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Add scaling for vibrational frequencies #28

Merged
merged 3 commits into from
Dec 5, 2023
Merged

Add scaling for vibrational frequencies #28

merged 3 commits into from
Dec 5, 2023

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WardLT
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@WardLT WardLT commented Dec 5, 2023

Vibrational frequencies are occasionally off by a constant factor between methods. Fixes #23

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WardLT commented Dec 5, 2023

@snelliott , I made some changes to your Jupyter notebooks while at it:

  • Removed your notebook which iterated over methods/deltas to use a shell script based on papermill
  • Changed the plotting notebook to use the Hessian comparison code I recently added to jitterbug, and had it auto-detect the methods form whatever is in the "data" directory

@WardLT WardLT merged commit 919112a into main Dec 5, 2023
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@WardLT WardLT deleted the scale-vibrations branch December 25, 2023 17:24
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Compare accuracy between methods after scaling
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