Set up

Set up#

Set up AiiDA on your own machine#

To run the tutorial material on your own machine, you need to install:

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:

  1. Download the tutorial image via this link.

  2. Install Virtual Box 6.1.6 or later.

  3. 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

  1. Install Docker on your workstation or laptop and Manage Docker as a non-root user.

  2. Install AiiDAlab launch with pipx (recommended):

    pipx install aiidalab-launch

    Or directly with pip (pip install aiidalab-launch).

  3. Create a profile for tutorial

    aiidalab-launch profile 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 the aiidalab-widgets-base from the default_apps list (or the whole default_apps line).

  4. Start AiiDAlab for tutorial profile with

    aiidalab-launch start -p tutorial

  5. 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:

aiidalab/aiidalab-on-azure

Contents