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**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.
Due by December 12, 2025•15/44 issues closed