orgdisord.merge

This module implements several structure merging strategies to reduce a list of ASE atoms objects to the symmetry inequivalent ones.

Functions

compare_ref_unmatched(ref, unmatched, symops)	compare lists of fractional coordinates with reference return the indices of the unmatched atoms
coords_match(a1, a2[, symprec, return_indices])	Returns True if a1 and a2 are equal apart from a reordering of the rows.
coords_match_symmops(ref, to_match, symops)	Check if two sets of coordinates match under any of the symmetry operations of the crystal and under permutations of the order of the atoms.
ewald_energy(ewald)	acc_factor (float): No. of significant figures each sum is
merge_ewald(supercell_images, oxidation_states)	This merging algorithm calculates the ewald sum of each structure and then uses the ewald sum to try to find equivalences.
merge_rematch(supercell_images[, eps, ...])	This merging algorithm creates a fingerprint for each structure bases on the SOAP representation and then used the ReMatch kernel to try to find equivalences.
merge_structures(images[, algo, symops, ...])	Merge a list of ASE atoms objects to the symmetry inequivalent ones.
merge_symm(supercell_images, symops[, ...])
rematcher(re, features1, features2, eps)	Compare two sets of SOAP features and return True if the features match.