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Fix ion formula check in ion_or_solid_comp_object of analysis.pourbaix_diagram #4233

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merged 13 commits into from
Jan 9, 2025

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@DanielYang59 DanielYang59 commented Dec 23, 2024

Summary


ELEMENTS_HO = {Element("H"), Element("O")}
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@DanielYang59 DanielYang59 Dec 24, 2024

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This is unlikely breaking, was a public var, but should be a class var 9551b5a

@@ -1075,22 +1131,3 @@ def domain_vertices(self, entry):
list of vertices
"""
return self._pbx._stable_domain_vertices[entry]


def generate_entry_label(entry):
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@DanielYang59 DanielYang59 Dec 24, 2024

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This should be a helper function for PourbaixPlotter (as per its docstring), also as far as I'm aware, there is no usage outside this class, so I might make it a private staticmethod instead b2d464b

@DanielYang59 DanielYang59 changed the title Fix ion formula in ion_or_solid_comp_object of analysis.pourbaix_diagram Fix ion formula check in ion_or_solid_comp_object of analysis.pourbaix_diagram Dec 24, 2024
@DanielYang59 DanielYang59 marked this pull request as ready for review December 24, 2024 12:04
@shyuep shyuep merged commit 357297f into materialsproject:master Jan 9, 2025
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shyuep commented Jan 9, 2025

Thanks.

@DanielYang59 DanielYang59 deleted the fix-4231-ion-formula branch January 10, 2025 02:26
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Mistake in regex string of ion_or_solid_comp_object leads to example string formula "Na[+]" failing
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