aiida_quantumespresso.parsers.ph

Parser implementation for the PhCalculation calculation job class.

Module Contents

Classes

PhParser

Parser implementation for the PhCalculation calculation job class.

Functions

_is_initialization(→ bool)

Return whether the ph.x was run with (patterns) initialization options.

aiida_quantumespresso.parsers.ph._is_initialization(parameters: dict) → bool

Return whether the ph.x was run with (patterns) initialization options.

When ph.x is used with start_irr and last_irr set to 0, the binary doesn’t produce the usual JOB DONE statement, and immediately exits the job. This is used to quickly generate the displacement patterns needed for a correct parallelization of the code over both q-points and irreducible representations (irreps).

class aiida_quantumespresso.parsers.ph.PhParser(node: aiida.orm.CalcJobNode)

Bases: aiida_quantumespresso.parsers.base.BaseParser

Parser implementation for the PhCalculation calculation job class.

class_error_map

parse(**kwargs)

Parse the retrieved files from a PhCalculation into output nodes.