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Fix: Update FLEUR energy extraction #340

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Fix: Update FLEUR energy extraction #340

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t-reents
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The name of the energy output was changed in aiida-fleur (JuDFTteam/aiida-fleur@32c3cef). Adapting the get_total_energy for FLEUR to fix this issue.

@t-reents t-reents requested a review from mbercx November 15, 2024 05:47
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bosonie commented Nov 19, 2024

Hello and thanks!
Do we need to bump the version of aiida fleur or was this change already in aiida-fleur==2.0.0 (aka we have a bug and never realized it)?

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Hi @bosonie

good point! It hasn't been released, yet. It just came up during our new collaboration. I'll keep this open as long as the changes are only available on the aiida-fleur develop branch.

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