torch_sim.io

Input/output utilities for atomistic systems.

This module provides functions for converting between different structural representations. It includes utilities for converting ASE Atoms objects, Pymatgen Structures, and PhonopyAtoms objects to SimState objects and vice versa.

The module handles:

• Converting between ASE Atoms and SimState

• Converting between Pymatgen Structure and SimState

• Converting between PhonopyAtoms and SimState

• Batched conversions for multiple structures

Functions

atoms_to_state	Convert an ASE Atoms object or list of Atoms objects to a SimState.
phonopy_to_state	Create state tensors from a PhonopyAtoms object or list of PhonopyAtoms objects.
state_to_atoms	Convert a SimState to a list of ASE Atoms objects.
state_to_phonopy	Convert a SimState to a list of PhonopyAtoms objects.
state_to_structures	Convert a SimState to a list of Pymatgen Structure objects.
structures_to_state	Create a SimState from pymatgen Structure(s).

Classes

TYPE_CHECKING

bool(x) -> bool