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

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xivh wants to merge 1 commit into prisms-center:1.X from xivh:ref_fix

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xivh commented Jul 26, 2023 •

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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


          select the lowest energy config at a given composition

cc0fb8b

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