Easyunfold

Latest version: v0.3.8

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0.3.2

What's Changed
* Update README.md by alexsquires in https://github.com/SMTG-Bham/easyunfold/pull/33
* Update commensurability warning by kavanase in https://github.com/SMTG-Bham/easyunfold/pull/37
* Fix wrapping kpoints at -0.5/0.5 by zhubonan in https://github.com/SMTG-Bham/easyunfold/pull/39
* Bug fix handling multiple spins in projected plots by kavanase in https://github.com/SMTG-Bham/easyunfold/issues/31
* General docs & tests updates by kavanase

New Contributors
* alexsquires made their first contribution in https://github.com/SMTG-Bham/easyunfold/pull/33

**Full Changelog**: https://github.com/SMTG-Bham/easyunfold/compare/v0.3.1...v0.3.2

0.3.1

What's Changed

* Fix a bug when parsing PROCAR with spin polarsation by zhubonan and kavanase in https://github.com/SMTG-UCL/easyunfold/pull/32
**Full Changelog**: https://github.com/SMTG-UCL/easyunfold/compare/v0.3.0...v0.3.1

0.3.0

What's Changed

* Dos plotting by kavanase in https://github.com/SMTG-UCL/easyunfold/pull/27
* Update the package name in the logo by zhubonan in https://github.com/SMTG-UCL/easyunfold/pull/29
* Soc `PROCAR` handling and more by kavanase in https://github.com/SMTG-UCL/easyunfold/pull/28



**Full Changelog**: https://github.com/SMTG-UCL/easyunfold/compare/v0.1.5...v0.3.0

0.1.5

Bug fix:
- Fix the time-reversal symmetry bug introduced in 0.1.4 25. Data files generated using this version must be regenerated, and spectral weights should be recalculated. The previous wave function files may be reused, however.

General improvements;
- Allow more option when plotting, 22 24
- Documentation improvements, 23

0.1.4

Changes

- Added support for unfolding CASTEP band structure calculations. This can be activated by passing the `--code` option in CLI.

Improvement

- Use time reversal symmetry at more places to reduce the number of supercell kpoints needed to be calculated.

0.1.3

New features:

- Effective band structure (spectral function) plot with atomic projections with custom colour maps, combined or separated, thanks goes to kavanase 8 4

Updates

- Improved the detection of band edges for complex systems. Note that the implementation for unfolded effective band structure is not going to be as robust as for primitive cell band structures. The results need to be visually checked if necessary.

Bug fix

- Fixed an issue where the primitive cell and supercell symmetries are printed in the opposite tags in the CLI. adair-nicolson 7

Documentation

- Documentation updated with instructions for atomic projection
- Documentation build system is changed from `mkdocs` to `sphinx` with [myst-parser](https://myst-parser.readthedocs.io/en/latest/)

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