lammps/tools/singularity/ubuntu18.04_intel_opencl.def

BootStrap: docker
From: ubuntu:18.04

%post
    export DEBIAN_FRONTEND=noninteractive
    apt-get update
    apt-get upgrade --no-install-recommends -y
    apt-get install --no-install-recommends -y software-properties-common
    apt-get install --no-install-recommends -y \
        bc \
        build-essential \
        ccache \
        clang \
        clinfo \
        cmake \
        cmake-curses-gui \
        curl \
        doxygen \
        enchant \
        g++ \
        gcc \
        gfortran \
        git \
        hdf5-tools \
        less \
        libblas-dev \
        libeigen3-dev \
        libenchant-dev \
        libfftw3-dev \
        libgsl-dev \
        libhdf5-serial-dev \
        libhwloc-dev \
        libjpeg-dev \
        liblapack-dev \
        libomp-dev \
        libopenblas-dev \
        libnuma-dev \
        libpng-dev \
        libproj-dev \
        libvtk6-dev \
        make \
        mpi-default-bin \
        mpi-default-dev \
        ninja-build \
        ocl-icd-libopencl1 \
        ocl-icd-opencl-dev \
        python-dev \
        python-pip \
        python-pygments \
        python-virtualenv \
        python3-dev \
        python3-pip \
        python3-pkg-resources \
        python3-setuptools \
        python3-virtualenv \
        rsync \
        ssh \
        vim-nox \
        virtualenv \
        voro++-dev \
        wget \
        xxd \
        valgrind \
        gdb

    add-apt-repository ppa:intel-opencl/intel-opencl
    apt-get update
    apt-get install -y intel-opencl-icd

    # clean cache
    rm -rf /var/lib/apt/lists/*

    # set custom prompt indicating the container name
    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
    cat >$CUSTOM_PROMPT_ENV <<EOF
#!/bin/bash
PS1="[ubuntu18/intel:\u@\h] \W> "
EOF
    chmod 755 $CUSTOM_PROMPT_ENV


%environment
        LC_ALL=C
        export LC_ALL

%labels
    Author rbberger, akohlmey