ensemble.sampling

Utility functions to sample from ensembles.

Initialize Simulation

process_printouts(time_step, total_time, ...)	Initializes a dataclass containing information for the simulator on simulation time and saving states.
initialize_simulator_template(...[, nbrs, ...])	Initializes the simulator template and reference state.

Run Simulation

trajectory_generator_init(...[, ...])

Initializes a function to computes a trajectory.

The following states are necessary in the scope of the module:

TimingClass(t_equilib_start, ...)	A dataclass containing run-times for the simulation.
SimulatorState(sim_state, nbrs)	A tuple of simulator state and neighbor list state.
TrajectoryState(sim_state, trajectory[, ...])	A dataclass storing information of a generated trajectory.

Compute Quantities

quantity_traj(traj_state, quantities[, ...])

Computes quantities of interest for all states in a trajectory.

Utilities

canonicalize_state_kwargs(state_kwargs, ...)	Converts kwargs to the simulator to time-dependent functions.
init_simulation_fn(run_to_printout_fn, timings)	Runs a simulation with frequently saved states.
run_to_next_printout_neighbors(apply_fn, ...)	Initializes a function to run a simulation to the next printout state.