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Recent Releases of nomad-simulations

nomad-simulations - v0.4.0

What's Changed

Major changes

  • Refactoring of ModelSystem class for compatibility with BaseSections.v2 in #170

Minor changes

  • Removed validations enabling free use of PhysicalProperty in #167

Patches

  • removed index references for NOMAD installation in README in #177
  • updated Python version CI/CD to 3.10-3.12 in #172
  • updated in testatomsstate in #178
  • allow l=0 in orbital_state validation in #176
  • added initial workflow defs in #163

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.3.2...v0.4.0

- Python
Published by JFRudzinski 10 months ago

nomad-simulations - v0.3.2

What's Changed

Major changes

Minor changes

Patches

  • removed placeholders in #157
  • remove editable annotations in #162
  • update zenodo in readme in #168

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.3.1...v0.3.2

- Python
Published by JFRudzinski 12 months ago

nomad-simulations - v0.3.1

What's Changed

Major changes

Minor changes

  • Extend equalities with comparison for Cell and AtomicCell in https://github.com/nomad-coe/nomad-simulations/pull/122

Patches

  • bumped dev dependencies in https://github.com/nomad-coe/nomad-simulations/pull/147
  • fixed bond_list shape in https://github.com/nomad-coe/nomad-simulations/pull/145

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.1.2...v0.3.1

- Python
Published by JFRudzinski over 1 year ago

nomad-simulations - v0.2.1

What's Changed

Major changes

Minor changes

  • Define natomsperunitcell for TB model method by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/139
  • Add some methods for the cell by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/140

Patches

  • added zenodo doi by @JFRudzinski in https://github.com/nomad-coe/nomad-simulations/pull/135

Notes

  • There is a mistake in the tag creation for this pull request. The correct tag for associated comparisons between versions is named v0.1.2.

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.1.1...v0.1.2

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - v0.1.1

What's Changed

Major changes

Minor changes

Patches

  • added cff file for Zenodo publishing by @JFRudzinski in https://github.com/nomad-coe/nomad-simulations/pull/128
  • 126 minor fixes by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/127

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.0.7...v0.1.1

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - v0.1.0

Ok, I screwed up releasing 0.0.7... 🤦🏻 I will add some note in that release as a warning.

@JFRudzinski I changed a bit the auto-generated notes, by adding sections so we can control better what to pump. In this case, as a minor change exists, we pump the second number in our version.

Does this makes sense?

What's Changed

Major changes

Minor changes

  • Added checksimulationcell in utils by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/117

Patch changes

  • Update link by @ndaelman-hu in https://github.com/nomad-coe/nomad-simulations/pull/111
  • Add subroutine_name_internal quantity by @ndaelman-hu in https://github.com/nomad-coe/nomad-simulations/pull/112
  • ruff by @JFRudzinski in https://github.com/nomad-coe/nomad-simulations/pull/116
  • Add protection to model_system normalization in case the list is empty by @ndaelman-hu in https://github.com/nomad-coe/nomad-simulations/pull/118
  • 115 issues with dft xc extraction by @ndaelman-hu in https://github.com/nomad-coe/nomad-simulations/pull/119

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.0.7...v0.1.0

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - v0.0.7

Please, disregard this release. @JosePizarro3 screwed up when doing it, and instead of setting the tag to 0.1.0 he used 0.0.7.

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - v0.0.6

What's Changed

  • Add ElectronicGreensFunction and ElectronicSelfEnergy properties by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/109
  • 101 complete basis set migration by @ndaelman-hu in https://github.com/nomad-coe/nomad-simulations/pull/102

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.0.5...v0.0.6

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - v0.0.5

  • Small fix for Python versioning when building pypi package pipeline

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.0.4...v0.0.5

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - v0.0.4

What's Changed

  • Allowing 3.11 python version by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/107
  • Moving index-url to pyproject.toml

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.0.3...v0.0.4

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - v0.0.3

What's Changed

  • create base structure for energies by @JFRudzinski in https://github.com/nomad-coe/nomad-simulations/pull/91
  • Adding isort for the formatting by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/99

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.0.2...v0.0.3

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - v0.0.2

What's Changed

  • Improved README by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/95
  • Further abstraction in ModelMethod by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/93
  • Fixing repo for release by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/97

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.0.1...v0.0.2

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - v0.0.1

What's Changed

  • Version tag by @JosePizarro3 in https://github.com/nomad-coe/nomad-simulations/pull/90

Full Changelog: https://github.com/nomad-coe/nomad-simulations/compare/v0.0.0...v0.0.1

- Python
Published by JosePizarro3 over 1 year ago

nomad-simulations - 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.

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 modelmethod.py into numericalsettings.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

- Python
Published by JosePizarro3 over 1 year ago