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.

Examples

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

The MPI executor command (e.g., “mpirun”, “mpiexec”, “srun”).

n_coresint

Number of MPI processes/cores to use for parallel execution.

Methods

__init__([mpi_exec, n_cores])

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).

Attributes

mpi_exec

n_cores