Add CentOS 7 NVIDIA HPC SDK container

Author: rbberger

containers/singularity/centos7_nvhpc.def

@@ -0,0 +1,91 @@
+# CentOS 7 container based on NVIDIA HPC SDK container
+# By using this container image, you agree to the NVIDIA HPC SDK End-User License Agreement (https://docs.nvidia.com/hpc-sdk/eula)
+BootStrap: docker
+From: nvcr.io/nvidia/nvhpc:20.7-devel-centos7
+
+%post
+        yum -y install epel-release
+        yum -y update
+        yum -y install vim-enhanced \
+            ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi \
+            make cmake cmake3 ninja-build patch which file git Lmod \
+            libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python36-devel \
+            hdf5-devel python36-virtualenv python36-pip python-pip \
+            netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
+            python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant \
+            blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel zstd libzstd-devel
+        yum 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-${version}
+        ./configure --disable-doc --prefix=/usr
+        make -j 8
+        make install
+        # fix up installation for CentOS and Fedora
+        mv -v /usr/lib/pkgconfig/plumed* /usr/share/pkgconfig/
+        cd ../../
+        rm -rvf plumed
+
+        # set custom prompt indicating the container name
+        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+        cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[centos7:\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