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[Feature Request]: Store the number of electronic steps taken per ionic step #1065

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Andrew-S-Rosen opened this issue Jul 31, 2024 · 1 comment
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@Andrew-S-Rosen
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Andrew-S-Rosen commented Jul 31, 2024

Problem

In consultation with @janosh, we felt that it would be useful to store the number of electronic steps taken per ionic step in the VASP taskdoc (e.g. [10,8,3,1,1] for 5 geometry optimization steps with SCF iterations of 10, 8, 3, 1, and 1).

I don't think the number of SCF iterations is even stored in the regular ElectronicStep object, which would be a good preliminary feature to implement.

Proposed Solution

Someone codes it up. 😉

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@Andrew-S-Rosen Andrew-S-Rosen changed the title [Feature Request]: Store the number of electronic steps taken per ioninc step [Feature Request]: Store the number of electronic steps taken per ionic step Jul 31, 2024
@tsmathis
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tsmathis commented Aug 1, 2024

Sounds good, I'll put it on the to-do

@tsmathis tsmathis self-assigned this Aug 1, 2024
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