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Minenkov thermochem #292

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merged 4 commits into from
Aug 20, 2023
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@t-young31 t-young31 commented Aug 19, 2023

Resolves #289

Adds the suggested method and tidies up the igm module. There's much more that could be better but 🤷🏼, at least it's better than it was.


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  • The changes include an associated explanation of how/why
  • Test pass
  • Documentation has been updated
  • Changelog has been updated

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codecov bot commented Aug 19, 2023

Codecov Report

Merging #292 (6678f2d) into v1.4.1 (86a8109) will increase coverage by 0.00%.
The diff coverage is 98.86%.

❗ Current head 6678f2d differs from pull request most recent head a81ba1a. Consider uploading reports for the commit a81ba1a to get more accurate results

@@           Coverage Diff           @@
##           v1.4.1     #292   +/-   ##
=======================================
  Coverage   97.33%   97.33%           
=======================================
  Files         203      203           
  Lines       22445    22490   +45     
=======================================
+ Hits        21846    21891   +45     
  Misses        599      599           
Flag Coverage Δ
unittests 97.33% <98.86%> (+<0.01%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files Changed Coverage Δ
autode/config.py 100.00% <ø> (ø)
autode/thermochemistry/igm.py 99.40% <98.64%> (+0.14%) ⬆️
tests/test_thermochem.py 100.00% <100.00%> (ø)

@t-young31 t-young31 requested a review from shoubhikraj August 19, 2023 14:59
doc/changelog.rst Outdated Show resolved Hide resolved
@t-young31 t-young31 merged commit e0870aa into duartegroup:v1.4.1 Aug 20, 2023
@t-young31 t-young31 deleted the minenkov_thermochem branch August 20, 2023 19:38
@t-young31 t-young31 linked an issue Aug 20, 2023 that may be closed by this pull request
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A new feature for the calculation of thermochemical contributions
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