NOTE: The link to version 1.0.0 is tentative and dependent on the stability at this milestone

An advanced and relatively stable version of the data schema. This should include:

Overarching

• Essentially all aspects covered by https://github.com/nomad-coe/nomad-schema-plugin-run
• Essentially all aspects covered by https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow
• Integration with the refactoring of the System Base Section: https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1985
• Integration of the refactoring of the PhysicalProperty class: TBD
• Link to the FAIRmat taxonomy: https://fairmat-nfdi.github.io/fairmat-taxonomy/
• Connect, test, and control normalization in representative parsers (VASP, FHIaims, ORCA, H5MD...TBD)
• A good presentable version of the docs page
• Finish todos (TODO) and fix warnings (!) comments in the code
• Add extensive unit testing for everything, to achieve a good coverage (min 90%)

Detailed

• More advance functionalities for the hierarchical ModelSystem implementation
• CGBeadCell(Cell) for coarse-grained models, and associated generalization of ModelSystem normalization
• Refining of DFT, GW, BSE, DMFT inheriting from ModelMethod.
• Additional children of ModelMethod: ForceField, AtomCenteredBasisSet, LocalCorrelation, PerturbationMethod, HartreeFock,
• Extension of NumericalSettings: GTOIntegralDecomposition, NumericalIntegration, OrbitalLocalization
• Additional physical properties (+normalizations): ...TBD

Not Included in this version:

1. Map data into results.
2. Produce plots of our properties in a flexible way.