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Crash when spin-dependent occupation for atom specified with non-spin polarised calculation #381

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Crash when spin-dependent occupation for atom specified with non-spin polarised calculation#381
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davidbowler
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area: main-sourceRelating to the src/ directory (main Conquest source code)improves: stabilityFix or enhance issues with stability or robustnesspriority: minortime: hourstype: bug
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Release v1.4
@davidbowler

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@davidbowler
davidbowler
opened on Nov 25, 2024

If a non-spin-polarized calculation is specified and the Atom.SpinNeUp and Atom.SpinNeDn parameters are set, the code crashes (it should just ignore the parameters).

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area: main-sourceRelating to the src/ directory (main Conquest source code)improves: stabilityFix or enhance issues with stability or robustnesspriority: minortime: hourstype: bug

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