1. Getting set up


If you are using the Quantum Mobile virtual machine locally inside VirtualBox, you can skip this section.

1.1. Connect to your virtual machine

You should each have received from the instructors:

  • an IP address

  • a private SSH key aiida_tutorial_NUM

  • a public SSH key aiida_tutorial_NUM.pub

The steps below explain how to use these in order to connect to your personal virtual machine (VM) on Amazon Elastic Cloud 2 using the Secure Shell protocol. This VM is closely based on the Quantum Mobile VM and already includes a pre-configured AiiDA installation.

1.1.1. Linux and MacOS

It’s recommended for you to place the ssh key you received in a folder dedicated to your ssh configuration, to do so:

  • If not already present, create a .ssh directory in your home (mkdir ~/.ssh), and set its permissions: chmod 700 ~/.ssh

  • Copy the two keys aiida_tutorial_NUM and aiida_tutorial_NUM.pub in the ~/.ssh directory

  • Set the correct permissions on the private key: chmod 600 ~/.ssh/aiida_tutorial_NUM. You can check check with ls -l that the permissions of this file are now -rw-------.

After that ssh key is in place, you can add the following block your ~/.ssh/config file:

Host aiidatutorial
    Hostname IP_ADDRESS
    User max
    IdentityFile ~/.ssh/aiida_tutorial_NUM
    ForwardX11 yes
    ForwardX11Trusted yes
    LocalForward 8888 localhost:8888
    LocalForward 5000 localhost:5000
    ServerAliveInterval 120

replacing the IP address (IP_ADDRESS) and the NUM by the one you received.

Afterwards you can connect to the server using this simple command:

$ ssh aiidatutorial


Here’s a copy-paste ready command for you to use directly with zero configuration:

ssh \
      -i ~/.ssh/aiida-tutorial-max.pem \
      -L 8888:localhost:8888 \
      -L 5000:localhost:5000 \
      -o ServerAliveInterval=120 \
      -X -C \


On MacOS you need to install XQuartz in order to use X-forwarding.

1.1.2. Windows

If you’re running Windows 10, you may want to consider installing the Windows Subsystem for Linux (and then follow the instructions above). Alternatively:

  • Install the PuTTY SSH client.

  • Run PuTTYGen

    • Load the aiida_tutorial_NN private key (button “Load”). You may need to choose to show “All files (.)”, and select the file without any extension (Type: File).

    • In the same window, click on “Save private Key”, and save the key with the name aiida_tutorial_NN.ppk (don’t specify a password).

  • Run Pageant

    • It will add a new icon near the clock, in the bottom right of your screen.

    • Right click on this Pageant icon, and click on “View Keys”.

    • Click on “Add key” and select the aiida_tutorial_NN.ppk you saved a few steps above.

  • Run PuTTY

    • Put the given IP address as hostname, type aiidatutorial in “Saved Sessions” and click “Save”.

    • Go to Connection > Data and put max as autologin username.

    • Go to Connection > SSH > Tunnels, type 8888 in the “Source Port” box, type localhost:8888 in “Destination” and click “Add”.

    • Repeat the previous step for port 5000 instead of 8888.

    • Go back to the “Session” screen, select “aiidatutorial” and click “Save”

    • Finally, click “Open” (and click “Yes” on the putty security alert to add the VM to your known hosts). You should be redirected to a bash terminal on the virtual machine.


Next time you open PuTTY, select aiidatutorial and click “Load” before clicking “Open”.

In order to enable X-forwarding:

1.2. Start jupyter

Once connected to your virtual machine, type in the remote terminal

workon aiida

This will enable the virtual environment in which AiiDA is installed, allowing you to use AiiDA. Now type in the same shell:

jupyter notebook --no-browser

This will run a server with a web application called jupyter, which is used to create interactive python notebooks. In order to connect to the jupyter notebook server:

  • copy the URL that has been printed to the terminal (similar to http://localhost:8888/?token=2a3ba37cd1...)

  • open a web browser on your laptop and paste the URL

  • You will see a list of folders on your personal VM.

While keeping the first ssh connection running, open another ssh connection in a second terminal and type workon aiida here too. This terminal is the one we will actually use in this tutorial.


Our SSH configuration assumes that jupyter will serve the notebooks on port 8888. If you want to serve notebooks on different ports, you’ll also need to adjust the SSH configuration.

1.3. Downloading files

Throughout this tutorial, you will encounter links to download python scripts, jupyter notebooks and more. These files should be downloaded to the environment/working directory you use to run the tutorial. In particular, when running the tutorial on a linux virtual machine, copy the link address and download the files to the machine using the wget utility on the terminal:

wget <LINK>

where you replace <LINK> with the actual HTTPS link that you copied from the tutorial text in your browser. This will download that file in your current directory.

1.4. Troubleshooting

  • If you get errors ImportError: No module named aiida or No command ’verdi’ found, double check that you have loaded the virtual environment with workon aiida before launching python, ipython or the jupyter notebook server.

  • If, while connecting to your VM, you get a warning similar to:

    bind []:8888: Address already in use
    channel_setup_fwd_listener_tcpip: cannot listen to port: 8888

    your local port 8888 is already occupied - likely because you are running a jupyter notebook server locally. We suggest you stop any locally running jupyter notebook servers before connecting to the VM. If necessary, you can start them again after you have connected (jupyter notebook will then realize that port 8888 is already taken and simply serve the notebook on a different port).

  • If your browser cannot connect to the jupyter notebook server, check that you have configured SSH tunneling/forwarding as described above. Keep in mind that you need to start the jupyter server from the terminal connected to the VM, while opening the web browser locally on your laptop.

  • See the jupyter notebook documentation for compatibility of jupyter with various web browsers.