keceli/mpi_benchmark:valence
$ singularity pull shub://keceli/mpi_benchmark:valence
Singularity Recipe
Bootstrap: shub
From: keceli/mpi_benchmark:theta
%post
yum update -y
yum groupinstall -y "Development Tools"
yum install -y gcc
yum install -y gcc-c++
yum install -y which
yum install -y wget
yum install -y git
yum install -y ca-certificates
yum install -y lapack-devel blas-devel
yum --enablerepo=extras install -y epel-release
yum install -y wget vim
yum install -y openssh-clients zip
yum install -y python-devel python-pip python-setuptools
yum install -y cmake3
export PATH=$PATH:/mpich-3.2.1/install/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/mpich-3.2.1/install/lib
cd /container
git clone https://github.com/VALENCE-software/VALENCE.git
cd VALENCE
git clone https://github.com/simint-chem/simint-generator simint-generator
cd simint-generator
mkdir -p build; cd build
cmake3 ../
make
cd ..
python ./create.py -g build/generator/ostei -l 3 -p 3 outdir
mkdir -p outdir/build; cd outdir/build
cmake3 $SIMINT_EXTRA -DSIMINT_C_FLAGS=-g -DENABLE_FORTRAN=ON -DSIMINT_VECTOR=scalar -DCMAKE_INSTALL_PREFIX=../../../simint ../
make;make install
cd /container/VALENCE
sed -i.bak s:/lib/:/lib64/: Makefile
sed -i.bak s:PRINT_TIMING=no:PRINT_TIMING=yes: Makefile
SEQUENTIAL=false make
%runscript
/container/VALENCE/bin/valence
Collection
- Name: keceli/mpi_benchmark
- License: None
View on Datalad
Metrics
key | value |
---|---|
id | /containers/keceli-mpi_benchmark-valence |
collection name | keceli/mpi_benchmark |
branch | master |
tag | valence |
commit | 338ab5cf048fc34485207f7e21e7499d3c44ab24 |
version (container hash) | 17a074c930dd7c9958d0c62001f3e6d7 |
build date | 2019-06-19T16:10:37.000Z |
size (MB) | 1106 |
size (bytes) | 328912927 |
SIF | Download URL (please use pull with shub://) |
Datalad URL | View on Datalad |
Singularity Recipe | Singularity Recipe on Datalad |
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