ensemble.sampling.run_to_next_printout_neighbors

ensemble.sampling.run_to_next_printout_neighbors#

run_to_next_printout_neighbors(apply_fn, timings, state_kwargs)[source]#

Initializes a function to run a simulation to the next printout state.

Run simulation forward to each printout point and return state. Updates the neighbor list after

Parameters:

  • apply_fn – Apply function from initialization of simulator

  • neighbor_fn – Neighbor function

  • timings (TimingClass) – Instance of TimingClass containing information about which states to retain and simulation time

  • state_kwargs (Dict[str, Callable]) – Kwargs to supply 'kT' and/or 'pressure' via time-dependent functions to allow for non-equilibrium MD

Returns:

A function that takes the current simulation state, runs the simulation forward to the next printout state and returns it.

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