Create a new section for entry results
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
(innomad.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