torch_sim.state

The core state representation.

The main SimState class represents atomistic systems with support for batched operations and conversion to/from various atomistic formats.

Functions

coerce_prng	Coerce an int seed or existing Generator into a torch.Generator.
concatenate_states	Concatenate a list of SimStates into a single SimState.
get_attrs_for_scope	Get attributes for a given scope.
initialize_state	Initialize state tensors from a atomistic system representation.
require_system_idx	Return non-null system indices or raise with a clear invariant message.

Classes

DeformGradMixin	Mixin for states that support deformation gradients.
SimState	State representation for atomistic systems with batched operations support.
TYPE_CHECKING	bool(x) -> bool