siesta

Versions: [4.0.2]

siesta

Download        : docker pull ghcr.io/autamus/siesta
Compressed Size : 119MB

Description

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

Usage

Pull (Download)

To download the latest version of siesta run,

docker pull ghcr.io/autamus/siesta:latest

or to download a specific version of siesta run,

docker pull ghcr.io/autamus/siesta:4.0.2

Run

To run the container as an application run,

docker run --rm ghcr.io/autamus/siesta siesta --version

or to run the container in an interactive session run,

docker run -it --rm ghcr.io/autamus/siesta 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 ghcr.io/autamus/siesta siesta /Data/myData.csv

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

HPC

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.