KIT-Workflows / QE_run

Quantum ESPRESSO Runner

Version: 0.0.1

Author: J. Schaarschmidt

Description

This script automates the process of running Quantum ESPRESSO calculations. It reads parameters from a YAML file, sets up the environment, and executes the Quantum ESPRESSO calculation using MPI for parallel execution. The output is saved to a specified file.

Inputs

• rendered_wano.yml: A YAML file containing the input parameters for the Quantum ESPRESSO calculation, including the input file name.

Outputs

• A file with a *.pwo extension where the results of the Quantum ESPRESSO calculation will be saved.