New relase 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.

New relase 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

Release v0.1.2

Changes:

• Added documentation system (still work in progress).
• Made the package avaliable on PyPI.
• Added support for effective mass calculation. However, the detection of band edges is not robust and can fail for complex cases.
• Improved the atomic projection plot. Projections can be plotted on the same figure with different colours. This approach is still not perfect and the colours can be quite fint in some cases.

Initial release of the package

Initial release of the package. 🚀
The documentation and examples still need improvements.