Fixed error in plot for inputs with different numbers of atoms

stfc / janus

collection of scripts to train and generate data for machine learnt interatomic potentials

BSD 3-Clause "New" or "Revised" License

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Fixed error in plot for inputs with different numbers of atoms #45

Closed dave452 closed 1 year ago

dave452 commented 1 year ago

Changed the way the data structure containing all the forces is flattened in the plot_data_histogram function to accomodate dataset containing configurations with different numbers of atoms