29 read vibration data from dftb calcs #33
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… to its only element
…we have an extra key called empiricalscaling which is now also read
Parity with main
…cribed on the SCM website, including compact block notation
…_adf down, after the vibrationalanalysis job is read
…ave to check if they are present first
…obs-has-a-different-folder-structure Intensities are not written by default for some calculations, so we h…
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We are now reading vibrational data from DFTB calculations too. DFTB also supports vibrational analysis task, so this functionality might need to be updated later on