commit 731aa244ff9ecdb1055fb62f184b17c1c1ec446a · pyrox.dev/nixpkgs

+20 -14

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

···

       29
        
       assert (!blas.isILP64) && (!lapack.isILP64);

     

       30
        
       assert (blas.isILP64 == arpack.isILP64);

     

       31
        
       

     

       32
       -
       stdenv.mkDerivation rec {

     

       33
        
         pname = "octopus";

     

       34
       -
         version = "16.0";

     

       35
        
       

     

       36
        
         src = fetchFromGitLab {

     

       37
        
           owner = "octopus-code";

     

       38
        
           repo = "octopus";

     

       39
       -
           rev = version;

     

       40
       -
           hash = "sha256-sByiRTgAntJtSeL4h+49Mi9Rcxw2wK/BvXvsePa77HE=";

     

       41
        
         };

     

       42
        
       

     

       43
       -
         patches = [

     

       44
       -
           # Discover all MPI languages components to avoid scalpack discovery failure

     

       45
       -
           ./scalapack-mpi-alias.patch

     

       0
        
       
     

       46
        
         ];

     

       47
        
       

     

       48
        
         nativeBuildInputs = [

     
···

       78
        
           (lib.cmakeBool "OCTOPUS_MPI" enableMpi)

     

       79
        
           (lib.cmakeBool "OCTOPUS_ScaLAPACK" enableMpi)

     

       80
        
           (lib.cmakeBool "OCTOPUS_OpenMP" true)

     

       0
        
       
     

       81
        
         ];

     

       82
        
       

     

       83
       -
         nativeCheckInputs = lib.optional.enableMpi mpi;

     

       84
       -
         doCheck = false;

     

       85
       -
         checkTarget = "check-short";

     

       86
        
       

     

       87
        
         postPatch = ''

     

       88
        
           patchShebangs ./

     
···

       90
        
       

     

       91
        
         postConfigure = ''

     

       92
        
           patchShebangs testsuite/oct-run_testsuite.sh

     

       0
        
       
     

       0
        
       
     

       0
        
       
     

       0
        
       
     

       0
        
       
     

       93
        
         '';

     

       94
        
       

     

       95
        
         enableParallelBuilding = true;

     

       96
        
       

     

       97
        
         passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };

     

       98
        
       

     

       99
       -
         meta = with lib; {

     

       100
        
           description = "Real-space time dependent density-functional theory code";

     

       101
        
           homepage = "https://octopus-code.org";

     

       102
       -
           maintainers = with maintainers; [ markuskowa ];

     

       103
       -
           license = with licenses; [

     

       104
        
             gpl2Only

     

       105
        
             asl20

     

       106
        
             lgpl3Plus

     
···

       108
        
           ];

     

       109
        
           platforms = [ "x86_64-linux" ];

     

       110
        
         };

     

       111
       -
       }

···

       29
        
       assert (!blas.isILP64) && (!lapack.isILP64);

     

       30
        
       assert (blas.isILP64 == arpack.isILP64);

     

       31
        
       

     

       32
       +
       stdenv.mkDerivation (finalAttrs: {

     

       33
        
         pname = "octopus";

     

       34
       +
         version = "16.2";

     

       35
        
       

     

       36
        
         src = fetchFromGitLab {

     

       37
        
           owner = "octopus-code";

     

       38
        
           repo = "octopus";

     

       39
       +
           tag = finalAttrs.version;

     

       40
       +
           hash = "sha256-L97igB+bdZ19zpbffHi8DVSJXKtUyDqauUB+l5zzFwQ=";

     

       41
        
         };

     

       42
        
       

     

       43
       +
         outputs = [

     

       44
       +
           "out"

     

       45
       +
           "dev"

     

       46
       +
           "testsuite"

     

       47
        
         ];

     

       48
        
       

     

       49
        
         nativeBuildInputs = [

     
···

       79
        
           (lib.cmakeBool "OCTOPUS_MPI" enableMpi)

     

       80
        
           (lib.cmakeBool "OCTOPUS_ScaLAPACK" enableMpi)

     

       81
        
           (lib.cmakeBool "OCTOPUS_OpenMP" true)

     

       82
       +
           (lib.cmakeBool "OCTOPUS_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))

     

       83
        
         ];

     

       84
        
       

     

       85
       +
         nativeCheckInputs = lib.optional enableMpi mpi;

     

       86
       +
         doCheck = false; # requires installed data

     

       0
        
       
     

       87
        
       

     

       88
        
         postPatch = ''

     

       89
        
           patchShebangs ./

     
···

       91
        
       

     

       92
        
         postConfigure = ''

     

       93
        
           patchShebangs testsuite/oct-run_testsuite.sh

     

       94
       +
         '';

     

       95
       +
       

     

       96
       +
         postInstall = ''

     

       97
       +
           mkdir -p $testsuite

     

       98
       +
           moveToOutput share/octopus/testsuite $testsuite

     

       99
        
         '';

     

       100
        
       

     

       101
        
         enableParallelBuilding = true;

     

       102
        
       

     

       103
        
         passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };

     

       104
        
       

     

       105
       +
         meta = {

     

       106
        
           description = "Real-space time dependent density-functional theory code";

     

       107
        
           homepage = "https://octopus-code.org";

     

       108
       +
           maintainers = with lib.maintainers; [ markuskowa ];

     

       109
       +
           license = with lib.licenses; [

     

       110
        
             gpl2Only

     

       111
        
             asl20

     

       112
        
             lgpl3Plus

     
···

       114
        
           ];

     

       115
        
           platforms = [ "x86_64-linux" ];

     

       116
        
         };

     

       117
       +
       })

-13

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

···

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

     

       2
       -
       index 70d89efb5e..47ba750d7a 100644

     

       3
       -
       --- a/CMakeLists.txt

     

       4
       -
       +++ b/CMakeLists.txt

     

       5
       -
       @@ -131,7 +131,7 @@ set(Octopus_ext_libs)

     

       6
       -
        find_package(GSL)

     

       7
       -
        if (OCTOPUS_MPI)

     

       8
       -
        	set(MPI_DETERMINE_LIBRARY_VERSION ON)

     

       9
       -
       -	find_package(MPI 3 COMPONENTS Fortran)

     

       10
       -
       +	find_package(MPI 3)

     

       11
       -
        	# Further set MKL variables

     

       12
       -
        	if (MPI_Fortran_LIBRARY_VERSION_STRING MATCHES Intel)

     

       13
       -
        		set(MKL_MPI intelmpi CACHE STRING "Octopus: Overloaded")