nvalchemi Dynamics Implementation

Overview

To implement a dynamics class (integrator) in nvalchemi, subclass BaseDynamics and override two methods: pre_update() and post_update(). The base class handles the model forward pass, hook dispatch, convergence checking, and the step/run loop.

from nvalchemi.dynamics.base import BaseDynamics, ConvergenceHook
from nvalchemi.data import Batch

Step execution flow

Each call to step(batch) executes: