parallel_calc_descriptor_vec#
- autoplex.data.common.utils.parallel_calc_descriptor_vec(atom, selected_descriptor)[source]#
Calculate the SOAP descriptor vector for a given atom and hypers in parallel.
- Parameters:
atom (ase.Atoms) – The atom for which to calculate the descriptor vector.
selected_descriptor (str) – The quip descriptor string to use for the calculation.
- Returns:
The input atoms, with the descriptor vector added to its info dictionary.
- Return type:
ase.Atom
Notes
The descriptor vector is added to the atom’s info dictionary with the key ‘descriptor_vec’.