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 test_atoms_state in #178
• allow l=0 in orbital_state validation in #176
• added initial workflow defs in #163

Full Changelog: v0.3.2...v0.4.0

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: v0.3.1...v0.3.2

v0.3.1

What's Changed

Major changes

Minor changes

• Extend equalities with comparison for Cell and AtomicCell in #122

Patches

• bumped dev dependencies in #147
• fixed bond_list shape in #145

Full Changelog: v0.1.2...v0.3.1

v0.2.1

What's Changed

Major changes

Minor changes

• Define n_atoms_per_unit_cell for TB model method by @JosePizarro3 in #139
• Add some methods for the cell by @JosePizarro3 in #140

Patches

• added zenodo doi by @JFRudzinski in #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: v0.1.1...v0.1.2

v0.1.1

What's Changed

Major changes

Minor changes

Patches

• added cff file for Zenodo publishing by @JFRudzinski in #128
• 126 minor fixes by @JosePizarro3 in #127

Full Changelog: v0.0.7...v0.1.1

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?

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What's Changed

Major changes

Minor changes

• Added check_simulation_cell in utils by @JosePizarro3 in #117

Patch changes

• Update link by @ndaelman-hu in #111
• Add subroutine_name_internal quantity by @ndaelman-hu in #112
• ruff by @JFRudzinski in #116
• Add protection to model_system normalization in case the list is empty by @ndaelman-hu in #118
• 115 issues with dft xc extraction by @ndaelman-hu in #119

Full Changelog: v0.0.7...v0.1.0

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.

v0.0.6

What's Changed

• Add ElectronicGreensFunction and ElectronicSelfEnergy properties by @JosePizarro3 in #109
• 101 complete basis set migration by @ndaelman-hu in #102

Full Changelog: v0.0.5...v0.0.6

v0.0.5

• Small fix for Python versioning when building pypi package pipeline

Full Changelog: v0.0.4...v0.0.5

v0.0.4

What's Changed

• Allowing 3.11 python version by @JosePizarro3 in #107
• Moving index-url to pyproject.toml

Full Changelog: v0.0.3...v0.0.4