check#

FindMinPotentialConfigs.check(
configurations: Iterable[Configuration] | ConfigurationSet,
)[source]#

Check for minimum potential configurations

Notes

  • If there is no result (empty input configurations, or no input configurations that fit the requested supercell), an exception is raised.

  • If there is >1 approximately equivalent minimum potential configuration, the first one encountered is returned.

Parameters:

configurations (Union[Iterable[Configuration], ConfigurationSet]) – The candidate configurations. Must be a ConfigurationSet or an iterable of Configuration.

Returns:

configurations: list[libcasm.configuration.Configuration]

The minimum potential configurations.

ids: list[Union[int, str]]

If configurations is a ConfigurationSet, then ids is a list of configuration_name. If configurations is an iterable of Configuration, then it is a list of indices into the sequence.

values: list[float]

The potential per unit cell for the minimum potential configurations.

Return type:

(configurations, ids, values)