aiida_yambo.workflows.ypprestart
#
Module Contents#
Classes#
This module interacts directly with the yambo plugin to submit calculations |
- class aiida_yambo.workflows.ypprestart.YppRestart(*args, **kwargs)[source]#
Bases:
aiida_quantumespresso.workflows.protocols.utils.ProtocolMixin
,aiida.engine.processes.workchains.restart.BaseRestartWorkChain
This module interacts directly with the yambo plugin to submit calculations
This module submits calculations using the yambo plugin, and manages them, including restarting the calculation in case of: 1. Memory problems (will reduce MPI parallelism before resubmitting) – to be fixed 2. Queue time exhaustions (will increase time by a fraction before resubmitting) 3. Parallelism errors (will reduce the MPI the parallelism before resubmitting) – to be fixed 4. Errors originating from a few select unphysical input parameters like too low bands. – to be fixed
- classmethod get_protocol_filepath()[source]#
Return
pathlib.Path
to the.yaml
file that defines the protocols.
- classmethod get_builder_from_protocol(code, protocol='merge_QP', overrides={}, parent_folder=None, **_)[source]#
Return a builder prepopulated with inputs selected according to the chosen protocol. :return: a process builder instance with all inputs defined ready for launch.
- validate_parameters()[source]#
validation of the input parameters… including settings and the namelist… for example, the parallelism namelist is different from version the version… we need some input helpers to fix automatically this with respect to the version of yambo
- should_run_ypp()[source]#
understand if it is only a post processing of ypp or you need also to run a YppCalculation
- report_error_handled(calculation, action)[source]#
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. :param calculation: the failed calculation node :param action: a string message with the action taken