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add check for wall solvers when particle centers fall outside the wall - #85

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RaulPPelaez merged 2 commits into
mainfrom
wall_particle_error
Aug 18, 2026
Merged

add check for wall solvers when particle centers fall outside the wall#85
RaulPPelaez merged 2 commits into
mainfrom
wall_particle_error

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@rykerfish

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I think the most common issue I see when people message me is Lanczos being unclear when a particle goes through a wall since sqrtMdotW reports Lanczos as having NANs in the result.

This adds a check when positions are set in NBody and DPStokes to make sure the center of the particle is on the correct side of the wall. I also moved some logic in NBody from MDot to set positions to save a tiny bit of calculation (and since it seemed more logical).

@rykerfish
rykerfish requested a review from RaulPPelaez August 14, 2026 23:41
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Linter reported no issues

All Python files are correctly formatted with Black.

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Linter reported no issues

All C/C++ files are correctly formatted with clang-format.

@RaulPPelaez

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No idea about this error:

FAILED tests/test_fluctuation_dissipation.py::test_fluctuation_dissipation_linear_displacements[1-0.95-SelfMobility-periodicity0] - TypeError: Iterator operand 1 dtype could not be cast from dtype('complex128') to dtype('float64') according to the rule 'safe'

…x type causing a later function to fail. eigh explicitly ignores the imaginary parts of eigenvalues
@rykerfish

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@RaulPPelaez looks good now, just some weird type error from a change in numpy and/or scipy

@RaulPPelaez
RaulPPelaez merged commit 8053769 into main Aug 18, 2026
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@RaulPPelaez
RaulPPelaez deleted the wall_particle_error branch August 18, 2026 09:31
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2 participants