keceli/mpi_benchmark:nwchem

$ singularity pull shub://keceli/mpi_benchmark:nwchem

Singularity Recipe

Bootstrap: shub
From: shub://keceli/mpi_benchmark:nwchem_base

%post
#   yum update -y
#   yum install -y openssh-server openssh-clients python-devel tcsh
#   cd /container
#   git clone -b release-6-8 https://github.com/nwchemgit/nwchem.git nwchem-6.8
   cd /container/nwchem-6.8/src 
   pwd
   export PATH=$PATH:/mpich-3.2.1/install/bin/
   export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/mpich-3.2.1/install/lib
   export USE_MPI=y
   export NWCHEM_TARGET=LINUX64
   export NWCHEM_TOP=/container/nwchem-6.8
   export USE_PYTHONCONFIG=y 
   export PYTHONVERSION=2.7
   export PYTHONHOME=/usr
#   export BLAS_SIZE=4
   export USE_64TO32=y 
   export NWCHEM_MODULES="all python"
   export USE_INTERNALBLAS=y
   export FFLAGS='-g -fPIC'
   make nwchem_config FC=gfortran CC=gcc FFLAGS='-g -fPIC'
   make 64_to_32
   make FC=gfortran CC=gcc FFLAGS='-g -fPIC'
#
#%runscript
#   /container/nwchem-6.8/bin/LINUX64/nwchem "$@"

Collection


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key value
id /containers/keceli-mpi_benchmark-nwchem
collection name keceli/mpi_benchmark
branch master
tag nwchem
commit 338ab5cf048fc34485207f7e21e7499d3c44ab24
version (container hash) 7e7fdcac08c014c21911d0ac1a01989d
build date 2019-06-18T22:10:52.315Z
size (MB) 2575
size (bytes) 782778399
SIF Download URL (please use pull with shub://)
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