cp2k-8.1.def

Bootstrap: docker
From: ubuntu:20.04

# First stage: Build CP2K with the full oneAPI installation
Stage: devel

%post
    export DEBIAN_FRONTEND=noninteractive
    apt-get update -y && apt-get upgrade -y
    apt-get install -y libboost-all-dev libgmp-dev build-essential automake wget curl git gnupg lsb-release

    # Add oneAPI repository
    echo "deb https://apt.repos.intel.com/oneapi all main" | tee /etc/apt/sources.list.d/oneAPI.list
    wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB -O - | apt-key add -

    # Update and install oneAPI Base Toolkit
apt-get update -y  \
    && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
    intel-oneapi-compiler-dpcpp-cpp \
    intel-oneapi-mkl-devel \
    intel-oneapi-compiler-fortran \
    intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic \
    intel-oneapi-mpi-devel \
    && rm -rf /var/lib/apt/lists/*

    # Set oneAPI environment variables
    source /opt/intel/oneapi/setvars.sh

    # Build Libint
    git clone /~https://github.com/evaleev/libint.git
    cd libint
    ./autogen.sh
    mkdir build
    cd build
    ../configure --prefix=/usr/local --enable-eri=1 --with-eri-max-am=6 --with-eri-opt-am=6
    make -j$(nproc)
    make install
    cd ../..

    # Clone CP2K and build it
    git clone --recursive --branch v8.2 /~https://github.com/cp2k/cp2k.git
    cd cp2k
    cp ./tools/toolchain/scripts/install_cp2k_toolchain.sh .
    chmod +x install_cp2k_toolchain.sh
    ./install_cp2k_toolchain.sh --mpi=ON --openmp=ON --mkl=ON --fftw=ON --scalapack=ON --libint=ON --install-all --yes
    mkdir build
    cd build
    ../tools/toolchain/scripts/setup_cp2k_toolchain.sh
    make -j$(nproc) VERSION="popt"

    # Move the CP2K binary to /opt/cp2k
    mkdir -p /opt/cp2k/bin
    mv ./exe/Linux-x86-64-intelx/cp2k.popt /opt/cp2k/bin

%files
    /opt/cp2k /opt/cp2k

# Second stage: Runtime with only necessary libraries
Stage: runtime

%post
    apt-get update -y && apt-get upgrade -y
    apt-get install -y gnupg lsb-release

    # Add oneAPI repository
    echo "deb https://apt.repos.intel.com/oneapi all main" | tee /etc/apt/sources.list.d/oneAPI.list
    wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB -O - | apt-key add -

    # Update and install oneAPI Runtime
    apt-get update -y
    apt-get install -y intel-oneapi-mpi-runtime intel-oneapi-mkl-runtime intel-oneapi-fftw-runtime intel-oneapi-scalapack-runtime

    # Clean up
    apt-get autoremove -y
    apt-get clean
    rm -rf /var/lib/apt/lists/*

%files from devel