Fix: Update FLEUR energy extraction

aiidateam / aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

https://aiida-common-workflows.readthedocs.io

MIT License

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Fix: Update FLEUR energy extraction #340

Open t-reents opened 1 week ago

t-reents commented 1 week ago

The name of the energy output was changed in aiida-fleur (https://github.com/JuDFTteam/aiida-fleur/commit/32c3cef2d7c43f0b10c38fbce7484bfeb170ef44). Adapting the get_total_energy for FLEUR to fix this issue.

bosonie commented 1 week ago

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)?

t-reents commented 9 hours ago

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.