pyiron_atomistics.atomistics.structure.atoms

Functions

ase_to_pyiron(ase_obj)	Convert an ase.atoms.Atoms structure object to its equivalent pyiron structure
default(data, dflt)	Helper function for setting default values.
dict_group_to_hdf(data_dict, hdf, group)
ovito_to_pyiron(ovito_obj)	param ovito_obj:
pyiron_to_ase(pyiron_obj)
pyiron_to_ovito(atoms)	param atoms:
pyiron_to_pymatgen(pyiron_obj)	Convert pyiron atoms object to pymatgen Structure object
pymatgen_to_pyiron(structure)	Convert pymatgen Structure object to pyiron atoms object (pymatgen->ASE->pyiron)
string2symbols(s)	Convert string to list of chemical symbols.
string2vector(v)	param v:
structure_dict_to_hdf(data_dict, hdf[, ...])
symbols2numbers(symbols)	param symbols:

Classes

Atoms([symbols, positions, numbers, tags, ...])	The Atoms class represents all the information required to describe a structure at the atomic scale.
CrystalStructure(*args, **kwargs)
Symbols(numbers)	Derived from the ase symbols class which has the following docs: