.AIIDA_VERSION }},enable=${{ github.ref_type == 'tag'  && startsWith(github.ref_name, 'v') }}
+                      type=raw,value=python-${{ env.PYTHON_VERSION }},enable=${{ github.ref_type == 'tag' && startsWith(github.ref_name, 'v') }}
+                      type=raw,value=postgresql-${{ env.PGSQL_VERSION }},enable=${{ github.ref_type == 'tag' && startsWith(github.ref_name, 'v') }}
+                      type=match,pattern=v(\d{4}\.\d{4}(-.+)?),group=1
+
+            - name: Determine source image
+              id: images
+              run: |
+                  src=$(echo '${{ inputs.images }}'| jq -cr '.[("${{ matrix.target }}"|ascii_upcase|sub("-"; "_"; "g")) + "_IMAGE"]')
+                  echo "src=$src" | tee -a "${GITHUB_OUTPUT}"
+
+            - name: Push image
+              uses: akhilerm/[email protected]
+              with:
+                  src: ${{ steps.images.outputs.src }}
+                  dst: ${{ steps.meta.outputs.tags }}
+
+            - name: Docker Hub Description
+              if: inputs.registry == 'docker.io'
+              uses: peter-evans/dockerhub-description@v4
+              with:
+                  username: ${{ secrets.DOCKER_USERNAME }}
+                  password: ${{ secrets.DOCKER_PASSWORD }}
+                  repository: aiidalab/${{ matrix.target }}
+                  short-description: ${{ github.event.repository.description }}

.github/workflows/docker-test.yml

@@ -0,0 +1,57 @@
+---
+name: Test newly built images
+
+on:
+    workflow_call:
+        inputs:
+            runsOn:
+                description: GitHub Actions Runner image
+                required: true
+                type: string
+            images:
+                description: Images built in build step
+                required: true
+                type: string
+            target:
+                description: Target image for testing
+                required: false
+                type: string
+            integration:
+                description: Run integration tests
+                required: false
+                type: boolean
+
+jobs:
+
+    test:
+        name: ${{ inputs.integration && inputs.runsOn || inputs.target }}
+        runs-on: ${{ inputs.runsOn }}
+        timeout-minutes: 20
+
+        steps:
+
+            - name: Checkout Repo ⚡️
+              uses: actions/checkout@v4
+
+            - name: Login to GitHub Container Registry 🔑
+              uses: docker/login-action@v3
+              with:
+                  registry: ghcr.io
+                  username: ${{ github.actor }}
+                  password: ${{ secrets.GITHUB_TOKEN }}
+
+            - name: Set Up Python 🐍
+              if: ${{ startsWith(inputs.runsOn, 'ubuntu') }}
+              uses: actions/setup-python@v5
+              with:
+                  python-version: '3.11'
+                  cache: pip
+
+            - name: Install dependencies 📦
+              run: |
+                  pip install -r requirements.txt
+                  pip freeze
+
+            - name: Run tests
+              run: pytest -m "${{ inputs.integration && 'integration' || 'not integration' }}" --target ${{inputs.target}}
+              env: ${{ fromJSON(inputs.images) }}

.github/workflows/env.hcl

@@ -0,0 +1,2 @@
+# env.hcl
+REGISTRY = "ghcr.io"

.github/workflows/extract-image-name.sh

@@ -0,0 +1,34 @@
+# Extract image names together with their sha256 digests
+# from the docker/bake-action metadata output.
+# These together uniquely identify newly built images.
+
+# The input to this script is a JSON string passed via BAKE_METADATA env variable
+# Here's example input (trimmed to relevant bits):
+# BAKE_METADATA: {
+#    "base": {
+#      "containerimage.descriptor": {
+#        "mediaType": "application/vnd.docker.distribution.manifest.v2+json",
+#        "digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#        "size": 6170,
+#      },
+#      "containerimage.digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#      "image.name": "ghcr.io/aiidalab/qe"
+#    }
+#  }
+#
+# Example output (real output is on one line):
+#
+# image="ghcr.io/aiidalab/qe@sha256:79a0f984b9e03b733304fda809ad3e8eec8416992ff334052d75da00cadb8f12"
+# }
+#
+# This json output is later turned to environment variables using fromJson() GHA builtin
+# (e.g. BUILD_MACHINE_IMAGE=ghcr.io/aiidalab/qe@sha256:8e57a52b...)
+# and these are in turn read in the docker-compose.<target>.yml files for tests.
+
+if [[ -z ${BAKE_METADATA-} ]];then
+    echo "ERROR: Environment variable BAKE_METADATA is not set!"
+    exit 1
+fi
+
+image=$(echo "${BAKE_METADATA}" | jq -c '. as $base | to_entries[] | [(.value."image.name"|split(",")[0]),(.value."containerimage.digest")]|join("@")' | tr -d '"')
+echo "image=$image"

docker/Dockerfile

@@ -25,10 +25,6 @@ RUN cd ${PREINSTALL_APP_FOLDER} && \
      fix-permissions "${CONDA_DIR}" && \
      fix-permissions "/home/${NB_USER}"
 
-# The app version is used for installing the app when first time the container is started.
-ARG APP_VERSION
-ENV APP_VERSION ${APP_VERSION}
-
 ARG QE_VERSION
 ENV QE_VERSION ${QE_VERSION}
 RUN mamba create -p /opt/conda/envs/quantum-espresso --yes \

docker/build.json

@@ -1,6 +1,6 @@
 {
   "variable": {
-    "AIIDALAB_BASE_IMAGE": {
+    "BASE_IMAGE": {
       "default": "ghcr.io/aiidalab/full-stack:2024.1019"
     },
     "QE_VERSION": {

docker/docker-bake.hcl

@@ -1,21 +1,21 @@
-# docker-bake.hcl for building QeApp images
-group "default" {
-  targets = ["qe"]
-}
+# docker-bake.hcl
 
 variable "QE_VERSION" {
 }
 
 variable "BASE_IMAGE" {
-  default = "aiidalab/full-stack:latest"
 }
 
 variable "ORGANIZATION" {
   default = "aiidalab"
 }
 
+group "default" {
+  targets = ["qe"]
+}
+
 target "qe" {
-  tags = ["${ORGANIZATION}/qe:newly-baked"]
+  tags = ["${REGISTRY}/${ORGANIZATION}/qe"]
   context = "."
   contexts = {
     src = ".."