Metainfo root sections
This is a sub issue of the main issue #419 (closed) to discuss the root section structure.
We should decide on the structure of the metainfo root section to ensure consistency in defining sub sections. At the moment, we have under section_run which I suppose should correspond to computational entries. For flexility and future inclusion of other codes other than DFT, I suggest the following structure:
Computational (previously Run)
Allowing sub section for various computational methods should avoid inconsistency in the definition of quantities for example the energies which are of course different for each method. What do you think @himanel1 and @mscheidg