FrequencyOptMaker

class atomate2.qchem.flows.core.FrequencyOptMaker(name='opt frequency', opt_maker=<factory>, freq_maker=<factory>)[source]

Bases: Maker

Maker to perform a frequency calculation after an optimization.

Parameters:

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

  • opt_maker (.BaseQCMaker) – Maker to use to generate the opt maker

  • freq_maker (.BaseQCMaker) – Maker to use to generate the freq maker

make(molecule, prev_dir=None)[source]

Create a flow with optimization followed by frequency calculation.

Parameters:

  • molecule (.Molecule) – A pymatgen Molecule object.

  • prev_dir (str or Path or None) – A previous QChem calculation directory to copy output files from.

Returns:

A flow containing with optimization and frequency calculation.

Return type:

Flow