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Bugfix: incorrect name for gradients #32

Merged

seamm merged 3 commits into main from dev

May 23, 2024

Contributor

paulsaxe commented May 23, 2024

There was a typo in the name for the gradients, such that they could not be output to Results.json.
The units for the energy and gradients in Results.json were incorrect.

paulsaxe added 3 commits

May 23, 2024 14:13


          Removed import, etc. to make pass black, since this code is not used …

8d1b3b0

…at all.


          Fixed bug in naming of gradients, and units for E and dE


          Fixed bug in naming of gradients, and units for E and dE

d5fc55b

paulsaxe added the bug label

paulsaxe requested a review from seamm

May 23, 2024 18:17

seamm approved these changes

View reviewed changes

Contributor

seamm left a comment

Second time is a charm ... or was that third time?

seamm merged commit 333376e into main

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