commit 5ecc399b620cbaff65b8ee34457ef0230a2a14fb · pyrox.dev/nixpkgs

+11 -8
pkgs/development/python-modules/mdtraj/default.nix
···

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         fetchpatch,

     

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         llvmPackages,

     

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       8
        
         zlib,

     

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       9
       -
         cython_0,

     

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       10
       -
         oldest-supported-numpy,

     

       9
       9
       +
         cython,

     

       10
       10
       +
         numpy,

     

       11
       11
        
         setuptools,

     

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       +
         versioneer,

     

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         wheel,

     

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         astunparse,

     

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       -
         numpy,

     

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       +
         netcdf4,

     

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         packaging,

     

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         pyparsing,

     

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         scipy,

     
···

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       buildPythonPackage rec {

     

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         pname = "mdtraj";

     

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       -
         version = "1.10.0";

     

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       +
         version = "1.10.2";

     

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         pyproject = true;

     

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         src = fetchFromGitHub {

     

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           owner = "mdtraj";

     

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           repo = "mdtraj";

     

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           tag = version;

     

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       -
           hash = "sha256-hNv/humEZOX4W7cOlJSAodk9pIi18//YJNSWNiEFiVg=";

     

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       +
           hash = "sha256-0hSMKrY3p29IUmMuLsNUK4s/AM5zCzAh6Udg/xbeky0=";

     

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         };

     

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         patches = [

     
···

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         ];

     

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         build-system = [

     

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       -
           cython_0

     

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       52
       -
           oldest-supported-numpy

     

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       52
       +
           cython

     

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       53
       +
           numpy

     

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       54
        
           setuptools

     

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       +
           versioneer

     

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           wheel

     

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         ];

     

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         buildInputs = [ zlib ] ++ lib.optionals stdenv.cc.isClang [ llvmPackages.openmp ];

     

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         dependencies = [

     

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       -
           astunparse

     

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       +
           netcdf4

     

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           numpy

     

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           packaging

     

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           pyparsing

     
···

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           # require network access

     

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           "test_pdb_from_url"

     

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           "test_1vii_url_and_gz"

     

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       +
           "test_3"

     

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           # fail due to data race

     

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           "test_read_atomindices_1"