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Change the modification of the EF in the kkrcalculation #87

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JPchico opened this issue Oct 12, 2021 · 0 comments
Open

Change the modification of the EF in the kkrcalculation #87

JPchico opened this issue Oct 12, 2021 · 0 comments
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Refactor KKR inpu...

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@JPchico
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JPchico commented Oct 12, 2021

Right now it is possible to change the Ef of a potential via the function _set_ef_value_potential, this however does not work with the new type of potential data. This would need to be changed to a calcfunction and a new node would need to be created for this.
@JPchico JPchico changed the title Change the modification of the EF int eh kkrcalculation Change the modification of the EF in the kkrcalculation Oct 12, 2021
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AiiDA-KKR improvements
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Refactor KKR input/output node structure
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@PhilippRue @JPchico