wulfric.crystal.get_atom_species#

wulfric.crystal.get_atom_species(name: str, raise_on_fail=False) → str[source]#

Attempts to identify atom's species based on its name (i.e. Cr1 -> Cr, ...).

If no species is identified, then return "X".

Parameters:

namestr: Name of the atom.
raise_on_failbool, default False: Whether to raise an exception if automatic species deduction fails.

Returns:

speciesstr: Species of the atom.

Raises:

FailedToDeduceAtomSpecies: If raise_on_fail = True and automatic species deduction fails.

Warning

If raise_on_fail = True and automatic species deduction fails, then RuntimeWarning is issued, and atom species is set to "X".

See also

get_atoms_species

Notes

If name contains several possible atom species of length 2 as substrings, then the species is equal to the first one found.

Examples

>>> from wulfric.crystal import get_atom_species
>>> get_atom_species("@%^#$")
'X'
>>> get_atom_species("Cr")
'Cr'
>>> get_atom_species("Cr1")
'Cr'
>>> get_atom_species("_3341Cr")
'Cr'
>>> get_atom_species("cr")
'Cr'
>>> get_atom_species("S")
'S'
>>> get_atom_species("Se")
'Se'
>>> get_atom_species("Sp")
'S'
>>> get_atom_species("123a")
'X'
>>> get_atom_species("CrSBr")
'Cr'