aiida_cp2k.workchains package

Submodules

aiida_cp2k.workchains.base module

Base work chain to run a CP2K calculation.

class aiida_cp2k.workchains.base.Cp2kBaseWorkChain(*args, **kwargs)

Bases: BaseRestartWorkChain

Workchain to run a CP2K calculation with automated error handling and restarts.

__abstractmethods__ = frozenset({})

__module__ = 'aiida_cp2k.workchains.base'

_abc_cache = <_weakrefset.WeakSet object>

_abc_negative_cache = <_weakrefset.WeakSet object>

_abc_negative_cache_version = 54

_abc_registry = <_weakrefset.WeakSet object>

_process_class

alias of Cp2kCalculation

classmethod define(spec)

Define the process specification.

overwrite_input_structure()

restart_incomplete_calculation(calc)

This handler restarts incomplete calculations.

resubmit_unconverged_geometry(calc)

Deprecated!

Please use restart_incomplete_calculation handler instead. This hanlder will be removed in the version 2.0 of the plugin.

results()

Attach the outputs specified in the output specification from the last completed process.

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

AiiDA-CP2K workchains

class aiida_cp2k.workchains.Cp2kBaseWorkChain(*args, **kwargs)

Bases: BaseRestartWorkChain

Workchain to run a CP2K calculation with automated error handling and restarts.

__abstractmethods__ = frozenset({})

__annotations__ = {}

__module__ = 'aiida_cp2k.workchains.base'

_abc_cache = <_weakrefset.WeakSet object>

_abc_negative_cache = <_weakrefset.WeakSet object>

_abc_negative_cache_version = 54

_abc_registry = <_weakrefset.WeakSet object>

_process_class

alias of Cp2kCalculation

_spec = <aiida.engine.processes.workchains.workchain.WorkChainSpec object>

classmethod define(spec)

Define the process specification.

overwrite_input_structure()

restart_incomplete_calculation(calc)

This handler restarts incomplete calculations.

resubmit_unconverged_geometry(calc)

Deprecated!

Please use restart_incomplete_calculation handler instead. This hanlder will be removed in the version 2.0 of the plugin.

results()

Attach the outputs specified in the output specification from the last completed process.

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.