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nomad-coe / nomad-simulations

A NOMAD plugin containing base sections for simulations.
https://nomad-coe.github.io/nomad-simulations/
Apache License 2.0
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Extend DFT information #13

Open ndaelman-hu opened 6 months ago

ndaelman-hu commented 6 months ago

Currently, only a handful of hybrid DFs currently know their default exchange factor mixing. This coverage should be extended, preferably without hard-coding the defaults.

Alternative solutions may include using the libxc Python module, or producing an artifact from our own graph database. In case of the latter, we should also consider whether registering the default is appropriate for the normalizer, or should happen at a higher level.

JosePizarro3 commented 3 weeks ago

One thing I was thinking after #105: now, xc_functionals is a sub-section of DFT, but with the new contributions concept, I think this should be restructured, i.e., delete xc_functionals sub-section while keeping the class but inheriting from BaseModelMethod instead of ArchiveSection.

Does this makes sense for you?

JosePizarro3 commented 3 weeks ago

It is also part of the Assignments of the tutorial: https://fairmat-nfdi.github.io/fairmat-tutorial-14-computational-plugins/nomad_simulations/#modelmethod Assignment 2.3