Before showing the automatically generated release notes, I wanted to give a brief summary of this initial version:
* We initially transfer the main classes or sections, (`Program`, `System`, `Method`, `Calculation`), into our new structure, (`Program`, `ModelSystem`, `ModelMethod`, `Outputs`.). The normalization is now living in each of the sections.
* We improve and added new features for normalization and analysis of the sections.
* We improved the structure of `ModelSystem` and the idea of the hierarchical tree in the system.
* We improved using inheritance and composition the `ModelMethod` section, adding a general class `ModelMethod` from which our methods can inherit, as well as a sub-section `NumericalSettings` to specify the setting sections in a consistent manner.
* We created a new base section for `PhysicalProperty` and `Variables` to standardize the definition of output properties.
Special thanks to ndaelman-hu for reviewing the changes and Bernadette-Mohr for testing.
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Automatically generated release notes
What's Changed
* Initial polishing of ModelSystem by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/2
* Handling of labels in AtomicCell by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/7
* Adding ModelMethod for TB Wannier90 by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/8
* Plugin distribution as pypi package by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/16
* ModelSystem should contain cell and not atomic_cell by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/20
* Separate model_method.py into numerical_settings.py and model_method.py by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/21
* Add `Outputs` base class by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/29
* General minor fixes after meeting by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/37
* Quick fix ide by ndaelman-hu in https://github.com/nomad-coe/nomad-simulations/pull/38
* `PhysicalProperty` definition by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/43
* Add BandGap output by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/53
* Hotfix on PhysicalProperty by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/56
* Fix minor things by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/57
* Add ElectronicDOS and XASSpectra properties by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/54
* Documentation Part I - General docu by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/24
* Adding unit testing for ModelSystem and AtomsState by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/15
* Fix `HoppingMatrix` with new schema by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/61
* Changing grid_points for points in Variables by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/68
* KSpace definition by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/71
* Add DielectricFunction properties by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/72
* Add ElectronicEigenvalues and ElectronicBandStructure properties by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/63
* Hotfix on rank assignement for physical properties by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/82
* Change name of the repo by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/83
* added branch composition to the modelsystem normalizer by JFRudzinski in https://github.com/nomad-coe/nomad-simulations/pull/76
* Add unit testing by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/84
* Adapting new entry points structure by JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/88
New Contributors
* JosePizarro3 made their first contribution in https://github.com/nomad-coe/nomad-simulations/pull/2
* JFRudzinski made their first contribution in https://github.com/nomad-coe/nomad-simulations/pull/76
**Full Changelog**: https://github.com/nomad-coe/nomad-simulations/commits/v0.0.1