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[WIP] select the lowest energy config at a given composition#308

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[WIP] select the lowest energy config at a given composition#308
xivh wants to merge 1 commit intoprisms-center:1.Xfrom
xivh:ref_fix

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@xivh xivh commented Jul 26, 2023

Fixed the second bug from #306 and also updated the tie-breaker from number of sites to number of atoms in order to match the documentation.

Remaining:

  • improve error/info messages
  • allow --set-auto with new composition axes
  • decide whether to break ties by the number of sites or the number of atoms

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