AdsorptionDocument

class atomate2.vasp.schemas.adsorption.AdsorptionDocument(*, structures, configuration_numbers, adsorption_energies, job_dirs)

Bases: BaseModel

Document containing adsorption structures information and related properties.

Parameters:

• structures (list[Structure])

• configuration_numbers (list[int])

• adsorption_energies (list[float])

• job_dirs (list[str])

classmethod from_adsorption(structures, configuration_numbers, adsorption_energies, job_dirs)

Create an AdsorptionDocument from lists of structures and energies.

Parameters:

• structures (list[Structure]) – The list of adsorption structures.

• configuration_numbers (list[int]) – List of configuration numbers.

• adsorption_energies (list[float]) – A list of adsorption energies.

• job_dirs (list[str]) – List of job directories.

Returns:

An instance of AdsorptionDocument containing the provided data.

Return type:

AdsorptionDocument

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].