v0.0.1

What's Changed

• Version tag by @JosePizarro3 in #90

Full Changelog: v0.0.0...v0.0.1

v0.0.0

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 #2
• Handling of labels in AtomicCell by @JosePizarro3 in #7
• Adding ModelMethod for TB Wannier90 by @JosePizarro3 in #8
• Plugin distribution as pypi package by @JosePizarro3 in #16
• ModelSystem should contain cell and not atomic_cell by @JosePizarro3 in #20
• Separate model_method.py into numerical_settings.py and model_method.py by @JosePizarro3 in #21
• Add Outputs base class by @JosePizarro3 in #29
• General minor fixes after meeting by @JosePizarro3 in #37
• Quick fix ide by @ndaelman-hu in #38
• PhysicalProperty definition by @JosePizarro3 in #43
• Add BandGap output by @JosePizarro3 in #53
• Hotfix on PhysicalProperty by @JosePizarro3 in #56
• Fix minor things by @JosePizarro3 in #57
• Add ElectronicDOS and XASSpectra properties by @JosePizarro3 in #54
• Documentation Part I - General docu by @JosePizarro3 in #24
• Adding unit testing for ModelSystem and AtomsState by @JosePizarro3 in #15
• Fix HoppingMatrix with new schema by @JosePizarro3 in #61
• Changing grid_points for points in Variables by @JosePizarro3 in #68
• KSpace definition by @JosePizarro3 in #71
• Add DielectricFunction properties by @JosePizarro3 in #72
• Add ElectronicEigenvalues and ElectronicBandStructure properties by @JosePizarro3 in #63
• Hotfix on rank assignement for physical properties by @JosePizarro3 in #82
• Change name of the repo by @JosePizarro3 in #83
• added branch composition to the modelsystem normalizer by @JFRudzinski in #76
• Add unit testing by @JosePizarro3 in #84
• Adapting new entry points structure by @JosePizarro3 in #88

New Contributors

• @JosePizarro3 made their first contribution in #2
• @JFRudzinski made their first contribution in #76

Full Changelog: https://github.com/nomad-coe/nomad-simulations/commits/v0.0.1