nvalchemi-dynamics-implementation

What problem does it solve?

Subclass BaseDynamics and override pre_update() and post_update() to define a custom dynamics integrator that works with the existing forward model, hooks, and convergence logic.

Core Features & Use Cases

• Define deterministic per-step logic by implementing pre_update() and post_update() to update positions and velocities.
• Declare needs_keys and provides_keys to coordinate model I/O with the dynamics.
• Leverage inherited compute(), step(), and run() to integrate with the rest of the toolkit and build end-to-end simulation pipelines.

Quick Start

Subclass BaseDynamics, implement pre_update() and post_update(), instantiate with a model, and call run() on a prepared Batch.