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materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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[Feature Request]: Store the number of electronic steps taken per ionic step #1065

Open Andrew-S-Rosen opened 1 month ago

Andrew-S-Rosen commented 1 month ago

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. 😉

Alternatives

No response

tsmathis commented 1 month ago

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