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casm enum fails when supercells do not exist #333

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xivh opened this issue Nov 11, 2023 · 0 comments
Open

casm enum fails when supercells do not exist #333

xivh opened this issue Nov 11, 2023 · 0 comments

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@xivh
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xivh commented Nov 11, 2023 •
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casm enum --method ConfigEnumAllOccupations fails when creating primitive supercells of a configuration that also require new supercells.

Error message:

Write supercell database... ERROR: Error in Supercell::primclex(): does not exist

Enumerating a second time after removing the supercell master_selection.tmp inside .casm/query/Supercell works.
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