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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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corehole wc output node #29

Open broeder-j opened 7 years ago

broeder-j commented 7 years ago

Currently a borehole wc output node alone does not tell you much. Post ideas what should be added to the node here.

broeder-j commented 7 years ago

In any case there needs to be a description of the core setups and the coreholes calculated, i.e what those binding energies belong to.

broeder-j commented 7 years ago

If calculations fail the result arrays of the nodes currently just do not contain that element, which makes it hard to auto evaluate things even if you know what should have been calculated. The description will help, but maybe it is better to write nan instead in the result arrays