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🧪 O step in Ring Polymer Langevin unit test fails #369

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Alexsp32 opened this issue Feb 28, 2025 · 0 comments
Open

🧪 O step in Ring Polymer Langevin unit test fails #369

Alexsp32 opened this issue Feb 28, 2025 · 0 comments
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tests missing unit tests and test regressions

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@Alexsp32
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ThermalLangevin: Error During Test at /home/runner/work/NQCDynamics.jl/NQCDynamics.jl/test/Dynamics/rpmdef.jl:53
  Got exception outside of a @test
  ArgumentError: number of inner repetitions (1) cannot be less than number of dimensions of input array (2)
  Stacktrace:
    [1] check(arr::Matrix{Float64}, inner::Int64, outer::Nothing)
      @ Base._RepeatInnerOuter ./abstractarraymath.jl:446
    [2] repeat(arr::Matrix{Float64}; inner::Int64, outer::Nothing)
      @ Base._RepeatInnerOuter ./abstractarraymath.jl:400
    [3] repeat(A::Matrix{Float64}; inner::Int64, outer::Nothing)
      @ Base ./abstractarraymath.jl:394
    [4] step_O!(friction::NQCDynamics.DynamicsMethods.IntegrationAlgorithms.LangevinCache

This may be a left-over from #349 which wasn't properly tested. Maybe need to define a behaviour for temperature in Ring-polymer simulations where vectorisation of temperature is currently unsupported.

@Alexsp32 Alexsp32 added the tests missing unit tests and test regressions label Feb 28, 2025
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