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Fix hydrogen element injection in anonymous formula queries #957

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merged 2 commits into from
Mar 2, 2024

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@munrojm munrojm commented Mar 2, 2024

Pymatgen appears to have a bug (or now treats D as deuterium) when using Composition with anonymous formulas:

Pre 2024.1.26:

comp = Composition("A2D2O7")
comp.reduced_formula => "A2D2O7"

Post 2024.1.26:

comp = Composition("A2D2O7")
comp.reduced_formula => "A2H2O7"

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codecov-commenter commented Mar 2, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 90.01%. Comparing base (0bd524c) to head (6a35b09).

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #957   +/-   ##
=======================================
  Coverage   90.01%   90.01%           
=======================================
  Files         138      138           
  Lines       13164    13164           
=======================================
  Hits        11850    11850           
  Misses       1314     1314           

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@munrojm munrojm added the release:patch Patch updates label Mar 2, 2024
@munrojm munrojm merged commit 6d88742 into main Mar 2, 2024
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@munrojm munrojm deleted the bugfix/hydrogen_anonymous_formula branch June 11, 2024 22:22
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2 participants