Versions: [4.0.2]


Download        : docker pull
Compressed Size : 119MB


SIESTA performs electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.


Pull (Download)

To download the latest version of siesta run,

docker pull

or to download a specific version of siesta run,

docker pull


To run the container as an application run,

docker run --rm siesta --version

or to run the container in an interactive session run,

docker run -it --rm bash

Mounting volumes between the container and your machine

To access files from your machine within the siesta container you’ll have to mount them using the -v external/path:internal/path option.

For example,

docker run -v ~/Documents/Data:/Data siesta /Data/myData.csv

which will mount the ~/Documents/Data directory on your computer to the /Data directory within the container.


If you’re looking to use this container in an HPC environment we recommend using Singularity-HPC to use the container just as any other module on the cluster. Check out the SHPC siesta container here.