ASE Parameters

This interface is used together with the general ASE Calculator interface that is part of the MLPotential engine of AMS.

You need to populate the parameter interface yourself. You choose the names yourself, your custom ASE calculator should be able to interpret them.

The write() methods simply writes out the parameters in .yaml format. The ASE Calculator needs to be able to parse the ParAMS format.

See scripting/scm/params/examples/CustomASECalculator for an example.

class ASEParameters(parameters=None, settings=None)

Interface to the parameterization of a custom ASE calculator inside the ASE engine.

__init__(parameters=None, settings=None)

Create a new instance based on the parameterization in folder.

parameters: list of Parameter

The parameters. They can have any names.

settingsoptional, Settings

A settings instance with other settings to be used for the engine. Should start at normal root level of Settings instances used with the AMS driver, i.e. ASE engine input should be in settings.input.ASE.

_create_initial_parameters(elements, atm_parameters, bnd_parameters)

A simple example for creating some initial parameters. But the parameter names can be chosen completely freely

Example: elements=['H', 'O'], atm_parameters=['self_energy'], bnd_parameters=['k', 'r0'] will create the parameters

  • ATM:H:self_energy (range -100, 100)

  • ATM:O:self_energy (range -100, 100)

  • BND:H.H:k (range 0, 10)

  • BND:H.H:r0 (range 0, 10)

  • BND:H.O:k (range 0, 10)

  • BND:H.O:r0 (range 0, 10)

  • BND:O.O:k (range 0, 10)

  • BND:O.O:r0 (range 0, 10)

BND:O.H is not created, instead only BND.H.O (alphabetically sorted, arbitrary convention in this method, but feel free to choose any other parameter names)

write(path, parameters=None)

Writes the current parameterization to disk.

get_engine(parameters=None, path=None, write=True)

Engine for an ASE engine with matching the passed parameters. Note: the get_calculator of the corresponding python file must accept an argument params_path giving a path to the parameters.yaml file.