ichor.core.processing.callables package

Submodules

ichor.core.processing.callables.gaussian_processing_callables module

fflux_gaussian_output_processing_function(c_matrix: ndarray) → dict

Processing function for Gaussian output file. Calculates local forces given a c matrix.

Parameters:: c_matrix – rotation matrix to rotate forces with

ichor.core.processing.callables.int_processing_callables module

fflux_int_processing_function(c_matrix: ndarray)

fflux_ints_directory_processing_function(c_matrix_dict: Dict[str, ndarray])

Processes all data relating to an IntDirectory and returns a dictionary of key: atom_name, value: processed data for that atom from multiple int files.

At the moment, only A’ data (encomp=3) can be processed.

Parameters:: processing_func – callable to be passed to Int file instance which does the processing

ichor.core.processing.callables.no_processing_callables module

no_processing_function(obj: HasData) → dict

Processing function which just returns the raw data associated with the object. Useful if calling processed_data from a higher level object, but some data of objects do not require any processing.

Parameters:: obj – HasData object instance
Returns:: Returns the raw data associated with the object
Return type:: _type_

Module contents