114 lines
2.8 KiB
Modula-2
114 lines
2.8 KiB
Modula-2
BootStrap: docker
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From: ubuntu:18.04
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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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bc \
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build-essential \
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ccache \
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clang \
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cmake \
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cmake-curses-gui \
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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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libvtk6-dev \
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libyaml-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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python-dev \
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python-pip \
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python-pygments \
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python-virtualenv \
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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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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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libkim-api-dev \
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openkim-models
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# clean cache
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rm -rf /var/lib/apt/lists/*
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# manually install Plumed
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mkdir plumed
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cd plumed
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version=2.6.0
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curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
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tar -xzf plumed.tar.gz
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cd plumed-${version}
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./configure --disable-doc --prefix=/usr
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make
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make install
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# fix up installation for CentOS and Fedora
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# mv -v /usr/lib/pkgconfig/plumed* /usr/share/pkgconfig/
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cd ../../
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rm -rvf plumed
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# set custom prompt indicating the container name
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CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF
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#!/bin/bash
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PS1="[ubuntu18.04:\u@\h] \W> "
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EOF
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chmod 755 $CUSTOM_PROMPT_ENV
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%environment
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LC_ALL=C
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export LC_ALL
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export PATH=/usr/lib/ccache:$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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