forked from lijiext/lammps
111 lines
3.9 KiB
Modula-2
111 lines
3.9 KiB
Modula-2
BootStrap: docker
|
|
From: centos:8
|
|
|
|
%post
|
|
dnf -y install epel-release dnf-utils
|
|
dnf config-manager --set-enabled PowerTools
|
|
dnf -y update
|
|
dnf -y install vim-enhanced git file make cmake patch which file ninja-build \
|
|
ccache gcc-c++ gcc-gfortran clang libomp-devel gdb valgrind libubsan libasan libtsan \
|
|
eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \
|
|
openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
|
|
netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
|
|
enchant python3-virtualenv doxygen diffutils latexmk readline-devel \
|
|
texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
|
|
texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
|
|
texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
|
|
texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
|
|
texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
|
|
blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel \
|
|
zstd libzstd-devel
|
|
dnf clean all
|
|
|
|
# we need to reset any module variables
|
|
# inherited from the host.
|
|
unset __LMOD_REF_COUNT__LMFILES_
|
|
unset __LMOD_REF_COUNT_PATH
|
|
unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
|
|
unset __LMOD_REF_COUNT_MANPATH
|
|
unset __LMOD_REF_COUNT_MODULEPATH
|
|
unset __LMOD_REF_COUNT_LOADEDMODULES
|
|
unset _LMFILES_
|
|
unset MODULEPATH
|
|
unset MODULESHOME
|
|
unset MODULEPATH_ROOT
|
|
unset LOADEDMODULES
|
|
unset LMOD_SYSTEM_DEFAULT_MODULES
|
|
|
|
# load MPI by default
|
|
. /etc/profile
|
|
module load mpi
|
|
|
|
# manually install Plumed
|
|
mkdir plumed
|
|
cd plumed
|
|
version=2.6.1
|
|
curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
|
|
tar -xzf plumed.tar.gz
|
|
cd plumed-${version}
|
|
./configure --disable-doc --prefix=/usr
|
|
make
|
|
make install
|
|
# fix up installation for CentOS and Fedora
|
|
mv -v /usr/lib64/pkgconfig/plumed* /usr/share/pkgconfig/
|
|
cd ../../
|
|
rm -rvf plumed
|
|
|
|
# create missing readline pkgconfig file
|
|
cat > /usr/lib64/pkgconfig/readline.pc <<EOF
|
|
prefix=/usr
|
|
exec_prefix=/usr
|
|
libdir=/usr/lib64
|
|
includedir=/usr/include
|
|
|
|
Name: Readline
|
|
Description: GNU Readline library for command line editing
|
|
URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
|
|
Version: 7.0
|
|
Requires.private: ncurses
|
|
Libs: -L\${libdir} -lreadline
|
|
Cflags: -I\${includedir}/readline
|
|
EOF
|
|
# set custom prompt indicating the container name
|
|
CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
|
|
cat >$CUSTOM_PROMPT_ENV <<EOF
|
|
#!/bin/bash
|
|
PS1="[centos8:\u@\h] \W> "
|
|
EOF
|
|
chmod 755 $CUSTOM_PROMPT_ENV
|
|
|
|
|
|
%environment
|
|
LC_ALL=C
|
|
export LC_ALL
|
|
|
|
# we need to reset any module variables
|
|
# inherited from the host.
|
|
unset __LMOD_REF_COUNT__LMFILES_
|
|
unset __LMOD_REF_COUNT_PATH
|
|
unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
|
|
unset __LMOD_REF_COUNT_MANPATH
|
|
unset __LMOD_REF_COUNT_MODULEPATH
|
|
unset __LMOD_REF_COUNT_LOADEDMODULES
|
|
unset _LMFILES_
|
|
unset MODULEPATH
|
|
unset MODULESHOME
|
|
unset MODULEPATH_ROOT
|
|
unset LOADEDMODULES
|
|
unset LMOD_SYSTEM_DEFAULT_MODULES
|
|
|
|
# load MPI by default
|
|
. /etc/profile
|
|
module load mpi
|
|
# 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 akohlmey, rbberger
|