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Creating StructureData from pymatgen with partial occupancies fails #1356

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sphuber opened this issue Mar 29, 2018 · 0 comments
Closed

Creating StructureData from pymatgen with partial occupancies fails #1356

sphuber opened this issue Mar 29, 2018 · 0 comments
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priority/quality-of-life would simplify development topic/data-types type/bug

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sphuber commented Mar 29, 2018

If the pymatgen structure contains multiple sites of the same element but with different partial occupancies, the same kind name will be generated (i.e. MgX) and append_atom will then raise a ValueError.
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