assyst.calculators¶

Convenience shorts to create ASE calculators to be used inside ASSYST.

Exists mostly to avoid passing around potentially large and unpickle-able calculator objects.

class assyst.calculators.AseCalculatorConfig[source]¶

Bases: ABC

Base class to keep calculator configurations.

abstractmethod get_calculator() → Calculator[source]¶

Return the actual calculator object.

class assyst.calculators.Grace(model: str = 'GRACE-FS-OAM')[source]¶

Universal Graph Atomic Cluster Expansion models.

Attention

This class needs additional dependencies! Install tensorpotential from PyPI.

get_calculator() → Calculator[source]¶

Return the actual calculator object.

class assyst.calculators.Morse(epsilon: float = 1.0, r0: float = 1.0, rho0: float = 1.0)[source]¶

Morse potential for testing. Parameters as in ASE.

get_calculator() → Calculator[source]¶

Return the actual calculator object.