DoubleRelaxMaker

class atomate2.aims.flows.core.DoubleRelaxMaker(name='Double relaxation', relax_maker1=<factory>, relax_maker2=<factory>)

Bases: Maker

Double relaxation maker for FHI-aims.

A maker to perform a double relaxation in FHI-aims (first with light, and then with tight species_defaults).

Parameters:

• name (str) – A name for the flow

• relax_maker1 (.BaseAimsMaker) – A maker that generates the first relaxation

• relax_maker2 (.BaseAimsMaker) – A maker that generates the second relaxation

make(structure, prev_dir=None)

Create a flow with two chained relaxations.

Parameters:

• structure (Structure or Molecule) – The structure to relax.

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

Return type:

Flow

classmethod from_parameters(parameters, species_defaults=('light', 'tight'))

Create the maker from an ASE parameter set.

Creates a DoubleRelaxFlow for the same parameters with two different species defaults.

Parameters:

• parameters (dict) – a dictionary with calculation parameters

• species_defaults (list | tuple) – paths for species defaults to use relative to the given species_dir in parameters

Return type:

Self