8000 Add constraints for geometry optimisation · Issue #548 · stfc/janus-core · GitHub
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Add constraints for geometry optimisation #548
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Add constraints for geometry optimisation#548
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enhancementNew/improved feature or request
@ElliottKasoar

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@ElliottKasoar
ElliottKasoar
opened on May 19, 2025

Separating from #311, which hopefully is resolved in a more limited sense through #546.

See also PR with initial work on implementation: #313.

We may also consider allow this to be used in other calculations e.g. MD.

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