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Fix BPX bug when activation energies not provided #4634

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merged 5 commits into from
Dec 2, 2024
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@rtimms rtimms commented Dec 2, 2024

Description

Fixes a bug where activation energies get set to None instead of defaulting to zero if they are not provided in the BPX file

Fixes # (issue)

Type of change

Please add a line in the relevant section of CHANGELOG.md to document the change (include PR #) - note reverse order of PR #s. If necessary, also add to the list of breaking changes.

  • New feature (non-breaking change which adds functionality)
  • Optimization (back-end change that speeds up the code)
  • Bug fix (non-breaking change which fixes an issue)

Key checklist:

  • No style issues: $ pre-commit run (or $ nox -s pre-commit) (see CONTRIBUTING.md for how to set this up to run automatically when committing locally, in just two lines of code)
  • All tests pass: $ python -m pytest (or $ nox -s tests)
  • The documentation builds: $ python -m pytest --doctest-plus src (or $ nox -s doctests)

You can run integration tests, unit tests, and doctests together at once, using $ nox -s quick.

Further checks:

  • Code is commented, particularly in hard-to-understand areas
  • Tests added that prove fix is effective or that feature works

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codecov bot commented Dec 2, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 99.21%. Comparing base (72c23ea) to head (1df448c).
Report is 4 commits behind head on develop.

Additional details and impacted files
@@           Coverage Diff            @@
##           develop    #4634   +/-   ##
========================================
  Coverage    99.21%   99.21%           
========================================
  Files          302      302           
  Lines        22858    22863    +5     
========================================
+ Hits         22679    22684    +5     
  Misses         179      179           

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@rtimms rtimms mentioned this pull request Dec 2, 2024
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@kratman kratman left a comment

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Looks good to me

@kratman kratman merged commit 63d138d into develop Dec 2, 2024
23 checks passed
@kratman kratman deleted the bpx-Ea-bug branch December 2, 2024 17:02
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2 participants