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casm enum fails when supercells do not exist

Open xivh opened this issue 1 year ago • 0 comments

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.

xivh avatar Nov 11 '23 21:11 xivh