ResearchIT/nwchem:6.6-openmpi

$ singularity pull shub://ResearchIT/nwchem:6.6-openmpi

Singularity Recipe

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

Collection


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Metrics

key value
id /containers/ResearchIT-nwchem-6.6-openmpi
collection name ResearchIT/nwchem
branch master
tag 6.6-openmpi
commit 5f290a6da42f214e60c89d10e19bcb20a178b3cb
version (container hash) 4313f79fde2a408e727280805ad2382b
build date 2017-12-07T15:25:40.550Z
size (MB) 811
size (bytes) 259637279
SIF Download URL (please use pull with shub://)
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