aiida_orca.workchains package

Submodules

aiida_orca.workchains.base module

Base work chain to run an ORCA calculation

class aiida_orca.workchains.base.OrcaBaseWorkChain(*args: Any, **kwargs: Any)

Bases: BaseRestartWorkChain

Workchain to run a orca calculation with automated error handling and restarts.

__abstractmethods__ = frozenset({})

__module__ = 'aiida_orca.workchains.base'

_abc_impl = <_abc_data object>

_process_class

alias of OrcaCalculation

classmethod define(spec)

Define the process specification.

handle_known_unrecoverable_failure(calculation)

Handle exit status between 300-399.

These errors should come from aiida-orca plugin and are not recoverable.

handle_unknown_unrecoverable_failure(calculation)

Handle exit status between 1-299

These errors come from outside of aiida-orca plugin. For now we suppose that all of these are unrecoverable.

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. :param calculation: the failed calculation node :param action: a string message with the action taken

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.

Module contents

Initialize OrcaBaseWorkChain