Small fix in utility functions for pseudos #60
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npaulish
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Feb 13, 2025
npaulish
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- Use structure kind names properly since they may differ from the element name
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* Use structure kind names properly since they may differ from the element name @npaulish has signed the CLA in aiidateam#60
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qiaojunfeng
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Feb 13, 2025
| for kind in composition: | ||
| upf = pseudos[kind] | ||
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| for site in structure.sites: |
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Will this lead to duplicated entries if there are two sites of the same kind?
I think previously this function only returns a list of projections per kind, instead of per site?
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Thanks! I changed the for loop to iterate kind_names in structure.get_kind_names() to reproduce the original behaviour
* Use structure kind names properly since they may differ from the element name
qiaojunfeng
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Feb 14, 2025
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