atomistics.workflows.evcurve.fit.fit_equation_of_state

atomistics.workflows.evcurve.fit.fit_equation_of_state(volume_lst: ndarray, energy_lst: ndarray, fittype: str) → dict

Fit the equation of state to the given volume and energy data.

Parameters:

• volume_lst (np.ndarray) – Array of volumes

• energy_lst (np.ndarray) – Array of energies

• fittype (str) – Type of fit to perform

Returns:

Dictionary containing the fit results

Return type:

dict