forked from lijiext/lammps
96 lines
4.1 KiB
Modula-2
96 lines
4.1 KiB
Modula-2
BootStrap: docker
|
|
From: fedora:32
|
|
|
|
%post
|
|
dnf -y update
|
|
dnf -y install vim-enhanced git file make cmake patch which file Lmod \
|
|
ninja-build clang libomp-devel libubsan libasan libtsan diffutils \
|
|
dos2unix findutils rsync python-devel libjpeg-devel libpng-devel \
|
|
ccache gcc-c++ gcc-gfortran gdb valgrind eigen3-devel openblas-devel \
|
|
openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
|
|
netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
|
|
mingw-filesystem-base mingw32-nsis mingw-binutils-generic \
|
|
mingw32-filesystem mingw32-pkg-config \
|
|
mingw64-filesystem mingw64-pkg-config \
|
|
mingw32-crt mingw32-headers mingw32-binutils \
|
|
mingw64-crt mingw64-headers mingw64-binutils \
|
|
mingw32-cpp mingw32-gcc mingw32-gcc-gfortran mingw32-gcc-c++ \
|
|
mingw64-cpp mingw64-gcc mingw64-gcc-gfortran mingw64-gcc-c++ \
|
|
mingw32-libgomp mingw64-libgomp \
|
|
mingw32-winpthreads mingw64-winpthreads \
|
|
mingw32-winpthreads-static mingw64-winpthreads-static \
|
|
mingw32-eigen3 mingw64-eigen3 \
|
|
mingw32-libjpeg-turbo mingw64-libjpeg-turbo \
|
|
mingw32-libjpeg-turbo-static mingw64-libjpeg-turbo-static \
|
|
mingw32-libpng mingw64-libpng \
|
|
mingw32-libpng-static mingw64-libpng-static \
|
|
mingw32-zlib mingw64-zlib \
|
|
mingw32-zlib-static mingw64-zlib-static \
|
|
mingw32-expat mingw64-expat \
|
|
mingw64-expat-static mingw32-expat-static \
|
|
mingw32-sqlite-static mingw64-sqlite-static \
|
|
enchant python3-virtualenv doxygen \
|
|
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
|
|
dnf clean all
|
|
|
|
# enable Lmod and load MPI
|
|
source /usr/share/lmod/lmod/init/profile
|
|
module purge
|
|
module load mpi
|
|
|
|
# manually install Plumed
|
|
mkdir plumed
|
|
cd plumed
|
|
version=2.6.0
|
|
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-${version}
|
|
./configure --disable-doc --prefix=/usr
|
|
make
|
|
make install
|
|
# fix up installation for CentOS and Fedora
|
|
mv -v /usr/lib64/pkgconfig/plumed* /usr/share/pkgconfig/
|
|
cd ../../
|
|
rm -rvf plumed
|
|
|
|
# set custom prompt indicating the container name
|
|
CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
|
|
cat >$CUSTOM_PROMPT_ENV <<EOF
|
|
#!/bin/bash
|
|
PS1="[fedora32:\u@\h] \W> "
|
|
EOF
|
|
chmod 755 $CUSTOM_PROMPT_ENV
|
|
|
|
%environment
|
|
# 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
|
|
# restrict OpenMPI to shared memory comm by default
|
|
OMPI_MCA_btl="tcp,self"
|
|
# 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
|