torch_sim.runners

High level runners for atomistic simulations.

This module provides functions for running molecular dynamics simulations and geometry optimizations using various models and integrators. It includes utilities for converting between different atomistic representations and handling simulation state.

Functions

generate_energy_convergence_fn	Generate an energy-based convergence function for the convergence_fn argument of the optimize function.
generate_force_convergence_fn	Generate a force-based convergence function for the convergence_fn argument of the optimize function.
integrate	Simulate a system using a model and integrator.
optimize	Optimize a system using a model and optimizer.
static	Run single point calculations on a batch of systems.