Singularity.6.6-openmpi

BootStrap: yum
OSVersion: 7
MirrorURL: http://mirror.centos.org/centos-%{OSVERSION}/%{OSVERSION}/os/$basearch/
Include: yum

# If you want the updates (available at the bootstrap date) to be installed
# inside the container during the bootstrap instead of the General Availability
# point release (7.x) then uncomment the following line
#UpdateURL: http://mirror.centos.org/centos-%{OSVERSION}/%{OSVERSION}/updates/$basearch/

%environment
PATH=/usr/lib64/openmpi/bin/:$PATH
export PATH

%runscript
nwchem_openmpi "$@"

%post
 yum -y install epel-release
 yum -y install nwchem nwchem-openmpi nwchem-common ga-openmpi
 echo 'export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64/openmpi/lib/' >> /usr/share/nwchem/nwchem.sh
 ln -s /usr/lib64/openmpi/lib/libmpi_mpifh.so.12.0.1 /usr/lib64/openmpi/lib/libmpi_f77.so.1
 ln -s /usr/lib64/openmpi/lib/libmpi_mpifh.so.12.0.1 /usr/lib64/openmpi/lib/libmpi_f90.so.1
 ln -s /usr/lib64/openmpi/lib/libmpi.so.12.0.6 /usr/lib64/openmpi/lib/libmpi.so.1
 echo "source /usr/share/nwchem/nwchem.sh" >> /environment
 mkdir /scratch