seyitkale/gromacs:cent7

$ singularity pull shub://seyitkale/gromacs:cent7

Singularity Recipe

BootStrap: docker
From: centos:7

%post

# update system
yum install -y epel-release
yum group install -y "Development Tools"

yum install -y \
    tar gzip wget cmake  curl net-tools numactl libmlx4 librdmacm libibverbs libibverbs-utils dapl rdma libsysfs-devel libsysfs rdma-core-devel \


    wget https://www.open-mpi.org/software/ompi/v3.0/downloads/openmpi-3.0.0.tar.bz2
    tar -xjf openmpi-3.0.0.tar.bz2
    cd openmpi-3.0.0
    ./configure --prefix=/usr/local --with-hwloc --with-verbs
    make -j4
    make install
    ldconfig

    wget http://ftp.gromacs.org/pub/gromacs/gromacs-5.1.4.tar.gz
    tar zxf gromacs-5.1.4.tar.gz
    cd gromacs-5.1.4
    mkdir build
    cd build
    cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_INSTALL_PREFIX=/usr/local
    make
    make check
    make install
    cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=on -DGMX_MPI=on -DCMAKE_INSTALL_PREFIX=/usr/local
    make
    make check
    make install


%environment
    export LC_ALL=C
    export PATH=/opt//games:$PATH

%runscript

Collection


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Metrics

key value
id /containers/seyitkale-gromacs-cent7
collection name seyitkale/gromacs
branch master
tag cent7
commit 94cb0aa230ac16c8d3b79c9621e04b3f8435d647
version (container hash) 979055d739dc2895e9210edc008b0b30
build date 2018-08-04T22:20:18.799Z
size (MB) 1587
size (bytes) 532480031
SIF Download URL (please use pull with shub://)
Datalad URL View on Datalad
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