From 02498d2f8ffc594ad03d23d067fc2eb18f50db8e Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 23 Apr 2024 01:10:46 +0100
Subject: [PATCH 01/43] CI: WIP: Refactore docker build

---
 .docker/docker-bake.hcl                       |  2 +-
 .github/actions/create-dev-env/action.yml     |  1 -
 .github/actions/load-image/action.yml         | 30 -------
 .../workflows/docker-build-test-upload.yml    | 83 ------------------
 .github/workflows/docker-build.yml            | 30 +++++++
 .github/workflows/docker-merge-tags.yml       | 65 --------------
 .github/workflows/docker-push.yml             | 54 +-----------
 .github/workflows/docker.yml                  | 84 ++++---------------
 8 files changed, 49 insertions(+), 300 deletions(-)
 delete mode 100644 .github/actions/load-image/action.yml
 delete mode 100644 .github/workflows/docker-build-test-upload.yml
 create mode 100644 .github/workflows/docker-build.yml
 delete mode 100644 .github/workflows/docker-merge-tags.yml

diff --git a/.docker/docker-bake.hcl b/.docker/docker-bake.hcl
index 533995af8d..41fa93b6f5 100644
--- a/.docker/docker-bake.hcl
+++ b/.docker/docker-bake.hcl
@@ -27,7 +27,7 @@ variable "TARGETS" {
 function "tags" {
   params = [image]
   result = [
-    "${REGISTRY}${ORGANIZATION}/${image}:newly-baked"
+    "${REGISTRY}${ORGANIZATION}/${image}"
   ]
 }
 
diff --git a/.github/actions/create-dev-env/action.yml b/.github/actions/create-dev-env/action.yml
index 8ad3a4a125..a012197dad 100644
--- a/.github/actions/create-dev-env/action.yml
+++ b/.github/actions/create-dev-env/action.yml
@@ -5,7 +5,6 @@ inputs:
   architecture:
     description: architecture to be run on
     required: true
-    type: string
 
 runs:
   using: composite
diff --git a/.github/actions/load-image/action.yml b/.github/actions/load-image/action.yml
deleted file mode 100644
index 6598424fdd..0000000000
--- a/.github/actions/load-image/action.yml
+++ /dev/null
@@ -1,30 +0,0 @@
-name: Load Docker image
-description: Download image tar and load it to docker
-
-inputs:
-  image:
-    description: Image name
-    required: true
-    type: string
-  architecture:
-    description: Image architecture
-    required: true
-    type: string
-
-runs:
-  using: composite
-  steps:
-  - name: Download built image 📥
-    uses: actions/download-artifact@v4
-    with:
-      name: ${{ inputs.image }}-${{ inputs.architecture }}
-      path: /tmp/
-  - name: Load downloaded image to docker 📥
-    run: |
-      docker load --input /tmp/${{ inputs.image }}-${{ inputs.architecture }}.tar
-      docker image ls --all
-    shell: bash
-  - name: Delete the file 🗑️
-    run: rm -f /tmp/${{ inputs.image }}-${{ inputs.architecture }}.tar
-    shell: bash
-    if: always()
diff --git a/.github/workflows/docker-build-test-upload.yml b/.github/workflows/docker-build-test-upload.yml
deleted file mode 100644
index 3195206afa..0000000000
--- a/.github/workflows/docker-build-test-upload.yml
+++ /dev/null
@@ -1,83 +0,0 @@
-name: Build image and then upload the image, tags and manifests to GitHub artifacts
-
-env:
-  OWNER: ${{ github.repository_owner }}
-
-on:
-  workflow_call:
-    inputs:
-      architecture:
-        description: Image architecture, e.g. amd64, arm64
-        required: true
-        type: string
-      runsOn:
-        description: GitHub Actions Runner image
-        required: true
-        type: string
-
-jobs:
-  build-test-upload:
-    runs-on: ${{ inputs.runsOn }}
-    defaults:
-      run:
-        shell: bash
-        working-directory: .docker
-
-    steps:
-    - name: Checkout Repo ⚡️
-      uses: actions/checkout@v4
-
-    - name: Create dev environment 📦
-      uses: ./.github/actions/create-dev-env
-      with:
-        architecture: ${{ inputs.architecture }}
-
-    # Self-hosted runners share a state (whole VM) between runs
-    # Also, they might have running or stopped containers,
-    # which are not cleaned up by `docker system prun`
-    - name: Reset docker state and cleanup artifacts 🗑️
-      if: ${{ inputs.platform != 'x86_64' }}
-      run: |
-        docker kill $(docker ps --quiet) || true
-        docker rm $(docker ps --all --quiet) || true
-        docker system prune --all --force
-        rm -rf /tmp/aiida-core/
-      shell: bash
-
-    - name: Build aiida-core images
-      # The order of the buildx bake files is important, as the second one will overwrite the first one
-      run: docker buildx bake -f docker-bake.hcl -f build.json --set *.platform=linux/${{ inputs.architecture }} --load
-      env:
-        # Full logs for CI build
-        BUILDKIT_PROGRESS: plain
-
-    - name: Run tests ✅
-      run: TAG=newly-baked python -m pytest -s tests
-
-    - name: Save images as tar for later use 💾
-      run: |
-        mkdir -p /tmp/aiida-core
-        docker save ${{ env.OWNER }}/aiida-core-base -o /tmp/aiida-core/aiida-core-base-${{ inputs.architecture }}.tar
-        docker save ${{ env.OWNER }}/aiida-core-with-services -o /tmp/aiida-core/aiida-core-with-services-${{ inputs.architecture }}.tar
-        docker save ${{ env.OWNER }}/aiida-core-dev -o /tmp/aiida-core/aiida-core-dev-${{ inputs.architecture }}.tar
-
-    - name: Upload aiida-core-base image as artifact 💾
-      uses: actions/upload-artifact@v4
-      with:
-        name: aiida-core-base-${{ inputs.architecture }}
-        path: /tmp/aiida-core/aiida-core-base-${{ inputs.architecture }}.tar
-        retention-days: 3
-
-    - name: Upload aiida-core-with-services image as artifact 💾
-      uses: actions/upload-artifact@v4
-      with:
-        name: aiida-core-with-services-${{ inputs.architecture }}
-        path: /tmp/aiida-core/aiida-core-with-services-${{ inputs.architecture }}.tar
-        retention-days: 3
-
-    - name: Upload aiida-core-dev image as artifact 💾
-      uses: actions/upload-artifact@v4
-      with:
-        name: aiida-core-dev-${{ inputs.architecture }}
-        path: /tmp/aiida-core/aiida-core-dev-${{ inputs.architecture }}.tar
-        retention-days: 3
diff --git a/.github/workflows/docker-build.yml b/.github/workflows/docker-build.yml
new file mode 100644
index 0000000000..7be021a9b4
--- /dev/null
+++ b/.github/workflows/docker-build.yml
@@ -0,0 +1,30 @@
+name: Build image and then upload the image, tags and manifests to GitHub artifacts
+
+env:
+  OWNER: ${{ github.repository_owner }}
+  # Full logs for CI build
+  BUILDKIT_PROGRESS: plain
+
+on:
+  workflow_call:
+    inputs:
+      runsOn:
+        description: GitHub Actions Runner image
+        required: true
+        type: string
+
+jobs:
+  build-test-upload:
+    runs-on: ${{ inputs.runsOn }}
+    defaults:
+      run:
+        shell: bash
+        working-directory: .docker
+
+    steps:
+    - name: Checkout Repo
+      uses: actions/checkout@v4
+
+    - name: Build aiida-core images for amd64
+      # The order of the buildx bake files is important, as the second one will overwrite the first one
+      run: docker buildx bake -f docker-bake.hcl -f build.json --set *.platform=linux/$amd64 --load
diff --git a/.github/workflows/docker-merge-tags.yml b/.github/workflows/docker-merge-tags.yml
deleted file mode 100644
index e82661e376..0000000000
--- a/.github/workflows/docker-merge-tags.yml
+++ /dev/null
@@ -1,65 +0,0 @@
-name: Download images tags from GitHub artifacts and create multi-platform manifests
-
-on:
-  workflow_call:
-    inputs:
-      registry:
-        description: Docker registry, e.g. ghcr.io, docker.io
-        required: true
-        type: string
-    secrets:
-      REGISTRY_USERNAME:
-        required: true
-      REGISTRY_TOKEN:
-        required: true
-
-
-jobs:
-  merge-tags:
-    runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        image: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
-    permissions:
-      packages: write
-
-    steps:
-    - name: Checkout Repo ⚡️
-      uses: actions/checkout@v4
-    - name: Create dev environment 📦
-      uses: ./.github/actions/create-dev-env
-      with:
-        architecture: amd64
-
-    - name: Download amd64 tags file 📥
-      uses: actions/download-artifact@v4
-      with:
-        name: ${{ inputs.registry }}-${{ matrix.image }}-amd64-tags
-        path: /tmp/aiida-core
-    - name: Download arm64 tags file 📥
-      uses: actions/download-artifact@v4
-      with:
-        name: ${{ inputs.registry }}-${{ matrix.image }}-arm64-tags
-        path: /tmp/aiida-core
-
-    - name: Login to Container Registry 🔑
-      uses: docker/login-action@v2
-      with:
-        registry: ${{ inputs.registry }}
-        username: ${{ secrets.REGISTRY_USERNAME }}
-        password: ${{ secrets.REGISTRY_TOKEN }}
-
-    - name: Merge tags for the images of different arch 🔀
-      run: |
-        for arch_tag in $(cat /tmp/aiida-core/${{ matrix.image }}-amd64-tags.txt); do
-          tag=$(echo $arch_tag | sed "s/:amd64-/:/")
-          docker manifest create $tag --amend $arch_tag
-          docker manifest push $tag
-        done
-
-        for arch_tag in $(cat /tmp/aiida-core/${{ matrix.image }}-arm64-tags.txt); do
-          tag=$(echo $arch_tag | sed "s/:arm64-/:/")
-          docker manifest create $tag --amend $arch_tag
-          docker manifest push $tag
-        done
-      shell: bash
diff --git a/.github/workflows/docker-push.yml b/.github/workflows/docker-push.yml
index 912738dcd9..02868b4491 100644
--- a/.github/workflows/docker-push.yml
+++ b/.github/workflows/docker-push.yml
@@ -5,20 +5,6 @@ env:
 
 on:
   workflow_call:
-    inputs:
-      architecture:
-        description: Image architecture
-        required: true
-        type: string
-      registry:
-        description: Docker registry
-        required: true
-        type: string
-    secrets:
-      REGISTRY_USERNAME:
-        required: true
-      REGISTRY_TOKEN:
-        required: true
 
 jobs:
   tag-push:
@@ -31,20 +17,11 @@ jobs:
         shell: bash
         working-directory: .docker
     permissions:
-      packages: write
+      packages: read
 
     steps:
     - name: Checkout Repo ⚡️
       uses: actions/checkout@v4
-    - name: Create dev environment 📦
-      uses: ./.github/actions/create-dev-env
-      with:
-        architecture: ${{ inputs.architecture }}
-    - name: Load image to Docker 📥
-      uses: ./.github/actions/load-image
-      with:
-        image: ${{ matrix.image }}
-        architecture: ${{ inputs.architecture }}
 
     - name: Read build variables
       id: build_vars
@@ -58,7 +35,7 @@ jobs:
       env: ${{ fromJson(steps.build_vars.outputs.vars) }}
       with:
         images: |
-          name=${{ inputs.registry }}/${{ env.OWNER }}/${{ matrix.image }}
+          name=docker.io/${{ env.OWNER }}/${{ matrix.image }}
         tags: |
           type=edge,enable={{is_default_branch}}
           type=sha,enable=${{ github.ref_type != 'tag' }}
@@ -67,30 +44,3 @@ jobs:
           type=raw,value={{tag}},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
           type=raw,value=python-${{ env.PYTHON_VERSION }},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
           type=raw,value=postgresql-${{ env.PGSQL_VERSION }},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
-
-    - name: Login to Container Registry 🔑
-      uses: docker/login-action@v2
-      with:
-        registry: ${{ inputs.registry }}
-        username: ${{ secrets.REGISTRY_USERNAME }}
-        password: ${{ secrets.REGISTRY_TOKEN }}
-
-    - name: Set tags for image and push 🏷️📤💾
-      run: |
-        declare -a arr=(${{ steps.meta.outputs.tags }})
-        for tag in "${arr[@]}"; do
-            arch_tag=$(echo ${tag} | sed "s/:/:${{ inputs.architecture }}-/")
-            docker tag ${{ env.OWNER }}/${{ matrix.image }}:newly-baked ${arch_tag}
-            docker push ${arch_tag}
-
-            # write tag to file
-            mkdir -p /tmp/aiida-core
-            echo ${arch_tag} >> /tmp/aiida-core/${{ matrix.image }}-${{ inputs.architecture }}-tags.txt
-        done
-
-    - name: Upload tags file 📤
-      uses: actions/upload-artifact@v4
-      with:
-        name: ${{ inputs.registry }}-${{ matrix.image }}-${{ inputs.architecture }}-tags
-        path: /tmp/aiida-core/${{ matrix.image }}-${{ inputs.architecture }}-tags.txt
-        retention-days: 3
diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index 30a41ed5b0..ac2d6cbf1f 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -23,79 +23,27 @@ concurrency:
   cancel-in-progress: true
 
 jobs:
-  amd64-build:
-    uses: ./.github/workflows/docker-build-test-upload.yml
+  build:
+    uses: ./.github/workflows/docker-build.yml
     with:
-      architecture: amd64
-      runsOn: ubuntu-latest
-
-  arm64-build:
-    uses: ./.github/workflows/docker-build-test-upload.yml
-    with:
-      architecture: arm64
-      runsOn: ARM64
-    if: ${{ !github.event.pull_request.head.repo.fork }}
-
-  amd64-push-ghcr:
-    uses: ./.github/workflows/docker-push.yml
-    with:
-      architecture: amd64
-      registry: ghcr.io
-    secrets:
-      REGISTRY_USERNAME: ${{ github.actor }}
-      REGISTRY_TOKEN: ${{ secrets.GITHUB_TOKEN }}
-    needs: [amd64-build]
-    if: ${{ !github.event.pull_request.head.repo.fork }}
-
-  arm64-push-ghcr:
-    uses: ./.github/workflows/docker-push.yml
-    with:
-      architecture: arm64
-      registry: ghcr.io
-    secrets:
-      REGISTRY_USERNAME: ${{ github.actor }}
-      REGISTRY_TOKEN: ${{ secrets.GITHUB_TOKEN }}
-    needs: [arm64-build]
-    if: ${{ !github.event.pull_request.head.repo.fork }}
+      runsOn: ubuntu-22.04
 
-  merge-tags-ghcr:
-    uses: ./.github/workflows/docker-merge-tags.yml
+  test:
+    needs: build
+    uses: ./.github/workflows/docker-test.yml
+    strategy:
+      matrix:
+        targets: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
+        runsOn: [ARM64, ubuntu-22.04]
     with:
-      registry: ghcr.io
-    secrets:
-      REGISTRY_USERNAME: ${{ github.actor }}
-      REGISTRY_TOKEN: ${{ secrets.GITHUB_TOKEN }}
-    needs: [amd64-push-ghcr, arm64-push-ghcr]
-    if: ${{ !github.event.pull_request.head.repo.fork }}
+      runsOn: ${{ matrix.runsOn }}
+      target: ${{ matrix.target }}
 
-  amd64-push-dockerhub:
+  publish:
     if: github.repository == 'aiidateam/aiida-core' && (github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/v'))
-    uses: ./.github/workflows/docker-push.yml
+    needs: [build, test]
+    uses: ./.github/workflows/docker-publish.yml
     with:
       architecture: amd64
       registry: docker.io
-    secrets:
-      REGISTRY_USERNAME: ${{ secrets.DOCKER_USERNAME }}
-      REGISTRY_TOKEN: ${{ secrets.DOCKER_TOKEN }}
-    needs: [amd64-build]
-
-  arm64-push-dockerhub:
-    if: github.repository == 'aiidateam/aiida-core' && (github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/v'))
-    uses: ./.github/workflows/docker-push.yml
-    with:
-      architecture: arm64
-      registry: docker.io
-    secrets:
-      REGISTRY_USERNAME: ${{ secrets.DOCKER_USERNAME }}
-      REGISTRY_TOKEN: ${{ secrets.DOCKER_TOKEN }}
-    needs: [arm64-build]
-
-  merge-tags-dockerhub:
-    if: github.repository == 'aiidateam/aiida-core' && (github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/v'))
-    uses: ./.github/workflows/docker-merge-tags.yml
-    with:
-      registry: docker.io
-    secrets:
-      REGISTRY_USERNAME: ${{ secrets.DOCKER_USERNAME }}
-      REGISTRY_TOKEN: ${{ secrets.DOCKER_TOKEN }}
-    needs: [amd64-push-dockerhub, arm64-push-dockerhub]
+    secrets: inherit

From 7ab005aa888494a49cbdef851a1c7ac18273cb8f Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 23 Apr 2024 09:42:40 +0100
Subject: [PATCH 02/43] Remove pre-commit from requirements

---
 .docker/requirements.txt | 2 --
 1 file changed, 2 deletions(-)

diff --git a/.docker/requirements.txt b/.docker/requirements.txt
index 3ba15482bb..85be15c317 100644
--- a/.docker/requirements.txt
+++ b/.docker/requirements.txt
@@ -1,8 +1,6 @@
 docker
-pre-commit
 pytest
 requests
 tabulate
 pytest-docker
 docker-compose
-pyyaml<=5.3.1

From 29768ad5a04af362e9b0f17b08c8150981fd5eeb Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 23 Apr 2024 09:52:52 +0100
Subject: [PATCH 03/43] Add docker-test

---
 .github/workflows/docker-push.yml |  2 +-
 .github/workflows/docker-test.yml | 54 +++++++++++++++++++++++++++++++
 .github/workflows/docker.yml      |  3 +-
 3 files changed, 56 insertions(+), 3 deletions(-)
 create mode 100644 .github/workflows/docker-test.yml

diff --git a/.github/workflows/docker-push.yml b/.github/workflows/docker-push.yml
index 02868b4491..1bb67994c8 100644
--- a/.github/workflows/docker-push.yml
+++ b/.github/workflows/docker-push.yml
@@ -1,4 +1,4 @@
-name: Download Docker image and its tags from GitHub artifacts, apply them and push the image to container registry
+name: Publish images to DockerHub
 
 env:
   OWNER: ${{ github.repository_owner }}
diff --git a/.github/workflows/docker-test.yml b/.github/workflows/docker-test.yml
new file mode 100644
index 0000000000..b06bd41ddd
--- /dev/null
+++ b/.github/workflows/docker-test.yml
@@ -0,0 +1,54 @@
+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
+
+jobs:
+
+  test:
+    runs-on: ${{ inputs.runsOn }}
+    timeout-minutes: 30
+    strategy:
+      matrix:
+        target: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
+    defaults:
+      run:
+        shell: bash
+        working-directory: .docker
+
+    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: ${{ inputs.runsOn != 'ARM64' }}
+      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 -s
+      env: ${{ fromJSON(inputs.images) }}
diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index ac2d6cbf1f..b62db193b3 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -33,11 +33,10 @@ jobs:
     uses: ./.github/workflows/docker-test.yml
     strategy:
       matrix:
-        targets: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
         runsOn: [ARM64, ubuntu-22.04]
     with:
       runsOn: ${{ matrix.runsOn }}
-      target: ${{ matrix.target }}
+      images: ${{ needs.build.images }}
 
   publish:
     if: github.repository == 'aiidateam/aiida-core' && (github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/v'))

From b141d5bd08230cc24ce3a6e5ab807889959add3b Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 23 Apr 2024 10:10:21 +0100
Subject: [PATCH 04/43] Docker publish

---
 .../{docker-push.yml => docker-publish.yml}   | 44 +++++++++++++++++--
 .github/workflows/docker.yml                  |  3 --
 2 files changed, 41 insertions(+), 6 deletions(-)
 rename .github/workflows/{docker-push.yml => docker-publish.yml} (51%)

diff --git a/.github/workflows/docker-push.yml b/.github/workflows/docker-publish.yml
similarity index 51%
rename from .github/workflows/docker-push.yml
rename to .github/workflows/docker-publish.yml
index 1bb67994c8..6adc5370eb 100644
--- a/.github/workflows/docker-push.yml
+++ b/.github/workflows/docker-publish.yml
@@ -5,11 +5,22 @@ env:
 
 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
 
 jobs:
   tag-push:
     runs-on: ubuntu-latest
+    timeout-minutes: 30
     strategy:
+      fail-fast: true
       matrix:
         image: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
     defaults:
@@ -23,24 +34,51 @@ jobs:
     - 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: Login to DockerHub 🔑
+      uses: docker/login-action@v3
+      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=$vars"
         echo "vars=$vars" >> "${GITHUB_OUTPUT}"
 
     - name: Docker meta 📝
       id: meta
-      uses: docker/metadata-action@v4
+      uses: docker/metadata-action@v5
       env: ${{ fromJson(steps.build_vars.outputs.vars) }}
       with:
         images: |
           name=docker.io/${{ env.OWNER }}/${{ matrix.image }}
         tags: |
           type=edge,enable={{is_default_branch}}
-          type=sha,enable=${{ github.ref_type != 'tag' }}
-          type=ref,event=pr
           type=match,pattern=v(\d+\.\d+.\d+),group=1
           type=raw,value={{tag}},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
           type=raw,value=python-${{ env.PYTHON_VERSION }},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
           type=raw,value=postgresql-${{ env.PGSQL_VERSION }},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
+
+    - name: Determine src image tag
+      id: images
+      run: |
+        src=$(echo '${{ inputs.images }}'| jq -cr '.[("${{ matrix.target }}"|ascii_upcase|sub("-"; "_"; "g")) + "_IMAGE"]')
+        echo "src=$src"
+        echo "src=$src" >> "${GITHUB_OUTPUT}"
+
+    - name: Push image to docker.io
+      uses: akhilerm/tag-push-action@v2.2.0
+      if: false # TODO: Enable this!
+      with:
+        src: ${{ steps.images.outputs.src }}
+        dst: ${{ steps.meta.outputs.tags }}
diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index b62db193b3..c5dbb92441 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -42,7 +42,4 @@ jobs:
     if: github.repository == 'aiidateam/aiida-core' && (github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/v'))
     needs: [build, test]
     uses: ./.github/workflows/docker-publish.yml
-    with:
-      architecture: amd64
-      registry: docker.io
     secrets: inherit

From 967b6374bef7bc8a9d5ae613e54fa87feb0fe421 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 23 Apr 2024 10:23:12 +0100
Subject: [PATCH 05/43] Initial build workflow

---
 .github/workflows/docker-build.yml            | 59 ++++++++++++++++++-
 .../workflows/extract-docker-image-names.sh   | 53 +++++++++++++++++
 2 files changed, 111 insertions(+), 1 deletion(-)
 create mode 100755 .github/workflows/extract-docker-image-names.sh

diff --git a/.github/workflows/docker-build.yml b/.github/workflows/docker-build.yml
index 7be021a9b4..d42b1018ea 100644
--- a/.github/workflows/docker-build.yml
+++ b/.github/workflows/docker-build.yml
@@ -14,7 +14,7 @@ on:
         type: string
 
 jobs:
-  build-test-upload:
+  build:
     runs-on: ${{ inputs.runsOn }}
     defaults:
       run:
@@ -28,3 +28,60 @@ jobs:
     - name: Build aiida-core images for amd64
       # The order of the buildx bake files is important, as the second one will overwrite the first one
       run: docker buildx bake -f docker-bake.hcl -f build.json --set *.platform=linux/$amd64 --load
+
+    - name: Set up QEMU
+      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: ${{ env.REGISTRY }}
+        username: ${{ github.actor }}
+        password: ${{ secrets.GITHUB_TOKEN }}
+
+    # TODO: Separate amd64 build just just for testing now
+    - name: Build amd64 images 🏗️
+      id: build-amd64
+      uses: docker/bake-action@v4
+      with:
+        push: true
+        set: |
+          *.platform=linux/amd64
+        files: |
+          docker-bake.hcl
+          build.json
+
+    - name: Set output variables
+      run: .github/workflows/extract-docker-image-names.sh >> "${GITHUB_OUTPUT}"
+      env:
+        BAKE_METADATA: ${{ steps.build-amd64.outputs.metadata }}
+
+    # Here we build arm64 images (with help of QEMU virtualization)
+    # and upload both amd64 and arm64 images to ghcr.io
+    - name: Build ARM64 and upload to ghcr.io 🍎📤
+      id: build-upload
+      if: false
+      uses: docker/bake-action@v4
+      with:
+          # TODO: Actually push, add tags first though!
+        load: true
+        push: false
+          # Using provenance to disable default attestation so it will build only desired images:
+          # https://github.com/orgs/community/discussions/45969
+        provenance: false
+          # NOTE: linux/amd64 images are taken from previous step
+        set: |
+          *.platform=linux/amd64,linux/arm64
+        files: |
+          docker-bake.hcl
+          build.json
+
+    - name: Set output variables
+      if: false
+      id: bake_metadata
+      run: .github/workflows/extract-docker-image-names.sh >> "${GITHUB_OUTPUT}"
+      env:
+        BAKE_METADATA: ${{ steps.build-upload.outputs.metadata }}
diff --git a/.github/workflows/extract-docker-image-names.sh b/.github/workflows/extract-docker-image-names.sh
new file mode 100755
index 0000000000..c40c602904
--- /dev/null
+++ b/.github/workflows/extract-docker-image-names.sh
@@ -0,0 +1,53 @@
+#!/bin/bash
+
+set -euo pipefail
+
+# Extract image names together with their digests
+# to uniquely identify newly built images in subsequent steps.
+
+# TODO: Make these examples specific to aiida-core
+#
+# The input to this script is a JSON string passed via BAKE_METADATA env variable
+# Here's example input (trimmed to relevant bits):
+# BAKE_META: {
+#    "base": {
+#      "buildx.build.ref": "builder-9dc30f03-42f5-4fd5-8c9a-0d54be5ad996/builder-9dc30f03-42f5-4fd5-8c9a-0d54be5ad9960/jex1w6zvslbbomtkedn4no62l",
+#      "containerimage.config.digest": "sha256:b76dc61672dd0efbd586d56393d3a57f6309654e6903d738168892bc09017e8b",
+#      "containerimage.descriptor": {
+#        "mediaType": "application/vnd.docker.distribution.manifest.v2+json",
+#        "digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#        "size": 6170,
+#        "platform": {
+#          "architecture": "amd64",
+#          "os": "linux"
+#        }
+#      },
+#      "containerimage.digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#      "image.name": "ghcr.io/aiidalab/base:pr-439,ghcr.io/aiidalab/base:sha-a0cd2be"
+#    },
+#    "base-with-services": {
+#       "containerimage.digest": "sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
+#       "...": ""
+#    }
+#    "full-stack": {
+#       "containerimage.digest": "sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
+#       "...": ""
+#    }
+#  }
+#
+# Example output (real output is on one line):
+#
+# images={
+#   "BASE_IMAGE":"ghcr.io/aiidalab/base:pr-439@sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#   "BASE_WITH_SERVICES_IMAGE":"ghcr.io/aiidalab/base-with-services:pr-439@sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
+#   "FULL_STACK_IMAGE":"ghcr.io/aiidalab/full-stack:pr-439@sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
+#   "LAB_IMAGE":"ghcr.io/aiidalab/lab:pr-439@sha256:4d9be090da287fcdf2d4658bb82f78bad791ccd15dac9af594fb8306abe47e97"
+# }
+
+if [[ -z ${BAKE_METADATA-} ]];then
+    echo "ERROR: Environment variable BAKE_METADATA is not set!"
+    exit 1
+fi
+
+images=$(echo "${BAKE_METADATA}" | jq -c '. as $base |[to_entries[] |{"key": (.key|ascii_upcase|sub("-"; "_"; "g") + "_IMAGE"), "value": [(.value."image.name"|split(",")[0]),.value."containerimage.digest"]|join("@")}] |from_entries')
+echo "images=$images"

From e64965abcb40e0fda0740c638edcb6b50ac5ea84 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 23 Apr 2024 10:25:11 +0100
Subject: [PATCH 06/43] remove action

---
 .github/actions/create-dev-env/action.yml | 25 -----------------------
 1 file changed, 25 deletions(-)
 delete mode 100644 .github/actions/create-dev-env/action.yml

diff --git a/.github/actions/create-dev-env/action.yml b/.github/actions/create-dev-env/action.yml
deleted file mode 100644
index a012197dad..0000000000
--- a/.github/actions/create-dev-env/action.yml
+++ /dev/null
@@ -1,25 +0,0 @@
-name: Build environment
-description: Create build environment
-
-inputs:
-  architecture:
-    description: architecture to be run on
-    required: true
-
-runs:
-  using: composite
-  steps:
-    # actions/setup-python doesn't support Linux arm64 runners
-    # See: https://github.com/actions/setup-python/issues/108
-    # python3 is manually preinstalled in the arm64 VM self-hosted runner
-  - name: Set Up Python 🐍
-    uses: actions/setup-python@v5
-    with:
-      python-version: 3.x
-    if: ${{ inputs.architecture == 'amd64' }}
-
-  - name: Install Dev Dependencies 📦
-    run: |
-      pip install --upgrade pip
-      pip install --upgrade -r .docker/requirements.txt
-    shell: bash

From fc00eb04746a9b1bfe40a01a9c3a620b4b3e3cd6 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Mon, 13 May 2024 11:15:28 +0100
Subject: [PATCH 07/43] Updates from aiidalab stack

---
 .docker/docker-bake.hcl                       |  2 +-
 .github/workflows/docker-build.yml            | 72 ++++++++-----------
 .github/workflows/docker-publish.yml          | 54 +++++++-------
 .github/workflows/docker-test.yml             | 12 ++--
 .github/workflows/docker.yml                  | 48 +++++++++++--
 .../workflows/extract-docker-image-names.sh   | 42 ++++++-----
 6 files changed, 130 insertions(+), 100 deletions(-)

diff --git a/.docker/docker-bake.hcl b/.docker/docker-bake.hcl
index 41fa93b6f5..0785e27190 100644
--- a/.docker/docker-bake.hcl
+++ b/.docker/docker-bake.hcl
@@ -13,7 +13,7 @@ variable "ORGANIZATION" {
 }
 
 variable "REGISTRY" {
-  default = "docker.io/"
+  default = "ghcr.io/"
 }
 
 variable "PLATFORMS" {
diff --git a/.github/workflows/docker-build.yml b/.github/workflows/docker-build.yml
index d42b1018ea..0784c696f3 100644
--- a/.github/workflows/docker-build.yml
+++ b/.github/workflows/docker-build.yml
@@ -1,8 +1,6 @@
-name: Build image and then upload the image, tags and manifests to GitHub artifacts
+name: Build Docker images and upload them to ghcr.io
 
 env:
-  OWNER: ${{ github.repository_owner }}
-  # Full logs for CI build
   BUILDKIT_PROGRESS: plain
 
 on:
@@ -12,24 +10,36 @@ on:
         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:
+      images:
+        description: Images identified by digests
+        value: ${{ jobs.build.outputs.images }}
 
 jobs:
   build:
+    name: ${{ inputs.platforms }}
     runs-on: ${{ inputs.runsOn }}
+    timeout-minutes: 60
     defaults:
       run:
-        shell: bash
+            # Make sure we fail if any command in a piped command sequence fails
+        shell: bash -e -o pipefail {0}
         working-directory: .docker
 
+    outputs:
+      images: ${{ steps.bake_metadata.outputs.images }}
+
     steps:
-    - name: Checkout Repo
-      uses: actions/checkout@v4
 
-    - name: Build aiida-core images for amd64
-      # The order of the buildx bake files is important, as the second one will overwrite the first one
-      run: docker buildx bake -f docker-bake.hcl -f build.json --set *.platform=linux/$amd64 --load
+    - 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
@@ -38,50 +48,30 @@ jobs:
     - name: Login to GitHub Container Registry 🔑
       uses: docker/login-action@v3
       with:
-        registry: ${{ env.REGISTRY }}
+        registry: ghcr.io
         username: ${{ github.actor }}
         password: ${{ secrets.GITHUB_TOKEN }}
 
-    # TODO: Separate amd64 build just just for testing now
-    - name: Build amd64 images 🏗️
-      id: build-amd64
+    - name: Build and upload to ghcr.io 📤
+      id: build
       uses: docker/bake-action@v4
       with:
         push: true
-        set: |
-          *.platform=linux/amd64
-        files: |
-          docker-bake.hcl
-          build.json
-
-    - name: Set output variables
-      run: .github/workflows/extract-docker-image-names.sh >> "${GITHUB_OUTPUT}"
-      env:
-        BAKE_METADATA: ${{ steps.build-amd64.outputs.metadata }}
-
-    # Here we build arm64 images (with help of QEMU virtualization)
-    # and upload both amd64 and arm64 images to ghcr.io
-    - name: Build ARM64 and upload to ghcr.io 🍎📤
-      id: build-upload
-      if: false
-      uses: docker/bake-action@v4
-      with:
-          # TODO: Actually push, add tags first though!
-        load: true
-        push: false
-          # Using provenance to disable default attestation so it will build only desired images:
-          # https://github.com/orgs/community/discussions/45969
+                  # Using provenance to disable default attestation so it will build only desired images:
+                  # https://github.com/orgs/community/discussions/45969
         provenance: false
-          # NOTE: linux/amd64 images are taken from previous step
         set: |
-          *.platform=linux/amd64,linux/arm64
+          *.platform=${{ 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
 
     - name: Set output variables
-      if: false
       id: bake_metadata
-      run: .github/workflows/extract-docker-image-names.sh >> "${GITHUB_OUTPUT}"
+      run: |
+        .github/workflows/extract-docker-image-names.sh | tee -a "${GITHUB_OUTPUT}"
       env:
-        BAKE_METADATA: ${{ steps.build-upload.outputs.metadata }}
+        BAKE_METADATA: ${{ steps.build.outputs.metadata }}
diff --git a/.github/workflows/docker-publish.yml b/.github/workflows/docker-publish.yml
index 6adc5370eb..259df9b03e 100644
--- a/.github/workflows/docker-publish.yml
+++ b/.github/workflows/docker-publish.yml
@@ -1,7 +1,8 @@
-name: Publish images to DockerHub
+name: Publish images to Docker container registries
 
 env:
-  OWNER: ${{ github.repository_owner }}
+    # https://github.com/docker/metadata-action?tab=readme-ov-file#environment-variables
+  DOCKER_METADATA_PR_HEAD_SHA: true
 
 on:
   workflow_call:
@@ -14,25 +15,23 @@ on:
         description: Images built in build step
         required: true
         type: string
+      registry:
+        description: Docker container registry
+        required: true
+        type: string
 
 jobs:
-  tag-push:
-    runs-on: ubuntu-latest
+
+  release:
+    runs-on: ${{ inputs.runsOn }}
     timeout-minutes: 30
     strategy:
       fail-fast: true
       matrix:
-        image: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
-    defaults:
-      run:
-        shell: bash
-        working-directory: .docker
-    permissions:
-      packages: read
+        target: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
 
     steps:
-    - name: Checkout Repo ⚡️
-      uses: actions/checkout@v4
+    - uses: actions/checkout@v4
 
     - name: Login to GitHub Container Registry 🔑
       uses: docker/login-action@v3
@@ -43,6 +42,7 @@ jobs:
 
     - name: Login to DockerHub 🔑
       uses: docker/login-action@v3
+      if: inputs.registry == 'docker.io'
       with:
         registry: docker.io
         username: ${{ secrets.DOCKER_USERNAME }}
@@ -52,33 +52,31 @@ jobs:
       id: build_vars
       run: |
         vars=$(cat build.json | jq -c '[.variable | to_entries[] | {"key": .key, "value": .value.default}] | from_entries')
-        echo "vars=$vars"
-        echo "vars=$vars" >> "${GITHUB_OUTPUT}"
+        echo "vars=$vars" | tee -a "${GITHUB_OUTPUT}"
 
-    - name: Docker meta 📝
+    - name: Docker meta
       id: meta
       uses: docker/metadata-action@v5
-      env: ${{ fromJson(steps.build_vars.outputs.vars) }}
+      env: ${{ fromJSON(steps.build_vars.outputs.vars) }}
       with:
-        images: |
-          name=docker.io/${{ env.OWNER }}/${{ matrix.image }}
+                  # e.g. ghcr.io/aiidalab/full-stack
+        images: ${{ inputs.registry }}/${{ github.repository_owner }}/${{ matrix.target }}
         tags: |
+          type=ref,event=pr
           type=edge,enable={{is_default_branch}}
-          type=match,pattern=v(\d+\.\d+.\d+),group=1
-          type=raw,value={{tag}},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
-          type=raw,value=python-${{ env.PYTHON_VERSION }},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
-          type=raw,value=postgresql-${{ env.PGSQL_VERSION }},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
+          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 src image tag
+    - name: Determine source image
       id: images
       run: |
         src=$(echo '${{ inputs.images }}'| jq -cr '.[("${{ matrix.target }}"|ascii_upcase|sub("-"; "_"; "g")) + "_IMAGE"]')
-        echo "src=$src"
-        echo "src=$src" >> "${GITHUB_OUTPUT}"
+        echo "src=$src" | tee -a "${GITHUB_OUTPUT}"
 
-    - name: Push image to docker.io
+    - name: Push image
       uses: akhilerm/tag-push-action@v2.2.0
-      if: false # TODO: Enable this!
       with:
         src: ${{ steps.images.outputs.src }}
         dst: ${{ steps.meta.outputs.tags }}
diff --git a/.github/workflows/docker-test.yml b/.github/workflows/docker-test.yml
index b06bd41ddd..2cc40f6580 100644
--- a/.github/workflows/docker-test.yml
+++ b/.github/workflows/docker-test.yml
@@ -11,15 +11,16 @@ on:
         description: Images built in build step
         required: true
         type: string
+      target:
+        description: Target image for testing
+        required: true
+        type: string
 
 jobs:
 
   test:
     runs-on: ${{ inputs.runsOn }}
-    timeout-minutes: 30
-    strategy:
-      matrix:
-        target: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
+    timeout-minutes: 20
     defaults:
       run:
         shell: bash
@@ -38,7 +39,7 @@ jobs:
         password: ${{ secrets.GITHUB_TOKEN }}
 
     - name: Set Up Python 🐍
-      if: ${{ inputs.runsOn != 'ARM64' }}
+      if: ${{ startsWith(inputs.runsOn, 'ubuntu') }}
       uses: actions/setup-python@v5
       with:
         python-version: '3.11'
@@ -50,5 +51,6 @@ jobs:
         pip freeze
 
     - name: Run tests
+              # TODO: This probably needs tweaking
       run: pytest -s
       env: ${{ fromJSON(inputs.images) }}
diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index c5dbb92441..c0269e773c 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -3,6 +3,8 @@ name: Build, test and push Docker Images
 on:
   pull_request:
     paths-ignore:
+    - '**.md'
+    - '**.txt'
     - docs/**
     - tests/**
   push:
@@ -22,24 +24,56 @@ concurrency:
   group: ${{ github.workflow }}-${{ github.ref }}
   cancel-in-progress: true
 
+env:
+  FORCE_COLOR: 1
+
 jobs:
   build:
     uses: ./.github/workflows/docker-build.yml
     with:
       runsOn: ubuntu-22.04
+      platforms: linux/amd64,linux/arm64
 
-  test:
+  test-amd64:
     needs: build
     uses: ./.github/workflows/docker-test.yml
     strategy:
       matrix:
-        runsOn: [ARM64, ubuntu-22.04]
+        target: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
+    with:
+      runsOn: ubuntu-22.04
+      images: ${{ needs.build.outputs.images }}
+
+  # IMPORTANT: To save arm64 runners resources,
+  # we run the test only when pushing to main.
+  # We also only test the aiida-core-dev image
+  test-arm64:
+    needs: build
+    if: >-
+      github.repository == 'aiidateam/aiida-core'
+      && (github.ref_type == 'tag' || github.ref_name == 'main')
+    uses: ./.github/workflows/docker-test.yml
     with:
-      runsOn: ${{ matrix.runsOn }}
-      images: ${{ needs.build.images }}
+      runsOn: buildjet-4vcpu-ubuntu-2204-arm
+      images: ${{ needs.build.outputs.images }}
+      target: aiida-core-dev
 
-  publish:
-    if: github.repository == 'aiidateam/aiida-core' && (github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/v'))
-    needs: [build, test]
+  publish-ghcr:
+    needs: [build, test-amd64]
     uses: ./.github/workflows/docker-publish.yml
     secrets: inherit
+    with:
+      runsOn: ubuntu-22.04
+      images: ${{ needs.build.outputs.images }}
+      registry: ghcr.io
+
+  publish-dockerhub:
+    if: >-
+      github.repository == 'aiidateam/aiida-core'
+      && (github.ref_type == 'tag' || github.ref_name == 'main')
+    needs: [build, test-amd64, test-arm64, publish-ghcr]
+    uses: ./.github/workflows/docker-publish.yml
+    secrets: inherit
+    with:
+      images: ${{ needs.build.outputs.images }}
+      registry: docker.io
diff --git a/.github/workflows/extract-docker-image-names.sh b/.github/workflows/extract-docker-image-names.sh
index c40c602904..fd642555a1 100755
--- a/.github/workflows/extract-docker-image-names.sh
+++ b/.github/workflows/extract-docker-image-names.sh
@@ -2,47 +2,53 @@
 
 set -euo pipefail
 
-# Extract image names together with their digests
-# to uniquely identify newly built images in subsequent steps.
-
-# TODO: Make these examples specific to aiida-core
+# Extract image names together with their sha256 digests
+# from the docker/bake-action metadata output.
+# These together uniquely identify newly built images.
 #
+# TODO: Make these examples specific to aiida-core
+
 # The input to this script is a JSON string passed via BAKE_METADATA env variable
 # Here's example input (trimmed to relevant bits):
-# BAKE_META: {
+# BAKE_METADATA: {
 #    "base": {
-#      "buildx.build.ref": "builder-9dc30f03-42f5-4fd5-8c9a-0d54be5ad996/builder-9dc30f03-42f5-4fd5-8c9a-0d54be5ad9960/jex1w6zvslbbomtkedn4no62l",
-#      "containerimage.config.digest": "sha256:b76dc61672dd0efbd586d56393d3a57f6309654e6903d738168892bc09017e8b",
 #      "containerimage.descriptor": {
 #        "mediaType": "application/vnd.docker.distribution.manifest.v2+json",
 #        "digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
 #        "size": 6170,
-#        "platform": {
-#          "architecture": "amd64",
-#          "os": "linux"
-#        }
 #      },
 #      "containerimage.digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
-#      "image.name": "ghcr.io/aiidalab/base:pr-439,ghcr.io/aiidalab/base:sha-a0cd2be"
+#      "image.name": "ghcr.io/aiidalab/base"
 #    },
 #    "base-with-services": {
+#      "image.name": "ghcr.io/aiidalab/base-with-services"
 #       "containerimage.digest": "sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
 #       "...": ""
 #    }
 #    "full-stack": {
-#       "containerimage.digest": "sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
-#       "...": ""
+#      "image.name": "ghcr.io/aiidalab/full-stack"
+#      "containerimage.digest": "sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
+#      "...": ""
+#    }
+#    "lab": {
+#      "image.name": "ghcr.io/aiidalab/lab"
+#      "containerimage.digest": "sha256:4d9be090da287fcdf2d4658bb82f78bad791ccd15dac9af594fb8306abe47e97",
+#      "...": ""
 #    }
 #  }
 #
 # Example output (real output is on one line):
 #
 # images={
-#   "BASE_IMAGE":"ghcr.io/aiidalab/base:pr-439@sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
-#   "BASE_WITH_SERVICES_IMAGE":"ghcr.io/aiidalab/base-with-services:pr-439@sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
-#   "FULL_STACK_IMAGE":"ghcr.io/aiidalab/full-stack:pr-439@sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
-#   "LAB_IMAGE":"ghcr.io/aiidalab/lab:pr-439@sha256:4d9be090da287fcdf2d4658bb82f78bad791ccd15dac9af594fb8306abe47e97"
+#   "BASE_IMAGE": "ghcr.io/aiidalab/base@sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#   "BASE_WITH_SERVICES_IMAGE": "ghcr.io/aiidalab/base-with-services@sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
+#   "FULL_STACK_IMAGE": "ghcr.io/aiidalab/full-stack@sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
+#   "LAB_IMAGE": "ghcr.io/aiidalab/lab@sha256:4d9be090da287fcdf2d4658bb82f78bad791ccd15dac9af594fb8306abe47e97"
 # }
+#
+# This json output is later turned to environment variables using fromJson() GHA builtin
+# (e.g. BASE_IMAGE=ghcr.io/aiidalab/base@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!"

From 9c0c257120a51bd84b36626f3e0a16d1e72b4816 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Thu, 16 May 2024 08:58:29 +0100
Subject: [PATCH 08/43] Fix test-amd64

---
 .github/workflows/docker.yml | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index c0269e773c..df4578c023 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -1,4 +1,4 @@
-name: Build, test and push Docker Images
+name: Docker Images
 
 on:
   pull_request:
@@ -43,6 +43,7 @@ jobs:
     with:
       runsOn: ubuntu-22.04
       images: ${{ needs.build.outputs.images }}
+      target: ${{ matrix.target }}
 
   # IMPORTANT: To save arm64 runners resources,
   # we run the test only when pushing to main.

From e16c127bafdb8d5516c195b19abc44cc3687d1c6 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Thu, 16 May 2024 09:00:31 +0100
Subject: [PATCH 09/43] One more fix

---
 .github/workflows/docker.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index df4578c023..ee7ce035e2 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -76,5 +76,6 @@ jobs:
     uses: ./.github/workflows/docker-publish.yml
     secrets: inherit
     with:
+      runsOn: ubuntu-22.04
       images: ${{ needs.build.outputs.images }}
       registry: docker.io

From f088c2941ca5b169cc9500b05dd155e06b418bbf Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Thu, 16 May 2024 09:03:09 +0100
Subject: [PATCH 10/43] Don't run ci-code on push

---
 .github/workflows/ci-code.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/ci-code.yml b/.github/workflows/ci-code.yml
index 9ff7b8106b..a1a869e31f 100644
--- a/.github/workflows/ci-code.yml
+++ b/.github/workflows/ci-code.yml
@@ -2,7 +2,7 @@ name: continuous-integration-code
 
 on:
   push:
-    branches-ignore: [gh-pages]
+    branches: [main]
   pull_request:
     branches-ignore: [gh-pages]
     paths-ignore: [docs/**]

From 9491a2e2df700d5f346aecf51c65008791c66354 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Thu, 16 May 2024 09:12:09 +0100
Subject: [PATCH 11/43] workdir

---
 .github/workflows/docker-build.yml   | 8 ++++----
 .github/workflows/docker-publish.yml | 6 +++++-
 .github/workflows/docker-test.yml    | 4 ++--
 3 files changed, 11 insertions(+), 7 deletions(-)

diff --git a/.github/workflows/docker-build.yml b/.github/workflows/docker-build.yml
index 0784c696f3..fcc3da6e63 100644
--- a/.github/workflows/docker-build.yml
+++ b/.github/workflows/docker-build.yml
@@ -26,9 +26,8 @@ jobs:
     timeout-minutes: 60
     defaults:
       run:
-            # Make sure we fail if any command in a piped command sequence fails
+        # Make sure we fail if any command in a piped command sequence fails
         shell: bash -e -o pipefail {0}
-        working-directory: .docker
 
     outputs:
       images: ${{ steps.bake_metadata.outputs.images }}
@@ -57,8 +56,9 @@ jobs:
       uses: docker/bake-action@v4
       with:
         push: true
-                  # Using provenance to disable default attestation so it will build only desired images:
-                  # https://github.com/orgs/community/discussions/45969
+        workdir: .docker/
+        # Using provenance to disable default attestation so it will build only desired images:
+        # https://github.com/orgs/community/discussions/45969
         provenance: false
         set: |
           *.platform=${{ inputs.platforms }}
diff --git a/.github/workflows/docker-publish.yml b/.github/workflows/docker-publish.yml
index 259df9b03e..ca383c6e57 100644
--- a/.github/workflows/docker-publish.yml
+++ b/.github/workflows/docker-publish.yml
@@ -29,6 +29,11 @@ jobs:
       fail-fast: true
       matrix:
         target: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
+    defaults:
+      run:
+        # Make sure we fail if any command in a piped command sequence fails
+        shell: bash -e -o pipefail {0}
+        working-directory: .docker
 
     steps:
     - uses: actions/checkout@v4
@@ -59,7 +64,6 @@ jobs:
       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
diff --git a/.github/workflows/docker-test.yml b/.github/workflows/docker-test.yml
index 2cc40f6580..cc854b636c 100644
--- a/.github/workflows/docker-test.yml
+++ b/.github/workflows/docker-test.yml
@@ -23,7 +23,8 @@ jobs:
     timeout-minutes: 20
     defaults:
       run:
-        shell: bash
+        # Make sure we fail if any command in a piped command sequence fails
+        shell: bash -e -o pipefail {0}
         working-directory: .docker
 
     steps:
@@ -51,6 +52,5 @@ jobs:
         pip freeze
 
     - name: Run tests
-              # TODO: This probably needs tweaking
       run: pytest -s
       env: ${{ fromJSON(inputs.images) }}

From d4703788b12a146026059df0b80120ca781230e6 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Thu, 16 May 2024 09:24:01 +0100
Subject: [PATCH 12/43] Fix test-install?

---
 .github/workflows/test-install.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test-install.yml b/.github/workflows/test-install.yml
index c72c1f4ba6..4f66ea6d2a 100644
--- a/.github/workflows/test-install.yml
+++ b/.github/workflows/test-install.yml
@@ -216,7 +216,7 @@ jobs:
       run: sudo apt update && sudo apt install postgresql graphviz
 
     - name: Install aiida-core
-      uses: .github/actions/install-aiida-core
+      uses: ./.github/actions/install-aiida-core
       with:
         python-version: ${{ matrix.python-version }}
         extras: '[atomic_tools, docs, notebook, rest, tests, tui]'

From 8a2941d0d6b7b7e2a82d2b4d78ee7345fde57ebb Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Thu, 16 May 2024 10:55:58 +0100
Subject: [PATCH 13/43] Build only amd64

---
 .github/workflows/docker.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index ee7ce035e2..3f49093d40 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -32,7 +32,7 @@ jobs:
     uses: ./.github/workflows/docker-build.yml
     with:
       runsOn: ubuntu-22.04
-      platforms: linux/amd64,linux/arm64
+      platforms: linux/amd64
 
   test-amd64:
     needs: build

From 6c4fe7b3392b2fc5119d261231bfed4710f54dd2 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Thu, 16 May 2024 11:14:52 +0100
Subject: [PATCH 14/43] Docker: Pintesting environment

---
 .docker/requirements.in           |  4 ++++
 .docker/requirements.txt          | 40 ++++++++++++++++++++++++++-----
 .github/workflows/docker-test.yml |  6 +----
 3 files changed, 39 insertions(+), 11 deletions(-)
 create mode 100644 .docker/requirements.in

diff --git a/.docker/requirements.in b/.docker/requirements.in
new file mode 100644
index 0000000000..4b5c21b59d
--- /dev/null
+++ b/.docker/requirements.in
@@ -0,0 +1,4 @@
+docker
+pytest
+requests
+pytest-docker
diff --git a/.docker/requirements.txt b/.docker/requirements.txt
index 85be15c317..e867f8766e 100644
--- a/.docker/requirements.txt
+++ b/.docker/requirements.txt
@@ -1,6 +1,34 @@
-docker
-pytest
-requests
-tabulate
-pytest-docker
-docker-compose
+# This file was autogenerated by uv via the following command:
+#    uv pip compile requirements.in
+attrs==23.2.0
+    # via pytest-docker
+certifi==2024.2.2
+    # via requests
+charset-normalizer==3.3.2
+    # via requests
+docker==7.0.0
+    # via -r requirements.in
+idna==3.7
+    # via requests
+iniconfig==2.0.0
+    # via pytest
+packaging==24.0
+    # via
+    #   docker
+    #   pytest
+pluggy==1.5.0
+    # via pytest
+pytest==8.2.0
+    # via
+    #   -r requirements.in
+    #   pytest-docker
+pytest-docker==3.1.1
+    # via -r requirements.in
+requests==2.31.0
+    # via
+    #   -r requirements.in
+    #   docker
+urllib3==2.2.1
+    # via
+    #   docker
+    #   requests
diff --git a/.github/workflows/docker-test.yml b/.github/workflows/docker-test.yml
index cc854b636c..5e124fa625 100644
--- a/.github/workflows/docker-test.yml
+++ b/.github/workflows/docker-test.yml
@@ -23,8 +23,6 @@ jobs:
     timeout-minutes: 20
     defaults:
       run:
-        # Make sure we fail if any command in a piped command sequence fails
-        shell: bash -e -o pipefail {0}
         working-directory: .docker
 
     steps:
@@ -47,9 +45,7 @@ jobs:
         cache: pip
 
     - name: Install dependencies 📦
-      run: |
-        pip install -r requirements.txt
-        pip freeze
+      run: pip install -r requirements.txt --no-deps
 
     - name: Run tests
       run: pytest -s

From 6d71fc0c9c389cf6ee4f412c81a06ce5e6e35380 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 21 May 2024 20:12:11 +0100
Subject: [PATCH 15/43] Build amd64 first

---
 .github/workflows/docker.yml | 33 ++++++++++++++++++++-------------
 1 file changed, 20 insertions(+), 13 deletions(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index 3f49093d40..98ed399e04 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -28,26 +28,42 @@ env:
   FORCE_COLOR: 1
 
 jobs:
-  build:
+  # We build only amd64 first to catch failures faster.
+  build-amd64:
     uses: ./.github/workflows/docker-build.yml
     with:
       runsOn: ubuntu-22.04
       platforms: linux/amd64
 
   test-amd64:
-    needs: build
+    needs: build-amd64
     uses: ./.github/workflows/docker-test.yml
     strategy:
       matrix:
         target: [aiida-core-base, aiida-core-with-services, aiida-core-dev]
     with:
       runsOn: ubuntu-22.04
-      images: ${{ needs.build.outputs.images }}
+      images: ${{ needs.build-amd64.outputs.images }}
       target: ${{ matrix.target }}
 
+  build:
+    uses: ./.github/workflows/docker-build.yml
+    with:
+      runsOn: ubuntu-22.04
+      platforms: linux/amd64,linux/arm64
+
+  publish-ghcr:
+    needs: [build, test-amd64]
+    uses: ./.github/workflows/docker-publish.yml
+    secrets: inherit
+    with:
+      runsOn: ubuntu-22.04
+      images: ${{ needs.build.outputs.images }}
+      registry: ghcr.io
+
   # IMPORTANT: To save arm64 runners resources,
   # we run the test only when pushing to main.
-  # We also only test the aiida-core-dev image
+  # We also only test the aiida-core-dev image.
   test-arm64:
     needs: build
     if: >-
@@ -59,15 +75,6 @@ jobs:
       images: ${{ needs.build.outputs.images }}
       target: aiida-core-dev
 
-  publish-ghcr:
-    needs: [build, test-amd64]
-    uses: ./.github/workflows/docker-publish.yml
-    secrets: inherit
-    with:
-      runsOn: ubuntu-22.04
-      images: ${{ needs.build.outputs.images }}
-      registry: ghcr.io
-
   publish-dockerhub:
     if: >-
       github.repository == 'aiidateam/aiida-core'

From ff0c49f4c4dbecbd3dd00aa20ecc714f96540410 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 21 May 2024 20:18:19 +0100
Subject: [PATCH 16/43] Add target option to pytest

---
 .docker/tests/conftest.py         | 32 +++++++++++++++++++++----------
 .github/workflows/docker-test.yml |  2 +-
 2 files changed, 23 insertions(+), 11 deletions(-)

diff --git a/.docker/tests/conftest.py b/.docker/tests/conftest.py
index 9eb79ddede..2b6915b559 100644
--- a/.docker/tests/conftest.py
+++ b/.docker/tests/conftest.py
@@ -3,17 +3,29 @@
 
 import pytest
 
+TARGETS = ('aiida-core-base', 'aiida-core-base-with-services', 'aiida-core-dev')
 
-@pytest.fixture(
-    scope='session',
-    params=[
-        'aiida-core-base',
-        'aiida-core-with-services',
-        'aiida-core-dev',
-    ],
-)
-def variant(request):
-    return request.param
+
+def target_checker(value):
+    msg = f"Invalid image target '{value}', must be one of: {TARGETS}"
+    if value not in TARGETS:
+        raise pytest.UsageError(msg)
+    return value
+
+
+def pytest_addoption(parser):
+    parser.addoption(
+        '--target',
+        action='store',
+        required=True,
+        help='target (image name) of the docker-compose file to use.',
+        type=target_checker,
+    )
+
+
+@pytest.fixture(scope='session')
+def variant(pytestconfig):
+    return pytestconfig.getoption('target')
 
 
 @pytest.fixture(scope='session')
diff --git a/.github/workflows/docker-test.yml b/.github/workflows/docker-test.yml
index 5e124fa625..d6f2085a5c 100644
--- a/.github/workflows/docker-test.yml
+++ b/.github/workflows/docker-test.yml
@@ -48,5 +48,5 @@ jobs:
       run: pip install -r requirements.txt --no-deps
 
     - name: Run tests
-      run: pytest -s
+      run: pytest -s --target ${{ inputs.target }}
       env: ${{ fromJSON(inputs.images) }}

From a9e6290d0e914409c45f27e52f4aaf1a0a650c12 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 21 May 2024 21:21:55 +0100
Subject: [PATCH 17/43] wtf

---
 .docker/pytest.ini                | 2 +-
 .docker/tests/conftest.py         | 6 +++---
 .github/workflows/docker-test.yml | 2 +-
 3 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/.docker/pytest.ini b/.docker/pytest.ini
index d1e7877377..e6c356c3eb 100644
--- a/.docker/pytest.ini
+++ b/.docker/pytest.ini
@@ -1,5 +1,5 @@
 [pytest]
 minversion = 7.0
-addopts = -ra -q
+addopts = -ra -q --strict-markers
 testpaths =
     tests
diff --git a/.docker/tests/conftest.py b/.docker/tests/conftest.py
index 2b6915b559..72d6bab9e1 100644
--- a/.docker/tests/conftest.py
+++ b/.docker/tests/conftest.py
@@ -15,7 +15,7 @@ def target_checker(value):
 
 def pytest_addoption(parser):
     parser.addoption(
-        '--target',
+        '--variant',
         action='store',
         required=True,
         help='target (image name) of the docker-compose file to use.',
@@ -25,11 +25,11 @@ def pytest_addoption(parser):
 
 @pytest.fixture(scope='session')
 def variant(pytestconfig):
-    return pytestconfig.getoption('target')
+    return pytestconfig.getoption('variant')
 
 
 @pytest.fixture(scope='session')
-def docker_compose_file(pytestconfig, variant):
+def docker_compose_file(variant):
     return f'docker-compose.{variant}.yml'
 
 
diff --git a/.github/workflows/docker-test.yml b/.github/workflows/docker-test.yml
index d6f2085a5c..ee294974a2 100644
--- a/.github/workflows/docker-test.yml
+++ b/.github/workflows/docker-test.yml
@@ -48,5 +48,5 @@ jobs:
       run: pip install -r requirements.txt --no-deps
 
     - name: Run tests
-      run: pytest -s --target ${{ inputs.target }}
+      run: pytest -s --target ${{ inputs.target }} tests/
       env: ${{ fromJSON(inputs.images) }}

From d8b979c0eb1d67225877e5f1bede2a1aae3bcf1b Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 21 May 2024 23:02:19 +0100
Subject: [PATCH 18/43] Fix

---
 .github/workflows/docker-test.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/docker-test.yml b/.github/workflows/docker-test.yml
index ee294974a2..67b9875435 100644
--- a/.github/workflows/docker-test.yml
+++ b/.github/workflows/docker-test.yml
@@ -48,5 +48,5 @@ jobs:
       run: pip install -r requirements.txt --no-deps
 
     - name: Run tests
-      run: pytest -s --target ${{ inputs.target }} tests/
+      run: pytest -s --variant ${{ inputs.target }} tests/
       env: ${{ fromJSON(inputs.images) }}

From 9f9b694848f2033e76c6d5163cf86255d3085f03 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 21 May 2024 23:08:37 +0100
Subject: [PATCH 19/43] Full build needs test-amd64

---
 .github/workflows/docker.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index 98ed399e04..3f80a6aaf3 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -47,6 +47,7 @@ jobs:
       target: ${{ matrix.target }}
 
   build:
+    needs: test-amd64
     uses: ./.github/workflows/docker-build.yml
     with:
       runsOn: ubuntu-22.04

From 4c906c0111a54b41c92613e7ff3b0a42ccf2c11d Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 21 May 2024 23:09:24 +0100
Subject: [PATCH 20/43] Fix

---
 .docker/tests/conftest.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.docker/tests/conftest.py b/.docker/tests/conftest.py
index 72d6bab9e1..968e941b29 100644
--- a/.docker/tests/conftest.py
+++ b/.docker/tests/conftest.py
@@ -3,7 +3,7 @@
 
 import pytest
 
-TARGETS = ('aiida-core-base', 'aiida-core-base-with-services', 'aiida-core-dev')
+TARGETS = ('aiida-core-base', 'aiida-core-with-services', 'aiida-core-dev')
 
 
 def target_checker(value):

From d9443f568175e7d1e0a48d3bea4853cd56fa7827 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Tue, 21 May 2024 23:12:03 +0100
Subject: [PATCH 21/43] Fix docker-compose files

---
 .docker/docker-compose.aiida-core-base.yml          | 2 +-
 .docker/docker-compose.aiida-core-dev.yml           | 2 +-
 .docker/docker-compose.aiida-core-with-services.yml | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/.docker/docker-compose.aiida-core-base.yml b/.docker/docker-compose.aiida-core-base.yml
index 4524938065..478d752db4 100644
--- a/.docker/docker-compose.aiida-core-base.yml
+++ b/.docker/docker-compose.aiida-core-base.yml
@@ -29,7 +29,7 @@ services:
       retries: 10
 
   aiida:
-    image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-core-base}:${TAG:-latest}
+    image: ${REGISTRY:-}${AIIDA_CORE_BASE_IMAGE:-aiidateam/aiida-core-base}${TAG:-}
     environment:
       RMQHOST: messaging
       TZ: Europe/Zurich
diff --git a/.docker/docker-compose.aiida-core-dev.yml b/.docker/docker-compose.aiida-core-dev.yml
index c07fb3a5cf..b59f6484a5 100644
--- a/.docker/docker-compose.aiida-core-dev.yml
+++ b/.docker/docker-compose.aiida-core-dev.yml
@@ -3,7 +3,7 @@ version: '3.4'
 services:
 
   aiida:
-    image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-core-dev}:${TAG:-latest}
+    image: ${REGISTRY:-}${AIIDA_CORE_DEV_IMAGE:-aiidateam/aiida-core-dev}${TAG:-}
     environment:
       TZ: Europe/Zurich
       SETUP_DEFAULT_AIIDA_PROFILE: 'true'
diff --git a/.docker/docker-compose.aiida-core-with-services.yml b/.docker/docker-compose.aiida-core-with-services.yml
index 445259b428..73cf83e7e3 100644
--- a/.docker/docker-compose.aiida-core-with-services.yml
+++ b/.docker/docker-compose.aiida-core-with-services.yml
@@ -3,7 +3,7 @@ version: '3.4'
 services:
 
   aiida:
-    image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-core-with-services}:${TAG:-latest}
+    image: ${REGISTRY:-}${AIIDA_CORE_WITH_SERVICES_IMAGE:-aiidateam/aiida-core-with-services}${TAG:-}
     environment:
       TZ: Europe/Zurich
       SETUP_DEFAULT_AIIDA_PROFILE: 'true'

From 2fe8562359b61c9fdc66ad182a3217872b5538f8 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 01:26:55 +0100
Subject: [PATCH 22/43] update uv

---
 .github/actions/install-aiida-core/action.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/actions/install-aiida-core/action.yml b/.github/actions/install-aiida-core/action.yml
index aacbe774a4..700e565034 100644
--- a/.github/actions/install-aiida-core/action.yml
+++ b/.github/actions/install-aiida-core/action.yml
@@ -28,7 +28,7 @@ runs:
   - name: Install uv installer
     run: curl --proto '=https' --tlsv1.2 -LsSf https://${{ env.UV_URL }} | sh
     env:
-      UV_VERSION: 0.1.35
+      UV_VERSION: 0.1.44
       UV_URL: github.com/astral-sh/uv/releases/download/$UV_VERSION/uv-installer.sh
     shell: bash
 

From eb69696e4d76ddf1e001cb2bc8c6de9a28abffd0 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 02:20:43 +0100
Subject: [PATCH 23/43] Fix test-install.yml test

---
 .github/workflows/test-install.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test-install.yml b/.github/workflows/test-install.yml
index 4f66ea6d2a..a3bf124cd1 100644
--- a/.github/workflows/test-install.yml
+++ b/.github/workflows/test-install.yml
@@ -219,7 +219,7 @@ jobs:
       uses: ./.github/actions/install-aiida-core
       with:
         python-version: ${{ matrix.python-version }}
-        extras: '[atomic_tools, docs, notebook, rest, tests, tui]'
+        extras: '[atomic_tools,docs,notebook,rest,tests,tui]'
         from-requirements: 'false'
 
     - name: Setup AiiDA environment

From a06b5492345a2594e458168e750b71ac6afdea1f Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 02:23:11 +0100
Subject: [PATCH 24/43] Decrease timeout

---
 .docker/tests/conftest.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.docker/tests/conftest.py b/.docker/tests/conftest.py
index 968e941b29..51be602d5b 100644
--- a/.docker/tests/conftest.py
+++ b/.docker/tests/conftest.py
@@ -54,7 +54,7 @@ def is_container_ready():
         return '✔ broker:' in output and 'Daemon is running' in output
 
     docker_services.wait_until_responsive(
-        timeout=600.0,
+        timeout=300.0,
         pause=2,
         check=lambda: is_container_ready(),
     )

From b7f81361630bfce47b079c08ae8aca2df54364ba Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 02:49:38 +0100
Subject: [PATCH 25/43] Fix comments in Dockerfile

---
 .docker/aiida-core-base/Dockerfile | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.docker/aiida-core-base/Dockerfile b/.docker/aiida-core-base/Dockerfile
index 47f517d2fe..7de1ddb5bd 100644
--- a/.docker/aiida-core-base/Dockerfile
+++ b/.docker/aiida-core-base/Dockerfile
@@ -1,7 +1,7 @@
 # syntax=docker/dockerfile:1
 
 # Inspired by jupyter's docker-stacks-fundation image:
-# https://github.com/jupyter/docker-stacks/blob/main/docker-stacks-foundation/Dockerfile
+# https://github.com/jupyter/docker-stacks/tree/main/images/docker-stacks-foundation/Dockerfile
 
 ARG BASE=ubuntu:22.04
 
@@ -87,7 +87,7 @@ RUN sed -i 's/^#force_color_prompt=yes/force_color_prompt=yes/' /etc/skel/.bashr
    # Add call to conda init script see https://stackoverflow.com/a/58081608/4413446
    echo 'eval "$(command conda shell.bash hook 2> /dev/null)"' >> /etc/skel/.bashrc
 
-# Create SYSTEM_USER with name jovyan user with UID=1000 and in the 'users' group
+# Create $SYSTEM_USER user with UID=1000 and 'users' group
 # and make sure these dirs are writable by the `users` group.
 RUN echo "auth requisite pam_deny.so" >> /etc/pam.d/su && \
     sed -i.bak -e 's/^%admin/#%admin/' /etc/sudoers && \
@@ -112,7 +112,7 @@ ARG MAMBA_VERSION
 #   Similar projects using Micromamba:
 #     - Micromamba-Docker: <https://github.com/mamba-org/micromamba-docker>
 #     - repo2docker: <https://github.com/jupyterhub/repo2docker>
-# Install Python, Mamba and jupyter_core
+# Install Python, Mamba
 # Cleanup temporary files and remove Micromamba
 # Correct permissions
 # Do all this in a single RUN command to avoid duplicating all of the

From fad7c282cddb74b1982ee7a76134d73d6b828e73 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 02:50:47 +0100
Subject: [PATCH 26/43] Temporarily enable arm64 testing

---
 .github/workflows/docker.yml | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index 3f80a6aaf3..cd40327fbb 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -67,9 +67,6 @@ jobs:
   # We also only test the aiida-core-dev image.
   test-arm64:
     needs: build
-    if: >-
-      github.repository == 'aiidateam/aiida-core'
-      && (github.ref_type == 'tag' || github.ref_name == 'main')
     uses: ./.github/workflows/docker-test.yml
     with:
       runsOn: buildjet-4vcpu-ubuntu-2204-arm

From 115b2f44363f428209f12f2c7b55743487066e48 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 03:00:09 +0100
Subject: [PATCH 27/43] Update comments

---
 .../workflows/extract-docker-image-names.sh   | 23 ++++++++-----------
 1 file changed, 10 insertions(+), 13 deletions(-)

diff --git a/.github/workflows/extract-docker-image-names.sh b/.github/workflows/extract-docker-image-names.sh
index fd642555a1..ca72b54040 100755
--- a/.github/workflows/extract-docker-image-names.sh
+++ b/.github/workflows/extract-docker-image-names.sh
@@ -6,8 +6,6 @@ set -euo pipefail
 # from the docker/bake-action metadata output.
 # These together uniquely identify newly built images.
 #
-# TODO: Make these examples specific to aiida-core
-
 # 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: {
@@ -20,18 +18,18 @@ set -euo pipefail
 #      "containerimage.digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
 #      "image.name": "ghcr.io/aiidalab/base"
 #    },
-#    "base-with-services": {
-#      "image.name": "ghcr.io/aiidalab/base-with-services"
+#    "aiida-core-base": {
+#      "image.name": "ghcr.io/aiidateam/aiida-core-base"
 #       "containerimage.digest": "sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
 #       "...": ""
 #    }
-#    "full-stack": {
-#      "image.name": "ghcr.io/aiidalab/full-stack"
+#    "aiida-core-with-services": {
+#      "image.name": "ghcr.io/aiidateam/aiida-core-with-services"
 #      "containerimage.digest": "sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
 #      "...": ""
 #    }
-#    "lab": {
-#      "image.name": "ghcr.io/aiidalab/lab"
+#    "aiida-core-dev": {
+#      "image.name": "ghcr.io/aiidateam/aiida-core-with-services"
 #      "containerimage.digest": "sha256:4d9be090da287fcdf2d4658bb82f78bad791ccd15dac9af594fb8306abe47e97",
 #      "...": ""
 #    }
@@ -40,14 +38,13 @@ set -euo pipefail
 # Example output (real output is on one line):
 #
 # images={
-#   "BASE_IMAGE": "ghcr.io/aiidalab/base@sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
-#   "BASE_WITH_SERVICES_IMAGE": "ghcr.io/aiidalab/base-with-services@sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
-#   "FULL_STACK_IMAGE": "ghcr.io/aiidalab/full-stack@sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
-#   "LAB_IMAGE": "ghcr.io/aiidalab/lab@sha256:4d9be090da287fcdf2d4658bb82f78bad791ccd15dac9af594fb8306abe47e97"
+#   "AIIDA_CORE_BASE_IMAGE": "ghcr.io/aiidalab/base@sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#   "AIIDA_CORE_WITH_SERVICES_IMAGE": "ghcr.io/aiidalab/base-with-services@sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
+#   "AIIDA_CORE_DEV_IMAGE": "ghcr.io/aiidalab/full-stack@sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
 # }
 #
 # This json output is later turned to environment variables using fromJson() GHA builtin
-# (e.g. BASE_IMAGE=ghcr.io/aiidalab/base@sha256:8e57a52b...)
+# (e.g. AIIDA_CORE_BASE_IMAGE=ghcr.io/aiidateam/aiida-core-base@sha256:8e57a52b...)
 # and these are in turn read in the docker-compose.<target>.yml files for tests.
 
 if [[ -z ${BAKE_METADATA-} ]];then

From 13f69c2e794e02120fc1ea06ea97eb739418be03 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 03:18:38 +0100
Subject: [PATCH 28/43] Downgrade pytest

---
 .docker/requirements.in  | 2 +-
 .docker/requirements.txt | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/.docker/requirements.in b/.docker/requirements.in
index 4b5c21b59d..cde218af15 100644
--- a/.docker/requirements.in
+++ b/.docker/requirements.in
@@ -1,4 +1,4 @@
 docker
-pytest
+pytest~=7.4
 requests
 pytest-docker
diff --git a/.docker/requirements.txt b/.docker/requirements.txt
index e867f8766e..ead7600f27 100644
--- a/.docker/requirements.txt
+++ b/.docker/requirements.txt
@@ -18,13 +18,13 @@ packaging==24.0
     #   pytest
 pluggy==1.5.0
     # via pytest
-pytest==8.2.0
+pytest==7.4.4
     # via
     #   -r requirements.in
     #   pytest-docker
 pytest-docker==3.1.1
     # via -r requirements.in
-requests==2.31.0
+requests==2.32.2
     # via
     #   -r requirements.in
     #   docker

From cc4bd580783a73216a40d933bfc06a083e485949 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 05:25:03 +0100
Subject: [PATCH 29/43] Fix ARM tests

---
 .docker/requirements.in           |  4 ----
 .docker/requirements.txt          | 38 ++++---------------------------
 .github/workflows/docker-test.yml |  2 +-
 3 files changed, 5 insertions(+), 39 deletions(-)
 delete mode 100644 .docker/requirements.in

diff --git a/.docker/requirements.in b/.docker/requirements.in
deleted file mode 100644
index cde218af15..0000000000
--- a/.docker/requirements.in
+++ /dev/null
@@ -1,4 +0,0 @@
-docker
-pytest~=7.4
-requests
-pytest-docker
diff --git a/.docker/requirements.txt b/.docker/requirements.txt
index ead7600f27..6c84d9fa30 100644
--- a/.docker/requirements.txt
+++ b/.docker/requirements.txt
@@ -1,34 +1,4 @@
-# This file was autogenerated by uv via the following command:
-#    uv pip compile requirements.in
-attrs==23.2.0
-    # via pytest-docker
-certifi==2024.2.2
-    # via requests
-charset-normalizer==3.3.2
-    # via requests
-docker==7.0.0
-    # via -r requirements.in
-idna==3.7
-    # via requests
-iniconfig==2.0.0
-    # via pytest
-packaging==24.0
-    # via
-    #   docker
-    #   pytest
-pluggy==1.5.0
-    # via pytest
-pytest==7.4.4
-    # via
-    #   -r requirements.in
-    #   pytest-docker
-pytest-docker==3.1.1
-    # via -r requirements.in
-requests==2.32.2
-    # via
-    #   -r requirements.in
-    #   docker
-urllib3==2.2.1
-    # via
-    #   docker
-    #   requests
+docker~=7.0.0
+pytest~=8.2.0
+requests~=2.32.0
+pytest-docker~=3.1.0
diff --git a/.github/workflows/docker-test.yml b/.github/workflows/docker-test.yml
index 67b9875435..652c459102 100644
--- a/.github/workflows/docker-test.yml
+++ b/.github/workflows/docker-test.yml
@@ -45,7 +45,7 @@ jobs:
         cache: pip
 
     - name: Install dependencies 📦
-      run: pip install -r requirements.txt --no-deps
+      run: pip install -r requirements.txt
 
     - name: Run tests
       run: pytest -s --variant ${{ inputs.target }} tests/

From c4204527a273085f8adec707a1b6205cd7cb191b Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 06:25:18 +0100
Subject: [PATCH 30/43] Revert "Temporarily enable arm64 testing"

This reverts commit fad7c282cddb74b1982ee7a76134d73d6b828e73.
---
 .github/workflows/docker.yml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index cd40327fbb..3f80a6aaf3 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -67,6 +67,9 @@ jobs:
   # We also only test the aiida-core-dev image.
   test-arm64:
     needs: build
+    if: >-
+      github.repository == 'aiidateam/aiida-core'
+      && (github.ref_type == 'tag' || github.ref_name == 'main')
     uses: ./.github/workflows/docker-test.yml
     with:
       runsOn: buildjet-4vcpu-ubuntu-2204-arm

From 608aff88802edd35c4a48abd415a558f2a0059f5 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 06:25:50 +0100
Subject: [PATCH 31/43] Increase timeout again

---
 .docker/tests/conftest.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.docker/tests/conftest.py b/.docker/tests/conftest.py
index 51be602d5b..968e941b29 100644
--- a/.docker/tests/conftest.py
+++ b/.docker/tests/conftest.py
@@ -54,7 +54,7 @@ def is_container_ready():
         return '✔ broker:' in output and 'Daemon is running' in output
 
     docker_services.wait_until_responsive(
-        timeout=300.0,
+        timeout=600.0,
         pause=2,
         check=lambda: is_container_ready(),
     )

From ab2ebd1967c0739f9ab8a8c54be137451c584a28 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 06:26:36 +0100
Subject: [PATCH 32/43] Revert "Fix test-install.yml test"

This reverts commit eb69696e4d76ddf1e001cb2bc8c6de9a28abffd0.
---
 .github/workflows/test-install.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test-install.yml b/.github/workflows/test-install.yml
index a3bf124cd1..4f66ea6d2a 100644
--- a/.github/workflows/test-install.yml
+++ b/.github/workflows/test-install.yml
@@ -219,7 +219,7 @@ jobs:
       uses: ./.github/actions/install-aiida-core
       with:
         python-version: ${{ matrix.python-version }}
-        extras: '[atomic_tools,docs,notebook,rest,tests,tui]'
+        extras: '[atomic_tools, docs, notebook, rest, tests, tui]'
         from-requirements: 'false'
 
     - name: Setup AiiDA environment

From f5d125ec50871cb3f2662ec75230371063cbb4d0 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 06:27:32 +0100
Subject: [PATCH 33/43] revert test-install fix

---
 .github/workflows/test-install.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test-install.yml b/.github/workflows/test-install.yml
index 4f66ea6d2a..c72c1f4ba6 100644
--- a/.github/workflows/test-install.yml
+++ b/.github/workflows/test-install.yml
@@ -216,7 +216,7 @@ jobs:
       run: sudo apt update && sudo apt install postgresql graphviz
 
     - name: Install aiida-core
-      uses: ./.github/actions/install-aiida-core
+      uses: .github/actions/install-aiida-core
       with:
         python-version: ${{ matrix.python-version }}
         extras: '[atomic_tools, docs, notebook, rest, tests, tui]'

From 0130717dde872518b0fc44737a5ded52dac338bf Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Wed, 22 May 2024 06:29:59 +0100
Subject: [PATCH 34/43] Don't run on forks for now

---
 .github/workflows/docker.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index 3f80a6aaf3..72fc71be67 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -30,6 +30,7 @@ env:
 jobs:
   # We build only amd64 first to catch failures faster.
   build-amd64:
+    if: github.repository == 'aiidateam/aiida-core'
     uses: ./.github/workflows/docker-build.yml
     with:
       runsOn: ubuntu-22.04

From 57f209d5a1f8928ec5d801dd81ab8f4c6096b50c Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Fri, 24 May 2024 17:29:52 +0100
Subject: [PATCH 35/43] Update .github/workflows/extract-docker-image-names.sh

Co-authored-by: Jusong Yu <jusong.yeu@gmail.com>
---
 .github/workflows/extract-docker-image-names.sh | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/extract-docker-image-names.sh b/.github/workflows/extract-docker-image-names.sh
index ca72b54040..8609f7c385 100755
--- a/.github/workflows/extract-docker-image-names.sh
+++ b/.github/workflows/extract-docker-image-names.sh
@@ -38,9 +38,9 @@ set -euo pipefail
 # Example output (real output is on one line):
 #
 # images={
-#   "AIIDA_CORE_BASE_IMAGE": "ghcr.io/aiidalab/base@sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
-#   "AIIDA_CORE_WITH_SERVICES_IMAGE": "ghcr.io/aiidalab/base-with-services@sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
-#   "AIIDA_CORE_DEV_IMAGE": "ghcr.io/aiidalab/full-stack@sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
+#   "AIIDA_CORE_BASE_IMAGE": "ghcr.io/aiidateam/aiida-core-base@sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
+#   "AIIDA_CORE_WITH_SERVICES_IMAGE": "ghcr.io/aiidateam/aiida-core-with-services@sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
+#   "AIIDA_CORE_DEV_IMAGE": "ghcr.io/aiidateam/aiida-core-dev@sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
 # }
 #
 # This json output is later turned to environment variables using fromJson() GHA builtin

From 5d0c01224fddf5c707ad49b3235b1cf556e9ed0e Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Sat, 25 May 2024 11:17:39 +0100
Subject: [PATCH 36/43] warp

---
 .github/workflows/docker.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index 72fc71be67..af57d800d1 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -73,7 +73,7 @@ jobs:
       && (github.ref_type == 'tag' || github.ref_name == 'main')
     uses: ./.github/workflows/docker-test.yml
     with:
-      runsOn: buildjet-4vcpu-ubuntu-2204-arm
+      runsOn: warp-ubuntu-latest-arm64-2x
       images: ${{ needs.build.outputs.images }}
       target: aiida-core-dev
 

From 49a0b097bbf2c5380fc41d8162ecb3d6fc4f92c2 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Sat, 25 May 2024 15:44:31 +0100
Subject: [PATCH 37/43] Skip Docker build for PRs from forks

---
 .github/workflows/docker.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index af57d800d1..eea352c22a 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -30,7 +30,7 @@ env:
 jobs:
   # We build only amd64 first to catch failures faster.
   build-amd64:
-    if: github.repository == 'aiidateam/aiida-core'
+    if: github.event.pull_request.head.repo.fork
     uses: ./.github/workflows/docker-build.yml
     with:
       runsOn: ubuntu-22.04

From ec12d505606cec4cbbd0152db4b1988e361b7cd4 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Sat, 25 May 2024 15:44:52 +0100
Subject: [PATCH 38/43] Skip Docker build for PRs from forks

---
 .github/workflows/docker.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index eea352c22a..e4dca233ce 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -30,7 +30,7 @@ env:
 jobs:
   # We build only amd64 first to catch failures faster.
   build-amd64:
-    if: github.event.pull_request.head.repo.fork
+    if: ${{ ! github.event.pull_request.head.repo.fork }}
     uses: ./.github/workflows/docker-build.yml
     with:
       runsOn: ubuntu-22.04

From ed3621a97d5454c58f2de28aa6a5495e2ddd25a9 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Sat, 25 May 2024 15:47:05 +0100
Subject: [PATCH 39/43] Test arm on branch

---
 .github/workflows/docker.yml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index e4dca233ce..be51972353 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -68,9 +68,9 @@ jobs:
   # We also only test the aiida-core-dev image.
   test-arm64:
     needs: build
-    if: >-
-      github.repository == 'aiidateam/aiida-core'
-      && (github.ref_type == 'tag' || github.ref_name == 'main')
+    #if: >-
+    #  github.repository == 'aiidateam/aiida-core'
+    #  && (github.ref_type == 'tag' || github.ref_name == 'main')
     uses: ./.github/workflows/docker-test.yml
     with:
       runsOn: warp-ubuntu-latest-arm64-2x

From cb6f1fed2197c555e4a8bd21ac136aff9e8a3e1c Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Sat, 25 May 2024 23:45:52 +0100
Subject: [PATCH 40/43] Revert "Test arm on branch"

This reverts commit ed3621a97d5454c58f2de28aa6a5495e2ddd25a9.
---
 .github/workflows/docker.yml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index be51972353..e4dca233ce 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -68,9 +68,9 @@ jobs:
   # We also only test the aiida-core-dev image.
   test-arm64:
     needs: build
-    #if: >-
-    #  github.repository == 'aiidateam/aiida-core'
-    #  && (github.ref_type == 'tag' || github.ref_name == 'main')
+    if: >-
+      github.repository == 'aiidateam/aiida-core'
+      && (github.ref_type == 'tag' || github.ref_name == 'main')
     uses: ./.github/workflows/docker-test.yml
     with:
       runsOn: warp-ubuntu-latest-arm64-2x

From b53ff48d0f483a1c67cdf1526fe7e3c93ec5d3a8 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Sat, 25 May 2024 23:46:12 +0100
Subject: [PATCH 41/43] Revert "warp"

This reverts commit 5d0c01224fddf5c707ad49b3235b1cf556e9ed0e.
---
 .github/workflows/docker.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index e4dca233ce..956c78c952 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -73,7 +73,7 @@ jobs:
       && (github.ref_type == 'tag' || github.ref_name == 'main')
     uses: ./.github/workflows/docker-test.yml
     with:
-      runsOn: warp-ubuntu-latest-arm64-2x
+      runsOn: buildjet-4vcpu-ubuntu-2204-arm
       images: ${{ needs.build.outputs.images }}
       target: aiida-core-dev
 

From f0a9a94b826113c0d2a21404f24896c975f2944b Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Mon, 27 May 2024 12:47:19 +0100
Subject: [PATCH 42/43] revert ci-code change

---
 .github/workflows/ci-code.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/ci-code.yml b/.github/workflows/ci-code.yml
index cc767521e5..bec312c60f 100644
--- a/.github/workflows/ci-code.yml
+++ b/.github/workflows/ci-code.yml
@@ -2,7 +2,7 @@ name: continuous-integration-code
 
 on:
   push:
-    branches: [main]
+    branches-ignore: [gh-pages]
   pull_request:
     branches-ignore: [gh-pages]
     paths-ignore: [docs/**]

From bd9cc398df800777a717c99de26c46e857779a6b Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Mon, 27 May 2024 12:47:49 +0100
Subject: [PATCH 43/43] Consistent path-ignore in docker.yml

---
 .github/workflows/docker.yml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index 956c78c952..5bb0a6147a 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -14,6 +14,8 @@ on:
     tags:
     - v*
     paths-ignore:
+    - '**.md'
+    - '**.txt'
     - docs/**
     - tests/**
   workflow_dispatch: