Containerizing QUICK: Add Dockerfile and GitHub Actions

.github/workflows/docker-publish.yml

@@ -0,0 +1,93 @@
+name: Docker
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+on:
+ push:
+ branches: [ "master" ]
+ # Publish semver tags as releases.
+ tags: [ 'v*.*.*' ]
+ pull_request:
+ branches: [ "master" ]
+ release:
+ types: [published]
+
+env:
+ # Use docker.io for Docker Hub if empty
+ REGISTRY: ghcr.io
+ # github.repository as <account>/<repo>
+ IMAGE_NAME: ${{ github.repository }}
+
+
+jobs:
+ build:
+
+ runs-on: ubuntu-latest
+ permissions:
+ contents: read
+ packages: write
+ # This is used to complete the identity challenge
+ # with sigstore/fulcio when running outside of PRs.
+ id-token: write
+
+ steps:
+ - name: Convert IMAGE_NAME to lowercase
+ run: |
+ # Use tr to convert string to lowercase
+ IMAGE_NAME_LOWER=$(echo "${{ env.IMAGE_NAME }}" | tr '[:upper:]' '[:lower:]')
+
+ # Set the lowercase value back to IMAGE_NAME
+ echo "IMAGE_NAME_LOWER=${IMAGE_NAME_LOWER}" >> $GITHUB_ENV
+
+ # Display the lowercase IMAGE_NAME for verification
+ echo "Lowercase IMAGE_NAME: $IMAGE_NAME_LOWER"
+ - name: Checkout repository
+ uses: actions/checkout@v3
+
+ # Install the cosign tool except on PR
+ # https://github.com/sigstore/cosign-installer
+ - name: Install cosign
+ if: github.event_name != 'pull_request'
+ uses: sigstore/cosign-installer@6e04d228eb30da1757ee4e1dd75a0ec73a653e06 #v3.1.1
+ with:
+ cosign-release: 'v2.1.1'
+
+ # 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@f95db51fddba0c2d1ec667646a06c2ce06100226 # v3.0.0
+
+ # Login against a Docker registry except on PR
+ # https://github.com/docker/login-action
+ - name: Log into registry ${{ env.REGISTRY }}
+ if: github.event_name != 'pull_request'
+ uses: docker/login-action@343f7c4344506bcbf9b4de18042ae17996df046d # v3.0.0
+ 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@96383f45573cb7f253c731d3b3ab81c87ef81934 # v5.0.0
+ with:
+ images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME_LOWER }}
+
+ # Build and push Docker image with Buildx (don't push on PR)
+ # https://github.com/docker/build-push-action
+ - name: Build and push Docker image
+ id: build-and-push
+ uses: docker/build-push-action@0565240e2d4ab88bba5387d719585280857ece09 # v5.0.0
+ with:
+ context: .
+ push: ${{ github.event_name != 'pull_request' }}
+ tags: ${{ steps.meta.outputs.tags }}
+ labels: ${{ steps.meta.outputs.labels }}
+ cache-from: type=gha
+ cache-to: type=gha,mode=max

.gitignore

@@ -15,3 +15,4 @@ debug.*
 *~
 *.bak
 make.in
+benchmark/

Dockerfile

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+############################
+### Base MPI CUDA 12.0.1 ###
+############################
+FROM nvidia/cuda:12.0.1-devel-ubuntu22.04 AS base-mpi-cuda-12.0.1
+
+RUN apt-get update -y \
+ && apt-get install -y \
+ gfortran \
+ cmake \
+ g++ \
+ openmpi-bin \
+ openmpi-common \
+ libopenmpi-dev
+
+RUN mkdir /src \
+ && mkdir /src/build
+
+WORKDIR /src
+
+# Copy the current version of QUICK into the container
+COPY . .
+
+WORKDIR /src/build
+
+RUN cmake .. -DCOMPILER=GNU -DCMAKE_INSTALL_PREFIX=$(pwd)/../install -DCUDA=TRUE -DMPI=TRUE
+
+RUN make -j2 install
+
+#############################
+## Runtime MPI CUDA 12.0.1 ##
+#############################
+
+# Runtime image is smaller than the devel/build image
+FROM nvidia/cuda:12.0.1-runtime-ubuntu22.04 AS mpi-cuda-12.0.1
+
+RUN apt-get update -y \
+ && apt-get install -y \
+ openmpi-bin \
+ openmpi-common \
+ libopenmpi-dev
+
+# Copy the compiled quick runtimes, leaving behind extra build dependencies & reducing image size
+COPY --from=base-mpi-cuda-12.0.1 /src /src
+
+WORKDIR /src/install
+
+# Manually run steps from quick.rc
+ENV QUICK_INSTALL /src/install
+ENV QUICK_BASIS $QUICK_INSTALL/basis
+ENV PATH $PATH:$QUICK_INSTALL/bin