nixpkgs/pkgs/applications/science/chemistry/octopus/default.nix
R. RyanTM b8e09ad0b5 octopus: 8.2 -> 8.3
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/octopus/versions
2018-12-14 19:45:56 -08:00

50 lines
1.3 KiB
Nix

{ stdenv, fetchurl, symlinkJoin, gfortran, perl, procps
, libyaml, libxc, fftw, openblas, gsl, netcdf, arpack
}:
let
version = "8.3";
fftwAll = symlinkJoin { name ="ftw-dev-out"; paths = [ fftw.dev fftw.out ]; };
in stdenv.mkDerivation {
name = "octopus-${version}";
src = fetchurl {
url = "http://www.tddft.org/programs/octopus/down.php?file=${version}/octopus-${version}.tar.gz";
sha256 = "0nr3qmyfhp6fy8qrp4p43pl5xxfqgqg5g1c2775hxhpsi29xr7zf";
};
nativeBuildInputs = [ perl procps fftw.dev ];
buildInputs = [ libyaml gfortran libxc openblas gsl fftw.out netcdf arpack ];
configureFlags = [
"--with-yaml-prefix=${libyaml}"
"--with-blas=-lopenblas"
"--with-lapack=-lopenblas"
"--with-fftw-prefix=${fftwAll}"
"--with-gsl-prefix=${gsl}"
"--with-libxc-prefix=${libxc}"
];
doCheck = false;
checkTarget = "check-short";
postPatch = ''
patchShebangs ./
'';
postConfigure = ''
patchShebangs testsuite/oct-run_testsuite.sh
'';
enableParallelBuilding = true;
meta = with stdenv.lib; {
description = "Real-space time dependent density-functional theory code";
homepage = http://octopus-code.org;
maintainers = with maintainers; [ markuskowa ];
license = licenses.gpl2;
platforms = [ "x86_64-linux" ];
};
}