atomistics.workflows.evcurve.helper.analyse_results_for_energy_volume_curve

atomistics.workflows.evcurve.helper.analyse_results_for_energy_volume_curve#

atomistics.workflows.evcurve.helper.analyse_results_for_energy_volume_curve(output_dict: dict, task_dict: dict, fit_type: str = 'polynomial', fit_order: int = 3, output_keys: tuple = ('b_prime_eq', 'bulkmodul_eq', 'volume_eq', 'energy_eq', 'fit_dict', 'energy', 'volume')) → dict[source]#

Analyze structures using the output and structure dictionaries.

Parameters:

  • output_dict (dict) – The output dictionary containing energy values.

  • task_dict (dict) – The structure dictionary containing structure keys.

  • fit_type (str, optional) – The type of fit to perform. Can be ‘polynomial’ or ‘birch_murnaghan’. Defaults to ‘polynomial’.

  • fit_order (int, optional) – The order of the polynomial fit. Only applicable if fit_type is ‘polynomial’. Defaults to 3.

  • output_keys (tuple, optional) – The keys to include in the output dictionary. Defaults to OutputEnergyVolumeCurve.keys().

Returns:

The analyzed structures.

Return type:

dict