Quantum Mobile

Quantum Mobile is a Virtual Machine for computational materials science.

It comes with a collection of software packages for quantum mechanical calculations, including

• Quantum ESPRESSO
• Yambo
• fleur
• Siesta
• CP2K

all of which are set up and ready to be used through the AiiDA python framework for automated workflows and provenance tracking.

Please see releases for the latest VM image and installation instructions.

This repository contains the vagrant and ansible scripts to set up the VM.

Prerequisites

• vagrant >= 2.0
• virtualbox
• pip install -r requirements.txt

Create Virtual Machine

vagrant plugin install vagrant-vbguest  # optional, improves interface
vagrant up  # build vm from scratch (takes some tens of minutes)

Note: So far tested only on Unix, but should work on Windows as well.

Create image

# optional: reduce size of VM
#ansible-playbook playbook.yml --extra-vars "clean=true"
bash create_image.sh

Useful commands

• vagrant provision --provision-with ansible: re-run ansible scripts
• vagrant reload: restart machine
• vagrant halt: stop machine

• ./setup-ansible.sh             # inform ansible about ssh config
  ansible-playbook playbook.yml  # run ansible directly, add tags, ...
  

• scp -F vagrant-ssh default:/path/on/vm my/path

Acknowledgements

This work is supported by the MARVEL National Centre for Competency in Research and the MaX European centre of excellence