commit 093f00376ea2af36aa7acb3db336efc7364ad53e · pyrox.dev/nixpkgs

+213

pkgs/applications/science/chemistry/cp2k/default.nix

···

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       {

     

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       +
         lib,

     

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       +
         stdenv,

     

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       4
       +
         fetchFromGitHub,

     

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       +
         mpiCheckPhaseHook,

     

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       +
         cmake,

     

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       +
         python3,

     

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       +
         gfortran,

     

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       +
         blas,

     

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       +
         lapack,

     

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       +
         dbcsr,

     

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       +
         fftw,

     

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       +
         libint,

     

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       +
         libvori,

     

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       +
         libxc,

     

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       +
         dftd4,

     

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       +
         simple-dftd3,

     

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       +
         tblite,

     

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         mpi,

     

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         gsl,

     

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       +
         scalapack,

     

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       +
         makeWrapper,

     

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       +
         libxsmm,

     

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       +
         spglib,

     

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       +
         which,

     

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       +
         pkg-config,

     

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       +
         plumed,

     

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       +
         zlib,

     

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       +
         hdf5-fortran,

     

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       +
         sirius,

     

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         libvdwxc,

     

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       +
         spla,

     

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       +
         spfft,

     

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       +
         trexio,

     

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       +
         toml-f,

     

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       +
         greenx,

     

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       +
         gmp,

     

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       +
         enableElpa ? false,

     

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         elpa,

     

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         cudaPackages,

     

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         rocmPackages,

     

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         config,

     

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       +
         gpuBackend ? (

     

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           if config.cudaSupport then

     

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             "cuda"

     

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       +
           else if config.rocmSupport then

     

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             "rocm"

     

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           else

     

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             "none"

     

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         ),

     

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         # Change to a value suitable for your target GPU.

     

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         # see https://github.com/cp2k/cp2k/blob/master/CMakeLists.txt#L433

     

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         hipTarget ? "gfx908",

     

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         cudaTarget ? "80",

     

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       +
       }:

     

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       +
       

     

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       assert builtins.elem gpuBackend [

     

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         "none"

     

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         "cuda"

     

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         "rocm"

     

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       +
       ];

     

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       +
       

     

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       stdenv.mkDerivation rec {

     

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         pname = "cp2k";

     

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         version = "2025.2";

     

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       +
       

     

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         src = fetchFromGitHub {

     

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           owner = "cp2k";

     

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           repo = "cp2k";

     

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           rev = "v${version}";

     

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           hash = "sha256-vfl5rCoFeGtYuZ7LcsVsESjKxFbN5IYDvBSzOqsd64w=";

     

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       +
           fetchSubmodules = true;

     

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       +
         };

     

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       +
       

     

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         patches = [

     

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       +
           # Remove the build command line from the source.

     

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       +
           # This avoids dependencies to .dev inputs

     

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           ./remove-compiler-options.patch

     

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       +
       

     

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           # Fix pkg-config path generation

     

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           ./pkgconfig.patch

     

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         ];

     

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       +
       

     

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         nativeBuildInputs = [

     

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       +
           python3

     

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       +
           cmake

     

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       +
           which

     

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           makeWrapper

     

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           pkg-config

     

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         ]

     

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         ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;

     

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       +
       

     

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         buildInputs = [

     

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           gfortran

     

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           fftw

     

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       +
           gsl

     

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           libint

     

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       +
           libvori

     

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       +
           libxc

     

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           dftd4

     

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           simple-dftd3

     

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           tblite

     

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           libxsmm

     

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           mpi

     

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           spglib

     

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           scalapack

     

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       +
           blas

     

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       +
           lapack

     

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       +
           dbcsr

     

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           plumed

     

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       +
           zlib

     

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           hdf5-fortran

     

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           sirius

     

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           spla

     

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           spfft

     

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           libvdwxc

     

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           trexio

     

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           toml-f

     

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           greenx

     

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           gmp

     

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         ]

     

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         ++ lib.optional enableElpa elpa

     

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         ++ lib.optionals (gpuBackend == "cuda") [

     

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           cudaPackages.cuda_cudart

     

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           cudaPackages.libcublas

     

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           cudaPackages.cuda_nvrtc

     

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         ]

     

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       +
         ++ lib.optionals (gpuBackend == "rocm") [

     

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           rocmPackages.clr

     

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           rocmPackages.rocm-core

     

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           rocmPackages.hipblas

     

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           rocmPackages.hipfft

     

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           rocmPackages.rocblas

     

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         ];

     

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       +
       

     

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         propagatedBuildInputs = [ (lib.getBin mpi) ];

     

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         propagatedUserEnvPkgs = [ mpi ];

     

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       +
       

     

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         postPatch = ''

     

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           patchShebangs tools exts/dbcsr/tools/build_utils exts/dbcsr/.cp2k

     

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           substituteInPlace exts/build_dbcsr/Makefile \

     

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             --replace '/usr/bin/env python3' '${python3}/bin/python' \

     

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       +
             --replace 'SHELL = /bin/sh' 'SHELL = bash'

     

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         '';

     

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       +
       

     

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         cmakeFlags = [

     

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       +
           (lib.strings.cmakeBool "CP2K_USE_DFTD4" true)

     

       148
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       +
           (lib.strings.cmakeBool "CP2K_USE_TBLITE" true)

     

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       +
           (lib.strings.cmakeBool "CP2K_USE_FFTW3" true)

     

       150
       150
       +
           (lib.strings.cmakeBool "CP2K_USE_HDF5" true)

     

       151
       151
       +
           (lib.strings.cmakeBool "CP2K_USE_LIBINT2" true)

     

       152
       152
       +
           (lib.strings.cmakeBool "CP2K_USE_LIBXC" true)

     

       153
       153
       +
           (lib.strings.cmakeBool "CP2K_USE_MPI" true)

     

       154
       154
       +
           (lib.strings.cmakeBool "CP2K_USE_VORI" true)

     

       155
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       +
           (lib.strings.cmakeBool "CP2K_USE_TREXIO" true)

     

       156
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       +
           (lib.strings.cmakeBool "CP2K_USE_SPGLIB" true)

     

       157
       157
       +
           (lib.strings.cmakeBool "CP2K_USE_SPLA" true)

     

       158
       158
       +
           (lib.strings.cmakeBool "CP2K_USE_LIBXSMM" true)

     

       159
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       +
           (lib.strings.cmakeBool "CP2K_USE_SIRIUS" true)

     

       160
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       +
           (lib.strings.cmakeBool "CP2K_USE_LIBVDWXC" true)

     

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       +
           (lib.strings.cmakeBool "CP2K_USE_PLUMED" true)

     

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       162
       +
           (lib.strings.cmakeBool "CP2K_USE_GREENX" true)

     

       163
       163
       +
           (lib.strings.cmakeBool "CP2K_USE_ELPA" enableElpa)

     

       164
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       +
           (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))

     

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       +
         ]

     

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       +
         ++ lib.optionals (gpuBackend == "rocm") [

     

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       +
           (lib.strings.cmakeFeature "CP2K_USE_ACCEL" "HIP")

     

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       +
           (lib.strings.cmakeFeature "CMAKE_HIP_ARCHITECTURES" hipTarget)

     

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       +
         ]

     

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         ++ lib.optionals (gpuBackend == "cuda") [

     

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           (lib.strings.cmakeFeature "CP2K_USE_ACCEL" "CUDA")

     

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           (lib.strings.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" cudaTarget)

     

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       +
         ];

     

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       +
       

     

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         nativeCheckInputs = [

     

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           mpiCheckPhaseHook

     

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       +
         ];

     

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       +
       

     

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         passthru = {

     

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           inherit mpi;

     

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       +
         };

     

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       +
       

     

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         postInstall = ''

     

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           mkdir -p $out/share/cp2k

     

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           cp -r ../data/* $out/share/cp2k

     

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       +
       

     

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           for i in $out/bin/*; do

     

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             wrapProgram $i \

     

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               --set-default CP2K_DATA_DIR $out/share/cp2k \

     

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               --set-default OMP_NUM_THREADS 1

     

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           done

     

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         '';

     

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       +
       

     

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         doInstallCheck = gpuBackend == "none";

     

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       +
       

     

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         installCheckPhase = ''

     

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           runHook preInstallCheck

     

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       +
       

     

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           for TEST in $out/bin/{dbt_tas,dbt,libcp2k,parallel_rng_types,gx_ac}_unittest.psmp; do

     

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             mpirun -n 2 $TEST

     

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           done

     

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       +
       

     

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           runHook postInstallCheck

     

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         '';

     

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       +
       

     

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         meta = {

     

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       +
           description = "Quantum chemistry and solid state physics program";

     

       208
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       +
           homepage = "https://www.cp2k.org";

     

       209
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       +
           license = lib.licenses.gpl2Plus;

     

       210
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       +
           maintainers = [ lib.maintainers.sheepforce ];

     

       211
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       +
           platforms = [ "x86_64-linux" ];

     

       212
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       +
         };

     

       213
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       +
       }

+14

pkgs/applications/science/chemistry/cp2k/pkgconfig.patch

···

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       diff --git a/cmake/libcp2k.pc.in b/cmake/libcp2k.pc.in

     

       2
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       index 618af55e28..8d08a51a0c 100644

     

       3
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       +
       --- a/cmake/libcp2k.pc.in

     

       4
       4
       +
       +++ b/cmake/libcp2k.pc.in

     

       5
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       +
       @@ -1,7 +1,7 @@

     

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        prefix="@CMAKE_INSTALL_PREFIX@"

     

       7
       7
       +
        exec_prefix="${prefix}"

     

       8
       8
       +
       -libdir="${prefix}/@CMAKE_INSTALL_LIBDIR@"

     

       9
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       +
       -includedir="${prefix}/@CMAKE_INSTALL_INCLUDEDIR@"

     

       10
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       +
       +libdir=CMAKE_INSTALL_FULL_LIBDIR@"

     

       11
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       +
       +includedir="@CMAKE_INSTALL_FULL_INCLUDEDIR@"

     

       12
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       +
        

     

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        Name: @PROJECT_NAME@

     

       14
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       +
        Description: @CMAKE_PROJECT_DESCRIPTION@

-270

pkgs/by-name/cp/cp2k/package.nix

···

       1
       1
       -
       {

     

       2
       2
       -
         lib,

     

       3
       3
       -
         stdenv,

     

       4
       4
       -
         fetchFromGitHub,

     

       5
       5
       -
         mpiCheckPhaseHook,

     

       6
       6
       -
         python3,

     

       7
       7
       -
         gfortran,

     

       8
       8
       -
         blas,

     

       9
       9
       -
         lapack,

     

       10
       10
       -
         fftw,

     

       11
       11
       -
         libint,

     

       12
       12
       -
         libvori,

     

       13
       13
       -
         libxc,

     

       14
       14
       -
         dftd4,

     

       15
       15
       -
         mctc-lib,

     

       16
       16
       -
         mstore,

     

       17
       17
       -
         multicharge,

     

       18
       18
       -
         mpi,

     

       19
       19
       -
         gsl,

     

       20
       20
       -
         scalapack,

     

       21
       21
       -
         makeWrapper,

     

       22
       22
       -
         libxsmm,

     

       23
       23
       -
         spglib,

     

       24
       24
       -
         which,

     

       25
       25
       -
         pkg-config,

     

       26
       26
       -
         plumed,

     

       27
       27
       -
         zlib,

     

       28
       28
       -
         hdf5-fortran,

     

       29
       29
       -
         sirius,

     

       30
       30
       -
         libvdwxc,

     

       31
       31
       -
         spla,

     

       32
       32
       -
         spfft,

     

       33
       33
       -
         enableElpa ? false,

     

       34
       34
       -
         elpa,

     

       35
       35
       -
         cudaPackages,

     

       36
       36
       -
         rocmPackages,

     

       37
       37
       -
         config,

     

       38
       38
       -
         gpuBackend ? (

     

       39
       39
       -
           if config.cudaSupport then

     

       40
       40
       -
             "cuda"

     

       41
       41
       -
           else if config.rocmSupport then

     

       42
       42
       -
             "rocm"

     

       43
       43
       -
           else

     

       44
       44
       -
             "none"

     

       45
       45
       -
         ),

     

       46
       46
       -
         # Change to a value suitable for your target GPU.

     

       47
       47
       -
         # For AMD values see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2v-rocmhip-support-for-amd-gpu

     

       48
       48
       -
         # and for Nvidia see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems

     

       49
       49
       -
         gpuVersion ? (if gpuBackend == "cuda" then "A100" else "Mi100"),

     

       50
       50
       -
         gpuArch ? (if gpuBackend == "cuda" then "sm_80" else "gfx908"),

     

       51
       51
       -
       }:

     

       52
       52
       -
       

     

       53
       53
       -
       assert builtins.elem gpuBackend [

     

       54
       54
       -
         "none"

     

       55
       55
       -
         "cuda"

     

       56
       56
       -
         "rocm"

     

       57
       57
       -
       ];

     

       58
       58
       -
       

     

       59
       59
       -
       let

     

       60
       60
       -
         cp2kVersion = "psmp";

     

       61
       61
       -
         arch = "Linux-x86-64-gfortran";

     

       62
       62
       -
       

     

       63
       63
       -
       in

     

       64
       64
       -
       stdenv.mkDerivation rec {

     

       65
       65
       -
         pname = "cp2k";

     

       66
       66
       -
         version = "2025.1";

     

       67
       67
       -
       

     

       68
       68
       -
         src = fetchFromGitHub {

     

       69
       69
       -
           owner = "cp2k";

     

       70
       70
       -
           repo = "cp2k";

     

       71
       71
       -
           tag = "v${version}";

     

       72
       72
       -
           hash = "sha256-04AFiEuv+EYubZVoYErQDdr9zipKlF7Gqy8DrUaYUMk=";

     

       73
       73
       -
           fetchSubmodules = true;

     

       74
       74
       -
         };

     

       75
       75
       -
       

     

       76
       76
       -
         patches = [

     

       77
       77
       -
           # Remove the build command line from the source.

     

       78
       78
       -
           # This avoids dependencies to .dev inputs

     

       79
       79
       -
           ./remove-compiler-options.patch

     

       80
       80
       -
         ];

     

       81
       81
       -
       

     

       82
       82
       -
         nativeBuildInputs = [

     

       83
       83
       -
           python3

     

       84
       84
       -
           which

     

       85
       85
       -
           makeWrapper

     

       86
       86
       -
           pkg-config

     

       87
       87
       -
         ]

     

       88
       88
       -
         ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;

     

       89
       89
       -
       

     

       90
       90
       -
         buildInputs = [

     

       91
       91
       -
           gfortran

     

       92
       92
       -
           fftw

     

       93
       93
       -
           gsl

     

       94
       94
       -
           libint

     

       95
       95
       -
           libvori

     

       96
       96
       -
           libxc

     

       97
       97
       -
           dftd4

     

       98
       98
       -
           mctc-lib

     

       99
       99
       -
           mstore

     

       100
       100
       -
           multicharge

     

       101
       101
       -
           libxsmm

     

       102
       102
       -
           mpi

     

       103
       103
       -
           spglib

     

       104
       104
       -
           scalapack

     

       105
       105
       -
           blas

     

       106
       106
       -
           lapack

     

       107
       107
       -
           plumed

     

       108
       108
       -
           zlib

     

       109
       109
       -
           hdf5-fortran

     

       110
       110
       -
           sirius

     

       111
       111
       -
           spla

     

       112
       112
       -
           spfft

     

       113
       113
       -
           libvdwxc

     

       114
       114
       -
         ]

     

       115
       115
       -
         ++ lib.optional enableElpa elpa

     

       116
       116
       -
         ++ lib.optionals (gpuBackend == "cuda") [

     

       117
       117
       -
           cudaPackages.cuda_cudart

     

       118
       118
       -
           cudaPackages.libcublas

     

       119
       119
       -
           cudaPackages.cuda_nvrtc

     

       120
       120
       -
         ]

     

       121
       121
       -
         ++ lib.optionals (gpuBackend == "rocm") [

     

       122
       122
       -
           rocmPackages.clr

     

       123
       123
       -
           rocmPackages.rocm-core

     

       124
       124
       -
           rocmPackages.hipblas

     

       125
       125
       -
           rocmPackages.hipfft

     

       126
       126
       -
           rocmPackages.rocblas

     

       127
       127
       -
         ];

     

       128
       128
       -
       

     

       129
       129
       -
         propagatedBuildInputs = [ (lib.getBin mpi) ];

     

       130
       130
       -
         propagatedUserEnvPkgs = [ mpi ];

     

       131
       131
       -
       

     

       132
       132
       -
         makeFlags = [

     

       133
       133
       -
           "ARCH=${arch}"

     

       134
       134
       -
           "VERSION=${cp2kVersion}"

     

       135
       135
       -
         ];

     

       136
       136
       -
       

     

       137
       137
       -
         doCheck = gpuBackend == "none";

     

       138
       138
       -
       

     

       139
       139
       -
         enableParallelBuilding = true;

     

       140
       140
       -
       

     

       141
       141
       -
         postPatch = ''

     

       142
       142
       -
           patchShebangs tools exts/dbcsr/tools/build_utils exts/dbcsr/.cp2k

     

       143
       143
       -
           substituteInPlace exts/build_dbcsr/Makefile \

     

       144
       144
       -
             --replace '/usr/bin/env python3' '${python3}/bin/python' \

     

       145
       145
       -
             --replace 'SHELL = /bin/sh' 'SHELL = bash'

     

       146
       146
       -
         '';

     

       147
       147
       -
       

     

       148
       148
       -
         configurePhase = ''

     

       149
       149
       -
           runHook preConfigure

     

       150
       150
       -
       

     

       151
       151
       -
           cat > arch/${arch}.${cp2kVersion} << EOF

     

       152
       152
       -
           CC         = mpicc

     

       153
       153
       -
           CPP        =

     

       154
       154
       -
           FC         = mpif90

     

       155
       155
       -
           LD         = mpif90

     

       156
       156
       -
           AR         = ar -r

     

       157
       157
       -
           ${lib.strings.optionalString (gpuBackend == "cuda") ''

     

       158
       158
       -
             OFFLOAD_CC = nvcc

     

       159
       159
       -
             OFFLOAD_FLAGS = -O3 -g -w --std=c++11 -arch ${gpuArch}

     

       160
       160
       -
             OFFLOAD_TARGET = cuda

     

       161
       161
       -
             GPUVER = ${gpuVersion}

     

       162
       162
       -
             CXX = mpicxx

     

       163
       163
       -
             CXXFLAGS = -std=c++11 -fopenmp

     

       164
       164
       -
           ''}

     

       165
       165
       -
           ${lib.strings.optionalString (gpuBackend == "rocm") ''

     

       166
       166
       -
             GPUVER = ${gpuVersion}

     

       167
       167
       -
             OFFLOAD_CC = hipcc

     

       168
       168
       -
             OFFLOAD_FLAGS = -fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=${gpuArch} --rocm-path=${rocmPackages.rocm-core}

     

       169
       169
       -
             OFFLOAD_TARGET = hip

     

       170
       170
       -
             CXX = mpicxx

     

       171
       171
       -
             CXXFLAGS = -std=c++11 -fopenmp -D__HIP_PLATFORM_AMD__

     

       172
       172
       -
           ''}

     

       173
       173
       -
           DFLAGS     = -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK \

     

       174
       174
       -
                        -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \

     

       175
       175
       -
                        -D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} \

     

       176
       176
       -
                        -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA \

     

       177
       177
       -
                        -D__DFTD4 \

     

       178
       178
       -
                        ${

     

       179
       179
       -
                          lib.strings.optionalString (

     

       180
       180
       -
                            gpuBackend == "cuda"

     

       181
       181
       -
                          ) "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"

     

       182
       182
       -
                        } \

     

       183
       183
       -
                        ${lib.strings.optionalString (

     

       184
       184
       -
                          gpuBackend == "rocm"

     

       185
       185
       -
                        ) "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}

     

       186
       186
       -
           CFLAGS    = -fopenmp

     

       187
       187
       -
           FCFLAGS    = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \

     

       188
       188
       -
                        -ftree-vectorize -funroll-loops -msse2 \

     

       189
       189
       -
                        -std=f2008 \

     

       190
       190
       -
                        -fopenmp -ftree-vectorize -funroll-loops \

     

       191
       191
       -
                          ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} \

     

       192
       192
       -
                        -I${lib.getDev libint}/include  \

     

       193
       193
       -
                        -I${lib.getDev sirius}/include/sirius \

     

       194
       194
       -
                        -I${lib.getDev libxc}/include \

     

       195
       195
       -
                        -I${lib.getDev dftd4}/include/dftd4 \

     

       196
       196
       -
                        -I${lib.getDev libxsmm}/include \

     

       197
       197
       -
                        -I${lib.getDev hdf5-fortran}/include \

     

       198
       198
       -
                        -fallow-argument-mismatch

     

       199
       199
       -
           LIBS       = -lfftw3 -lfftw3_threads \

     

       200
       200
       -
                        -lscalapack -lblas -llapack \

     

       201
       201
       -
                        -lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \

     

       202
       202
       -
                        -lint2 -lstdc++ -lvori \

     

       203
       203
       -
                        -lgomp -lpthread -lm \

     

       204
       204
       -
                        -fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \

     

       205
       205
       -
                        -lz -ldl ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \

     

       206
       206
       -
                        -lplumed -lhdf5_fortran -lhdf5_hl -lhdf5 -lgsl -lsirius -lspla -lspfft -lvdwxc \

     

       207
       207
       -
                        -ldftd4 -lmstore -lmulticharge -lmctc-lib \

     

       208
       208
       -
                        ${

     

       209
       209
       -
                          lib.strings.optionalString (gpuBackend == "cuda") ''

     

       210
       210
       -
                            -L${cudaPackages.cuda_cudart}/lib/stubs/ \

     

       211
       211
       -
                            -lcudart -lnvrtc -lcuda -lcublas

     

       212
       212
       -
                          ''

     

       213
       213
       -
                        } \

     

       214
       214
       -
                        ${lib.strings.optionalString (

     

       215
       215
       -
                          gpuBackend == "rocm"

     

       216
       216
       -
                        ) "-lamdhip64 -lhipfft -lhipblas -lrocblas"}

     

       217
       217
       -
           LDFLAGS    = \$(FCFLAGS) \$(LIBS)

     

       218
       218
       -
           include ${plumed}/lib/plumed/src/lib/Plumed.inc

     

       219
       219
       -
           EOF

     

       220
       220
       -
       

     

       221
       221
       -
           runHook postConfigure

     

       222
       222
       -
         '';

     

       223
       223
       -
       

     

       224
       224
       -
         nativeCheckInputs = [

     

       225
       225
       -
           mpiCheckPhaseHook

     

       226
       226
       -
         ];

     

       227
       227
       -
       

     

       228
       228
       -
         checkPhase = ''

     

       229
       229
       -
           runHook preCheck

     

       230
       230
       -
       

     

       231
       231
       -
           export CP2K_DATA_DIR=data

     

       232
       232
       -
           mpirun -np 2 exe/${arch}/libcp2k_unittest.${cp2kVersion}

     

       233
       233
       -
       

     

       234
       234
       -
           runHook postCheck

     

       235
       235
       -
         '';

     

       236
       236
       -
       

     

       237
       237
       -
         installPhase = ''

     

       238
       238
       -
           runHook preInstall

     

       239
       239
       -
       

     

       240
       240
       -
           mkdir -p $out/bin $out/share/cp2k

     

       241
       241
       -
       

     

       242
       242
       -
           cp exe/${arch}/* $out/bin

     

       243
       243
       -
           rm $out/bin/*_unittest.*

     

       244
       244
       -
       

     

       245
       245
       -
           for i in cp2k cp2k_shell graph; do

     

       246
       246
       -
             wrapProgram $out/bin/$i.${cp2kVersion} \

     

       247
       247
       -
               --set-default CP2K_DATA_DIR $out/share/cp2k

     

       248
       248
       -
           done

     

       249
       249
       -
       

     

       250
       250
       -
           wrapProgram $out/bin/cp2k.popt \

     

       251
       251
       -
             --set-default CP2K_DATA_DIR $out/share/cp2k \

     

       252
       252
       -
             --set OMP_NUM_THREADS 1

     

       253
       253
       -
       

     

       254
       254
       -
           cp -r data/* $out/share/cp2k

     

       255
       255
       -
       

     

       256
       256
       -
           runHook postInstall

     

       257
       257
       -
         '';

     

       258
       258
       -
       

     

       259
       259
       -
         passthru = {

     

       260
       260
       -
           inherit mpi;

     

       261
       261
       -
         };

     

       262
       262
       -
       

     

       263
       263
       -
         meta = {

     

       264
       264
       -
           description = "Quantum chemistry and solid state physics program";

     

       265
       265
       -
           homepage = "https://www.cp2k.org";

     

       266
       266
       -
           license = lib.licenses.gpl2Plus;

     

       267
       267
       -
           maintainers = [ lib.maintainers.sheepforce ];

     

       268
       268
       -
           platforms = [ "x86_64-linux" ];

     

       269
       269
       -
         };

     

       270
       270
       -
       }

pkgs/by-name/cp/cp2k/remove-compiler-options.patch pkgs/applications/science/chemistry/cp2k/remove-compiler-options.patch

+13

pkgs/by-name/df/dftd4/cmake.patch

···

       1
       1
       +
       diff --git a/config/template.pc b/config/template.pc

     

       2
       2
       +
       index 3d6efbb..e338a42 100644

     

       3
       3
       +
       --- a/config/template.pc

     

       4
       4
       +
       +++ b/config/template.pc

     

       5
       5
       +
       @@ -1,6 +1,6 @@

     

       6
       6
       +
        prefix=@CMAKE_INSTALL_PREFIX@

     

       7
       7
       +
       -libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@

     

       8
       8
       +
       -includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@

     

       9
       9
       +
       +libdir=@CMAKE_INSTALL_FULL_LIBDIR@

     

       10
       10
       +
       +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

     

       11
       11
       +
        

     

       12
       12
       +
        Name: @PROJECT_NAME@

     

       13
       13
       +
        Description: @PROJECT_DESCRIPTION@

+25 -3

pkgs/by-name/df/dftd4/package.nix

···

       2
       2
        
         stdenv,

     

       3
       3
        
         lib,

     

       4
       4
        
         fetchFromGitHub,

     

       5
       5
       +
         fetchpatch,

     

       5
       6
        
         gfortran,

     

       7
       7
       +
         buildType ? "meson",

     

       8
       8
       +
         cmake,

     

       6
       9
        
         meson,

     

       7
       10
        
         ninja,

     

       8
       11
        
         pkg-config,

     
···

       15
       18
        
       }:

     

       16
       19
        
       

     

       17
       20
        
       assert !blas.isILP64 && !lapack.isILP64;

     

       21
       21
       +
       assert (

     

       22
       22
       +
         builtins.elem buildType [

     

       23
       23
       +
           "meson"

     

       24
       24
       +
           "cmake"

     

       25
       25
       +
         ]

     

       26
       26
       +
       );

     

       18
       27
        
       

     

       19
       28
        
       stdenv.mkDerivation rec {

     

       20
       29
        
         pname = "dftd4";

     
···

       30
       39
        
         patches = [

     

       31
       40
        
           # Make sure fortran headers are installed directly in /include

     

       32
       41
        
           ./fortran-module-dir.patch

     

       42
       42
       +
       

     

       43
       43
       +
           # Fix wrong generation of package config include paths

     

       44
       44
       +
           ./cmake.patch

     

       33
       45
        
         ];

     

       34
       46
        
       

     

       35
       47
        
         nativeBuildInputs = [

     

       36
       48
        
           gfortran

     

       37
       37
       -
           meson

     

       38
       38
       -
           ninja

     

       39
       49
        
           pkg-config

     

       40
       50
        
           python3

     

       41
       41
       -
         ];

     

       51
       51
       +
         ]

     

       52
       52
       +
         ++ lib.optionals (buildType == "meson") [

     

       53
       53
       +
           meson

     

       54
       54
       +
           ninja

     

       55
       55
       +
         ]

     

       56
       56
       +
         ++ lib.optional (buildType == "cmake") cmake;

     

       42
       57
        
       

     

       43
       58
        
         buildInputs = [

     

       44
       59
        
           blas

     

       45
       60
        
           lapack

     

       61
       61
       +
         ];

     

       62
       62
       +
       

     

       63
       63
       +
         propagatedBuildInputs = [

     

       46
       64
        
           mctc-lib

     

       47
       65
        
           mstore

     

       48
       66
        
           multicharge

     

       67
       67
       +
         ];

     

       68
       68
       +
       

     

       69
       69
       +
         cmakeFlags = [

     

       70
       70
       +
           (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))

     

       49
       71
        
         ];

     

       50
       72
        
       

     

       51
       73
        
         outputs = [

+48

pkgs/by-name/gr/greenx/package.nix

···

       1
       1
       +
       {

     

       2
       2
       +
         stdenv,

     

       3
       3
       +
         lib,

     

       4
       4
       +
         fetchFromGitHub,

     

       5
       5
       +
         gfortran,

     

       6
       6
       +
         cmake,

     

       7
       7
       +
         pkg-config,

     

       8
       8
       +
         blas,

     

       9
       9
       +
         lapack,

     

       10
       10
       +
       }:

     

       11
       11
       +
       

     

       12
       12
       +
       stdenv.mkDerivation rec {

     

       13
       13
       +
         pname = "greenx";

     

       14
       14
       +
         version = "2.2";

     

       15
       15
       +
       

     

       16
       16
       +
         src = fetchFromGitHub {

     

       17
       17
       +
           owner = "nomad-coe";

     

       18
       18
       +
           repo = "greenx";

     

       19
       19
       +
           rev = "v${version}";

     

       20
       20
       +
           hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E=";

     

       21
       21
       +
         };

     

       22
       22
       +
       

     

       23
       23
       +
         nativeBuildInputs = [

     

       24
       24
       +
           gfortran

     

       25
       25
       +
           pkg-config

     

       26
       26
       +
           cmake

     

       27
       27
       +
         ];

     

       28
       28
       +
       

     

       29
       29
       +
         buildInputs = [

     

       30
       30
       +
           blas

     

       31
       31
       +
           lapack

     

       32
       32
       +
         ];

     

       33
       33
       +
       

     

       34
       34
       +
         # Uses a hacky python setup run by cmake, which is hard to get running

     

       35
       35
       +
         doCheck = false;

     

       36
       36
       +
       

     

       37
       37
       +
         preCheck = ''

     

       38
       38
       +
           export OMP_NUM_THREADS=2

     

       39
       39
       +
         '';

     

       40
       40
       +
       

     

       41
       41
       +
         meta = with lib; {

     

       42
       42
       +
           description = "Library for Green’s function based electronic structure theory calculations";

     

       43
       43
       +
           license = [ licenses.asl20 ];

     

       44
       44
       +
           homepage = "https://github.com/nomad-coe/greenX";

     

       45
       45
       +
           platforms = platforms.linux;

     

       46
       46
       +
           maintainers = [ maintainers.sheepforce ];

     

       47
       47
       +
         };

     

       48
       48
       +
       }

+13

pkgs/by-name/jo/jonquil/cmake.patch

···

       1
       1
       +
       diff --git a/config/template.pc b/config/template.pc

     

       2
       2
       +
       index b2d3c73..00eb732 100644

     

       3
       3
       +
       --- a/config/template.pc

     

       4
       4
       +
       +++ b/config/template.pc

     

       5
       5
       +
       @@ -1,6 +1,6 @@

     

       6
       6
       +
        prefix=@CMAKE_INSTALL_PREFIX@

     

       7
       7
       +
       -libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@

     

       8
       8
       +
       -includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@

     

       9
       9
       +
       +libdir=/@CMAKE_INSTALL_FULL_LIBDIR@

     

       10
       10
       +
       +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

     

       11
       11
       +
        

     

       12
       12
       +
        Name: @PROJECT_NAME@

     

       13
       13
       +
        Description: @PROJECT_DESCRIPTION@

+71

pkgs/by-name/jo/jonquil/package.nix

···

       1
       1
       +
       {

     

       2
       2
       +
         stdenv,

     

       3
       3
       +
         lib,

     

       4
       4
       +
         fetchFromGitHub,

     

       5
       5
       +
         gfortran,

     

       6
       6
       +
         buildType ? "meson",

     

       7
       7
       +
         meson,

     

       8
       8
       +
         ninja,

     

       9
       9
       +
         cmake,

     

       10
       10
       +
         pkg-config,

     

       11
       11
       +
         test-drive,

     

       12
       12
       +
         toml-f,

     

       13
       13
       +
       }:

     

       14
       14
       +
       

     

       15
       15
       +
       assert (

     

       16
       16
       +
         builtins.elem buildType [

     

       17
       17
       +
           "meson"

     

       18
       18
       +
           "cmake"

     

       19
       19
       +
         ]

     

       20
       20
       +
       );

     

       21
       21
       +
       

     

       22
       22
       +
       stdenv.mkDerivation rec {

     

       23
       23
       +
         pname = "jonquil";

     

       24
       24
       +
         version = "0.3.0";

     

       25
       25
       +
       

     

       26
       26
       +
         src = fetchFromGitHub {

     

       27
       27
       +
           owner = "toml-f";

     

       28
       28
       +
           repo = pname;

     

       29
       29
       +
           rev = "v${version}";

     

       30
       30
       +
           hash = "sha256-2JCTHA0nyA7xE0IA+LNrEAulHU2eIbNRvFGQ7YSQMRE=";

     

       31
       31
       +
         };

     

       32
       32
       +
       

     

       33
       33
       +
         patches = [

     

       34
       34
       +
           # Fix wrong generation of package config include paths

     

       35
       35
       +
           ./cmake.patch

     

       36
       36
       +
         ];

     

       37
       37
       +
       

     

       38
       38
       +
         nativeBuildInputs = [

     

       39
       39
       +
           gfortran

     

       40
       40
       +
           pkg-config

     

       41
       41
       +
         ]

     

       42
       42
       +
         ++ lib.optionals (buildType == "meson") [

     

       43
       43
       +
           meson

     

       44
       44
       +
           ninja

     

       45
       45
       +
         ]

     

       46
       46
       +
         ++ lib.optional (buildType == "cmake") cmake;

     

       47
       47
       +
       

     

       48
       48
       +
         buildInputs = [

     

       49
       49
       +
           test-drive

     

       50
       50
       +
         ];

     

       51
       51
       +
       

     

       52
       52
       +
         propagatedBuildInputs = [

     

       53
       53
       +
           toml-f

     

       54
       54
       +
         ];

     

       55
       55
       +
       

     

       56
       56
       +
         outputs = [

     

       57
       57
       +
           "out"

     

       58
       58
       +
           "dev"

     

       59
       59
       +
         ];

     

       60
       60
       +
       

     

       61
       61
       +
         meta = with lib; {

     

       62
       62
       +
           description = "JSON parser on top of TOML implementation";

     

       63
       63
       +
           license = with licenses; [

     

       64
       64
       +
             asl20

     

       65
       65
       +
             mit

     

       66
       66
       +
           ];

     

       67
       67
       +
           homepage = "https://github.com/toml-f/jonquil";

     

       68
       68
       +
           platforms = platforms.linux;

     

       69
       69
       +
           maintainers = [ maintainers.sheepforce ];

     

       70
       70
       +
         };

     

       71
       71
       +
       }

+10 -2

pkgs/by-name/li/libxc/package.nix

···

       5
       5
        
         cmake,

     

       6
       6
        
         gfortran,

     

       7
       7
        
         perl,

     

       8
       8
       +
         version ? "6.2.2",

     

       8
       9
        
       }:

     

       9
       10
        
       

     

       11
       11
       +
       let

     

       12
       12
       +
         versionHashes = {

     

       13
       13
       +
           "6.2.2" = "sha256-JYhuyW95I7Q0edLIe7H//+ej5vh6MdAGxXjmNxDMuhQ=";

     

       14
       14
       +
           "7.0.0" = "sha256-mGyGtKDurOrSS0AYrtwhF62pJGPBLbPPNBgFV7fyyug=";

     

       15
       15
       +
         };

     

       16
       16
       +
       

     

       17
       17
       +
       in

     

       10
       18
        
       stdenv.mkDerivation rec {

     

       11
       19
        
         pname = "libxc";

     

       12
       12
       -
         version = "6.2.2";

     

       20
       20
       +
         inherit version;

     

       13
       21
        
       

     

       14
       22
        
         src = fetchFromGitLab {

     

       15
       23
        
           owner = "libxc";

     

       16
       24
        
           repo = "libxc";

     

       17
       25
        
           rev = version;

     

       18
       18
       -
           hash = "sha256-JYhuyW95I7Q0edLIe7H//+ej5vh6MdAGxXjmNxDMuhQ=";

     

       26
       26
       +
           hash = versionHashes."${version}";

     

       19
       27
        
         };

     

       20
       28
        
       

     

       21
       29
        
         # Timeout increase has already been included upstream in master.

+29

pkgs/by-name/mc/mctc-lib/cmake.patch

···

       1
       1
       +
       diff --git a/config/template.cmake b/config/template.cmake

     

       2
       2
       +
       index 2b3abcbb..59fcd728 100644

     

       3
       3
       +
       --- a/config/template.cmake

     

       4
       4
       +
       +++ b/config/template.cmake

     

       5
       5
       +
       @@ -8,9 +8,7 @@ if(NOT TARGET "@PROJECT_NAME@::@PROJECT_NAME@")

     

       6
       6
       +
        

     

       7
       7
       +
          include(CMakeFindDependencyMacro)

     

       8
       8
       +
        

     

       9
       9
       +
       -  if(NOT TARGET "OpenMP::OpenMP_Fortran" AND "@PROJECT_NAME@_WITH_OpenMP")

     

       10
       10
       +
       -    find_dependency("OpenMP")

     

       11
       11
       +
       -  endif()

     

       12
       12
       +
       +  find_dependency("OpenMP")

     

       13
       13
       +
        

     

       14
       14
       +
          if(NOT TARGET "toml-f::toml-f" AND "@PROJECT_NAME@_WITH_JSON")

     

       15
       15
       +
            find_dependency("toml-f")

     

       16
       16
       +
       diff --git a/config/template.pc b/config/template.pc

     

       17
       17
       +
       index 84c3498c..2da50191 100644

     

       18
       18
       +
       --- a/config/template.pc

     

       19
       19
       +
       +++ b/config/template.pc

     

       20
       20
       +
       @@ -1,6 +1,6 @@

     

       21
       21
       +
       -prefix=@CMAKE_INSTALL_PREFIX@

     

       22
       22
       +
       -libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@

     

       23
       23
       +
       -includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@

     

       24
       24
       +
       +prefix=@CMAKE_INSTALL_PREFIX@

     

       25
       25
       +
       +libdir=@CMAKE_INSTALL_FULL_LIBDIR@

     

       26
       26
       +
       +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

     

       27
       27
       +
        

     

       28
       28
       +
        Name: @PROJECT_NAME@

     

       29
       29
       +
        Description: @PROJECT_DESCRIPTION@

+37

pkgs/by-name/mc/mctc-lib/meson.patch

···

       1
       1
       +
       diff --git a/config/meson.build b/config/meson.build

     

       2
       2
       +
       index f54857ee..aaafdb03 100644

     

       3
       3
       +
       --- a/config/meson.build

     

       4
       4
       +
       +++ b/config/meson.build

     

       5
       5
       +
       @@ -56,9 +56,12 @@ jonquil_dep = dependency(

     

       6
       6
       +
          'jonquil',

     

       7
       7
       +
          required: get_option('json'),

     

       8
       8
       +
          fallback: ['jonquil','jonquil_dep'],

     

       9
       9
       +
       -  default_options: [

     

       10
       10
       +
       -    'default_library=static',

     

       11
       11
       +
       -  ],

     

       12
       12
       +
       -  static: get_option('default_library') != 'dynamic',

     

       13
       13
       +
        )

     

       14
       14
       +
        lib_deps += jonquil_dep

     

       15
       15
       +
       +

     

       16
       16
       +
       +tomlf_dep = dependency(

     

       17
       17
       +
       +  'toml-f',

     

       18
       18
       +
       +  required: get_option('json'),

     

       19
       19
       +
       +  fallback: ['toml-f','toml-f_dep'],

     

       20
       20
       +
       +)

     

       21
       21
       +
       +lib_deps += tomlf_dep

     

       22
       22
       +
       diff --git a/meson.build b/meson.build

     

       23
       23
       +
       index 16797c47..6e5290d9 100644

     

       24
       24
       +
       --- a/meson.build

     

       25
       25
       +
       +++ b/meson.build

     

       26
       26
       +
       @@ -25,11 +25,6 @@ project(

     

       27
       27
       +
        )

     

       28
       28
       +
        install = not (meson.is_subproject() and get_option('default_library') == 'static')

     

       29
       29
       +
        

     

       30
       30
       +
       -# Check for specific unsupported meson versions

     

       31
       31
       +
       -if meson.version().version_compare('==1.8.0')

     

       32
       32
       +
       -  error('Meson version 1.8.0 has a known issue — please use any other version ≥ 0.55.0')

     

       33
       33
       +
       -endif

     

       34
       34
       +
       -

     

       35
       35
       +
        # General configuration information

     

       36
       36
       +
        lib_deps = []

     

       37
       37
       +
        subdir('config')

+31 -7

pkgs/by-name/mc/mctc-lib/package.nix

···

       3
       3
        
         lib,

     

       4
       4
        
         fetchFromGitHub,

     

       5
       5
        
         gfortran,

     

       6
       6
       +
         buildType ? "meson",

     

       6
       7
        
         meson,

     

       7
       8
        
         ninja,

     

       9
       9
       +
         cmake,

     

       8
       10
        
         pkg-config,

     

       9
       11
        
         python3,

     

       10
       10
       -
         json-fortran,

     

       12
       12
       +
         toml-f,

     

       13
       13
       +
         jonquil,

     

       11
       14
        
       }:

     

       12
       15
        
       

     

       16
       16
       +
       assert (

     

       17
       17
       +
         builtins.elem buildType [

     

       18
       18
       +
           "meson"

     

       19
       19
       +
           "cmake"

     

       20
       20
       +
         ]

     

       21
       21
       +
       );

     

       22
       22
       +
       

     

       13
       23
        
       stdenv.mkDerivation rec {

     

       14
       24
        
         pname = "mctc-lib";

     

       15
       15
       -
         version = "0.4.1";

     

       25
       25
       +
         version = "0.4.2";

     

       16
       26
        
       

     

       17
       27
        
         src = fetchFromGitHub {

     

       18
       28
        
           owner = "grimme-lab";

     

       19
       29
        
           repo = "mctc-lib";

     

       20
       30
        
           rev = "v${version}";

     

       21
       21
       -
           hash = "sha256-AMRHvzL6CUPItCs07LLOB6Al3yfs8WgrPKRhuNbXiGw=";

     

       31
       31
       +
           hash = "sha256-Qd7mpNE23Z+LuiUwhUzfVzVZEQ+sdnkxMm+W7Hlrss4=";

     

       22
       32
        
         };

     

       23
       33
        
       

     

       34
       34
       +
         patches = [

     

       35
       35
       +
           # Allow dynamically linked jonquil as dependency. That then additionally

     

       36
       36
       +
           # requires linking in toml-f

     

       37
       37
       +
           ./meson.patch

     

       38
       38
       +
       

     

       39
       39
       +
           # Fix wrong generation of package config include paths

     

       40
       40
       +
           ./cmake.patch

     

       41
       41
       +
         ];

     

       42
       42
       +
       

     

       24
       43
        
         nativeBuildInputs = [

     

       25
       44
        
           gfortran

     

       45
       45
       +
           pkg-config

     

       46
       46
       +
           python3

     

       47
       47
       +
         ]

     

       48
       48
       +
         ++ lib.optionals (buildType == "meson") [

     

       26
       49
        
           meson

     

       27
       50
        
           ninja

     

       28
       28
       -
           pkg-config

     

       29
       29
       -
           python3

     

       51
       51
       +
         ]

     

       52
       52
       +
         ++ lib.optional (buildType == "cmake") cmake;

     

       53
       53
       +
       

     

       54
       54
       +
         buildInputs = [

     

       55
       55
       +
           jonquil

     

       30
       56
        
         ];

     

       31
       31
       -
       

     

       32
       32
       -
         buildInputs = [ json-fortran ];

     

       33
       57
        
       

     

       34
       58
        
         outputs = [

     

       35
       59
        
           "out"

+20 -3

pkgs/by-name/ms/mstore/package.nix

···

       3
       3
        
         lib,

     

       4
       4
        
         fetchFromGitHub,

     

       5
       5
        
         gfortran,

     

       6
       6
       +
         buildType ? "meson",

     

       6
       7
        
         meson,

     

       7
       8
        
         ninja,

     

       9
       9
       +
         cmake,

     

       8
       10
        
         pkg-config,

     

       9
       11
        
         python3,

     

       10
       12
        
         mctc-lib,

     

       11
       13
        
       }:

     

       12
       14
        
       

     

       15
       15
       +
       assert (

     

       16
       16
       +
         builtins.elem buildType [

     

       17
       17
       +
           "meson"

     

       18
       18
       +
           "cmake"

     

       19
       19
       +
         ]

     

       20
       20
       +
       );

     

       21
       21
       +
       

     

       13
       22
        
       stdenv.mkDerivation rec {

     

       14
       23
        
         pname = "mstore";

     

       15
       24
        
         version = "0.3.0";

     
···

       21
       30
        
           hash = "sha256-zfrxdrZ1Um52qTRNGJoqZNQuHhK3xM/mKfk0aBLrcjw=";

     

       22
       31
        
         };

     

       23
       32
        
       

     

       33
       33
       +
         patches = [

     

       34
       34
       +
           # Fix wrong generation of package config include paths

     

       35
       35
       +
           ./pkgconfig.patch

     

       36
       36
       +
         ];

     

       37
       37
       +
       

     

       24
       38
        
         nativeBuildInputs = [

     

       25
       39
        
           gfortran

     

       40
       40
       +
           pkg-config

     

       41
       41
       +
           python3

     

       42
       42
       +
         ]

     

       43
       43
       +
         ++ lib.optionals (buildType == "meson") [

     

       26
       44
        
           meson

     

       27
       45
        
           ninja

     

       28
       28
       -
           pkg-config

     

       29
       29
       -
           python3

     

       30
       30
       -
         ];

     

       46
       46
       +
         ]

     

       47
       47
       +
         ++ lib.optional (buildType == "cmake") cmake;

     

       31
       48
        
       

     

       32
       49
        
         buildInputs = [ mctc-lib ];

     

       33
       50

+13

pkgs/by-name/ms/mstore/pkgconfig.patch

···

       1
       1
       +
       diff --git a/config/template.pc b/config/template.pc

     

       2
       2
       +
       index 800947d..d388699 100644

     

       3
       3
       +
       --- a/config/template.pc

     

       4
       4
       +
       +++ b/config/template.pc

     

       5
       5
       +
       @@ -1,6 +1,6 @@

     

       6
       6
       +
        prefix=@CMAKE_INSTALL_PREFIX@

     

       7
       7
       +
       -libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@

     

       8
       8
       +
       -includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@

     

       9
       9
       +
       +libdir=@CMAKE_INSTALL_FULL_LIBDIR@

     

       10
       10
       +
       +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

     

       11
       11
       +
        

     

       12
       12
       +
        Name: @PROJECT_NAME@

     

       13
       13
       +
        Description: @PROJECT_DESCRIPTION@

+22 -3

pkgs/by-name/mu/multicharge/package.nix

···

       3
       3
        
         lib,

     

       4
       4
        
         fetchFromGitHub,

     

       5
       5
        
         gfortran,

     

       6
       6
       +
         buildType ? "meson",

     

       6
       7
        
         meson,

     

       7
       8
        
         ninja,

     

       9
       9
       +
         cmake,

     

       8
       10
        
         pkg-config,

     

       9
       11
        
         python3,

     

       10
       12
        
         blas,

     
···

       14
       16
        
       }:

     

       15
       17
        
       

     

       16
       18
        
       assert !blas.isILP64 && !lapack.isILP64;

     

       19
       19
       +
       assert (

     

       20
       20
       +
         builtins.elem buildType [

     

       21
       21
       +
           "meson"

     

       22
       22
       +
           "cmake"

     

       23
       23
       +
         ]

     

       24
       24
       +
       );

     

       17
       25
        
       

     

       18
       26
        
       stdenv.mkDerivation rec {

     

       19
       27
        
         pname = "multicharge";

     
···

       25
       33
        
           rev = "v${version}";

     

       26
       34
        
           hash = "sha256-8qwM3dpvFoL2WrMWNf14zYtRap0ijdfZ95XaTlkHhqQ=";

     

       27
       35
        
         };

     

       36
       36
       +
       

     

       37
       37
       +
         patches = [

     

       38
       38
       +
           # Fix wrong generation of package config include paths

     

       39
       39
       +
           ./pkgconfig.patch

     

       40
       40
       +
         ];

     

       28
       41
        
       

     

       29
       42
        
         nativeBuildInputs = [

     

       30
       43
        
           gfortran

     

       31
       31
       -
           meson

     

       32
       32
       -
           ninja

     

       33
       44
        
           pkg-config

     

       34
       45
        
           python3

     

       35
       35
       -
         ];

     

       46
       46
       +
         ]

     

       47
       47
       +
         ++ lib.optionals (buildType == "meson") [

     

       48
       48
       +
           meson

     

       49
       49
       +
           ninja

     

       50
       50
       +
         ]

     

       51
       51
       +
         ++ lib.optional (buildType == "cmake") cmake;

     

       36
       52
        
       

     

       37
       53
        
         buildInputs = [

     

       38
       54
        
           blas

     

       39
       55
        
           lapack

     

       56
       56
       +
         ];

     

       57
       57
       +
       

     

       58
       58
       +
         propagatedBuildInputs = [

     

       40
       59
        
           mctc-lib

     

       41
       60
        
           mstore

     

       42
       61
        
         ];

+13

pkgs/by-name/mu/multicharge/pkgconfig.patch

···

       1
       1
       +
       diff --git a/config/template.pc b/config/template.pc

     

       2
       2
       +
       index 3d6efbb..e338a42 100644

     

       3
       3
       +
       --- a/config/template.pc

     

       4
       4
       +
       +++ b/config/template.pc

     

       5
       5
       +
       @@ -1,6 +1,6 @@

     

       6
       6
       +
        prefix=@CMAKE_INSTALL_PREFIX@

     

       7
       7
       +
       -libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@

     

       8
       8
       +
       -includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@

     

       9
       9
       +
       +libdir=@CMAKE_INSTALL_FULL_LIBDIR@

     

       10
       10
       +
       +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

     

       11
       11
       +
        

     

       12
       12
       +
        Name: @PROJECT_NAME@

     

       13
       13
       +
        Description: @PROJECT_DESCRIPTION@

+51

pkgs/by-name/op/openorbitaloptimizer/package.nix

···

       1
       1
       +
       {

     

       2
       2
       +
         stdenv,

     

       3
       3
       +
         lib,

     

       4
       4
       +
         fetchFromGitHub,

     

       5
       5
       +
         gfortran,

     

       6
       6
       +
         cmake,

     

       7
       7
       +
         pkg-config,

     

       8
       8
       +
         armadillo,

     

       9
       9
       +
         blas,

     

       10
       10
       +
         lapack,

     

       11
       11
       +
       }:

     

       12
       12
       +
       

     

       13
       13
       +
       stdenv.mkDerivation rec {

     

       14
       14
       +
         pname = "OpenOrbitalOptimizer";

     

       15
       15
       +
         version = "0.1.0";

     

       16
       16
       +
       

     

       17
       17
       +
         src = fetchFromGitHub {

     

       18
       18
       +
           owner = "susilethola";

     

       19
       19
       +
           repo = "openorbitaloptimizer";

     

       20
       20
       +
           rev = "v${version}";

     

       21
       21
       +
           hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E=";

     

       22
       22
       +
         };

     

       23
       23
       +
       

     

       24
       24
       +
         nativeBuildInputs = [

     

       25
       25
       +
           pkg-config

     

       26
       26
       +
           cmake

     

       27
       27
       +
           gfortran

     

       28
       28
       +
         ];

     

       29
       29
       +
       

     

       30
       30
       +
         buildInputs = [

     

       31
       31
       +
           armadillo

     

       32
       32
       +
           blas

     

       33
       33
       +
           lapack

     

       34
       34
       +
         ];

     

       35
       35
       +
       

     

       36
       36
       +
         outputs = [

     

       37
       37
       +
           "out"

     

       38
       38
       +
           "dev"

     

       39
       39
       +
         ];

     

       40
       40
       +
       

     

       41
       41
       +
         # Uses a hacky python setup run by cmake, which is hard to get running

     

       42
       42
       +
         doCheck = false;

     

       43
       43
       +
       

     

       44
       44
       +
         meta = with lib; {

     

       45
       45
       +
           description = "Common orbital optimisation algorithms for quantum chemistry";

     

       46
       46
       +
           license = [ licenses.mpl20 ];

     

       47
       47
       +
           homepage = "https://github.com/susilehtola/OpenOrbitalOptimizer";

     

       48
       48
       +
           platforms = platforms.linux;

     

       49
       49
       +
           maintainers = [ maintainers.sheepforce ];

     

       50
       50
       +
         };

     

       51
       51
       +
       }

+17 -3

pkgs/by-name/si/sirius/package.nix

···

       22
       22
        
         boost,

     

       23
       23
        
         eigen,

     

       24
       24
        
         libvdwxc,

     

       25
       25
       +
         dftd4,

     

       26
       26
       +
         simple-dftd3,

     

       27
       27
       +
         mctc-lib,

     

       28
       28
       +
         jonquil,

     

       29
       29
       +
         toml-f,

     

       30
       30
       +
         multicharge,

     

       25
       31
        
         enablePython ? false,

     

       26
       32
        
         pythonPackages ? null,

     

       27
       33
        
         llvmPackages,

     
···

       47
       53
        
       

     

       48
       54
        
       stdenv.mkDerivation rec {

     

       49
       55
        
         pname = "SIRIUS";

     

       50
       50
       -
         version = "7.6.2";

     

       56
       56
       +
         version = "7.8.0-unstable-2025-07-23";

     

       51
       57
        
       

     

       52
       58
        
         src = fetchFromGitHub {

     

       53
       59
        
           owner = "electronic-structure";

     

       54
       60
        
           repo = "SIRIUS";

     

       55
       55
       -
           rev = "v${version}";

     

       56
       56
       -
           hash = "sha256-A3WiEzo2ianxdF9HMZN9cT0lFosToGEHh0o6uBSAYqU=";

     

       61
       61
       +
           rev = "258c8c6543af0350ac002a52fbe18221ea275590";

     

       62
       62
       +
           hash = "sha256-HHt3iw3muIGz86NmI9p6yuv7jrXoiz/83qTTueU7Lpk=";

     

       57
       63
        
         };

     

       58
       64
        
       

     

       59
       65
        
         outputs = [

     
···

       84
       90
        
           boost

     

       85
       91
        
           eigen

     

       86
       92
        
           libvdwxc

     

       93
       93
       +
           jonquil

     

       94
       94
       +
           simple-dftd3

     

       95
       95
       +
           dftd4

     

       96
       96
       +
           mctc-lib

     

       97
       97
       +
           toml-f

     

       98
       98
       +
           multicharge

     

       87
       99
        
         ]

     

       88
       100
        
         ++ lib.optionals (gpuBackend == "cuda") [

     

       89
       101
        
           cudaPackages.cuda_cudart

     
···

       131
       143
        
           "-DSIRIUS_USE_VDWXC=ON"

     

       132
       144
        
           "-DSIRIUS_CREATE_FORTRAN_BINDINGS=ON"

     

       133
       145
        
           "-DSIRIUS_USE_OPENMP=ON"

     

       146
       146
       +
           "-DSIRIUS_USE_DFTD3=ON"

     

       147
       147
       +
           "-DSIRIUS_USE_DFTD4=ON"

     

       134
       148
        
           "-DBUILD_TESTING=ON"

     

       135
       149
        
         ]

     

       136
       150
        
         ++ lib.optionals (gpuBackend == "cuda") [

+13

pkgs/by-name/te/test-drive/cmake.patch

···

       1
       1
       +
       diff --git a/config/template.pc b/config/template.pc

     

       2
       2
       +
       index 3d6efbb..e338a42 100644

     

       3
       3
       +
       --- a/config/template.pc

     

       4
       4
       +
       +++ b/config/template.pc

     

       5
       5
       +
       @@ -1,6 +1,6 @@

     

       6
       6
       +
        prefix=@CMAKE_INSTALL_PREFIX@

     

       7
       7
       +
       -libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@

     

       8
       8
       +
       -includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@

     

       9
       9
       +
       +libdir=@CMAKE_INSTALL_FULL_LIBDIR@

     

       10
       10
       +
       +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

     

       11
       11
       +
        

     

       12
       12
       +
        Name: @PROJECT_NAME@

     

       13
       13
       +
        Description: @PROJECT_DESCRIPTION@

+18 -3

pkgs/by-name/te/test-drive/package.nix

···

       3
       3
        
         lib,

     

       4
       4
        
         fetchFromGitHub,

     

       5
       5
        
         gfortran,

     

       6
       6
       +
         buildType ? "meson",

     

       6
       7
        
         meson,

     

       7
       8
        
         ninja,

     

       9
       9
       +
         cmake,

     

       8
       10
        
         mesonEmulatorHook,

     

       9
       11
        
       }:

     

       10
       12
        
       

     

       13
       13
       +
       assert (

     

       14
       14
       +
         builtins.elem buildType [

     

       15
       15
       +
           "meson"

     

       16
       16
       +
           "cmake"

     

       17
       17
       +
         ]

     

       18
       18
       +
       );

     

       19
       19
       +
       

     

       11
       20
        
       stdenv.mkDerivation rec {

     

       12
       21
        
         pname = "test-drive";

     

       13
       22
        
         version = "0.5.0";

     
···

       19
       28
        
           hash = "sha256-xRx8ErIN9xjxZt/nEsdIQkIGFRltuELdlI8lXA+M030=";

     

       20
       29
        
         };

     

       21
       30
        
       

     

       31
       31
       +
         patches = [

     

       32
       32
       +
           # Fix wrong generation of package config include paths

     

       33
       33
       +
           ./cmake.patch

     

       34
       34
       +
         ];

     

       35
       35
       +
       

     

       22
       36
        
         nativeBuildInputs = [

     

       23
       37
        
           gfortran

     

       38
       38
       +
         ]

     

       39
       39
       +
         ++ lib.optionals (buildType == "meson") [

     

       24
       40
        
           meson

     

       25
       41
        
           ninja

     

       26
       42
        
         ]

     

       27
       27
       -
         ++ lib.optionals (!stdenv.buildPlatform.canExecute stdenv.hostPlatform) [

     

       28
       28
       -
           mesonEmulatorHook

     

       29
       29
       -
         ];

     

       43
       43
       +
         ++ lib.optional (buildType == "cmake") cmake

     

       44
       44
       +
         ++ lib.optional (!stdenv.buildPlatform.canExecute stdenv.hostPlatform) mesonEmulatorHook;

     

       30
       45
        
       

     

       31
       46
        
         mesonAutoFeatures = "auto";

     

       32
       47

+13

pkgs/by-name/to/toml-f/cmake.patch

···

       1
       1
       +
       diff --git a/config/template.pc b/config/template.pc

     

       2
       2
       +
       index 3d6efbb..e338a42 100644

     

       3
       3
       +
       --- a/config/template.pc

     

       4
       4
       +
       +++ b/config/template.pc

     

       5
       5
       +
       @@ -1,6 +1,6 @@

     

       6
       6
       +
        prefix=@CMAKE_INSTALL_PREFIX@

     

       7
       7
       +
       -libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@

     

       8
       8
       +
       -includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@

     

       9
       9
       +
       +libdir=@CMAKE_INSTALL_FULL_LIBDIR@

     

       10
       10
       +
       +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

     

       11
       11
       +
        

     

       12
       12
       +
        Name: @PROJECT_NAME@

     

       13
       13
       +
        Description: @PROJECT_DESCRIPTION@

+23 -2

pkgs/by-name/to/toml-f/package.nix

···

       3
       3
        
         lib,

     

       4
       4
        
         fetchFromGitHub,

     

       5
       5
        
         gfortran,

     

       6
       6
       +
         buildType ? "meson",

     

       6
       7
        
         meson,

     

       7
       8
        
         ninja,

     

       9
       9
       +
         cmake,

     

       8
       10
        
         pkg-config,

     

       9
       11
        
         test-drive,

     

       10
       12
        
       }:

     

       11
       13
        
       

     

       14
       14
       +
       assert (

     

       15
       15
       +
         builtins.elem buildType [

     

       16
       16
       +
           "meson"

     

       17
       17
       +
           "cmake"

     

       18
       18
       +
         ]

     

       19
       19
       +
       );

     

       20
       20
       +
       

     

       12
       21
        
       stdenv.mkDerivation rec {

     

       13
       22
        
         pname = "toml-f";

     

       14
       23
        
         version = "0.4.2";

     
···

       20
       29
        
           hash = "sha256-+cac4rUNpd2w3yBdH1XoCKdJ9IgOHZioZg8AhzGY0FE=";

     

       21
       30
        
         };

     

       22
       31
        
       

     

       32
       32
       +
         patches = [

     

       33
       33
       +
           # Fix wrong generation of package config include paths

     

       34
       34
       +
           ./cmake.patch

     

       35
       35
       +
         ];

     

       36
       36
       +
       

     

       23
       37
        
         nativeBuildInputs = [

     

       24
       38
        
           gfortran

     

       39
       39
       +
           pkg-config

     

       40
       40
       +
         ]

     

       41
       41
       +
         ++ lib.optionals (buildType == "meson") [

     

       25
       42
        
           meson

     

       26
       43
        
           ninja

     

       27
       27
       -
           pkg-config

     

       28
       28
       -
         ];

     

       44
       44
       +
         ]

     

       45
       45
       +
         ++ lib.optional (buildType == "cmake") cmake;

     

       29
       46
        
       

     

       30
       47
        
         buildInputs = [ test-drive ];

     

       31
       48
        
       

     

       32
       49
        
         outputs = [

     

       33
       50
        
           "out"

     

       34
       51
        
           "dev"

     

       52
       52
       +
         ];

     

       53
       53
       +
       

     

       54
       54
       +
         cmakeFlags = [

     

       55
       55
       +
           "-Dtest-drive_DIR=${test-drive}"

     

       35
       56
        
         ];

     

       36
       57
        
       

     

       37
       58
        
         # tftest-build fails on aarch64-linux

+13

pkgs/development/libraries/science/chemistry/simple-dftd3/cmake.patch

···

       1
       1
       +
       diff --git a/config/template.pc b/config/template.pc

     

       2
       2
       +
       index 3d6efbb..e338a42 100644

     

       3
       3
       +
       --- a/config/template.pc

     

       4
       4
       +
       +++ b/config/template.pc

     

       5
       5
       +
       @@ -1,6 +1,6 @@

     

       6
       6
       +
        prefix=@CMAKE_INSTALL_PREFIX@

     

       7
       7
       +
       -libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@

     

       8
       8
       +
       -includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@

     

       9
       9
       +
       +libdir=@CMAKE_INSTALL_FULL_LIBDIR@

     

       10
       10
       +
       +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

     

       11
       11
       +
        

     

       12
       12
       +
        Name: @PROJECT_NAME@

     

       13
       13
       +
        Description: @PROJECT_DESCRIPTION@

+21 -2

pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix

···

       5
       5
        
         gfortran,

     

       6
       6
        
         meson,

     

       7
       7
        
         ninja,

     

       8
       8
       +
         cmake,

     

       8
       9
        
         pkg-config,

     

       9
       10
        
         mctc-lib,

     

       10
       11
        
         mstore,

     

       11
       12
        
         toml-f,

     

       12
       13
        
         blas,

     

       14
       14
       +
         buildType ? "meson",

     

       13
       15
        
       }:

     

       14
       16
        
       

     

       15
       17
        
       assert !blas.isILP64;

     

       18
       18
       +
       assert (

     

       19
       19
       +
         builtins.elem buildType [

     

       20
       20
       +
           "meson"

     

       21
       21
       +
           "cmake"

     

       22
       22
       +
         ]

     

       23
       23
       +
       );

     

       16
       24
        
       

     

       17
       25
        
       stdenv.mkDerivation rec {

     

       18
       26
        
         pname = "simple-dftd3";

     
···

       24
       32
        
           tag = "v${version}";

     

       25
       33
        
           hash = "sha256-c4xctcMcPQ70ippqbwtinygmnZ5en6ZGF5/v0ZWtzys=";

     

       26
       34
        
         };

     

       35
       35
       +
       

     

       36
       36
       +
         patches = [

     

       37
       37
       +
           ./cmake.patch

     

       38
       38
       +
         ];

     

       27
       39
        
       

     

       28
       40
        
         nativeBuildInputs = [

     

       29
       41
        
           gfortran

     

       42
       42
       +
           pkg-config

     

       43
       43
       +
         ]

     

       44
       44
       +
         ++ lib.optionals (buildType == "meson") [

     

       30
       45
        
           meson

     

       31
       46
        
           ninja

     

       32
       32
       -
           pkg-config

     

       33
       33
       -
         ];

     

       47
       47
       +
         ]

     

       48
       48
       +
         ++ lib.optional (buildType == "cmake") cmake;

     

       34
       49
        
       

     

       35
       50
        
         buildInputs = [

     

       36
       51
        
           mctc-lib

     
···

       42
       57
        
         outputs = [

     

       43
       58
        
           "out"

     

       44
       59
        
           "dev"

     

       60
       60
       +
         ];

     

       61
       61
       +
       

     

       62
       62
       +
         cmakeFlags = [

     

       63
       63
       +
           (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))

     

       45
       64
        
         ];

     

       46
       65
        
       

     

       47
       66
        
         doCheck = true;

+39 -4

pkgs/development/libraries/science/chemistry/tblite/default.nix

···

       3
       3
        
         lib,

     

       4
       4
        
         fetchFromGitHub,

     

       5
       5
        
         gfortran,

     

       6
       6
       +
         buildType ? "meson",

     

       6
       7
        
         meson,

     

       7
       8
        
         ninja,

     

       9
       9
       +
         cmake,

     

       8
       10
        
         pkg-config,

     

       9
       11
        
         blas,

     

       10
       12
        
         lapack,

     
···

       14
       16
        
         multicharge,

     

       15
       17
        
         dftd4,

     

       16
       18
        
         simple-dftd3,

     

       19
       19
       +
         python3,

     

       17
       20
        
       }:

     

       18
       21
        
       

     

       19
       22
        
       assert !blas.isILP64 && !lapack.isILP64;

     

       23
       23
       +
       assert (

     

       24
       24
       +
         builtins.elem buildType [

     

       25
       25
       +
           "meson"

     

       26
       26
       +
           "cmake"

     

       27
       27
       +
         ]

     

       28
       28
       +
       );

     

       20
       29
        
       

     

       21
       30
        
       stdenv.mkDerivation rec {

     

       22
       31
        
         pname = "tblite";

     

       23
       23
       -
         version = "0.4.0";

     

       32
       32
       +
         version = "0.5.0";

     

       24
       33
        
       

     

       25
       34
        
         src = fetchFromGitHub {

     

       26
       35
        
           owner = "tblite";

     

       27
       36
        
           repo = pname;

     

       28
       37
        
           rev = "v${version}";

     

       29
       29
       -
           hash = "sha256-KV2fxB+SF4LilN/87YCvxUt4wsY4YyIV4tqnn+3/0oI=";

     

       38
       38
       +
           hash = "sha256-hePy/slEeM2o1gtrAbq/nkEUILa6oQjkD2ddDstQ2Zc=";

     

       30
       39
        
         };

     

       31
       40
        
       

     

       41
       41
       +
         patches = [

     

       42
       42
       +
           ./0001-fix-multicharge-dep-needed-for-static-compilation.patch

     

       43
       43
       +
       

     

       44
       44
       +
           # Fix wrong paths in pkg-config file

     

       45
       45
       +
           ./pkgconfig.patch

     

       46
       46
       +
         ];

     

       47
       47
       +
       

     

       48
       48
       +
         # Python scripts in test subdirectories to run the tests

     

       49
       49
       +
         postPatch = ''

     

       50
       50
       +
           patchShebangs ./

     

       51
       51
       +
         '';

     

       52
       52
       +
       

     

       32
       53
        
         nativeBuildInputs = [

     

       33
       54
        
           gfortran

     

       55
       55
       +
           pkg-config

     

       56
       56
       +
         ]

     

       57
       57
       +
         ++ lib.optionals (buildType == "meson") [

     

       34
       58
        
           meson

     

       35
       59
        
           ninja

     

       36
       36
       -
           pkg-config

     

       60
       60
       +
         ]

     

       61
       61
       +
         ++ lib.optionals (buildType == "cmake") [

     

       62
       62
       +
           cmake

     

       37
       63
        
         ];

     

       38
       64
        
       

     

       39
       65
        
         buildInputs = [

     
···

       52
       78
        
           "dev"

     

       53
       79
        
         ];

     

       54
       80
        
       

     

       55
       55
       -
         doCheck = true;

     

       81
       81
       +
         checkInputs = [

     

       82
       82
       +
           python3

     

       83
       83
       +
         ];

     

       84
       84
       +
       

     

       85
       85
       +
         checkFlags = [

     

       86
       86
       +
           "-j1" # Tests hang when multiple are run in parallel

     

       87
       87
       +
         ];

     

       88
       88
       +
       

     

       89
       89
       +
         doCheck = buildType == "meson";

     

       90
       90
       +
       

     

       56
       91
        
         preCheck = ''

     

       57
       92
        
           export OMP_NUM_THREADS=2

     

       58
       93
        
         '';

+13

pkgs/development/libraries/science/chemistry/tblite/pkgconfig.patch

···

       1
       1
       +
       diff --git a/config/template.pc b/config/template.pc

     

       2
       2
       +
       index 3d6efbb..e338a42 100644

     

       3
       3
       +
       --- a/config/template.pc

     

       4
       4
       +
       +++ b/config/template.pc

     

       5
       5
       +
       @@ -1,6 +1,6 @@

     

       6
       6
       +
        prefix=@CMAKE_INSTALL_PREFIX@

     

       7
       7
       +
       -libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@

     

       8
       8
       +
       -includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@

     

       9
       9
       +
       +libdir=@CMAKE_INSTALL_FULL_LIBDIR@

     

       10
       10
       +
       +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

     

       11
       11
       +
        

     

       12
       12
       +
        Name: @PROJECT_NAME@

     

       13
       13
       +
        Description: @PROJECT_DESCRIPTION@

+71

pkgs/top-level/all-packages.nix

···

       14472
       14472
        
       

     

       14473
       14473
        
         avogadro2 = libsForQt5.callPackage ../applications/science/chemistry/avogadro2 { };

     

       14474
       14474
        
       

     

       14475
       14475
       +
         libxc_7 = pkgs.libxc.override { version = "7.0.0"; };

     

       14476
       14476
       +
       

     

       14475
       14477
        
         molbar = with python3Packages; toPythonApplication molbar;

     

       14476
       14478
        
       

     

       14477
       14479
        
         nwchem = callPackage ../applications/science/chemistry/nwchem {

     
···

       14490
       14492
        
         siesta = callPackage ../applications/science/chemistry/siesta { };

     

       14491
       14493
        
       

     

       14492
       14494
        
         siesta-mpi = callPackage ../applications/science/chemistry/siesta { useMpi = true; };

     

       14495
       14495
       +
       

     

       14496
       14496
       +
         cp2k =

     

       14497
       14497
       +
           # CP2K requires all dependencies from the Grimme ecosystem to be build with

     

       14498
       14498
       +
           # CMake instead of Meson. Unfortunately most other consumers require meson

     

       14499
       14499
       +
           let

     

       14500
       14500
       +
             grimmeCmake = lib.makeScope pkgs.newScope (self: {

     

       14501
       14501
       +
               mctc-lib = pkgs.mctc-lib.override {

     

       14502
       14502
       +
                 buildType = "cmake";

     

       14503
       14503
       +
                 inherit (self) jonquil toml-f;

     

       14504
       14504
       +
               };

     

       14505
       14505
       +
       

     

       14506
       14506
       +
               toml-f = pkgs.toml-f.override {

     

       14507
       14507
       +
                 buildType = "cmake";

     

       14508
       14508
       +
                 inherit (self) test-drive;

     

       14509
       14509
       +
               };

     

       14510
       14510
       +
       

     

       14511
       14511
       +
               dftd4 = pkgs.dftd4.override {

     

       14512
       14512
       +
                 buildType = "cmake";

     

       14513
       14513
       +
                 inherit (self) mstore mctc-lib multicharge;

     

       14514
       14514
       +
               };

     

       14515
       14515
       +
       

     

       14516
       14516
       +
               jonquil = pkgs.jonquil.override {

     

       14517
       14517
       +
                 buildType = "cmake";

     

       14518
       14518
       +
                 inherit (self) toml-f test-drive;

     

       14519
       14519
       +
               };

     

       14520
       14520
       +
       

     

       14521
       14521
       +
               mstore = pkgs.mstore.override {

     

       14522
       14522
       +
                 buildType = "cmake";

     

       14523
       14523
       +
                 inherit (self) mctc-lib;

     

       14524
       14524
       +
               };

     

       14525
       14525
       +
       

     

       14526
       14526
       +
               multicharge = pkgs.multicharge.override {

     

       14527
       14527
       +
                 buildType = "cmake";

     

       14528
       14528
       +
                 inherit (self) mctc-lib mstore;

     

       14529
       14529
       +
               };

     

       14530
       14530
       +
       

     

       14531
       14531
       +
               test-drive = pkgs.test-drive.override { buildType = "cmake"; };

     

       14532
       14532
       +
       

     

       14533
       14533
       +
               simple-dftd3 = pkgs.simple-dftd3.override {

     

       14534
       14534
       +
                 buildType = "cmake";

     

       14535
       14535
       +
                 inherit (self) mctc-lib mstore toml-f;

     

       14536
       14536
       +
               };

     

       14537
       14537
       +
       

     

       14538
       14538
       +
               tblite = pkgs.tblite.override {

     

       14539
       14539
       +
                 buildType = "cmake";

     

       14540
       14540
       +
                 inherit (self)

     

       14541
       14541
       +
                   mctc-lib

     

       14542
       14542
       +
                   mstore

     

       14543
       14543
       +
                   toml-f

     

       14544
       14544
       +
                   multicharge

     

       14545
       14545
       +
                   dftd4

     

       14546
       14546
       +
                   simple-dftd3

     

       14547
       14547
       +
                   ;

     

       14548
       14548
       +
               };

     

       14549
       14549
       +
       

     

       14550
       14550
       +
               sirius = pkgs.sirius.override {

     

       14551
       14551
       +
                 inherit (self)

     

       14552
       14552
       +
                   mctc-lib

     

       14553
       14553
       +
                   toml-f

     

       14554
       14554
       +
                   multicharge

     

       14555
       14555
       +
                   dftd4

     

       14556
       14556
       +
                   simple-dftd3

     

       14557
       14557
       +
                   ;

     

       14558
       14558
       +
               };

     

       14559
       14559
       +
             });

     

       14560
       14560
       +
           in

     

       14561
       14561
       +
           grimmeCmake.callPackage ../applications/science/chemistry/cp2k/default.nix {

     

       14562
       14562
       +
             libxc = pkgs.libxc_7;

     

       14563
       14563
       +
           };

     

       14493
       14564
        
       

     

       14494
       14565
        
         ### SCIENCE/GEOMETRY

     

       14495
       14566