Yambo via Docker

An alternative to get the Yambo code is to install the Yambo container in your machine and this can be done in few steps:

• Install the docker platform (Linux or Mac). Follow the instruction in the docker website.

It is possible to run Docker by a normal user without the sudo privileges. In order to do that, you have to add your username to the group "docker" (suggested on Linux!).

For Linux users:

 sudo groupadd docker
 sudo usermod -aG docker $USER

For Mac users:

 sudo dscl . create /Groups/docker
 sudo dseditgroup -o edit -a $USER -t user docker

Log out and log back in so that your group membership is re-evaluated.

If you you prefer to use sudo please remember to add the "sudo" command before all the commands below.

• Download the script file "drun" that will help you to hide the many options needed by the container:

wget https://raw.githubusercontent.com/nicspalla/yambo-containers/main/drun

then give the file execute privileges:

chmod +x drun

Move (or copy) this file in the directory where you want to use Yambo and use it as prefix of your Yambo calculation.

• First you have to initialize the environment needed by the container:

./drun -i

this command will pull the container (needs ~1.8GB in your filesystem) if not already done and will create a file named env.txt needed by the container to run Yambo.

• Now you can run yambo like in this example:

./drun yambo -F yambo.in -J yambo.out

These are the options of the script drun:

-i                 # container initialization
-np N              # Number of MPI tasks for a parallel run (default 0, i.e. serial run)
-t N               # Number of threads per process/task (default 1)
--env-file FILE    # set the path of an environment file (default ./env.txt)
-c IMAGE:TAG       # set the name and tag of the container image (default maxcentre/yambo:5.1.0_gcc9)

If the yambo container is working correctly this command

./drun yambo -h

should provide in output the help for yambo usage.

• To delete the container images downloaded, you can use this command:

docker image rm <image_name>

To remove all the stopped containers, use this command:

docker system prune