triqs_dftkit.qe.driver.MPIHandler

class triqs_dftkit.qe.driver.MPIHandler(mpi_exec: str = 'mpirun', n_cores: int = 1)[source]

Handles MPI configuration and execution environment for parallel DFT calculations.

This class encapsulates MPI-related configuration and provides utilities for running parallel executables with proper environment variable handling.

Attributes

mpi_exec	(str) The MPI executor command (e.g., “mpirun”, “mpiexec”, “srun”).
n_cores	(int) Number of MPI processes/cores to use for parallel execution.

Methods

`get_env_vars`()	Retrieve essential environment variables for subprocess execution.
`is_master_node`()	Check if this is the master MPI node.
`report`(*args)	Report a message (only from master MPI node).

Examples

>>> mpi_handler = MPIHandler(mpi_exec="mpirun -np 4", n_cores=4)
>>> env = mpi_handler.get_env_vars()