data.oc.experimental.utils#
Functions#
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Checks whether the initial structure as gathered from the POSCAR input file |
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Observed that some of the trajectories had a strange identically cyclical |
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Plots the energy profile of a given trajectory |
Module Contents#
- data.oc.experimental.utils.v0_check(full_traj, initial)#
Checks whether the initial structure as gathered from the POSCAR input file is in agreement with the initial image of the full trajectory. If not, the trajectory comes fro the V0 dataset which failed to save intermediate checkpoints.
Args full_traj (list of Atoms objects): Calculated full trajectory. initial (Atoms object): Starting image provided by POSCAR..
- data.oc.experimental.utils.restart_bug_check(full_traj)#
Observed that some of the trajectories had a strange identically cyclical behavior - suggesting that a checkpoint was restarted from an earlier checkpoint rather than the latest. Checks whether the trajectory provided falls within that bug.
Args full_traj (list of Atoms objects): Calculated full trajectory.
- data.oc.experimental.utils.plot_traj(traj, fname)#
Plots the energy profile of a given trajectory
Args traj (list of Atoms objects): Full trajectory to be plotted fname (str): Filename to be used as title and save figure as.