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)[source]¶
Bases:
aiida.engine.processes.workchains.restart.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¶
- resubmit_unconverged_geometry(calc)[source]¶
Resubmit a calculation it is not converged, but can be recovered.
Module contents¶
AiiDA-CP2K workchains