commit 731aa244ff9ecdb1055fb62f184b17c1c1ec446a · pyrox.dev/nixpkgs

+20 -14

pkgs/by-name/oc/octopus/package.nix

···

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       assert (!blas.isILP64) && (!lapack.isILP64);

     

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       assert (blas.isILP64 == arpack.isILP64);

     

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       -
       stdenv.mkDerivation rec {

     

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       +
       stdenv.mkDerivation (finalAttrs: {

     

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         pname = "octopus";

     

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       -
         version = "16.0";

     

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       +
         version = "16.2";

     

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         src = fetchFromGitLab {

     

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           owner = "octopus-code";

     

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           repo = "octopus";

     

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       -
           rev = version;

     

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       -
           hash = "sha256-sByiRTgAntJtSeL4h+49Mi9Rcxw2wK/BvXvsePa77HE=";

     

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       +
           tag = finalAttrs.version;

     

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       +
           hash = "sha256-L97igB+bdZ19zpbffHi8DVSJXKtUyDqauUB+l5zzFwQ=";

     

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         };

     

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       -
         patches = [

     

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           # Discover all MPI languages components to avoid scalpack discovery failure

     

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       -
           ./scalapack-mpi-alias.patch

     

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       +
         outputs = [

     

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       +
           "out"

     

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       +
           "dev"

     

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       +
           "testsuite"

     

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         ];

     

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         nativeBuildInputs = [

     
···

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           (lib.cmakeBool "OCTOPUS_MPI" enableMpi)

     

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           (lib.cmakeBool "OCTOPUS_ScaLAPACK" enableMpi)

     

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           (lib.cmakeBool "OCTOPUS_OpenMP" true)

     

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       +
           (lib.cmakeBool "OCTOPUS_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))

     

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         ];

     

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       -
         nativeCheckInputs = lib.optional.enableMpi mpi;

     

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       -
         doCheck = false;

     

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       -
         checkTarget = "check-short";

     

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       +
         nativeCheckInputs = lib.optional enableMpi mpi;

     

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       +
         doCheck = false; # requires installed data

     

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         postPatch = ''

     

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           patchShebangs ./

     
···

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         postConfigure = ''

     

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           patchShebangs testsuite/oct-run_testsuite.sh

     

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       +
         '';

     

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       +
       

     

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       +
         postInstall = ''

     

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       +
           mkdir -p $testsuite

     

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       +
           moveToOutput share/octopus/testsuite $testsuite

     

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         '';

     

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         enableParallelBuilding = true;

     

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         passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };

     

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       -
         meta = with lib; {

     

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       +
         meta = {

     

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           description = "Real-space time dependent density-functional theory code";

     

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           homepage = "https://octopus-code.org";

     

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       -
           maintainers = with maintainers; [ markuskowa ];

     

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       -
           license = with licenses; [

     

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       +
           maintainers = with lib.maintainers; [ markuskowa ];

     

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       +
           license = with lib.licenses; [

     

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             gpl2Only

     

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             asl20

     

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             lgpl3Plus

     
···

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           ];

     

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           platforms = [ "x86_64-linux" ];

     

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         };

     

       111
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       -
       }

     

       117
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       +
       })

-13

pkgs/by-name/oc/octopus/scalapack-mpi-alias.patch

···

       1
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       -
       diff --git a/CMakeLists.txt b/CMakeLists.txt

     

       2
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       index 70d89efb5e..47ba750d7a 100644

     

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       --- a/CMakeLists.txt

     

       4
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       +++ b/CMakeLists.txt

     

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       @@ -131,7 +131,7 @@ set(Octopus_ext_libs)

     

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        find_package(GSL)

     

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       -
        if (OCTOPUS_MPI)

     

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       -
        	set(MPI_DETERMINE_LIBRARY_VERSION ON)

     

       9
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       -
       -	find_package(MPI 3 COMPONENTS Fortran)

     

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       +	find_package(MPI 3)

     

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       -
        	# Further set MKL variables

     

       12
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       -
        	if (MPI_Fortran_LIBRARY_VERSION_STRING MATCHES Intel)

     

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       -
        		set(MKL_MPI intelmpi CACHE STRING "Octopus: Overloaded")