Closed DanNixon closed 3 years ago
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Add a mode that outputs a table workspace containing the bonded atoms and the mode of vibration of the bond (stretching or bending).
This will need to read in both the
.castep
file for the bond pairs and the.phonon
file for the momentum of the vibration of each atom.This will provide something similar to the output Crystal provides using the same logic used to classify vibrations: