Improve k point labelling when there are discontinuities in the path #51
Conversation
Combine kpoint labels when plotting the unfolded effective band structure.
WalkthroughThe changes involve updating the version number from Changes
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
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Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
Files selected for processing (3)
- easyunfold/init.py (1 hunks)
- easyunfold/plotting.py (1 hunks)
- easyunfold/unfold.py (1 hunks)
Files skipped from review due to trivial changes (1)
- easyunfold/init.py
Additional comments not posted (3)
easyunfold/plotting.py (1)
375-375: Verify the function usage in the codebase.The method now retrieves k-point labels using
self.unfold.get_combined_kpoint_labels(). Ensure that all function calls to_add_kpoint_labelsare correctly updated to reflect this change.Run the following script to verify the function usage:
Verification successful
Function Usage Verified
The function
_add_kpoint_labelsis consistently used across the codebase with the updated implementation. The calls to this function are correctly aligned with the changes made to retrieve k-point labels usingself.unfold.get_combined_kpoint_labels().
- All occurrences of
_add_kpoint_labelsineasyunfold/plotting.pyreflect the new implementation.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all function calls to `_add_kpoint_labels` match the new implementation. # Test: Search for the function usage. Expect: Only occurrences of the new implementation. rg --type python -A 5 $'_add_kpoint_labels'Length of output: 73
Script:
#!/bin/bash # Description: Verify all function calls to `_add_kpoint_labels` match the new implementation. # Test: Search for the function usage. Expect: Only occurrences of the new implementation. rg -A 5 '_add_kpoint_labels'Length of output: 1328
easyunfold/unfold.py (2)
618-645: Verify the logic for handling discontinuities.The function introduces a new parameter
hide_discontinuitiesto handle discontinuities in the kpoint path. Ensure that the logic correctly identifies and adjusts distances for discontinuities.
- Verify that the logic correctly identifies adjacent kpoint labels and adjusts distances accordingly.
- Ensure that the function is tested with various kpoint paths to confirm the correctness of the discontinuity handling.
648-659: Verify the logic for combining labels.The function combines adjacent kpoint labels into a single entry when they are directly connected. Ensure that the logic correctly identifies and combines adjacent labels.
- Verify that the logic correctly identifies adjacent kpoint labels and combines them into a single entry.
- Ensure that the function is tested with various kpoint labels to confirm the correctness of the label combination.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ 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 ☔ View full report in Codecov by Sentry. |
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Looks good to me @zhubonan! Thanks for dealing with this. |
Combine the labels of points when there is a discontinuity. Such points are labelled by the
A|Bsytax.Example:
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
New Features
Bug Fixes
Documentation