95 lines
3.4 KiB
Modula-2
95 lines
3.4 KiB
Modula-2
BootStrap: docker
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From: centos:8
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%post
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dnf -y install epel-release dnf-utils
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dnf config-manager --set-enabled PowerTools
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dnf -y update
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dnf -y install vim-enhanced git file make cmake patch which file ninja-build \
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ccache gcc-c++ gcc-gfortran clang gdb valgrind libubsan libasan libtsan \
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eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \
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openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
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netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
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enchant python3-virtualenv doxygen diffutils \
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texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
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texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
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texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
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texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
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texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
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blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel
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dnf clean all
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# we need to reset any module variables
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# inherited from the host.
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unset __LMOD_REF_COUNT__LMFILES_
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unset __LMOD_REF_COUNT_PATH
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unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
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unset __LMOD_REF_COUNT_MANPATH
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unset __LMOD_REF_COUNT_MODULEPATH
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unset __LMOD_REF_COUNT_LOADEDMODULES
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unset _LMFILES_
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unset MODULEPATH
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unset MODULESHOME
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unset MODULEPATH_ROOT
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unset LOADEDMODULES
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unset LMOD_SYSTEM_DEFAULT_MODULES
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# load MPI by default
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. /etc/profile
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module load mpi
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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-${version}
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./configure --disable-doc --prefix=/usr
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make
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make install
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# fix up installation for CentOS and Fedora
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mv -v /usr/lib64/pkgconfig/plumed* /usr/share/pkgconfig/
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cd ../../
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rm -rvf plumed
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# set custom prompt indicating the container name
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CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
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cat >$CUSTOM_PROMPT_ENV <<EOF
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#!/bin/bash
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PS1="[centos8:\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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# we need to reset any module variables
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# inherited from the host.
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unset __LMOD_REF_COUNT__LMFILES_
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unset __LMOD_REF_COUNT_PATH
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unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
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unset __LMOD_REF_COUNT_MANPATH
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unset __LMOD_REF_COUNT_MODULEPATH
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unset __LMOD_REF_COUNT_LOADEDMODULES
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unset _LMFILES_
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unset MODULEPATH
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unset MODULESHOME
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unset MODULEPATH_ROOT
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unset LOADEDMODULES
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unset LMOD_SYSTEM_DEFAULT_MODULES
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# load MPI by default
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. /etc/profile
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module load mpi
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# restrict OpenMPI to shared memory comm by default
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OMPI_MCA_btl="tcp,self"
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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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