Add Ubuntu 20.04 Intel OpenCL container

    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

    cat >$CUSTOM_PROMPT_ENV <<EOF

#!/bin/bash

PS1="[ubuntu18/intel:\u@\h] \W> "

PS1="[ubuntu18.04/intel:\u@\h] \W> "

EOF

    chmod 755 $CUSTOM_PROMPT_ENV

BootStrap: docker

From: ubuntu:20.04

%post

    export DEBIAN_FRONTEND=noninteractive

    apt-get update

    apt-get install --no-install-recommends -y software-properties-common

    add-apt-repository ppa:openkim/latest

    apt-get update

    apt-get upgrade --no-install-recommends -y

    apt-get install --no-install-recommends -y \

        bc \

        build-essential \

        ccache \

        clang \

        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 \

        libnetcdf-dev \

        libomp-dev \

        libopenblas-dev \

        libnuma-dev \

        libpng-dev \

        libproj-dev \

        libvtk6-dev \

        libyaml-dev \

        libzstd-dev \

        make \

        mpi-default-bin \

        mpi-default-dev \

        ninja-build \

        python3-dev \

        python3-pip \

        python3-pkg-resources \

        python3-setuptools \

        python3-virtualenv \

        rsync \

        ssh \

        vim-nox \

        virtualenv \

        voro++-dev \

        wget \

        xxd \

        valgrind \

        gdb \

        zstd \

        libkim-api-dev \

        openkim-models

    ###########################################################################

    # Intel OpenCL

    ###########################################################################

    add-apt-repository ppa:intel-opencl/intel-opencl

    apt-get update

    apt-get install -y intel-opencl-icd

    ###########################################################################

    # KIM-API

    ###########################################################################

    # workaround for installing files in /usr/share/doc inside of a container

    sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes

    apt-get install -y libkim-api-doc

    sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes

    # install KIM models

    KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples

    gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz

    gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz

    kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003

    kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ

    kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar

    kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ

    kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003

    kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu

    ###########################################################################

    # Plumed

    ###########################################################################

    export PLUMED_PKG_VERSION=2.6.1

    mkdir plumed

    cd plumed

    curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz

    tar -xzf plumed.tar.gz

    cd plumed-${PLUMED_PKG_VERSION}

    ./configure --disable-doc --prefix=/usr

    make

    make install

    cd ../../

    rm -rvf plumed

    ###########################################################################

    # Customizations

    ###########################################################################

    # 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="[ubuntu20.04/intel:\u@\h] \W> "

EOF

    chmod 755 $CUSTOM_PROMPT_ENV

    ###########################################################################

    # Cleanup

    ###########################################################################

    # clean cache

    rm -rf /var/lib/apt/lists/*

%environment

    LC_ALL=C

    export LC_ALL

    # tell OpenMPI to not try using Infiniband

    OMPI_MCA_btl="^openib"

    # do not warn about unused components as this messes up testing

    OMPI_MCA_btl_base_warn_component_unused="0"

    export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused

%labels

    Author rbberger, akohlmey