Bootstrap: docker
From: ubuntu:latest

%arguments

  NPROCS=4
  OPENMPI_VERSION=4.1.6
  LAMMPS_VERSION=29Aug2024

%post

  ### Install OpenMPI dependencies

  apt-get update
  apt-get install -y wget bash gcc gfortran g++ make file bzip2 ca-certificates libucx-dev

  ### Build OpenMPI

  OPENMPI_VERSION_SHORT=$(echo {{ OPENMPI_VERSION }} | cut -f 1-2 -d '.')
  cd /opt
  mkdir ompi
  wget -q https://download.open-mpi.org/release/open-mpi/v${OPENMPI_VERSION_SHORT}/openmpi-{{ OPENMPI_VERSION }}.tar.bz2
  tar -xvf openmpi-{{ OPENMPI_VERSION }}.tar.bz2
  # Compile and install
  cd openmpi-{{ OPENMPI_VERSION }}
  ./configure --prefix=/opt/ompi --with-ucx=/usr
  make -j{{ NPROCS }}
  make install
  cd ..
  rm -rf openmpi-{{ OPENMPI_VERSION }} openmpi-{{ OPENMPI_VERSION }}.tar.bz2

  ### Build example application

  # Install LAMMPS dependencies
  apt-get install -y cmake

  export OMPI_DIR=/opt/ompi
  export PATH="$OMPI_DIR/bin:$PATH"
  export LD_LIBRARY_PATH="$OMPI_DIR/lib:$LD_LIBRARY_PATH"
  export CMAKE_PREFIX_PATH="$OMPI_DIR:$CMAKE_PREFIX_PATH"
 
  # Build LAMMPS
  cd /opt
  wget -q https://download.lammps.org/tars/lammps-{{ LAMMPS_VERSION }}.tar.gz
  tar xf lammps-{{ LAMMPS_VERSION }}.tar.gz
  cd lammps-{{ LAMMPS_VERSION }}
  cmake -S cmake -B build \
    -DCMAKE_INSTALL_PREFIX=/opt/lammps \
    -DBUILD_MPI=yes \
    -DBUILD_OMP=yes
  cmake --build build --parallel {{ NPROCS }} --target install
  cp -r examples /opt/lammps/examples
  cd ..
  rm -rf lammps-{{ LAMMPS_VERSION }} lammps-{{ LAMMPS_VERSION }}.tar.gz

%environment
  export OMPI_DIR=/opt/ompi
  export PATH="$OMPI_DIR/bin:$PATH"
  export LD_LIBRARY_PATH="$OMPI_DIR/lib:$LD_LIBRARY_PATH"
  export MANPATH="$OMPI_DIR/share/man:$MANPATH"

  export LAMMPS_DIR=/opt/lammps
  export PATH="$LAMMPS_DIR/bin:$PATH"
  export LD_LIBRARY_PATH="$LAMMPS_DIR/lib:$LD_LIBRARY_PATH"
  export MANPATH="$LAMMPS_DIR/share/man:$MANPATH"

%runscript
  exec /opt/lammps/bin/lmp "$@"