dragonfruit.tools module

Module for pyos tools

dragonfruit.tools.atoms_to_spglib_cell(atoms: ase.atoms.Atoms)

dragonfruit.tools.generate_atoms_meta(atoms: ase.atoms.Atoms)

dragonfruit.tools.generate_symmetry_info(atoms: ase.atoms.Atoms, symprec=0.01)

dragonfruit.tools.populate_atoms_meta(*one_or_more_atoms)

Given one or more atoms objects populate the metadata with information that makes them more useful for searching.

This function can take any number of atoms objects as positional arguments.