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Multivariate Gaussian Direct Coupling Analysis for residue contact prediction in protein families - Julia module

License: Other

Julia 100.00%
julia predicted-contacts protein-contact-prediction direct-coupling-analysis bioinformatics

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gaussdca.jl's Issues

isreadable is deprecated in Julia 0.5

This is the warning:

WARNING: isreadable is deprecated as it implied that the file would actually be readable by the user; consider using `isfile` instead. see also the system man page for `access`
 in depwarn(::String, ::Symbol) at ./deprecated.jl:64
 in isreadable at ./deprecated.jl:166 [inlined]
 in isreadable at ./deprecated.jl:162 [inlined]
 in check_arguments(::String, ::Float64, ::Symbol, ::Float64, ::Symbol, ::Int64) at /home/dzea/.julia/v0.5/GaussDCA/src/GaussDCA.jl:78
 in #gDCA#1(::Float64, ::Symbol, ::Float64, ::Symbol, ::Int64, ::Bool, ::Function, ::String) at /home/dzea/.julia/v0.5/GaussDCA/src/GaussDCA.jl:30
 in gDCA(::String) at /home/dzea/.julia/v0.5/GaussDCA/src/GaussDCA.jl:30

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Unit test failure

Description

Unit testing of the package fails. Whereas the first part of the test1 unit gives an unexpected result (0.8330339 vs. 0.3001522), all other invocations of gDCA fail with an error:

ERROR: PosDefException: matrix is not positive definite; Cholesky factorization failed.

To Reproduce

Enter pkg mode by pressing ]

(v1.1) pkg> test GaussDCA

Output:

   Testing GaussDCA
 Resolving package versions...
    Status `/tmp/tmpAji1Kz/Manifest.toml`
  [34da2185] Compat v2.1.0
  [a0c94c4b] FastaIO v0.5.0
  [92fee26a] GZip v0.5.0
  [92cae0f8] GaussDCA v0.0.0 [`~/.julia/dev/GaussDCA`]
  [2a0f44e3] Base64  [`@stdlib/Base64`]
  [ade2ca70] Dates  [`@stdlib/Dates`]
  [8bb1440f] DelimitedFiles  [`@stdlib/DelimitedFiles`]
  [8ba89e20] Distributed  [`@stdlib/Distributed`]
  [b77e0a4c] InteractiveUtils  [`@stdlib/InteractiveUtils`]
  [76f85450] LibGit2  [`@stdlib/LibGit2`]
  [8f399da3] Libdl  [`@stdlib/Libdl`]
  [37e2e46d] LinearAlgebra  [`@stdlib/LinearAlgebra`]
  [56ddb016] Logging  [`@stdlib/Logging`]
  [d6f4376e] Markdown  [`@stdlib/Markdown`]
  [a63ad114] Mmap  [`@stdlib/Mmap`]
  [44cfe95a] Pkg  [`@stdlib/Pkg`]
  [de0858da] Printf  [`@stdlib/Printf`]
  [3fa0cd96] REPL  [`@stdlib/REPL`]
  [9a3f8284] Random  [`@stdlib/Random`]
  [ea8e919c] SHA  [`@stdlib/SHA`]
  [9e88b42a] Serialization  [`@stdlib/Serialization`]
  [1a1011a3] SharedArrays  [`@stdlib/SharedArrays`]
  [6462fe0b] Sockets  [`@stdlib/Sockets`]
  [2f01184e] SparseArrays  [`@stdlib/SparseArrays`]
  [10745b16] Statistics  [`@stdlib/Statistics`]
  [8dfed614] Test  [`@stdlib/Test`]
  [cf7118a7] UUIDs  [`@stdlib/UUIDs`]
  [4ec0a83e] Unicode  [`@stdlib/Unicode`]
[ Info: Running Main.GaussDCATests.test1
theta = 0.3633365278439081 threshold = 19.0
M = 106 N = 53 Meff = 91.99999999999997
Test Failed at ~/.julia/dev/GaussDCA/test/runtests.jl:51
  Expression: d1[k] ≈ d2[k]
   Evaluated: 0.8330339 ≈ 0.3001522
ERROR: LoadError: There was an error during testing
in expression starting at ~/.julia/dev/GaussDCA/test/runtests.jl:93
ERROR: Package GaussDCA errored during testing

Since not all tests are executed, I run the other two individually:

julia> test2()
removing duplicate sequences... done: 97 -> 94
theta = 0.3681218129968263 threshold = 147.0
M = 94 N = 400 Meff = 25.8138802992673
ERROR: PosDefException: matrix is not positive definite; Cholesky factorization failed.
Stacktrace:
 [1] checkpositivedefinite at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/factorization.jl:11 [inlined]
 [2] #cholesky!#96(::Bool, ::Function, ::LinearAlgebra.Hermitian{Float64,Array{Float64,2}}, ::Val{false}) at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/cholesky.jl:153
 [3] #cholesky! at ./none:0 [inlined]
 [4] #cholesky!#97(::Bool, ::Function, ::Array{Float64,2}, ::Val{false}) at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/cholesky.jl:185
 [5] #cholesky! at ./none:0 [inlined] (repeats 2 times)
 [6] #cholesky#101 at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/cholesky.jl:275 [inlined]
 [7] cholesky at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/cholesky.jl:275 [inlined] (repeats 2 times)
 [8] #gDCA#1(::Float64, ::Symbol, ::Float64, ::Symbol, ::Int64, ::Bool, ::Function, ::String) at ~/.julia/dev/GaussDCA/src/GaussDCA.jl:48
 [9] (::getfield(GaussDCA, Symbol("#kw##gDCA")))(::NamedTuple{(:pseudocount, :score, :remove_dups),Tuple{Float64,Symbol,Bool}}, ::typeof(gDCA), ::String) at ./none:0
 [10] test2() at ./REPL[57]:2
 [11] top-level scope at none:0
julia> test3()
removing duplicate sequences... done: 106 -> 98
GaussDCA: using slower fallbacks
theta = 0.3626005800258088 threshold = 19.0
M = 98 N = 53 Meff = 92.0
ERROR: PosDefException: matrix is not positive definite; Cholesky factorization failed.
Stacktrace:
 [1] checkpositivedefinite at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/factorization.jl:11 [inlined]
 [2] #cholesky!#96(::Bool, ::Function, ::LinearAlgebra.Hermitian{Float64,Array{Float64,2}}, ::Val{false}) at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/cholesky.jl:153
 [3] #cholesky! at ./none:0 [inlined]
 [4] #cholesky!#97(::Bool, ::Function, ::Array{Float64,2}, ::Val{false}) at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/cholesky.jl:185
 [5] #cholesky! at ./none:0 [inlined] (repeats 2 times)
 [6] #cholesky#101 at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/cholesky.jl:275 [inlined]
 [7] cholesky at /build/julia/src/julia-1.1.1/usr/share/julia/stdlib/v1.1/LinearAlgebra/src/cholesky.jl:275 [inlined] (repeats 2 times)
 [8] #gDCA#1(::Float64, ::Symbol, ::Float64, ::Symbol, ::Int64, ::Bool, ::Function, ::String) at /home/macpasz/.julia/dev/GaussDCA/src/GaussDCA.jl:48
 [9] #gDCA at ./none:0 [inlined]
 [10] test3() at ./REPL[59]:3
 [11] top-level scope at none:0

I am using Julia 1.1.1 with OpenBLAS 0.3.6

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