DoubleOptMaker

class atomate2.qchem.flows.core.DoubleOptMaker(name='double opt', opt_maker1=<factory>, opt_maker2=<factory>)[source]

Bases: Maker

Maker to perform a double Qchem relaxation.

Parameters:

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

  • relax_maker1 (.BaseVaspMaker) – Maker to use to generate the first relaxation.

  • relax_maker2 (.BaseVaspMaker) – Maker to use to generate the second relaxation.

  • opt_maker1 (BaseQCMaker | None)

  • opt_maker2 (BaseQCMaker)

make(molecule, prev_dir=None)[source]

Create a flow with two chained molecular optimizations.

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 two geometric optimizations.

Return type:

Flow

classmethod from_opt_maker(opt_maker)[source]

Instantiate the DoubleRelaxMaker with two relax makers of the same type.

Parameters:

opt_maker (.BaseQCMaker) – Maker to use to generate the first and second geometric optimizations.

Return type:

DoubleOptMaker