verysure/miniconda3-rdkit-dftb:stable
$ singularity pull shub://verysure/miniconda3-rdkit-dftb:stable
Singularity Recipe
BootStrap: docker
From: ubuntu:bionic
%labels
MAINTAINER verysure
%files
files/environment-stable.yml /
files/initrc /
files/shell.sh /bin/
%post
apt-get -qq update --fix-missing
apt-get install -yq wget bzip2 xz-utils libxrender-dev libxext-dev
chmod a+x /bin/shell.sh
# install conda
wget --quiet https://repo.continuum.io/miniconda/Miniconda3-4.5.1-Linux-x86_64.sh -O /miniconda.sh
bash /miniconda.sh -b -p /opt/conda
rm /miniconda.sh
# install rdkit and ase dependencies
. /opt/conda/etc/profile.d/conda.sh
conda config --set auto_update_conda False
conda install -y -n base conda=4.5.2
conda env create -f /environment-stable.yml
# install dftb
wget --quiet http://www.dftbplus.org/fileadmin/DFTBPLUS/public/dftbplus/18.1/dftbplus-18.1.x86_64-linux.tar.xz -O /dftbplus.tar.xz
tar -xf /dftbplus.tar.xz -oC /
mv /dftbplus-18.1.x86_64-linux /dftb
# install sk files
wget --quiet http://www.dftb.org/fileadmin/DFTB/public/slako-unpacked.tar.xz -O /dftbsk.tar.xz
tar -xf /dftbsk.tar.xz -oC /dftb
# change
chmod a+rX -R /dftb
# clean up
conda clean -y -a
apt-get clean -yq
rm /dftbsk.tar.xz
rm /dftbplus.tar.xz
rm /environment-stable.yml
%environment
export DFTB_PREFIX=/dftb/slako/3ob/3ob-3-1/
export DFTB_COMMAND=/dftb/bin/dftb+
export OMP_NUM_THREADS=1
export SINGULARITY_SHELL=/bin/shell.sh
Collection
- Name: verysure/miniconda3-rdkit-dftb
- License: MIT License
View on Datalad
Metrics
key | value |
---|---|
id | /containers/verysure-miniconda3-rdkit-dftb-stable |
collection name | verysure/miniconda3-rdkit-dftb |
branch | master |
tag | stable |
commit | f217079fe1958724675cc8f07f05cb0988e6af6a |
version (container hash) | b564915bc90a7ad1e2bfb206ee56970b |
build date | 2018-05-03T20:08:01.945Z |
size (MB) | 2522 |
size (bytes) | 819519519 |
SIF | Download URL (please use pull with shub://) |
Datalad URL | View on Datalad |
Singularity Recipe | Singularity Recipe on Datalad |
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