_Base

class mlptrain.sampling._base.ASEConstraint

Bases: ABC

Abstract base class for an ASE constraint

abstract adjust_forces(atoms, forces)

Adjust the forces of a set of atoms using a the gradient of the bias function

abstract adjust_positions(atoms, newpositions)

Method required for ASE but not used in ml-train

abstract adjust_potential_energy(atoms)

Adjust the energy of a set of atoms using the bias function

class mlptrain.sampling._base.Function

Bases: ABC

Function defining both a image and a gradient

abstract __call__(*args, **kwargs)

Value of the function

abstract grad(*args, **kwargs)

Gradient of the function