Add Ubuntu 20.04 OneAPI container definition
This commit is contained in:
Richard Berger
185
tools/singularity/ubuntu20.04_oneapi.def
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185
tools/singularity/ubuntu20.04_oneapi.def
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BootStrap: docker
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From: ubuntu:20.04
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%post
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export DEBIAN_FRONTEND=noninteractive
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apt-get update
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apt-get install --no-install-recommends -y software-properties-common
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add-apt-repository ppa:openkim/latest
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apt-get update
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apt-get upgrade --no-install-recommends -y
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apt-get install --no-install-recommends -y \
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gpg-agent \
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bc \
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build-essential \
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ccache \
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clang \
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curl \
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doxygen \
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enchant \
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g++ \
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gcc \
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gfortran \
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git \
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hdf5-tools \
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less \
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libblas-dev \
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libeigen3-dev \
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libenchant-dev \
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libfftw3-dev \
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libgsl-dev \
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libhdf5-serial-dev \
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libhwloc-dev \
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libjpeg-dev \
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liblapack-dev \
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libnetcdf-dev \
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libomp-dev \
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libopenblas-dev \
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libnuma-dev \
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libpng-dev \
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libproj-dev \
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libreadline-dev \
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libvtk6-dev \
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libyaml-dev \
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libzstd-dev \
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make \
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mpi-default-bin \
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mpi-default-dev \
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ninja-build \
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python3-dev \
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python3-pip \
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python3-pkg-resources \
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python3-setuptools \
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python3-virtualenv \
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rsync \
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ssh \
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texlive \
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texlive-latex-recommended \
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texlive-formats-extra \
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texlive-pictures \
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texlive-publishers \
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texlive-science \
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dvipng \
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latexmk \
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xindy \
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vim-nox \
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virtualenv \
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voro++-dev \
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wget \
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xxd \
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valgrind \
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gdb \
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zstd \
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libyaml-cpp-dev \
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libkim-api-dev \
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openkim-models
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###########################################################################
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# Latest CMake (needed for OneAPI)
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###########################################################################
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wget -O - https://apt.kitware.com/keys/kitware-archive-latest.asc 2>/dev/null | gpg --dearmor - | tee /etc/apt/trusted.gpg.d/kitware.gpg >/dev/null
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apt-add-repository 'deb https://apt.kitware.com/ubuntu/ focal main'
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apt update
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apt install -y cmake
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###########################################################################
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# OneAPI
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###########################################################################
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cd /tmp
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wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
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# add to your apt sources keyring so that archives signed with this key will be trusted.
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apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
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# remove the public key
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rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
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echo "deb https://apt.repos.intel.com/oneapi all main" | tee /etc/apt/sources.list.d/oneAPI.list
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add-apt-repository "deb https://apt.repos.intel.com/oneapi all main"
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apt update
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apt install -y \
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intel-oneapi-compiler-dpcpp-cpp \
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intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic \
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intel-oneapi-compiler-fortran \
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intel-oneapi-dev-utilities \
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intel-oneapi-openmp \
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intel-oneapi-ipp-devel \
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intel-oneapi-mpi-devel \
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intel-oneapi-tbb-devel \
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intel-oneapi-ippcp-devel \
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intel-oneapi-ccl-devel \
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intel-oneapi-dnnl-devel \
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intel-oneapi-onevpl-devel \
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intel-oneapi-dal-devel \
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intel-oneapi-mkl-devel \
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intel-oneapi-libdpstd-devel
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###########################################################################
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# KIM-API
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###########################################################################
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# workaround for installing files in /usr/share/doc inside of a container
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sed -i 's/path-exclude=\/usr\/share\/doc/#path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
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apt-get install -y libkim-api-doc
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sed -i 's/#path-exclude=\/usr\/share\/doc/path-exclude=\/usr\/share\/doc/g' /etc/dpkg/dpkg.cfg.d/excludes
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# install KIM models
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KIM_API_EXAMPLES=/usr/share/doc/libkim-api-dev/examples
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gunzip $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003/LennardJones612_UniversalShifted.params.gz
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gunzip $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ/ex_model_driver_P_LJ.f90.gz
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kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/LennardJones612__MD_414112407348_003
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kim-api-collections-management install system $KIM_API_EXAMPLES/model-drivers/ex_model_driver_P_LJ
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kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones_Ar
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kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/ex_model_Ar_P_LJ
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kim-api-collections-management install system $KIM_API_EXAMPLES/portable-models/LennardJones612_UniversalShifted__MO_959249795837_003
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kim-api-collections-management install system $KIM_API_EXAMPLES/simulator-models/Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
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###########################################################################
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# Plumed
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###########################################################################
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export PLUMED_PKG_VERSION=2.7.2
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mkdir plumed
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cd plumed
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curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz
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tar -xzf plumed.tar.gz
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cd plumed-${PLUMED_PKG_VERSION}
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./configure --disable-doc --prefix=/usr
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make
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make install
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cd ../../
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rm -rvf plumed
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###########################################################################
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# Customizations
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###########################################################################
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# set custom prompt indicating the container name
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CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF
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#!/bin/bash
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PS1="[ubuntu20.04_oneapi:\u@\h] \W> "
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EOF
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chmod 755 $CUSTOM_PROMPT_ENV
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###########################################################################
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# Cleanup
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###########################################################################
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# clean cache
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rm -rf /var/lib/apt/lists/*
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%environment
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LC_ALL=C
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export LC_ALL
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export PATH=/usr/lib/ccache:$PATH
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# tell OpenMPI to not try using Infiniband
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OMPI_MCA_btl="^openib"
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# do not warn about unused components as this messes up testing
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OMPI_MCA_btl_base_warn_component_unused="0"
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export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
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%labels
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Author akohlmey, rbberger
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