Version: 0.0.1
Author: J. Schaarschmidt
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.
rendered_wano.yml
: A YAML file containing the input parameters for the Quantum ESPRESSO calculation, including the input file name.
- A file with a
*.pwo
extension where the results of the Quantum ESPRESSO calculation will be saved.