VANTAGE-Reactions coupling docker image for testing

.github/workflows/build_docker_VANTAGE_dependencies_image.yml

@@ -0,0 +1,81 @@
+name: Build hermes-3+vantagereactions dependencies Docker image
+
+# Configures this workflow to run every time a change is pushed to the default branch in this repo,
+# or when manually triggered.
+on:
+  push:
+    branches:
+      - 'VANTAGE-Reactions-Coupling/dev'
+  workflow_dispatch:  # Allows manual triggering
+
+env:
+  REGISTRY: ghcr.io
+  IMAGE_NAME: UKAEA-Edge-Code/hermes-3-vantage-deps
+  DOCKERFILE: VANTAGE-docker/hermes-3-VANTAGE-dependencies.dockerfile
+
+permissions:
+  packages: write
+
+jobs:
+
+  build-final-image:
+
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v6
+        with:
+          submodules: recursive
+          fetch-depth: 1
+
+      # Set up BuildKit Docker container builder to be able to build
+      # multi-platform images and export cache
+      # https://github.com/docker/setup-buildx-action
+      - name: Set up Docker Buildx
+        uses: docker/setup-buildx-action@v3
+        with:
+          platforms: linux/amd64
+
+      - name: Log in to registry ${{ env.REGISTRY }}
+        uses: docker/login-action@v3
+        with:
+          registry: ${{ env.REGISTRY }}
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      # Extract metadata (tags, labels) for Docker
+      # https://github.com/docker/metadata-action
+      - name: Extract Docker metadata
+        id: meta
+        uses: docker/metadata-action@v5
+        with:
+          images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}
+          tags: |
+            # set "latest" tag
+            type=raw,value=latest,enable={{is_default_branch}}
+            # whichever workflow runs last will be tagged as edge
+            type=raw,value=edge
+            # short sha tag
+            type=sha,enable={{is_default_branch}}
+            # tag with semantic version
+            type=semver,pattern={{version}}
+            type=semver,pattern={{major}}.{{minor}}
+            # tag with branch name
+            type=ref,event=branch
+
+      # Build and push Docker image with Buildx
+      # https://github.com/docker/build-push-action
+      - name: Build and push Docker image
+        id: build-and-push
+        uses: docker/build-push-action@v6
+        with:
+          context: .
+          file: ${{ env.DOCKERFILE }}
+          push: true
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}
+          platforms: linux/amd64
+          cache-from: type=gha
+          cache-to: type=gha,mode=max
+

.github/workflows/docker_VANTAGE_tests.yml

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+name: hermes-3 + VANTAGE Tests
+on:
+  pull_request:
+    branches:
+      - '**'  # This will trigger for PRs against any branch
+
+defaults:
+  run:
+    shell: bash
+
+jobs:
+  docker_spack_install_tests:
+    runs-on: ubuntu-latest
+    # timeout to avoid running tests which do unexpected spack installation
+    timeout-minutes: 35
+    container:
+      image: ghcr.io/ukaea-edge-code/hermes-3-vantage-deps:edge
+      credentials:
+        username: ${{ github.actor }}
+        password: ${{ secrets.github_token }}
+      env:
+        OMP_NUM_THREADS: 1
+        OMPI_MCA_rmaps_base_oversubscribe: yes
+    permissions:
+      packages: read
+    steps:
+      - name: Check out repository
+        uses: actions/checkout@v6
+        with:
+          submodules: recursive
+      - name: Install
+        run: |
+          source /opt/spack/share/spack/setup-env.sh &&
+          sed -i 's/^[[:space:]]*granularity:[[:space:]]*microarchitectures/      granularity: generic/' spack.yaml &&
+          sed -i '/^[[:space:]]*providers:/i\      require: "target=x86_64_v3"' spack.yaml &&
+          spack env activate . -v gcc &&
+          spack concretize -f &&
+          spack install -j 4 --only-concrete
+      - name : Run tests
+        run: |
+          source /opt/spack/share/spack/setup-env.sh &&
+          spack env activate . -v gcc &&
+          spack cd -b hermes-3 &&
+          ctest -j 1 --output-on-failure --timeout 300

.github/workflows/tests.yml

@@ -1,9 +1,6 @@
 ---
 name: Tests
 on:
-  push:
-    branches:
-      - '**'
   pull_request:
     branches:
       - '**'  # This will trigger for PRs against any branch

VANTAGE-docker/README.md

@@ -0,0 +1,55 @@
+# Docker image for hermes-3+vantagereactions
+
+The file `hermes-3-VANTAGE-dependencies.dockerfile` contains the commands to create a docker image which contains the spack dependencies needed to quickly compile hermes-3, BOUT++, NESO-Particles, and VANTAGE-Reactions.
+
+# Make a local docker image
+
+Check for existing docker images.
+```
+$ docker image ls
+```
+
+Make a new docker image from Dockerfile.
+```
+$ docker build -t hermes_3_vantage_deps_img -f ./path/to/VANTAGE-docker/hermes-3-VANTAGE-dependencies.dockerfile .
+```
+
+# Make a local container and test hermes-3 within the container
+
+Check for existing containers
+```
+$ docker ps -as
+```
+
+Make a new container
+```
+$ cd /path/to/your/hermes-3/
+$ docker run --name hermes_3_vantage -v "$(pwd):/root/Hermes-3" -it hermes_3_vantage_deps_img
+```
+
+The `-v` option mounts the `hermes-3/` repo to the container on the path `/root/Hermes-3`.
+
+Activate spack.
+```
+$ . /opt/spack/share/spack/setup-env.sh
+```
+Activate the environment.
+```
+$ cd ~/Hermes-3
+$ . activate_h3env
+```
+Install the top-level packages (if spack needs to install more than the top-level, `VANTAGE-Reactions`, `NESO-Particles`, `BOUT++`, `hermes-3` etc, then there is likely a problem with the image, which should capture all build and link dependencies).
+```
+$ spack concretize -f
+$ spack install -j 1
+```
+Change to the Hermes build directory and test.
+```
+$ spack cd -b hermes-3
+$ ./hermes_unit_tests
+$ ctest -j 1
+```
+To later restart the container.
+```
+$ docker start -i hermes_3_vantage
+```

VANTAGE-docker/hermes-3-VANTAGE-dependencies.dockerfile

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+# Build stage with Spack pre-installed and ready to be used
+FROM spack/ubuntu-noble@sha256:a1c7d1dcfea874f74ec827851f04fc116ca54869c30a766c92c5299967a4f33c
+# above FROM equivalent to
+# FROM spack/ubuntu-noble:1.1.0
+# the image sha256 hash is obtained from the following url
+# https://hub.docker.com/layers/spack/ubuntu-noble/1.1.0/images/sha256-a1c7d1dcfea874f74ec827851f04fc116ca54869c30a766c92c5299967a4f33c
+# we use the sha256 hash to pin to a specific version
+# in case the image associated with tag :1.1.0 is updated
+
+RUN apt update && \
+ apt install -y git --no-install-recommends \
+ && rm -rf /var/lib/apt/lists/*
+# use develop version of spack repos
+RUN sed -i '/^[[:space:]]*branch:/ s|releases/v2025\.11|develop|g' /opt/spack/etc/spack/defaults/base/repos.yaml
+# update spack repos
+RUN spack repo update
+# find the gcc compiler
+RUN spack compiler find
+# copy the files in the hermes-3 repo needed to install dependencies
+COPY ./external /root/hermes-3/external
+COPY ./spack.yaml /root/hermes-3/spack.yaml
+# set the workdir
+WORKDIR /root/hermes-3
+
+# Install hermes-3 dependencies via spack
+# Activate the hermes-3 environment, install dependencies
+RUN <<EOF
+# use generic microarchitectures to avoid conflicts between runners using zen2, icelake, etc
+sed -i 's/^[[:space:]]*granularity:[[:space:]]*microarchitectures/      granularity: generic/' spack.yaml
+# demand target=x86_64_v3, assume that spack.yaml has unique block
+# all:
+#   providers:
+#     mpi: [mpich, openmpi ]
+# which we mutate to
+# all:
+#   providers:
+#     require: "target=x86_64_v3"
+#     mpi: [mpich, openmpi ]
+sed -i '/^[[:space:]]*providers:/i\      require: "target=x86_64_v3"' spack.yaml
+spack env activate . -v gcc
+# Install the dependencies
+spack install -j 4 --only dependencies
+# Uninstall the top-level packages that we expect to develop regularly
+spack uninstall -y --dependents boutpp@develop || true
+spack uninstall -y --dependents vantagereactions@working || true
+spack uninstall -y --dependents neso-particles@working || true
+EOF
+# set workdir back to /root
+WORKDIR /root
+# remove hermes-3 clone, leaving dependencies installed
+RUN rm -rf /root/hermes-3
+
+ENTRYPOINT ["/bin/bash"]

spack.yaml

@@ -21,6 +21,8 @@ spack:
       link_type: symlink
   concretizer:
     unify: when_possible
+    targets:
+      granularity: microarchitectures
   repos:
     - ./external/BOUT-spack/spack_repo/bout
     - ./external/Reactions/VANTAGE-repo