Error when cutoff option enabled

[omidshy]

Hi,
I get the following error when running the mddf function with usecutoff=true option:

ERROR: LoadError: TaskFailedException

    nested task error: type MinimumDistance has no field dmin_mol
    Stacktrace:
     [1] getproperty
       @ ./Base.jl:37 [inlined]
     [2] inbulk
       @ ~/.julia/packages/ComplexMixtures/Jm0qC/src/mddf.jl:55 [inlined]
     [3] mddf_frame!(R::Result, system::CellListMap.PeriodicSystems.PeriodicSystem2{:list, Vector{StaticArraysCore.SVector{3, Float64}}, Vector{ComplexMixtures.MinimumDistance}, CellListMap.Box{CellListMap.OrthorhombicCell, 3, Float64, Float64, 9, Float64}, CellListMap.CellListPair{Vector{StaticArraysCore.SVector{3, Float64}}, 3, Float64, CellListMap.NotSwapped}, CellListMap.AuxThreaded{3, Float64}}, buff::ComplexMixtures.Buffer, options::Options, frame_weight::Float64, RNG::RandomNumbers.Xorshifts.Xoroshiro128Plus)
       @ ComplexMixtures ~/.julia/packages/ComplexMixtures/Jm0qC/src/mddf.jl:296
     [4] macro expansion
       @ ~/.julia/packages/ComplexMixtures/Jm0qC/src/mddf.jl:212 [inlined]
     [5] (::ComplexMixtures.var"#138#threadsfor_fun#83"{ComplexMixtures.var"#138#threadsfor_fun#78#84"{Bool, ComplexMixtures.ChemFile{StaticArraysCore.SVector{3, Float64}}, Options, ReentrantLock, StepRange{Int64, Int64}, Vector{ComplexMixtures.Buffer}, Vector{CellListMap.PeriodicSystems.PeriodicSystem2{:list, Vector{StaticArraysCore.SVector{3, Float64}}, Vector{ComplexMixtures.MinimumDistance}, CellListMap.Box{CellListMap.OrthorhombicCell, 3, Float64, Float64, 9, Float64}, CellListMap.CellListPair{Vector{StaticArraysCore.SVector{3, Float64}}, 3, Float64, CellListMap.NotSwapped}, CellListMap.AuxThreaded{3, Float64}}}, Vector{Result}, Result, RandomNumbers.Xorshifts.Xoroshiro128Plus, ChunkSplitters.Enumerate{ChunkSplitters.Chunk{UnitRange{Int64}, ChunkSplitters.FixedCount}}}})(tid::Int64; onethread::Bool)
       @ ComplexMixtures ./threadingconstructs.jl:163
     [6] #138#threadsfor_fun
       @ ./threadingconstructs.jl:130 [inlined]
     [7] (::Base.Threads.var"#1#2"{ComplexMixtures.var"#138#threadsfor_fun#83"{ComplexMixtures.var"#138#threadsfor_fun#78#84"{Bool, ComplexMixtures.ChemFile{StaticArraysCore.SVector{3, Float64}}, Options, ReentrantLock, StepRange{Int64, Int64}, Vector{ComplexMixtures.Buffer}, Vector{CellListMap.PeriodicSystems.PeriodicSystem2{:list, Vector{StaticArraysCore.SVector{3, Float64}}, Vector{ComplexMixtures.MinimumDistance}, CellListMap.Box{CellListMap.OrthorhombicCell, 3, Float64, Float64, 9, Float64}, CellListMap.CellListPair{Vector{StaticArraysCore.SVector{3, Float64}}, 3, Float64, CellListMap.NotSwapped}, CellListMap.AuxThreaded{3, Float64}}}, Vector{Result}, Result, RandomNumbers.Xorshifts.Xoroshiro128Plus, ChunkSplitters.Enumerate{ChunkSplitters.Chunk{UnitRange{Int64}, ChunkSplitters.FixedCount}}}}, Int64})()
       @ Base.Threads ./threadingconstructs.jl:108
Stacktrace:
 [1] threading_run(fun::ComplexMixtures.var"#138#threadsfor_fun#83"{ComplexMixtures.var"#138#threadsfor_fun#78#84"{Bool, ComplexMixtures.ChemFile{StaticArraysCore.SVector{3, Float64}}, Options, ReentrantLock, StepRange{Int64, Int64}, Vector{ComplexMixtures.Buffer}, Vector{CellListMap.PeriodicSystems.PeriodicSystem2{:list, Vector{StaticArraysCore.SVector{3, Float64}}, Vector{ComplexMixtures.MinimumDistance}, CellListMap.Box{CellListMap.OrthorhombicCell, 3, Float64, Float64, 9, Float64}, CellListMap.CellListPair{Vector{StaticArraysCore.SVector{3, Float64}}, 3, Float64, CellListMap.NotSwapped}, CellListMap.AuxThreaded{3, Float64}}}, Vector{Result}, Result, RandomNumbers.Xorshifts.Xoroshiro128Plus, ChunkSplitters.Enumerate{ChunkSplitters.Chunk{UnitRange{Int64}, ChunkSplitters.FixedCount}}}}, static::Bool)
   @ Base.Threads ./threadingconstructs.jl:120
 [2] macro expansion
   @ ./threadingconstructs.jl:168 [inlined]
 [3] mddf(trajectory::ComplexMixtures.ChemFile{StaticArraysCore.SVector{3, Float64}}, options::Options; frame_weights::Vector{Float64}, coordination_number_only::Bool)
   @ ComplexMixtures ~/.julia/packages/ComplexMixtures/Jm0qC/src/mddf.jl:168
 [4] mddf
   @ ~/.julia/packages/ComplexMixtures/Jm0qC/src/mddf.jl:117 [inlined]
 [5] myfunction()
   @ Main ~/Desktop/work/mddf.jl:38
 [6] top-level scope
   @ ~/Desktop/work/mddf.jl:111

[lmiq]

Thanks for reporting!

This is fixed in version 2.0.6 which will be released at any moment.