AimsEosMaker

class atomate2.aims.flows.eos.AimsEosMaker(name='aims eos', initial_relax_maker=<factory>, eos_relax_maker=<factory>, static_maker=None, linear_strain=(-0.05, 0.05), number_of_frames=6, postprocessor=<factory>, _store_transformation_information=False)[source]

Bases: CommonEosMaker

Generate equation of state data (based on common EOS maker).

First relaxes a structure using initial_relax_maker, then perform a series of deformations on the relaxed structure, and evaluate single-point energies with static_maker.

Parameters:

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

  • initial_relax_maker (.Maker | None) – Maker to relax the input structure, defaults to double relaxation.

  • eos_relax_maker (.Maker) – Maker to relax deformed structures for the EOS fit.

  • static_maker (.Maker | None) – Maker to generate statics after each relaxation, defaults to None.

  • strain (tuple[float]) – Percentage linear strain to apply as a deformation, default = -5% to 5%.

  • number_of_frames (int) – Number of strain calculations to do for EOS fit, default = 6.

  • postprocessor (.atomate2.common.jobs.EOSPostProcessor) – Optional postprocessing step, defaults to atomate2.common.jobs.PostProcessEosEnergy.

  • _store_transformation_information (.bool = False) – Whether to store the information about transformations. Unfortunately needed at present to handle issues with emmet and pydantic validation

  • linear_strain (tuple[float, float])

classmethod from_parameters(parameters, **kwargs)[source]

Creation of AimsEosMaker from parameters.

Parameters:

  • parameters (dict) – Dictionary of common parameters for both makers. The one exception is species_dir which can be either a string or a dict with keys [initial, eos]. If a string is given, it will be interpreted as the species_dir for the eos Maker; the initial double relaxation will be done then with the default light and tight species’ defaults.

  • kwargs – Keyword arguments passed to CommonEosMaker.

Return type:

AimsEosMaker