aiida_quantumespresso.workflows.matdyn.base

Workchain to run a Quantum ESPRESSO matdyn.x calculation with automated error handling and restarts.

Module Contents

Classes

MatdynBaseWorkChain

Workchain to run a Quantum ESPRESSO matdyn.x calculation with automated error handling and restarts.

Attributes

MatdynCalculation

aiida_quantumespresso.workflows.matdyn.base.MatdynCalculation

class aiida_quantumespresso.workflows.matdyn.base.MatdynBaseWorkChain(*args, **kwargs)

Bases: aiida.engine.BaseRestartWorkChain

Workchain to run a Quantum ESPRESSO matdyn.x calculation with automated error handling and restarts.

_process_class

classmethod define(spec)

Define the process specification.

setup()

Call the setup of the BaseRestartWorkChain and then create the inputs dictionary in self.ctx.inputs.

This self.ctx.inputs dictionary will be used by the BaseRestartWorkChain to submit the calculations in the internal loop.

report_error_handled(calculation, action)

Report an action taken for a calculation that has failed.

This should be called in a registered error handler if its condition is met and an action was taken.

Parameters:

• calculation – the failed calculation node

• action – a string message with the action taken

handle_unrecoverable_failure(node)

Handle calculations with an exit status below 400 which are unrecoverable, so abort the work chain.