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
- Name: OSC/sa_singularity_iqmol
- License: MIT License
View on Datalad
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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