soprano.collection.generate.linspace

Generator producing structures interpolated between two extremes

Functions

linspaceGen(struct_0, struct_1[, steps, ...])

Generator function to create multiple structures with positions interpolated linearly between two extremes.

soprano.collection.generate.linspace.linspaceGen(struct_0, struct_1, steps=10, periodic=False)

Generator function to create multiple structures with positions interpolated linearly between two extremes.

Args:

struct_0 (ase.Atoms): the starting structure

struct_1 (ase.Atoms): the final structure. The atoms should be in the

same order as the ones in struct_0

steps (Optional[int]): number of interpolated steps to produce

(extremes included). Default is 10

periodic (Optional[bool]): if True the interpolation will take into

account periodic boundaries and interpolate

between positions in struct_0 and the

closest periodic copy of positions in

struct_1. By default set to False

Returns:

linspaceGenerator (generator): an iterator object that yields

structures created by linear

interpolation.