cp2kdata.dpdata_plugin module#

class cp2kdata.dpdata_plugin.CP2KEnergyForceFormat[source]#

Bases: Format

from_labeled_system(file_name, **kwargs)[source]#

Implement LabeledSystem.from that converts from this format to LabeledSystem.

Parameters:

  • file_name (str) – file name, i.e. the first argument

  • **kwargs (dict) – keyword arguments that will be passed from the method

Returns:

data – system data, whose keys are defined in LabeledSystem.DTYPES

Return type:

dict

class cp2kdata.dpdata_plugin.CP2KMDFormat[source]#

Bases: Format

from_labeled_system(file_name, restart: Optional[bool] = None, **kwargs)[source]#

Implement LabeledSystem.from that converts from this format to LabeledSystem.

Parameters:

  • file_name (str) – file name, i.e. the first argument

  • **kwargs (dict) – keyword arguments that will be passed from the method

Returns:

data – system data, whose keys are defined in LabeledSystem.DTYPES

Return type:

dict

cp2kdata.dpdata_plugin.get_chemical_symbols_from_cp2kdata(cp2koutput, true_symbols)[source]#
cp2kdata.dpdata_plugin.get_uniq_atom_names_and_types(chemical_symbols)[source]#