minushalf.corrections package

Submodules

minushalf.corrections.correction module

Implements the algorithm that automates the process of vasp correction and optimizes the necessary parameters.

class minushalf.corrections.correction.DFTCorrection(root_folder: str, potential_filename: str, potential_folder: str, exchange_correlation_type: str, max_iterations: int, software_factory: SoftwaresAbstractFactory, runner: Runner, calculation_code: str, amplitude: float, cut_initial_guess: dict, tolerance: float, input_files: list, inplace: bool, corrected_potfiles_folder: str, correction_type: str, band_projection: DataFrame, atoms: list, is_conduction: bool, correction_indexes: dict, divide_character: list)

Bases: Correction

An algorithm that realizes corrections for VASP software

execute() → tuple

Execute vasp correction algorithm

property potential_folder: str

Returns: Name of the folder that helds all the potential files initially not corrected.

Module contents

Init for corrections factory