PDOS schema and parsing
We need some schema able to store the projected DOS (PDOS) in NOMAD. This is mainly interesting when doing post-DFT calculations (such as Wannier or Slater-Koster models, or even for DMFT and beyond). I will start working on it (as it pretty much touches Task C3), but can you help me reviewing it, @ndaelman ?
Changes separated in two branches:
1605-pdos-schema-and-parsing:
-
Fix bugs with run.system and run.calculation in CP2K parser. -
SinglePoint parsing fix (https://github.com/nomad-coe/electronic-parsers/pull/141). -
GeomOpt parsing fix (done by @ladinesa).
-
-
For different spin channels, n_energies
andenergy_fermi
can be different; then:-
Define spin_channel
inCalculation.Dos
. -
Populate run.calculation.dos_electronic.species_projected
,atom_projected
, andorbital_projected
for CP2K. -
Generate DOS (in DosNormalizer
) from lower to upper levels, i.e., from orbital -> atom -> species -> total. -
Debug parsers for this refactoring. -
Define DOSNew
andDOSElectronicNew
to allow for future deprecating of all sections. -
Debug normalizers for this refactoring.
-
-
Add / modify pytesting.
1605-electronic-prop-and-dos-card-layout:
-
Add plotting for projected DOS: possibly, clickable options inside the kebab menu? -
Add react spec testing.