aiida_cp2k.calculations package¶
Module contents¶
AiiDA-CP2K input plugin.
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class
aiida_cp2k.calculations.
Cp2kCalculation
(*args, **kwargs)[source]¶ Bases:
aiida.engine.processes.calcjobs.calcjob.CalcJob
This is a Cp2kCalculation, subclass of JobCalculation, to prepare input for an ab-initio CP2K calculation.
For information on CP2K, refer to: https://www.cp2k.org.
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_DEFAULT_COORDS_FILE_NAME
= 'aiida.coords.xyz'¶
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_DEFAULT_INPUT_FILE
= 'aiida.inp'¶
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_DEFAULT_OUTPUT_FILE
= 'aiida.out'¶
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_DEFAULT_PARENT_CALC_FLDR_NAME
= 'parent_calc/'¶
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_DEFAULT_PARSER
= 'cp2k_base_parser'¶
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_DEFAULT_PROJECT_NAME
= 'aiida'¶
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_DEFAULT_RESTART_FILE_NAME
= 'aiida-1.restart'¶
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_DEFAULT_TRAJECT_FILE_NAME
= 'aiida-pos-1.dcd'¶
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__abstractmethods__
= frozenset({})¶
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__module__
= 'aiida_cp2k.calculations'¶
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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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static
_write_structure
(structure, folder, name)[source]¶ Function that writes a structure and takes care of element tags.
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aiida_cp2k.calculations.
_atoms_to_xyz
(atoms)[source]¶ Converts ASE atoms to string, taking care of element tags.
- Parameters
atoms – ASE Atoms instance
- Returns
str (in xyz format)
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aiida_cp2k.calculations.
kind_names
(atoms)[source]¶ Get atom kind names from ASE atoms based on tags.
Simply append the tag to element symbol. E.g., ‘H’ with tag 1 becomes ‘H1’. Note: This mirrors the behavior of StructureData.get_kind_names()
- Parameters
atoms – ASE atoms instance
- Returns
list of kind names