torch_sim.neighbors

Neighbor list implementations for torch-sim.

This module provides multiple neighbor list implementations with automatic fallback based on available dependencies. The API supports both single-system and batched (multi-system) calculations.

Available Implementations:

• Primitive: Pure PyTorch implementation (always available)

• Vesin: High-performance neighbor lists (optional, requires vesin package)

• Batched: Optimized for multiple systems (torch_nl_n2, torch_nl_linked_cell)

Default Neighbor Lists:

The module automatically selects the best available implementation: - For single systems: vesin_nl (if available) or standard_nl (fallback) - For batched systems: torch_nl_linked_cell (always available)

Functions

torchsim_nl

Compute neighbor lists with automatic selection of best available implementation.

Classes

ALCHEMIOPS_AVAILABLE	bool(x) -> bool
VESIN_AVAILABLE	bool(x) -> bool
VesinNeighborList
VesinNeighborListTorch

Modules

alchemiops	Alchemiops-based neighbor list implementations.
standard	Pure PyTorch neighbor list implementation.
torch_nl	Batched neighbor list implementations for multiple systems.
vesin	Vesin-based neighbor list implementations.