GitLab

This is one step of refactoring the metainfo: #419 (closed) Requires metainfo references to quantities: #471 (closed)

• create the definitions for a new top-level section results (in nomad.datamodel.metainfo.results)
• create a normalizer that runs at the end and creates this section results
• in the beginning this is supposed to be completely independent of the existing systems, a pure add-on
• we do not use the section_-prefix for section results
• it will not contain an "entry"-metadata
• this is what an example instance should look like:

results
    material
        material_id
        material_type
        formulas
        elements
        simulated_structure
            species
            sites
            lattice
            pbc
        conventional_structure?
            species
            sites
            lattice
            pbc
        symmetry
        -> system
    method
        name: "electronic structure dft simulation"
        simulation
            code_version
            code_name
            dft
                xc_functional_class  # e.g. GGA
                xc_functionals       # e.g. [GGX_X_FFM, GGX_C_FFM] full lib-xc name
                basis_set
            md
        experiment
    properties (search=properties: ['electronic_dos', 'energies'])
        -> eigenvalues
        -> electronic_band_structure
        electronic_dos
            -> fermi
            -> values
            -> energies
            smearing_width (search)
        -> phonon_dos
        energies
        forces  

• We plan to release this (as an add-on) in the next-next major release (e.g. late-spring)
  • 0.9.x – Now
  • 0.10.0 – Jan/Feb
    • parsers, fastapi, optimade based on OPT, oasis uploads, analytics datasets
    • overview page, enc-search
  • 0.11.0 – Mai/Jun
    • this refactor
    • new search interface
    • rewrite encyclopedia