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.