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SMTG-Bham / easyunfold

Band structure unfolding made easy!
https://smtg-bham.github.io/easyunfold/
MIT License
42 stars 11 forks source link

Improve k point labelling when there are discontinuities in the path #51

Closed zhubonan closed 2 weeks ago

zhubonan commented 3 weeks ago

Combine the labels of points when there is a discontinuity. Such points are labelled by the A|B sytax.

Example:

figure

This fixes issue #49 where the flat bands are caused using the apparent distance between two k-point where the path was discontinuous.

Summary by CodeRabbit

coderabbitai[bot] commented 3 weeks ago

Walkthrough

The changes involve updating the version number from 0.3.6 to 0.3.7 in the easyunfold/__init__.py file. In easyunfold/plotting.py, the method _add_kpoint_labels now retrieves k-point labels using a new method, get_combined_kpoint_labels(). Additionally, easyunfold/unfold.py introduces a new parameter in get_kpoint_distances to manage discontinuities and adds a new method for combined k-point labeling. Citation entries for a relevant paper are also added to the README.md and docs/index.md.

Changes

Files Change Summary
easyunfold/init.py Updated version number from 0.3.6 to 0.3.7.
easyunfold/plotting.py Modified _add_kpoint_labels to use self.unfold.get_combined_kpoint_labels() instead of self.unfold.kpoint_labels.
easyunfold/unfold.py Added hide_discontinuities parameter to get_kpoint_distances and introduced a new method get_combined_kpoint_labels.
README.md, docs/index.md Added citation for L. Zhang et al. Study of native point defects in Al0.5Ga0.5N by first principles calculations.

Sequence Diagram(s)

sequenceDiagram
    participant User
    participant Unfold
    participant Plotting

    User->>Unfold: Call get_kpoint_distances(hide_discontinuities=True)
    Unfold->>Unfold: Check for discontinuities
    Unfold->>Unfold: Calculate distances
    Unfold-->>User: Return distances

    User->>Plotting: Call _add_kpoint_labels()
    Plotting->>Unfold: Call get_combined_kpoint_labels()
    Unfold-->>Plotting: Return combined kpoint labels
    Plotting-->>User: Add labels to kpoints

Poem

🐇 In the meadow where the bunnies play,
A new version hops in, hip-hip-hooray!
Kpoints now dance, labels in a line,
With distances clear, everything's fine.
So let's celebrate, with a joyful cheer,
For changes made, we hold so dear! 🌼

Thank you for using CodeRabbit. We offer it for free to the OSS community and would appreciate your support in helping us grow. If you find it useful, would you consider giving us a shout-out on your favorite social media?

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codecov[bot] commented 3 weeks ago

Codecov Report

Attention: Patch coverage is 84.21053% with 3 lines in your changes missing coverage. Please review.

Project coverage is 87.32%. Comparing base (016d0af) to head (467afdf).

Files Patch % Lines
easyunfold/unfold.py 82.35% 3 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #51 +/- ## ========================================== - Coverage 87.37% 87.32% -0.05% ========================================== Files 10 10 Lines 2028 2044 +16 ========================================== + Hits 1772 1785 +13 - Misses 256 259 +3 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

kavanase commented 3 weeks ago

Looks good to me @zhubonan! Thanks for dealing with this. This updates the labelling for the projected plots too yeah? (From looking at the code changes I think it should)