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118 lines
2.0 KiB
Nix
118 lines
2.0 KiB
Nix
{
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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 (finalAttrs: {
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pname = "octopus";
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version = "16.2";
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src = fetchFromGitLab {
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owner = "octopus-code";
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repo = "octopus";
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tag = finalAttrs.version;
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hash = "sha256-L97igB+bdZ19zpbffHi8DVSJXKtUyDqauUB+l5zzFwQ=";
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};
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outputs = [
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"out"
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"dev"
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"testsuite"
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];
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nativeBuildInputs = [
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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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]
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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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(lib.cmakeBool "OCTOPUS_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
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];
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nativeCheckInputs = lib.optional enableMpi mpi;
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doCheck = false; # requires installed data
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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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postInstall = ''
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mkdir -p $testsuite
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moveToOutput share/octopus/testsuite $testsuite
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'';
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enableParallelBuilding = true;
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passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };
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meta = {
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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 lib.maintainers; [ markuskowa ];
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license = with lib.licenses; [
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gpl2Only
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asl20
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lgpl3Plus
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bsd3
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];
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platforms = [ "x86_64-linux" ];
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};
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})
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