acsd_analyzer
Class for performing a full ACSD analysis.
- class ACSDAnalyzer(params: Parameters, data=None, use_pkl_checkpoints=False)[source]
Bases:
HyperOptAnalyzer based on the ACSD analysis.
Mathematical details see here: doi.org/10.1088/2632-2153/ac9956
- Parameters:
params (mala.common.parametes.Parameters) – Parameters used to create this hyperparameter optimizer.
descriptor_calculator (mala.descriptors.descriptor.Descriptor) – The descriptor calculator used for parsing/converting fingerprint data. If None, the descriptor calculator will be created by this object using the parameters provided. Default: None
target_calculator (mala.targets.target.Target) – Target calculator used for parsing/converting target data. If None, the target calculator will be created by this object using the parameters provided. Default: None
- add_hyperparameter(name, choices)[source]
Add a hyperparameter to the current investigation.
- Parameters:
name (string) – Name of the hyperparameter. Please note that these names always have to be the same as the parameter names in ParametersDescriptors.
choices – List of possible choices.
- add_snapshot(descriptor_input_type=None, descriptor_input_path=None, target_input_type=None, target_input_path=None, descriptor_units=None, target_units=None)[source]
Add a snapshot to be processed.
- Parameters:
descriptor_input_type (string) – Type of descriptor data to be processed. See mala.datahandling.data_converter.descriptor_input_types for options.
descriptor_input_path (string) – Path of descriptor data to be processed.
target_input_type (string) – Type of target data to be processed. See mala.datahandling.data_converter.target_input_types for options.
target_input_path (string) – Path of target data to be processed.
descriptor_units (string) – Units for descriptor data processing.
target_units (string) – Units for target data processing.