Fix bugs with constrained GeomOpt & FixSymmetry#552

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PascalSalzbrenner wants to merge 7 commits intoTorchSim:mainfrom

PascalSalzbrenner:cell-opt-symmetry

Commits on Apr 23, 2026

FIx bugs with constrained optimisation (various missing updates / inconsistencies with atom positions when cell is adjusted, eg due to symmetry)
Pascal Salzbrenner
committed

Commits on Apr 24, 2026

Remove max_strain clamping which was hindering / preventing full relaxation with FixSymmetry
Pascal Salzbrenner
committed
Merge branch 'main' into cell-opt-symmetry
Pascal Salzbrenner
committed
Add tests for found bugs / new additions
Pascal Salzbrenner
committed
Remove references to reference_cells
Pascal Salzbrenner
committed
Apply TorchSim formatting with pre-commit checks

Pascal Salzbrenner
and
Copilot
committed

Commits on Apr 28, 2026

Docstring cleanup
Pascal Salzbrenner
committed