ML_Trajectories module

MLTrajTask

class esteem.tasks.ml_trajectories.MLTrajTask(**kwargs)

run()

Main routine for the ML_Trajectories task

Standalone module routines

Defines a task to use a Machine Learning calculator to generate Molecular Dynamics trajectories

esteem.tasks.ml_trajectories.load_trajectory_dipole(seed_state_str, traj_suffix, ntraj, nsnaps, mdsteps)

Loads a set of saved trajectory files and extracts the dipole moment as a function of time

esteem.tasks.ml_trajectories.calculate_ir_spectrum(mu_t, dt, freq_scale_fac, sigma)

Processes the dipole moment as a function of time for a collection of trajectories to calculate IR absorption spectrum

Command-line usage