triqs_dftkit.vasp.driver

VASP driver for TRIQS+DFT workflow automation.

This module provides a driver class for automating VASP calculations using PLO projectors in the context of DMFT calculations with TRIQS/modest.

VASP runs as a persistent forked process communicating via a lock file mechanism, unlike QE which is called as separate subprocesses for each step.

Classes

Driver(seedname, plo_cfg, mpi_handler[, ...])	Driver for orchestrating VASP DFT calculations with PLO projectors.
MPIHandler([mpi_exec])	Handles MPI configuration and execution environment for parallel DFT calculations.

Exceptions

DFTWorkflowError

Exception raised for errors in the DFT workflow.