keceli/mpi_benchmark:nwchem_base

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

Singularity Recipe

Bootstrap: shub
From: keceli/mpi_benchmark:theta

%post
   yum update -y
   yum install -y openssh-server openssh-clients python-devel tcsh
   PATH=$PATH:/mpich-3.2.1/install/bin/
   LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/mpich-3.2.1/install/lib
   cd /container
   git clone -b release-6-8 https://github.com/nwchemgit/nwchem.git nwchem-6.8
#   cd nwchem-6.8/src 
#   pwd
#   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 BLAS_SIZE=4
#   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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Metrics

key value
id /containers/keceli-mpi_benchmark-nwchem_base
collection name keceli/mpi_benchmark
branch master
tag nwchem_base
commit 7eed092e27dcf5f4fef6621fcec4432e00bfa526
version (container hash) a77629c70eed5622a294565b3088c475
build date 2018-10-09T22:31:42.734Z
size (MB) 2064
size (bytes) 675422239
SIF Download URL (please use pull with shub://)
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