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Debye-waller #155

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Debye-waller #155

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KyleQianliMa
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@KyleQianliMa KyleQianliMa commented Mar 10, 2025

Short description of the changes:

This PR adds debye-waller factor to shiver. It also fixes a bug where renaming workspace crashes shiver.

EWM 9412

To test, load some data with quasi-flat excitations and observe that the intensity scales exponentially at increased |Q| based on <U^2>.

image
left side is original data, right side debye-waller normalized.

Long description of the changes:

Check list for the pull request

  • I have read the [CONTRIBUTING]
  • I have read the [CODE_OF_CONDUCT]
  • I have added tests for my changes
  • I have updated the documentation accordingly

Check list for the reviewer

  • I have read the [CONTRIBUTING]
  • I have verified the proposed changes
  • best software practices
    • all internal functions have an underbar, as is python standard
    • clearly named variables (better to be verbose in variable names)
    • code comments explaining the intent of code blocks
  • All the tests are passing
  • The documentation is up to date
  • code comments added when explaining intent

Manual test for the reviewer

References

@KyleQianliMa KyleQianliMa marked this pull request as ready for review March 10, 2025 14:36
@KyleQianliMa KyleQianliMa marked this pull request as draft March 10, 2025 14:44
@KyleQianliMa KyleQianliMa marked this pull request as ready for review March 10, 2025 15:09
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codecov bot commented Mar 10, 2025

Codecov Report

Attention: Patch coverage is 81.01266% with 15 lines in your changes missing coverage. Please review.

Project coverage is 82.58%. Comparing base (cf61641) to head (2014c9d).
Report is 1 commits behind head on next.

Files with missing lines Patch % Lines
src/shiver/models/corrections.py 71.15% 15 Missing ⚠️
Additional details and impacted files
@@           Coverage Diff           @@
##             next     #155   +/-   ##
=======================================
  Coverage   82.58%   82.58%           
=======================================
  Files          39       39           
  Lines        6214     6289   +75     
=======================================
+ Hits         5132     5194   +62     
- Misses       1082     1095   +13     

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