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Add energies and useful general output information to workflow summary #311

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unkcpz opened this issue Nov 7, 2022 · 1 comment
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@unkcpz
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unkcpz commented Nov 7, 2022

The main requirement comes from when SCF-only calculation of #274 getting supported, it will not have any tangible output printed to the QeApp. This will cause confusion to the users.
We need at least to add all kinds of energies as the output parameters of a tab.

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unkcpz commented Nov 10, 2022

Some valueble thoughts from @mbercx (#274 (comment)):

Re the SCF only output: I think one of the possible outputs Nicola had in mind would be the charge density. However, I don't think it's possible to extract the charge density file atm. I'll add that originally we blocked this type of calculation for this very reason: I saw little point in running only an SCF for a layman user. The total energy of a single calculation is also not super meaningful, I'd say? The forces could be useful in some cases, I suppose.

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