Unverified Commit da0e60c1 authored by Richard Berger's avatar Richard Berger
Browse files

Apply changes to remaining containers

parent f6abdf97

tools/singularity/ubuntu18.04_intel_opencl.def

+63 −4
Original line number Diff line number Diff line
@@ -4,8 +4,10 @@ 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

    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 \
@@ -38,6 +40,8 @@ From: ubuntu:18.04 
        libpng-dev \

        libproj-dev \

        libvtk6-dev \

        libyaml-dev \

        libzstd-dev \

        make \

        mpi-default-bin \

        mpi-default-dev \
@@ -61,14 +65,62 @@ From: ubuntu:18.04 
        wget \

        xxd \

        valgrind \

        gdb

        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



    # clean cache

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

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

    # 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
@@ -79,6 +131,13 @@ EOF 
    chmod 755 $CUSTOM_PROMPT_ENV





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

    # Cleanup

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

    # clean cache

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





%environment

    LC_ALL=C

    export LC_ALL

tools/singularity/ubuntu18.04_nvidia.def

+62 −4
Original line number Diff line number Diff line
@@ -4,8 +4,10 @@ From: nvidia/cuda:11.0-devel-ubuntu18.04 
%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

    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 \
@@ -38,6 +40,8 @@ From: nvidia/cuda:11.0-devel-ubuntu18.04 
        libpng-dev \

        libproj-dev \

        libvtk6-dev \

        libyaml-dev \

        libzstd-dev \

        make \

        mpi-default-bin \

        mpi-default-dev \
@@ -61,13 +65,61 @@ From: nvidia/cuda:11.0-devel-ubuntu18.04 
        wget \

        xxd \

        valgrind \

        gdb

        gdb \

        zstd \

        libkim-api-dev \

        openkim-models



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

    # NVIDIA OpenCL

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



    mkdir -p /etc/OpenCL/vendors

    echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd



    # clean cache

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

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

    # 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
@@ -78,6 +130,12 @@ EOF 
    chmod 755 $CUSTOM_PROMPT_ENV





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

    # Cleanup

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

    # clean cache

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



%environment

    LC_ALL=C

    export LC_ALL

tools/singularity/ubuntu20.04_nvidia.def

+64 −4
Original line number Diff line number Diff line
@@ -4,8 +4,10 @@ From: nvidia/cuda:11.0-devel-ubuntu20.04 
%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

    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 \
@@ -38,6 +40,8 @@ From: nvidia/cuda:11.0-devel-ubuntu20.04 
        libpng-dev \

        libproj-dev \

        libvtk6-dev \

        libyaml-dev \

        libzstd-dev \

        make \

        mpi-default-bin \

        mpi-default-dev \
@@ -57,13 +61,63 @@ From: nvidia/cuda:11.0-devel-ubuntu20.04 
        wget \

        xxd \

        valgrind \

        gdb

        gdb \

        zstd \

        libkim-api-dev \

        openkim-models





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

    # NVIDIA OpenCL

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



    mkdir -p /etc/OpenCL/vendors

    echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd



    # clean cache

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



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

    # 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
@@ -74,6 +128,12 @@ EOF 
    chmod 755 $CUSTOM_PROMPT_ENV





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

    # Cleanup

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

    # clean cache

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



%environment

    LC_ALL=C

    export LC_ALL

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