API Reference

This is the API reference for NVIDIA ALCHEMI Toolkit-Ops. Please refer to the full user guide and examples for further details on how to use this package as API documentation alone may not provide sufficient information.

PyTorch Reference

• nvalchemiops.torch.neighbors: Neighbor Lists
  • Pair Functions
  • High-Level Interface
  • Unbatched Algorithms
  • Batched Algorithms
  • Rebuild Detection
  • Utility Functions
• nvalchemiops.torch.segment_ops: Segment Operations
  • Tensor layout conventions
  • Public Operations
• nvalchemiops.torch.interactions.dispersion: Dispersion Corrections
  • High-Level Interface
  • Data Structures
  • Internal Custom Operators
• nvalchemiops.torch.interactions.electrostatics: Electrostatics
  • High-Level Interface
  • Slab Correction
  • Coulomb Interactions
  • DSF Coulomb
  • Ewald Components
  • PME Components
  • K-Vector Generation
  • Parameter Estimation
  • Multipole Electrostatics
• nvalchemiops.torch: Dynamics Optimizers
  • PyTorch Adapters for nvalchemiops
  • FIRE2 Optimizer
• nvalchemiops.torch.autograd: Autograd Utilities
  • Autograd Utilities for Warp-PyTorch Integration
  • Custom Op Registration
  • Warp-PyTorch Interop
  • Autograd Context Manager

JAX Reference

• nvalchemiops.jax.neighbors: Neighbor Lists
  • High-Level Interface
  • Unbatched Algorithms
  • Batched Algorithms
  • Rebuild Detection
  • Exceptions
  • Utility Functions
• nvalchemiops.jax.segment_ops: Segment Operations
  • Public Operations
• nvalchemiops.jax.interactions.dispersion: Dispersion Corrections
  • High-Level Interface
  • Data Structures
  • Internal Implementation
• nvalchemiops.jax.interactions.electrostatics: Electrostatics
  • High-Level Interface
  • Coulomb Interactions
  • Ewald Components
  • PME Components
  • Slab Correction
  • K-Vector Generation
  • Parameter Estimation

Warp Reference

• nvalchemiops.neighbors: Neighbor Lists
  • Warp-Level Interface
  • High-Level Compatibility
  • Method Selection
  • Pair Function API
• nvalchemiops.segment_ops: Segment Operations
  • Reductions
  • Broadcasts and Element-wise Algebra
  • Fused Updates
• nvalchemiops.interactions.dispersion: Dispersion Corrections
  • Warp-Level Interface
• nvalchemiops.interactions.electrostatics: Electrostatic Interactions (Warp)
  • Electrostatics Interactions Module
  • Core Warp Kernels
• nvalchemiops.dynamics: Molecular Dynamics
  • Dynamics Module
  • Warp-Level Interface
  • Integrators
  • Optimizers
  • Thermostat Utilities
  • Cell Utilities
  • Cell Filter Utilities (Variable-Cell Optimization)
  • Constraint Utilities (SHAKE/RATTLE)
• nvalchemiops.math and nvalchemiops.torch.types: Utilities
  • Mathematical Utilities
  • Type Conversion Utilities