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materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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Fix hydrogen element injection in anonymous formula queries #957

Closed munrojm closed 4 months ago

munrojm commented 4 months ago

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"
codecov-commenter commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

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

Additional details and impacted files ```diff @@ 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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