qefoundation/ictp_workshop repository overview

This Docker contains the material used during the first week of the "Advanced Workshop on High-Performance & High-Throughput Materials Simulations using QUANTUM ESPRESSO" held in Trieste at from 16 to 27 January 2017. For more details see the poster.pdf file included in the docker. Input files, scripts and references used during the hands-on sessions are in the Tutorials directory. Inside the container you will be able to access the source code and run the executables of the following packages:

• QUANTUM ESPRESSO⁠.

  • Some examples use the Environ⁠ plugin for QUANTUM ESPRESSO codes.
  • You can visualize atomic structures, Fermi Surfaces, K-POINT paths with XCrysDen⁠

• ThermoPW⁠.

• YAMBO⁠. A code for many body calculations on solid state and molecular systems.

Instructions

1. Create a working directory in a disk with enough disk space (1GB would do) e.g.

> mkdir /scratch/host_disk/

1. Start the docker:

 docker run -p 2222:22 -v/scratch/host_disk/:/home/qe/docker_disk/ -di qefoundation/ictp_workshop 

• the option -p 2222:22 redirects the port 22 in the container to the port 2222 in the host.
• the option -v /scratch/host_disk/:/home/qe/docker_disk/ instructs the docker to mount a volume with mountpoint /home/qe/docker_disk/ which is connected with the /scratch/host_disk/ of the hosting machine.
• you need to specify options -d and -i because the container has to run in daemon mode and interactively.

1. You can now access the docker via ssh. The username is qe and the password is mammamia. Remember to redirect ssh to port 2222. Use the option -X so to allow the graphical application running inside the container to use the X server of the host machine.

> ssh -p 2222 -X [email protected] 

1. Once you are in the container you will find a directory named Tutorials. The directory contains all the hands-on lectures. Remember to run the examples in the mounted /home/qe/docker_disk/ directory because some of the example may require a significant amount of disk space.

2. To move data in and out the container you can use either the shared directory of the scp command. In this latter case remember that the ssh 22 port is redirected to port 2222 of the host environment, the option for redirecting the port with scp is -P ( capital P )

3. Have fun !!!