jmhays/singularity-ebmetad:openmpi-ubuntu18.04

$ singularity pull shub://jmhays/singularity-ebmetad:openmpi-ubuntu18.04

Singularity Recipe

Bootstrap: docker
From: ubuntu:18.04


%files

    md_meta_EBMetaD/ 	/opt


%environment

    plumedir=/builds/md_meta_EBMetaD
    PATH=/usr/local/gromacs/bin:${PATH}

    export plumedir PATH


%labels

   AUTHOR jmh5sf@virginia.edu


%post

    apt-get update && apt-get -y install wget libopenmpi-dev gcc g++ libfftw3-dev make patch

    mkdir /builds
    cd /builds
    mv /opt/md_meta_EBMetaD /builds

    # Get gromacs 4.5.1
    wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.1.tar.gz
    tar xf gromacs-4.5.1.tar.gz
    cd gromacs-4.5.1
    ./configure --enable-mpi

    # Patch with plumed
    export plumedir=/builds/md_meta_EBMetaD
    cp ${plumedir}/patches/plumedpatch_gromacs_4.5.1.sh .
    bash plumedpatch_gromacs_4.5.1.sh -patch

    # Now make
    make -j8; make install

Collection


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Metrics

key value
id /containers/jmhays-singularity-ebmetad-openmpi-ubuntu18.04
collection name jmhays/singularity-ebmetad
branch master
tag openmpi-ubuntu18.04
commit 6705324b4bcae42181931eeb5d94973f767c0b45
version (container hash) 8bc3c010657abc1d4e8f1974a890031d
build date 2018-12-09T13:14:42.970Z
size (MB) 971
size (bytes) 267091999
SIF Download URL (please use pull with shub://)
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