API Reference

AIMMD has a deliberately small public surface: five high-level classes plus a handful of helper subpackages. Each class is assembled internally from several mixin modules (see Developer Guide), but is documented here as the single composed class you actually use, including its inherited members.

Core classes

aimmd.Params	Central configuration object for AIMMD runs.
aimmd.Path	Trajectory-backed path object with segment-aware frame indexing.
aimmd.PathEnsemble	Collection of Path objects with vectorized operations.
aimmd.Worker	Execute AIMMD tasks in an isolated worker process.
aimmd.Launcher	Orchestrate one or more AIMMD runs and spawn/manage worker processes.

Class	Role
aimmd.Params	Central run configuration: states, engine, network, data functions, sampling controls.
aimmd.Path	A single trajectory-backed transition path (segment-aware, lazily cached).
aimmd.PathEnsemble	A collection of paths with projection, reporting, and reweighting.
aimmd.Worker	Atomic execution unit running one shoot / free / train task.
aimmd.Launcher	Orchestrates runs: builds directories, allocates resources, launches workers or emits SLURM scripts.