Merge pull request #4 from FoamScience/general_frameworks

Arbitrary framework packaging

Author: FoamScience

README.md

@@ -1,4 +1,4 @@
-# Build apptainer containers for OpenFOAM-based projects
+# Build apptainer containers for your projects
 
 <p align="center">
 <img alt="GitHub Actions Workflow Status" src="https://img.shields.io/github/actions/workflow/status/FoamScience/openfoam-apptainer-packaging/ci.yaml?style=for-the-badge&logo=linuxcontainers&label=Test%20container">
@@ -7,7 +7,7 @@
 <img alt="Foam Extend" src="https://img.shields.io/badge/Foam_Extend-teal?style=for-the-badge">
 </p>
 
-This is a project to automate the building of HPC-ready containers for OpenFOAM-based projects
+This is a project to automate building HPC-ready containers (originally for OpenFOAM-based projects)
 using `apptainer`.
 
 > [!NOTE]
@@ -24,11 +24,18 @@ using `apptainer`.
 
 Automated workflows to:
 
-- Build a base `OpenFOAM` container (supporting various forks and versions) to run on HPCs
+- Build a base framework (eg: `OpenFOAM`) container (supporting various forks and versions) to run on HPCs
 - Build project-specific containers that inherit from a target base container
 - OpenMPI is a first-class citizen: `mpirun -n 16 apptainer run container.sif "solver -parallel"`
   should 'just work'.
 
+## Highlighted features
+
+1. Automated, configuration-only workflows to produce containers that behave similarly across frameworks.
+1. A JSON Database of container metadata, with full control at the hands of the container maintainer.
+1. Maintaining definition files for your projects can be done in your own repos.
+1. Loading your own repositories of base framework container definitions works seamlessly.
+
 ## Quick Instructions
 
 ```bash
@@ -40,23 +47,24 @@ ansible-playbook build.yaml --extra-vars "original_dir=$PWD" --extra-vars "@conf
 
 > [!TIP]
 > `ansible` is a nice tool to automate builds and make sure your host system has the required
-> dependencies to be able to build the containers.
+> dependencies to be able to build the containers. The configuration file and base definitions
+> provided serve as examples to build OpenFOAM containers.
 
 The ansible command (by default) will:
 - Create the following tree in the current working folder:
 ```
 containers/
 ├── basic
 │   ├── opencfd-openfoam.sif
-│   └── ubuntu-24.04-ompi-4.1.5.sif
+│   └── ubuntu-24.04-openmpi-4.1.5.sif
 └── projects
     └── test-master.sif
 ```
-- Build a basic OpenMPI container `containers/basic/ubuntu-24.04-ompi-4.1.5.sif`, or pull
-  it from [ghcr.io](https://ghcr.io) if possible
+- Build a basic OpenMPI container `containers/basic/ubuntu-24.04-openmpi-4.1.5.sif`, or
+  pull it from [ghcr.io](https://ghcr.io) if possible
 - Build a base (OpenCFD) OpenFOAM container `containers/basic/opencfd-openfoam.sif`, or
   pull it from [ghcr.io](https://ghcr.io) if possible
-- Build a test project container, to make sure MPI works alright
+- Build a test project container, to make sure MPI works alright in OpenFOAM containers
 
 Check the [docs.md](docs.md) for details on how the configuration file
 is expected to be structured.
@@ -69,22 +77,22 @@ sequenceDiagram
   participant GHCR
   participant Docker Hub
   participant Local Build
-  participant OpenMPI Container
-  participant OpenFOAM Container
+  participant MPI Container
+  participant Framework Container
   participant Project Container
 
   User->>Ansible Playbook: Start playbook with config.yaml
-  Ansible Playbook->>GHCR: Check if OpenMPI Container exists
-  GHCR-->>Ansible Playbook: OpenMPI Container not found
+  Ansible Playbook->>GHCR: Check if MPI Container exists
+  GHCR-->>Ansible Playbook: MPI Container not found
   Ansible Playbook->>Docker Hub: Pull Ubuntu image
   Docker Hub-->>Ansible Playbook: Ubuntu image pulled
-  Ansible Playbook->>Local Build: Build OpenMPI Container on top of Ubuntu image
-  Local Build-->>OpenMPI Container: OpenMPI Container created
-  Ansible Playbook->>GHCR: Check if OpenFOAM Container exists
-  GHCR-->>Ansible Playbook: OpenFOAM Container not found
-  Ansible Playbook->>Local Build: Build OpenFOAM Container on top of OpenMPI Container
-  Local Build-->>OpenFOAM Container: OpenFOAM Container created
-  Ansible Playbook->>Local Build: Build Project Container on top of OpenFOAM Container with build args
+  Ansible Playbook->>Local Build: Build MPI Container on top of Ubuntu image
+  Local Build-->>MPI Container: MPI Container created
+  Ansible Playbook->>GHCR: Check if Framework Container exists
+  GHCR-->>Ansible Playbook: Framework Container not found
+  Ansible Playbook->>Local Build: Build Framework Container on top of MPI Container
+  Local Build-->>Framework Container: Framework Container created
+  Ansible Playbook->>Local Build: Build Project Container on top of Framework Container with build args
   Local Build-->>Project Container: Project Container created
   Project Container-->>User: Container ready for use
 ```

basic/com-openfoam.def

@@ -10,43 +10,44 @@
 #
 # ---------------------------------------------------------------------------
 Bootstrap: localimage
-From: containers/basic/ubuntu-{{ OS_VERSION }}-ompi-{{ OPENMPI_VERSION }}.sif
+From: containers/basic/{{ OS_DISTRO }}-{{ OS_VERSION }}-{{MPI_IMPLEMENTATION}}-{{ MPI_VERSION }}.sif
 
 %arguments
+    OS_DISTRO=ubuntu
     OS_VERSION=24.04
-    OPENMPI_VERSION=4.1.5
-    OPENFOAM_VERSION=2312
-    OPENFOAM_GIT_REF=default
+    MPI_IMPLEMENTATION=openmpi
+    MPI_VERSION=4.1.5
+    FRAMEWORK_VERSION=2312
+    FRAMEWORK_GIT_REF=default
 
 %post
     curl https://dl.openfoam.com/add-debian-repo.sh | bash
     DEBIAN_FRONTEND=noninteractive
-    apt-get -y install --no-install-recommends openfoam{{ OPENFOAM_VERSION }}-dev python3
-    dpkg --remove --force-depends libopenmpi-dev openmpi-bin openmpi-common
-    jq --arg app openfoam --arg commit {{ OPENFOAM_GIT_REF }} \
-        --arg branch {{ OPENFOAM_GIT_REF }} \
+    apt-get -y install --no-install-recommends openfoam{{ FRAMEWORK_VERSION }}-dev python3
+    jq --arg app openfoam --arg commit {{ FRAMEWORK_GIT_REF }} \
+        --arg branch {{ FRAMEWORK_GIT_REF }} \
         '.[$app] |= if . == null then
         {
             fork: "com-openfoam",
             branch: $branch,
             commit: $commit,
-            version: "{{ OPENFOAM_VERSION }}"
+            version: "{{ FRAMEWORK_VERSION }}"
         }
         else . +
         {
             fork: "com-openfoam",
             branch: $branch,
             commit: $commit,
-            version: "{{ OPENFOAM_VERSION }}"
+            version: "{{ FRAMEWORK_VERSION }}"
         } end' /apps.json > /tmp/apps.json
     mv /tmp/apps.json /apps.json
 
 %runscript
-    /bin/bash -c 'cd /usr/lib/openfoam/openfoam{{ OPENFOAM_VERSION }} && source etc/bashrc && mkdir -p $FOAM_USER_LIBBIN && mkdir -p $FOAM_USER_APPBIN'
+    /bin/bash -c 'cd /usr/lib/openfoam/openfoam{{ FRAMEWORK_VERSION }} && source etc/bashrc && mkdir -p $FOAM_USER_LIBBIN && mkdir -p $FOAM_USER_APPBIN'
     if [ $# -eq 0 ]; then
-        /usr/bin/openfoam{{ OPENFOAM_VERSION }}
+        /usr/bin/openfoam{{ FRAMEWORK_VERSION }}
     else
-        /usr/bin/openfoam{{ OPENFOAM_VERSION }} $@
+        /usr/bin/openfoam{{ FRAMEWORK_VERSION }} $@
     fi
 
 %labels

basic/foam-extend.def

@@ -10,13 +10,15 @@
 #
 # ---------------------------------------------------------------------------
 Bootstrap: localimage
-From: containers/basic/ubuntu-{{ OS_VERSION }}-ompi-{{ OPENMPI_VERSION }}.sif
+From: containers/basic/{{ OS_DISTRO }}-{{ OS_VERSION }}-{{ MPI_IMPLEMENTATION }}-{{ MPI_VERSION }}.sif
 
 %arguments
+    OS_DISTRO=ubuntu
     OS_VERSION=24.04
-    OPENMPI_VERSION=4.1.5
-    OPENFOAM_VERSION=5.0
-    OPENFOAM_GIT_REF=master
+    MPI_IMPLEMENTATION=openmpi
+    MPI_VERSION=4.1.5
+    FRAMEWORK_VERSION=5.0
+    FRAMEWORK_GIT_REF=master
 
 %post
     DEBIAN_FRONTEND=noninteractive
@@ -26,38 +28,38 @@ From: containers/basic/ubuntu-{{ OS_VERSION }}-ompi-{{ OPENMPI_VERSION }}.sif
         python3 libpython3-dev libxt-dev rpm mercurial apt-utils\
         patch libmetis-dev libscotch-dev libparmetis-dev
     mkdir -p /opt/foam
-    git clone --single-branch --branch {{ OPENFOAM_GIT_REF }} --depth 1 \
-        git://git.code.sf.net/p/foam-extend/foam-extend-{{ OPENFOAM_VERSION }} \
-        /opt/foam/foam-extend-{{ OPENFOAM_VERSION }}
-    sed -i 's|^foamInstall.*|foamInstall=/opt/foam|' /opt/foam/foam-extend-{{ OPENFOAM_VERSION }}/etc/bashrc
+    git clone --single-branch --branch {{ FRAMEWORK_GIT_REF }} --depth 1 \
+        git://git.code.sf.net/p/foam-extend/foam-extend-{{ FRAMEWORK_VERSION }} \
+        /opt/foam/foam-extend-{{ FRAMEWORK_VERSION }}
+    sed -i 's|^foamInstall.*|foamInstall=/opt/foam|' /opt/foam/foam-extend-{{ FRAMEWORK_VERSION }}/etc/bashrc
     nProcs=$(nproc)
-    /bin/bash -c "cd /opt/foam/foam-extend-{{ OPENFOAM_VERSION }} && source etc/bashrc && ./Allwmake.firstInstall -j $nProcs"
-    rm -rf /opt/foam/foam-extend-{{ OPENFOAM_VERSION }}/tutorials/*
-    OPENFOAM_COMMIT_HASH=$(git -C /opt/foam/foam-extend-{{ OF_VERSION }} rev-parse HEAD)
-    jq --arg app openfoam --arg commit $OPENFOAM_COMMIT_HASH \
-        --arg branch {{ OPENFOAM_GIT_REF }} \
+    /bin/bash -c "cd /opt/foam/foam-extend-{{ FRAMEWORK_VERSION }} && source etc/bashrc && ./Allwmake.firstInstall -j $nProcs"
+    rm -rf /opt/foam/foam-extend-{{ FRAMEWORK_VERSION }}/tutorials/*
+    FRAMEWORK_COMMIT_HASH=$(git -C /opt/foam/foam-extend-{{ OF_VERSION }} rev-parse HEAD)
+    jq --arg app openfoam --arg commit $FRAMEWORK_COMMIT_HASH \
+        --arg branch {{ FRAMEWORK_GIT_REF }} \
         '.[$app] |= if . == null then
         {
             fork: "foam-extend",
             branch: $branch,
             commit: $commit,
-            version: "{{ OPENFOAM_VERSION }}"
+            version: "{{ FRAMEWORK_VERSION }}"
         }
         else . +
         {
             fork: "foam-extend",
             branch: $branch,
             commit: $commit,
-            version: "{{ OPENFOAM_VERSION }}"
+            version: "{{ FRAMEWORK_VERSION }}"
         } end' /apps.json > /tmp/apps.json
     mv /tmp/apps.json /apps.json
 
 %runscript
-    /bin/bash -c 'cd /opt/foam/foam-extend-{{ OPENFOAM_VERSION }} && source etc/bashrc && mkdir -p $FOAM_USER_LIBBIN && mkdir -p $FOAM_USER_APPBIN'
+    /bin/bash -c 'cd /opt/foam/foam-extend-{{ FRAMEWORK_VERSION }} && source etc/bashrc && mkdir -p $FOAM_USER_LIBBIN && mkdir -p $FOAM_USER_APPBIN'
     if [ $# -eq 0 ]; then
-        /bin/bash -c "source /opt/foam/foam-extend-{{ OPENFOAM_VERSION }}/etc/bashrc && /bin/bash --login"
+        /bin/bash -c "source /opt/foam/foam-extend-{{ FRAMEWORK_VERSION }}/etc/bashrc && /bin/bash --login"
     else
-        /bin/bash -c "source /opt/foam/foam-extend-{{ OPENFOAM_VERSION }}/etc/bashrc && $@"
+        /bin/bash -c "source /opt/foam/foam-extend-{{ FRAMEWORK_VERSION }}/etc/bashrc && $@"
     fi
 
 %labels

basic/lammps.def

@@ -0,0 +1,67 @@
+# ---------------------------------------------------------------------------
+#
+# Create Ubuntu-based LAMMPS image
+#
+# Build
+#   apptainer build lpm.sif lammps.def
+#
+# Note
+#   apptainer version 1.3.1
+#
+# ---------------------------------------------------------------------------
+Bootstrap: localimage
+From: containers/basic/{{ OS_DISTRO }}-{{ OS_VERSION }}-{{MPI_IMPLEMENTATION}}-{{ MPI_VERSION }}.sif
+
+%arguments
+    OS_DISTRO=ubuntu
+    OS_VERSION=24.04
+    MPI_IMPLEMENTATION=openmpi
+    MPI_VERSION=4.1.5
+    FRAMEWORK_VERSION=patch_27Jun2024
+    FRAMEWORK_GIT_REF=patch_27Jun2024
+
+%post
+    DEBIAN_FRONTEND=noninteractive
+    apt-get update
+    apt-get -y install --no-install-recommends cmake
+    git clone -b {{ FRAMEWORK_VERSION }} https://github.com/lammps/lammps.git /opt/lammps
+    cd /opt/lammps
+    commit=$(git rev-parse HEAD)
+    mkdir build
+    cd build
+    cmake ../cmake
+    cmake --build .
+    make install PREFIX=/usr/local
+    curl -o /etc/apt/trusted.gpg.d/openfoam.asc https://dl.openfoam.org/gpg.key
+    jq --arg app lammps --arg commit $commit \
+        --arg release {{ FRAMEWORK_GIT_REF }} \
+        '.[$app] |= if . == null then
+        {
+            fork: "lammps",
+            release: $release,
+            commit: $commit,
+            version: "{{ FRAMEWORK_VERSION }}"
+        }
+        else . +
+        {
+            fork: "lammps",
+            release: $release,
+            commit: $commit,
+            version: "{{ FRAMEWORK_VERSION }}"
+        } end' /apps.json > /tmp/apps.json
+    mv /tmp/apps.json /apps.json
+
+%environment
+    export PATH="/usr/local/bin:${PATH}"
+    export LD_LIBRARY_PATH="/usr/local/lib:${LD_LIBRARY_PATH}"
+
+%runscript
+    if [ $# -eq 0 ]; then
+        /bin/bash -c "/bin/bash --login"
+    else
+        /bin/bash -c "$@"
+    fi
+
+%labels
+    Maintainer Mohammed Elwardi Fadeli
+    Description Ubuntu-based OpenFOAM (Foundation version) image with OpenMPI

basic/openmpi.def

@@ -10,35 +10,37 @@
 #
 # ---------------------------------------------------------------------------
 Bootstrap: docker
-From: ubuntu:{{ OS_VERSION }}
+From: {{ OS_DISTRO }}:{{ OS_VERSION }}
 
 %arguments
+    OS_DISTRO=ubuntu
     OS_VERSION=24.04
-    OPENMPI_VERSION=4.1.5
+    MPI_IMPLEMENTATION=openmpi
+    MPI_VERSION=4.1.5
 
 %post
     DEBIAN_FRONTEND=noninteractive
     apt-get update
     apt-get -y install --no-install-recommends \
         curl gcc g++ gfortran make file jq ca-certificates bzip2 git
-    export OPENMPI_VERSION={{ OPENMPI_VERSION }}
-    ompi_short=$(echo {{ OPENMPI_VERSION }} | cut -d '.' -f1-2)
-    export OMPI_URL="https://download.open-mpi.org/release/open-mpi/v$ompi_short/openmpi-{{ OPENMPI_VERSION }}.tar.bz2"
+    export MPI_VERSION={{ MPI_VERSION }}
+    ompi_short=$(echo {{ MPI_VERSION }} | cut -d '.' -f1-2)
+    export OMPI_URL="https://download.open-mpi.org/release/open-mpi/v$ompi_short/openmpi-{{ MPI_VERSION }}.tar.bz2"
     export OMPI_DIR=/opt/ompi
     mkdir -p $OMPI_DIR /tmp/ompi
-    cd /tmp/ompi && curl -O $OMPI_URL && tar -xjf openmpi-$OPENMPI_VERSION.tar.bz2
-    cd /tmp/ompi/openmpi-$OPENMPI_VERSION && ./configure --prefix=$OMPI_DIR && make -j$(nproc) install
+    cd /tmp/ompi && curl -O $OMPI_URL && tar -xjf openmpi-$MPI_VERSION.tar.bz2
+    cd /tmp/ompi/openmpi-$MPI_VERSION && ./configure --prefix=$OMPI_DIR && make -j$(nproc) install
     export PATH=$OMPI_DIR/bin:$PATH
     export LD_LIBRARY_PATH=$OMPI_DIR/lib:$LD_LIBRARY_PATH
     echo '{}' > /apps.json
     jq --arg app openmpi \
         '.[$app] |= if . == null then
         {
-            version: "{{ OPENMPI_VERSION }}"
+            version: "{{ MPI_VERSION }}"
         }
         else . +
         {
-            version: "{{ OPENMPI_VERSION }}"
+            version: "{{ MPI_VERSION }}"
         } end' /apps.json > /tmp/apps.json
     mv /tmp/apps.json /apps.json