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Structure.replace_species leaves label intact resulting in confusing/misleading label #3658

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stefsmeets opened this issue Feb 26, 2024 · 1 comment · Fixed by #3672
Closed

Structure.replace_species leaves label intact resulting in confusing/misleading label #3658

stefsmeets opened this issue Feb 26, 2024 · 1 comment · Fixed by #3672

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@stefsmeets
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stefsmeets commented Feb 26, 2024 •
edited

I noticed that performing a Structure.replace_species operation leaves the label intact, leading to a misleading label or a confusing end-user experience (for example, replacing Au with {"Au": 0.5, "Cu": 0.5} will leave the label as Au). Do you have any thoughts on this @stefsmeets?

Originally posted by @mkhorton in #3183 (comment)
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stefsmeets commented Feb 26, 2024 •
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Proposed solution in #3183 (comment): update the label to Composition({"Au": 0.5, "Cu": 0.5}).formula

@stefsmeets stefsmeets mentioned this issue Mar 5, 2024
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Reset label for sites changed by Structure.replace_species() stefsmeets/pymatgen
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