Neighbor lists¶
Utilities to attach neighbor lists to a metatensor.torch.atomistic.System object.
- metatrain.utils.neighbor_lists.get_requested_neighbor_lists(module: Module) List[NeighborListOptions][source]¶
Get the neighbor lists requested by a module and its children.
- Parameters:
module (Module) – The module for which to get the requested neighbor lists.
- Returns:
A list of NeighborListOptions objects requested by the module.
- Return type:
- metatrain.utils.neighbor_lists.get_system_with_neighbor_lists(system: System, neighbor_lists: List[NeighborListOptions]) System[source]¶
Attaches neighbor lists to a System object.
- Parameters:
system (System) – The system for which to calculate neighbor lists.
neighbor_lists (List[NeighborListOptions]) – A list of NeighborListOptions objects, each of which specifies the parameters for a neighbor list.
- Returns:
The System object with the neighbor lists added.
- Return type: