IsoAtomMaker

class autoplex.data.phonons.flows.IsoAtomMaker(name='IsolatedAtomEnergyMaker')

Bases: Maker

Maker to generate DFT data for ML potential fitting from isolated atoms.

Parameters:

name (str) – Name of the flows produced by this maker.

make(all_species, isolated_atom_maker=None)

Make a flow to calculate the isolated atom’s energy.

Parameters:

• all_species (List of Species) – list of pymatgen specie object.

• isolated_atom_maker (IsoAtomMaker) – VASP input set for the isolated atom calculation.