emrahidman/qeimage repository overview

⁠Repository Overview: QEImage

⁠Description

This Docker image includes a pre-configured environment for Quantum ESPRESSO (QE) and XCrySDen, optimized for scientific computations and visualization of crystalline structures and densities. It is intended to be used for material science simulations and research.

⁠Features

• Quantum ESPRESSO: A suite for electronic-structure calculations and materials modeling.
• XCrySDen: A crystalline and molecular structure visualization program.
• Multi-Platform Support: Designed to run on both AMD64 and ARM64 architectures (with appropriate setup).
• Pre-Installed Dependencies: Includes essential libraries and tools such as OpenBLAS, LAPACK, SCALAPACK, MPICH, and FFTW3.

⁠Usage

⁠Pull the Image

To pull the image from Docker Hub, use the following command:

docker pull emrahidman/qeimage:latest

⁠Running the Container on Mac M1

To run the container with XCrySDen support on a Mac M1, ensure you have XQuartz installed and running, then use:

xhost + 127.0.0.1

docker run -it --platform linux/amd64 -e DISPLAY=host.docker.internal:0 -v /tmp/.X11-unix:/tmp/.X11-unix -v <local_file_path>:/mnt/QuantumEspresso emrahidman/qeimage /bin/bash

⁠Running the Container on Windows

1. Install and run VcXsrv: Make sure VcXsrv is installed and running on your Windows machine.
2. Run the container:

docker run -it --platform linux/amd64 -e DISPLAY=host.docker.internal:0 -v /c/Users/yourusername/QuantumEspresso:/mnt/QuantumEspresso yourusername/qeimage /bin/bash

⁠Running XCrySDen Inside the Container

After starting the container, set the DISPLAY environment variable if necessary and run XCrySDen:

export DISPLAY=host.docker.internal:0
cd /xcrysden
./xcrysden

⁠Running Quantum ESPRESSO Inside the Container

Set parameters for executing Quantum Espresso as "root" user

export OMPI_ALLOW_RUN_AS_ROOT=1
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1

You can run pw.x(or other calculation commands) in both single and parallel execution modes.

Single Execution:

/q-e-qe-6.7MaX/bin/pw.x -in input_file > output_file

Parallel Execution:

mpirun -np 4 /q-e-qe-6.7MaX/bin/pw.x -in input_file > output_file

⁠Volumes

• /mnt/QuantumEspresso: Mount this directory to access your Quantum ESPRESSO files from the host machine.

⁠Environment Variables

• DISPLAY: Set this variable to connect to the X server on your host machine for GUI applications.

⁠Tags

• latest: The latest stable version of the image.

⁠License

This image is provided under the MIT License. Quantum ESPRESSO and XCrySDen have their own licenses. Please refer to their respective documentation for details.