aiida_cp2k.workchains package¶
Submodules¶
aiida_cp2k.workchains.base module¶
Base work chain to run a CP2K calculation.
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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.
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__abstractmethods__
= frozenset({})¶
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__module__
= 'aiida_cp2k.workchains.base'¶
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_abc_cache
= <_weakrefset.WeakSet object>¶
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_abc_negative_cache
= <_weakrefset.WeakSet object>¶
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_abc_negative_cache_version
= 54¶
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_abc_registry
= <_weakrefset.WeakSet object>¶
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_process_class
¶
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resubmit_unconverged_geometry
(calc)[source]¶ Resubmit a calculation it is not converged, but can be recovered.
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Module contents¶
AiiDA-CP2K workchains