20919421723
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Ran 12 Jan 2026 12:31PM UTC

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Build # 20919421723

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push

github

Committed by

bjmorgan

Commit Message

Fix numerical instability in charge state concentration scaling (#53)

When a DefectSpecies has a fixed total concentration, the charge state
concentrations are scaled to sum to that total. The previous
implementation could produce NaN when individual concentrations
underflowed to zero (0 * inf = nan).

Replaced with logsumexp-based calculation that computes proportions
directly in log space, which is numerically stable at all Fermi
energies.

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