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
- Name: ResearchIT/nwchem
- License: None
View on Datalad
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://) |
Datalad URL | View on Datalad |
Singularity Recipe | Singularity Recipe on Datalad |
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