orgdisord.merge.merge_ewald#

orgdisord.merge.merge_ewald(supercell_images, oxidation_states, eps=0.01, parallel=True, quiet=False)[source]#

This merging algorithm calculates the ewald sum of each structure and then uses the ewald sum to try to find equivalences.

Parameters

  • supercell_images (list) – A list of Atoms objects.

  • oxidation_states (dictionary) – A dictionary of oxidation states for each element. e.g. oxidation_states = {‘N’: -3.0, ‘H’: 1.0, ‘C’: 1.0, ‘O’: -2.0}

  • eps (float) – The tolerance eV for structure similarity

  • parallel (bool) – If True, use multiprocessing to speed up the calculation.

Returns

A list of tuples containing the merged structure and the multiplicity.

Return type

list