99 lines
1.7 KiB
Nix
99 lines
1.7 KiB
Nix
{ lib
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, stdenv
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, fetchFromGitLab
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, cmake
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, pkg-config
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, ninja
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, gfortran
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, which
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, perl
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, procps
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, libvdwxc
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, libyaml
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, libxc
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, fftw
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, blas
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, lapack
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, gsl
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, netcdf
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, arpack
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, spglib
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, metis
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, scalapack
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, mpi
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, enableMpi ? true
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, python3
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}:
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assert (!blas.isILP64) && (!lapack.isILP64);
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assert (blas.isILP64 == arpack.isILP64);
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stdenv.mkDerivation rec {
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pname = "octopus";
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version = "14.0";
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src = fetchFromGitLab {
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owner = "octopus-code";
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repo = "octopus";
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rev = version;
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sha256 = "sha256-wQ2I+10ZHLKamW3j6AUtq2KZVm6d29+JxYgwvBKz9DU=";
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};
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nativeBuildInputs = [
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which
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perl
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procps
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cmake
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gfortran
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pkg-config
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ninja
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];
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buildInputs = [
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libyaml
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libxc
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blas
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lapack
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gsl
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fftw
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netcdf
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arpack
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libvdwxc
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spglib
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metis
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(python3.withPackages (ps: [ ps.pyyaml ]))
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] ++ lib.optional enableMpi scalapack;
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propagatedBuildInputs = lib.optional enableMpi mpi;
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propagatedUserEnvPkgs = lib.optional enableMpi mpi;
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cmakeFlags = [
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(lib.cmakeBool "OCTOPUS_MPI" enableMpi)
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(lib.cmakeBool "OCTOPUS_ScaLAPACK" enableMpi)
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(lib.cmakeBool "OCTOPUS_OpenMP" true)
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];
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nativeCheckInputs = lib.optional.enableMpi mpi;
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doCheck = false;
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checkTarget = "check-short";
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postPatch = ''
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patchShebangs ./
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'';
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postConfigure = ''
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patchShebangs testsuite/oct-run_testsuite.sh
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'';
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enableParallelBuilding = true;
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passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };
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meta = with lib; {
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description = "Real-space time dependent density-functional theory code";
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homepage = "https://octopus-code.org";
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maintainers = with maintainers; [ markuskowa ];
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license = with licenses; [ gpl2Only asl20 lgpl3Plus bsd3 ];
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platforms = [ "x86_64-linux" ];
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};
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}
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