siesta_in_docker

This is just a simple Dockerfile at the moment built upon ubuntu to run SIESTA.

In order to build the image type:

docker build -t siesta .

Run container

docker run -it siesta bash

this will get you inside the docker container with a precompiled siesta installed in /opt/siesta-4.1-b2/

This is a simple build based on gfortran and openmpi. Use at your own risk!

This repository is meant to be only as a basic reference install. The binary is built using openmpi gfortran and netCDF4. The sisl python toolset is also included.