IsoAtomMaker

IsoAtomMaker#

class autoplex.data.phonons.flows.IsoAtomMaker(name='IsolatedAtomEnergyMaker')[source]#

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)[source]#

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

Parameters:

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

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