OSC/sa_singularity_iqmol:latest

$ singularity pull shub://OSC/sa_singularity_iqmol:latest

Singularity Recipe

BootStrap: docker
From: ubuntu:18.04

%labels
    Maintainer zyou@osc.edu
    Recipe https://github.com/OSC/sa_singularity_iqmol

%environment
    export QC=/opt/qchem
    export QCAUX=$QC/qcaux
    export QCPROG_S=$QC/exe/qcprog.exe_s
    export QCMPI=mpich3
    export QCRSH=ssh
    export PATH=$PATH:$QC/exe:$QC/bin
    export QCSCRATCH=$TMPDIR

%post
    apt update
    apt upgrade -y
    apt install -y wget
    wget -nc http://iqmol.org/download.php?get=iqmol_2.14.deb -O iqmol.deb
    DEBIAN_FRONTEND=noninteractive dpkg -i iqmol.deb || true
    DEBIAN_FRONTEND=noninteractive apt install -f -y
    DEBIAN_FRONTEND=noninteractive dpkg -i iqmol.deb
    rm -f iqmol.deb
    apt autoclean
    apt autoremove --purge -y
    rm -rf /var/lib/apt/lists/*

%runscript
    exec iqmol "$@"

Collection


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Metrics

key value
id /containers/OSC-sa_singularity_iqmol-latest
collection name OSC/sa_singularity_iqmol
branch master
tag latest
commit e594f7356925617a72e0e4e828ee603e61e397f6
version (container hash) bd827017d46fec3ad2d9bc1735ebec3f
build date 2020-09-02T03:57:55.145Z
size (MB) 462.0
size (bytes) 142839839
SIF Download URL (please use pull with shub://)
Datalad URL View on Datalad
Singularity Recipe Singularity Recipe on Datalad
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