state_to_phonopy

torch_sim.io.state_to_phonopy(state)

Convert a SimState to a list of PhonopyAtoms objects.

Parameters:

state (SimState) – Batched state containing positions, cell, and atomic numbers

Returns:

PhonopyAtoms objects, one per batch

Return type:

list[PhonopyAtoms]

Raises:

ImportError – If Phonopy is not installed

Notes

• Output positions and cell will be in Å

• Output masses will be in amu