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Use species from CationMutator instead of default SMACT elements #235

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merged 2 commits into from
Apr 17, 2024

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@AntObi AntObi commented Apr 17, 2024

Doper updates

Description

Rather than using SMACT elements to build the pool of possible dopants, the ions contained in the the cation mutation instance are used as the possible dopants. This restricts predictions to ions which are contained in the lambda table used to assign probabilities.

Type of change

  • Bug fix (non-breaking change which fixes an issue)

How Has This Been Tested?

  • All unit tests passed locally

Test Configuration:

  • Python version: 3.10
  • Operating System: Windows 11

Reviewers

N/A

Checklist:

  • My code follows the style guidelines of this project
  • I have performed a self-review of my own code
  • I have commented my code, particularly in hard-to-understand areas
  • I have made corresponding changes to the documentation
  • My changes generate no new warnings
  • I have added tests that prove my fix is effective or that my feature works
  • New and existing unit tests pass locally with my changes
  • Any dependent changes have been merged and published in downstream modules
  • I have checked my code and corrected any misspellings

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codecov bot commented Apr 17, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 73.09%. Comparing base (e87daac) to head (ce9ac10).

❗ Current head ce9ac10 differs from pull request most recent head a6ff715. Consider uploading reports for the commit a6ff715 to get more accurate results

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #235      +/-   ##
==========================================
- Coverage   73.32%   73.09%   -0.23%     
==========================================
  Files          24       24              
  Lines        1998     1996       -2     
==========================================
- Hits         1465     1459       -6     
- Misses        533      537       +4     

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@AntObi AntObi merged commit ee7c63b into WMD-group:master Apr 17, 2024
14 checks passed
@AntObi AntObi deleted the doper_updates branch April 17, 2024 21:22
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