triqs_dftkit.qe.driver

Quantum ESPRESSO driver for TRIQS+DFT workflow automation.

This module provides a driver class for automating Quantum ESPRESSO (QE) and Wannier90 workflows in the context of DMFT calculations with TRIQS/modest

Classes

Driver(seedname, mpi_handler)	Driver for orchestrating Quantum ESPRESSO and Wannier90 calculations.
MPIHandler([mpi_exec, n_cores])	Handles MPI configuration and execution environment for parallel DFT calculations.

Exceptions

DFTWorkflowError

Exception raised for errors in the DFT workflow.