MFC Containerization

.devcontainer/devcontainer.json

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+{
+  "name": "MFC Container",
+  "image": "sbryngelson/mfc:latest-cpu",
+  "workspaceFolder": "/opt/MFC",
+  "settings": {
+    "terminal.integrated.shell.linux": "/bin/bash",
+    "editor.formatOnSave": true
+  },
+}

.github/.dockerignore

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+node_modules/
+package.json
+yarn.lock
+
+.venv/
+.vscode/
+src/*/autogen/
+
+*.swo
+*.swp
+
+*:Zone.Identifier
+
+.nfs*
+
+__pycache__
+
+*.egg-info
+
+.DS_Store
+
+# NVIDIA Nsight Compute
+*.nsys-rep
+*.sqlite
+
+docs/*/initial*
+docs/*/result*
+docs/documentation/*-example.png
+docs/documentation/examples.md
+
+examples/*batch/*/
+examples/**/D/*
+examples/**/p*
+examples/**/D_*
+examples/**/*.inf
+examples/**/*.inp
+examples/**/*.dat
+examples/**/*.o*
+examples/**/silo*
+examples/**/restart_data*
+examples/**/*.out
+examples/**/binary
+examples/**/fort.1
+examples/**/*.sh
+examples/**/*.err
+examples/**/viz/
+examples/*.jpg
+examples/*.png
+examples/*/workloads/
+examples/*/run-*/
+examples/*/logs/
+examples/**/*.f90
+!examples/3D_lag_bubbles_shbubcollapse/input/lag_bubbles.dat
+!examples/3D_lag_bubbles_bubblescreen/input/lag_bubbles.dat
+workloads/
+
+benchmarks/*batch/*/
+benchmarks/*/D/*
+benchmarks/*/p*
+benchmarks/*/D_*
+benchmarks/*/*.inf
+benchmarks/*/*.inp
+benchmarks/*/*.dat
+benchmarks/*/*.o*
+benchmarks/*/silo*
+benchmarks/*/restart_data*
+benchmarks/*/*.out
+benchmarks/*/binary
+benchmarks/*/fort.1
+benchmarks/*/*.sh
+benchmarks/*/*.err
+benchmarks/*/viz/
+benchmarks/*.jpg
+benchmarks/*.png
+
+*.mod
+
+# Video Files
+*.mp4
+*.mov
+*.mkv
+*.avi

.github/Dockerfile

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+ARG BASE_IMAGE
+FROM ${BASE_IMAGE}
+
+ARG TARGET
+ARG CC_COMPILER
+ARG CXX_COMPILER
+ARG FC_COMPILER
+ARG COMPILER_PATH
+ARG COMPILER_LD_LIBRARY_PATH
+
+RUN apt-get update -y && \
+    if [ "$TARGET" != "gpu" ]; then \
+        apt-get install -y \
+            build-essential git make cmake gcc g++ gfortran \
+            python3 python3-venv python3-pip \
+            openmpi-bin libopenmpi-dev libfftw3-dev \
+            mpich libmpich-dev; \
+    else \
+        apt-get install -y \
+            build-essential git make cmake \
+            python3 python3-venv python3-pip \
+            libfftw3-dev \
+            openmpi-bin libopenmpi-dev; \
+    fi && \
+    rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/*
+
+ENV OMPI_ALLOW_RUN_AS_ROOT=1
+ENV OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
+ENV PATH="/opt/MFC:$PATH"
+
+COPY ../ /opt/MFC
+
+ENV CC=${CC_COMPILER}
+ENV CXX=${CXX_COMPILER}
+ENV FC=${FC_COMPILER}
+ENV PATH="${COMPILER_PATH}:$PATH"
+ENV LD_LIBRARY_PATH="${COMPILER_LD_LIBRARY_PATH}:${LD_LIBRARY_PATH:-}"
+
+RUN echo "TARGET=$TARGET CC=$CC_COMPILER FC=$FC_COMPILER" && \
+    cd /opt/MFC && \
+    if [ "$TARGET" = "gpu" ]; then \
+      ./mfc.sh build --gpu -j $(nproc); \
+    else \
+      ./mfc.sh build -j $(nproc); \
+    fi
+
+RUN cd /opt/MFC && \
+    if [ "$TARGET" = "gpu" ]; then \
+      ./mfc.sh test --dry-run --gpu -j $(nproc); \
+    else \
+      ./mfc.sh test --dry-run -j $(nproc); \
+    fi
+
+WORKDIR /opt/MFC
+ENTRYPOINT ["tail", "-f", "/dev/null"]

.github/workflows/docker.yml

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+name: Containerization
+
+on:
+  release:
+    types: [published]
+  workflow_dispatch:
+    inputs:
+      tag:
+        description: 'tag to containerize'
+        required: true
+
+concurrency:
+  group: Containerization
+  cancel-in-progress: false
+
+jobs:
+  Container:
+    strategy:
+      matrix:
+        config:
+            - { name: 'cpu', runner: 'ubuntu-22.04',     base_image: 'ubuntu:22.04' }
+            - { name: 'cpu', runner: 'ubuntu-22.04-arm', base_image: 'ubuntu:22.04' }
+            - { name: 'gpu', runner: 'ubuntu-22.04',     base_image: 'nvcr.io/nvidia/nvhpc:23.11-devel-cuda12.3-ubuntu22.04' }
+            - { name: 'gpu', runner: 'ubuntu-22.04-arm', base_image: 'nvcr.io/nvidia/nvhpc:23.11-devel-cuda12.3-ubuntu22.04' }
+    runs-on: ${{ matrix.config.runner }}
+    outputs:
+      tag: ${{ steps.clone.outputs.tag }}
+    steps:
+      - name: Login
+        uses: docker/login-action@v3
+        with:
+          username: ${{ secrets.DOCKERHUB_USERNAME }}
+          password: ${{ secrets.DOCKERHUB_PASSWORD }}
+
+      - name: Setup Buildx
+        uses: docker/setup-buildx-action@v3
+
+      - name: Setup QEMU
+        uses: docker/setup-qemu-action@v3
+
+      - name: Clone
+        id: clone
+        run: |
+          TAG="${{ github.event.inputs.tag || github.ref_name }}"
+          echo "tag=$TAG" >> $GITHUB_OUTPUT
+          echo "TAG=$TAG" >> $GITHUB_ENV
+          git clone --branch "$TAG" --depth 1 https://github.com/MFlowCode/MFC.git mfc
+
+      - name: Stage
+        run: |
+          sudo mkdir -p /mnt/share
+          sudo chmod 777 /mnt/share
+          cp -r mfc/* /mnt/share/
+          cp -r mfc/.git /mnt/share/.git
+          cp mfc/.github/Dockerfile /mnt/share/
+          cp mfc/.github/.dockerignore /mnt/share/
+
+      - name: Build and Deploy
+        uses: docker/build-push-action@v6
+        with:
+          builder: default
+          context: /mnt/share
+          file: /mnt/share/Dockerfile
+          build-args: |
+            BASE_IMAGE=${{ matrix.config.base_image }}
+            TARGET=${{ matrix.config.name }}
+            CC_COMPILER=${{ contains(matrix.config.name, 'gpu') && 'nvc' || 'gcc' }}
+            CXX_COMPILER=${{ contains(matrix.config.name, 'gpu') && 'nvc++' || 'g++' }}
+            FC_COMPILER=${{ contains(matrix.config.name, 'gpu') && 'nvfortran' || 'gfortran' }}
+            COMPILER_PATH=${{ contains(matrix.config.name, 'gpu') && '/opt/nvidia/hpc_sdk/Linux_x86_64/compilers/bin' || '/usr/bin' }}
+            COMPILER_LD_LIBRARY_PATH=${{ contains(matrix.config.name, 'gpu') && '/opt/nvidia/hpc_sdk/Linux_x86_64/compilers/lib' || '/usr/lib' }}
+          tags: ${{ secrets.DOCKERHUB_USERNAME }}/mfc:${{ env.TAG }}-${{ matrix.config.name }}-${{ matrix.config.runner}}
+          push: true
+
+  manifests:
+    runs-on: ubuntu-latest
+    needs: Container
+    steps:
+      - name: Login
+        uses: docker/login-action@v3
+        with:
+          username: ${{ secrets.DOCKERHUB_USERNAME }}
+          password: ${{ secrets.DOCKERHUB_PASSWORD }}
+
+      - name: Create and Push Manifest Lists
+        env:
+          TAG: ${{ needs.Container.outputs.tag }}
+          REGISTRY: ${{ secrets.DOCKERHUB_USERNAME }}/mfc
+        run: |
+          docker manifest create $REGISTRY:$TAG-cpu $REGISTRY:$TAG-cpu-ubuntu-22.04 $REGISTRY:$TAG-cpu-ubuntu-22.04-arm
+          docker manifest create $REGISTRY:$TAG-gpu $REGISTRY:$TAG-gpu-ubuntu-22.04 $REGISTRY:$TAG-gpu-ubuntu-22.04-arm
+          docker manifest create $REGISTRY:latest-cpu $REGISTRY:$TAG-cpu-ubuntu-22.04 $REGISTRY:$TAG-cpu-ubuntu-22.04-arm
+          docker manifest create $REGISTRY:latest-gpu $REGISTRY:$TAG-gpu-ubuntu-22.04 $REGISTRY:$TAG-gpu-ubuntu-22.04-arm
+
+          docker manifest push $REGISTRY:$TAG-cpu
+          docker manifest push $REGISTRY:$TAG-gpu
+          docker manifest push $REGISTRY:latest-cpu
+          docker manifest push $REGISTRY:latest-gpu