fix: reject aliased cell-list layouts

[galjos]

Summary

• Add a runtime guard that rejects cell-list configurations where periodic neighbor offsets can alias the same cell.
• Add a regression test for the invalid 2-cell layout.
• Update the cell-list setup fixture to use a valid box/cutoff/cell-count combination.

Root cause

The half-neighbor cell-list stencil assumes enough cells per dimension to represent each neighbor offset without wrapping onto already represented cells. If nCells < 2 * nNeighbourCells + 1, periodic wrapping can alias offsets and make the neighbor list mathematically invalid.

Validation

• cmake --build build-stochastic-rescale-ci --target testCelllist testCelllistSetup --parallel 4
• ctest --test-dir build-stochastic-rescale-ci -R '^(testCelllist|testCelllistSetup)$' --output-on-failure

Reference

• LAMMPS developer docs on half neighbor-list bin stencils: https://docs.lammps.org/Developer_par_neigh.html

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 88.13%. Comparing base (1d02915) to head (e4b5c19).

Additional details and impacted files

@@           Coverage Diff           @@
##              dev     #274   +/-   ##
=======================================
  Coverage   88.12%   88.13%           
=======================================
  Files         283      283           
  Lines       10874    10879    +5     
  Branches     3376     3379    +3     
=======================================
+ Hits         9583     9588    +5     
  Misses       1251     1251           
  Partials       40       40           

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[pq-perf-bot]

⚡ Performance (instruction count) — ✅ no regressions

per-benchmark breakdown

benchmark	base Ir	PR Ir	Δ
bondedForces	41.46M	41.46M	-0.00%	✅
boxTransforms	10.67M	10.67M	+0.00%	✅
constraints	11.38M	11.38M	+0.00%	✅
coulombKernel	5.80M	5.80M	+0.00%	✅
forceKernel	15.33M	15.33M	-0.00%	✅
integrator	32.17M	32.17M	+0.00%	✅
kinetics	9.53M	9.53M	+0.00%	✅
linearAlgebra	2.08M	2.08M	+0.00%	✅
nonCoulombPairs	5.48M	5.48M	-0.00%	✅
shiftVector	5.81M	5.81M	+0.00%	✅
virial	11.63M	11.63M	+0.00%	✅

_{Deterministic callgrind instruction counts vs the base branch; gated at ±2%. Not wall-clock.}

[ape33]

please make the error message more expressive:
add the corresponding dimension (i=0 -> x, i=1 -> y, i=2 -> z) which throws the error
and also add the possible solutions to the error in the error message, i.e. decreasing the coulomb radius cutoff and/or increasing the number of cells in the cell list approach