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{ lib
, stdenv
, fetchFromGitLab
, gfortran
, which
, perl
, procps
, libvdwxc
, libyaml
, libxc
, fftw
, blas
, lapack
, gsl
, netcdf
, arpack
, autoreconfHook
, scalapack
, mpi
, enableMpi ? true
, python3
, enableFma ? stdenv.hostPlatform.fmaSupport
, enableFma4 ? stdenv.hostPlatform.fma4Support
, enableAvx ? stdenv.hostPlatform.avx2Support
, enableAvx512 ? stdenv.hostPlatform.avx512Support
}:
assert (!blas.isILP64) && (!lapack.isILP64);
assert (blas.isILP64 == arpack.isILP64);
stdenv.mkDerivation rec {
pname = "octopus";
version = "13.0";
src = fetchFromGitLab {
owner = "octopus-code";
repo = "octopus";
rev = version;
sha256 = "sha256-CZ+Qmv6aBQ6w11mLvTP6QAJzaGs+vmmXuNGnSyAqVDU=";
};
nativeBuildInputs = [
which
perl
procps
autoreconfHook
gfortran
];
buildInputs = [
libyaml
libxc
blas
lapack
gsl
fftw
netcdf
arpack
libvdwxc
(python3.withPackages (ps: [ ps.pyyaml ]))
] ++ lib.optional enableMpi scalapack;
propagatedBuildInputs = lib.optional enableMpi mpi;
propagatedUserEnvPkgs = lib.optional enableMpi mpi;
configureFlags = with lib; [
"--with-yaml-prefix=${lib.getDev libyaml}"
"--with-blas=-lblas"
"--with-lapack=-llapack"
"--with-fftw-prefix=${lib.getDev fftw}"
"--with-gsl-prefix=${lib.getDev gsl}"
"--with-libxc-prefix=${lib.getDev libxc}"
"--with-libvdwxc"
"--enable-openmp"
]
++ optional enableFma "--enable-fma3"
++ optional enableFma4 "--enable-fma4"
++ optional enableAvx "--enable-avx"
++ optional enableAvx512 "--enable-avx512"
++ optionals enableMpi [
"--enable-mpi"
"--with-scalapack=-lscalapack"
"CC=mpicc"
"FC=mpif90"
];
nativeCheckInputs = lib.optional.enableMpi mpi;
doCheck = false;
checkTarget = "check-short";
postPatch = ''
patchShebangs ./
'';
postConfigure = ''
patchShebangs testsuite/oct-run_testsuite.sh
'';
enableParallelBuilding = true;
passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };
meta = with lib; {
description = "Real-space time dependent density-functional theory code";
homepage = "https://octopus-code.org";
maintainers = with maintainers; [ markuskowa ];
license = with licenses; [ gpl2Only asl20 lgpl3Plus bsd3 ];
platforms = [ "x86_64-linux" ];
};
}
|