MFC Containerization

.devcontainer/devcontainer.json

@@ -0,0 +1,9 @@
+{
+  "name": "MFC Container",
+  "image": "sbryngelson/mfc:latest-cpu",
+  "workspaceFolder": "/opt/MFC",
+  "settings": {
+    "terminal.integrated.shell.linux": "/bin/bash",
+    "editor.formatOnSave": true
+  },
+}

.github/.dockerignore

@@ -0,0 +1,82 @@
+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

@@ -0,0 +1,55 @@
+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 bc\
+            python3 python3-venv python3-pip \
+            openmpi-bin libopenmpi-dev libfftw3-dev \
+            mpich libmpich-dev; \
+    else \
+        apt-get install -y \
+            build-essential git make cmake bc\
+            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

@@ -0,0 +1,132 @@
+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: 'gpu', runner: 'ubuntu-22.04',         base_image: 'nvcr.io/nvidia/nvhpc:23.11-devel-cuda_multi-ubuntu22.04' }
+            - { name: 'gpu', runner: 'ubuntu-22.04-arm',     base_image: 'nvcr.io/nvidia/nvhpc:23.11-devel-cuda_multi-ubuntu22.04' }
+    runs-on: ${{ matrix.config.runner }}
+    outputs:
+      tag: ${{ steps.clone.outputs.tag }}
+    steps:
+      - name: Free Disk Space
+        uses: jlumbroso/free-disk-space@main
+        with:
+          tool-cache: false
+          android: true
+          dotnet: true
+          haskell: true
+          large-packages: true
+          docker-images: true
+          swap-storage: true
+
+      - 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 fallocate -l 8G /swapfile
+          sudo chmod 600 /swapfile
+          sudo mkswap /swapfile
+          sudo swapon /swapfile
+          sudo mkdir -p /home/runner/tmp
+          export TMPDIR=/home/runner/tmp
+          free -h
+          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/
+          docker buildx create --name mfcbuilder --driver docker-container --use
+
+      - name: Build and push image (cpu)
+        if: ${{ matrix.config.name == 'cpu' }}
+        uses: docker/build-push-action@v6
+        with:
+          builder: mfcbuilder
+          context: /mnt/share
+          file: /mnt/share/Dockerfile
+          platforms: linux/amd64,linux/arm64
+          build-args: |
+            BASE_IMAGE=${{ matrix.config.base_image }}
+            TARGET=${{ matrix.config.name }}
+            CC_COMPILER=${{ 'gcc' }}
+            CXX_COMPILER=${{ 'g++' }}
+            FC_COMPILER=${{ 'gfortran' }}
+            COMPILER_PATH=${{ '/usr/bin' }}
+            COMPILER_LD_LIBRARY_PATH=${{ '/usr/lib' }}
+          tags: ${{ secrets.DOCKERHUB_USERNAME }}/mfc:${{ env.TAG }}-${{ matrix.config.name }}
+          push: true
+
+      - name: Build and push image (gpu)
+        if: ${{ matrix.config.name == 'gpu' }}
+        uses: docker/build-push-action@v5
+        with:
+          builder: default
+          context: /mnt/share
+          file: /mnt/share/Dockerfile
+          build-args: |
+            BASE_IMAGE=${{ matrix.config.base_image }}
+            TARGET=${{ matrix.config.name }}
+            CC_COMPILER=${{ 'nvc' }}
+            CXX_COMPILER=${{ 'nvc++' }}
+            FC_COMPILER=${{ 'nvfortran' }}
+            COMPILER_PATH=${{ '/opt/nvidia/hpc_sdk/Linux_x86_64/compilers/bin' }}
+            COMPILER_LD_LIBRARY_PATH=${{ '/opt/nvidia/hpc_sdk/Linux_x86_64/compilers/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 buildx imagetools create -t $REGISTRY:latest-cpu $REGISTRY:$TAG-cpu
+          docker manifest create $REGISTRY:$TAG-gpu $REGISTRY:$TAG-gpu-ubuntu-22.04 $REGISTRY:$TAG-gpu-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-gpu
+          docker manifest push $REGISTRY:latest-gpu

README.md

@@ -84,8 +84,11 @@ And here is a high amplitude acoustic wave reflecting and emerging through a cir
 
 
 ## Getting started
+For a quick start, open a GitHub Codespace to load a pre-configured docker container to get familiar with MFC commands. Click <kbd> <> Code</kbd> (green button at top right) → <kbd>Codespaces</kbd> (right tab) → <kbd>+</kbd> (create a codespace).
 
-You can navigate [to this webpage](https://mflowcode.github.io/documentation/md_getting-started.html) to get started using MFC!
+****Notes:**** Codespaces is a free service with a monthly quota of compute time and storage usage. It is commended for testing commands, troubleshooting, and running simple case files without the need to install dependencies and build MFC on your device. Remember to save any important files locally before closing your codespace. To learn more, read through [how docker & containers work](https://mflowcode.github.io/documentation/docker.html).
+
+Otherwise, you can navigate [to this webpage](https://mflowcode.github.io/documentation/md_getting-started.html) to get started using MFC!
 It's rather straightforward.
 We'll give a brief intro. here for MacOS.
 Using [brew](https://brew.sh), install MFC's dependencies: