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
ModelSystemimplementation 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:
- Map
dataintoresults. - Produce plots of our properties in a flexible way.
List view
0 issues of 29 selected
- Status: Open.#86 In nomad-coe/nomad-simulations;
- Status: Open.#137 In nomad-coe/nomad-simulations;
- Status: Open.#131 In nomad-coe/nomad-simulations;
- Status: Open.#126 In nomad-coe/nomad-simulations;
- Status: Open.#115 In nomad-coe/nomad-simulations;
- Status: Open.#80 In nomad-coe/nomad-simulations;
- Status: Open.#77 In nomad-coe/nomad-simulations;
- Status: Open.#62 In nomad-coe/nomad-simulations;
- Status: Open.#47 In nomad-coe/nomad-simulations;
- Status: Open.#11 In nomad-coe/nomad-simulations;
- Status: Open.#13 In nomad-coe/nomad-simulations;
- Status: Open.#105 In nomad-coe/nomad-simulations;
- Status: Open.#151 In nomad-coe/nomad-simulations;
- Status: Open.#4 In nomad-coe/nomad-simulations;
- Status: Open.#155 In nomad-coe/nomad-simulations;
- Status: Open.#158 In nomad-coe/nomad-simulations;
- Status: Open.#181 In nomad-coe/nomad-simulations;
- Status: Open.#182 In nomad-coe/nomad-simulations;
- Status: Open.#207 In nomad-coe/nomad-simulations;
- Status: Open.#203 In nomad-coe/nomad-simulations;
- Status: Open.#210 In nomad-coe/nomad-simulations;
- Status: Open.#218 In nomad-coe/nomad-simulations;
- Status: Open.#228 In nomad-coe/nomad-simulations;
- Status: Open.#230 In nomad-coe/nomad-simulations;
- Status: Open.#231 In nomad-coe/nomad-simulations;