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Recent Releases of easyunfold

easyunfold - v.0.3.10

What's Changed

  • Fix kpoints issues by @kavanase in https://github.com/SMTG-Bham/easyunfold/pull/61
  • Fix a bug when supercell k-points lie on periodic boundary by @zhubonan in https://github.com/SMTG-Bham/easyunfold/pull/62

Full Changelog: https://github.com/SMTG-Bham/easyunfold/compare/v0.3.9...v.0.3.10

Scientific Software - Peer-reviewed - Python
Published by kavanase 9 months ago

easyunfold - v0.3.9

What's Changed

  • Update band interpolation by @kavanase in https://github.com/SMTG-Bham/easyunfold/pull/56
  • Multiple PROCAR parsing fix by @kavanase in https://github.com/SMTG-Bham/easyunfold/pull/57
  • Add --extremum-eigenvalue option and fixes for effective mass code by @kavanase in https://github.com/SMTG-Bham/easyunfold/pull/58
  • Fix eff mass plotting w custom inputs by @kavanase in https://github.com/SMTG-Bham/easyunfold/pull/60

Full Changelog: https://github.com/SMTG-Bham/easyunfold/compare/v0.3.8...v0.3.9

Scientific Software - Peer-reviewed - Python
Published by kavanase 10 months ago

easyunfold - v0.3.8

  • Update to handle mixed zero-weighted kpoints input, by @kavanase
  • Update transformation matrix check by @kavanase
  • Update spglib syntax to avoid deprecation warnings by @kavanase

Scientific Software - Peer-reviewed - Python
Published by kavanase over 1 year ago

easyunfold - v0.3.7

What's Changed

  • Improve k point labelling when there are discontinuities in the path by @zhubonan in https://github.com/SMTG-Bham/easyunfold/pull/51

Full Changelog: https://github.com/SMTG-Bham/easyunfold/compare/v0.3.6.1...v0.3.7

Scientific Software - Peer-reviewed - Python
Published by zhubonan over 1 year ago

easyunfold - `easyunfold` `v0.3.6`

What's New: - Add functionality for parsing compressed PROCAR files (gz, bz2 etc) by @kavanase

Full Changelog: https://github.com/SMTG-Bham/easyunfold/compare/v0.3.5...v0.3.6

Scientific Software - Peer-reviewed - Python
Published by kavanase almost 2 years ago

easyunfold - v0.3.5 Release

What's Changed

  • effective mass fitting improve by @zhubonan in https://github.com/SMTG-Bham/easyunfold/pull/44
  • Update joss paper files by @zhubonan in https://github.com/SMTG-Bham/easyunfold/pull/45

Full Changelog: https://github.com/SMTG-Bham/easyunfold/compare/V0.3.4...v0.3.5

Scientific Software - Peer-reviewed - Python
Published by zhubonan about 2 years ago

easyunfold - v0.3.4 Release

What's Changed

Updated the paper.md's author affiliation.

Full Changelog: https://github.com/SMTG-Bham/easyunfold/compare/v0.3.3...V0.3.4

Scientific Software - Peer-reviewed - Python
Published by zhubonan about 2 years ago

easyunfold - v0.3.3 relase

What's Changed

  • Merge Paper branch by @zhubonan in https://github.com/SMTG-Bham/easyunfold/pull/43

Full Changelog: https://github.com/SMTG-Bham/easyunfold/compare/v0.3.2...v0.3.3

Scientific Software - Peer-reviewed - Python
Published by zhubonan about 2 years ago

easyunfold - v0.3.2

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

Scientific Software - Peer-reviewed - Python
Published by kavanase over 2 years ago

easyunfold - v0.3.1

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

Scientific Software - Peer-reviewed - Python
Published by zhubonan over 2 years ago

easyunfold - New release 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

Scientific Software - Peer-reviewed - Python
Published by zhubonan over 2 years ago

easyunfold - New relase 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

Scientific Software - Peer-reviewed - Python
Published by zhubonan over 2 years ago

easyunfold - 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.

Scientific Software - Peer-reviewed - Python
Published by zhubonan over 2 years ago

easyunfold - 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

Scientific Software - Peer-reviewed - Python
Published by zhubonan almost 3 years ago

easyunfold - 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.

Scientific Software - Peer-reviewed - Python
Published by zhubonan over 3 years ago

easyunfold - Initial release of the package

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

Scientific Software - Peer-reviewed - Python
Published by zhubonan over 3 years ago