Set up#
Set up AiiDA on your own machine#
To run the tutorial material on your own machine, you need to install:
AiiDA (version 2.0.4)
aiida-quantumespresso (version 4.0.1)
Quantum ESPRESSO (version 7.0)
Note
Version numbers indicate the versions with which the tutorial was tested.
Using Quantum Mobile#
The tutorial can be run in the Quantum Mobile virtual machine. Simply:
Download the tutorial image via this link.
Install Virtual Box 6.1.6 or later.
Import the virtual machine image into Virtualbox:
File => Import Appliance
Using AiiDAlab Launch#
AiiDAlab Launch makes it easy to run AiiDA on your own workstation or laptop.
To use AiiDAlab launch you will have to
Install Docker on your workstation or laptop and Manage Docker as a non-root user.
Install AiiDAlab launch with pipx (recommended):
pipx install aiidalab-launch
Or directly with pip (
pip install aiidalab-launch
).Create a profile for tutorial
aiidalab-launch profiles add tutorial
It will ask you to edit the profile, since for the tutorial we only need the AiiDA environment, answer
Y
and let’s remove theaiidalab-widgets-base
from thedefault_apps
list (or the wholedefault_apps
line).Start AiiDAlab for
tutorial
profile withaiidalab-launch start -p tutorial
Follow the instructions on screen to open AiiDAlab in the browser.
See aiidalab-launch --help
for detailed help.
Note
Deploying AiiDAlab on Microsoft Azure
For our tutorial events, we use an AiiDAlab deployment on Microsoft Azure. Interested in having your own deployment of AiiDAlab on the Microsoft Azure Kubernetes Service? You can find all instructions on the corresponding GitHub repository: