tiagoftc/quantum-espresso repository overview

⁠Quantum Espresso Docker Image

This Docker image provides a lightweight setup of Quantum Espresso. It is intended for teaching and demonstration purposes, and as such, it is not fully optimized for performance.

Please note that this is not an official repository for Quantum Espresso. It was created to assist new users in getting started with plane-wave DFT simulations without the complexity of installation.

⁠How to use

1. Change into the directory that contains your input files.
2. Run

docker run --rm -ti -v $PWD:/io tiagoftc/quantum-espresso mpirun -np 4 pw.x -in scf.in | tee scf.out

The first time you run this, Docker will download the image from DockerHub, which may take a while (heavily dependent on your internet connection). If we do not specify a version, docker will download the image that is tagged as "latest". You can change the number of MPI processes by changing the number after the flag -np (in this example we are using 4).

⁠Notes

• Contains only the PW package from Quantum Espresso.
• Created primarily for educational and demonstration purposes.
• Not optimized for performance or production use.

⁠Acknowledgements:

This image is heavily based on the great work by Hans Fangohr on Dockerizing the Octopus code⁠, which served as the foundation for much of the structure used here.

For more information, the full source code is available on GitLab at the following link: soon