FleurinpData cleanup - Githubissues

JuDFTteam / aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

https://aiida-fleur.readthedocs.io

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Closed janssenhenning closed 2 years ago

janssenhenning commented 2 years ago

Some arguments for calcfunctions were missing
EOS workflow should use write_ids=False since this is what currently ensures that the inpgen sets the atom parameters including the Muffin tin radius

Note: The failing tests are unrelated. They are due to unreleased fixes in the bokeh testing fixtures in masci-tools