Quantum Mobile

What is 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

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

You can run Quantum Mobile on your Windows, MacOS or Linux computer using the VirtualBox software. You can also install Quantum Mobile on virtual machines using cloud services like Amazon Web Services or OpenStack.

Download the VM

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

For issues encountered during installation of the VM, see the FAQ.

Build it from scratch

You would like to add/remove some components of the VM and produce your own modified VM image?

This git repository contains all the vagrant and ansible scripts required to set up the VM from scratch (note: plan >1h for this).

Prerequisites

vagrant >= 2.0.1
virtualbox
python
Host OS: Building Quantum Mobile has been tested on MacOS, Ubuntu and Windows (see instructions).

Create Virtual Machine

git clone https://github.com/marvel-nccr/quantum-mobile.git
cd quantum-mobile
pip install -r requirements.txt
ansible-galaxy install -r requirements.yml
vagrant plugin install vagrant-vbguest  # optional, improves interface
vagrant up  # build vm from scratch (takes some tens of minutes)

Note: Due to a bug in the vbguest vagrant plugin, there are some additional steps #60

Create image

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

./create_image.sh

Useful commands

vagrant provision --provision-with ansible: re-run ansible scripts
vagrant reload: restart machine
vagrant halt: stop machine
ANSIBLE_ARGS="-twannier90" vagrant provision --provision-with=ansible: run ansible scripts for the wannier90 tag

./setup-ansible.sh             # inform ansible about ssh config
ansible-playbook playbook.yml  # run ansible directly, add tags, ...
ansible-playbook playbook.yml  --tags wannier90

ssh -F vagrant-ssh default
scp -F vagrant-ssh default:/path/on/vm my/path
./reconnect_vagrant.sh # reconnect vagrant to an old VM
ansible-galaxy install -r requirements.yml --ignore-errors

Customizing Quantum Mobile

Please see the Quantum Mobile Wiki on how to adapt Quantum Mobile for your course / tutorial / ....

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist