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octopus: 7.2 -> 8.1 (libxc 3.0.1 -> 4.2.3) (#43484)

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This commit is contained in:
markuskowa 2018-07-14 00:37:30 +02:00 committed by xeji
parent e9585e234b
commit 7f1bcb1ebf
2 changed files with 8 additions and 6 deletions
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10
pkgs/applications/science/chemistry/octopus/default.nix
View file

@ -1,9 +1,9 @@
{ stdenv, fetchurl, symlinkJoin, gfortran, perl, procps { stdenv, fetchurl, symlinkJoin, gfortran, perl, procps
, libyaml, libxc, fftw, openblas, gsl , libyaml, libxc, fftw, openblas, gsl, netcdf, arpack
}: }:
let let
version = "7.3"; version = "8.1";
fftwAll = symlinkJoin { name ="ftw-dev-out"; paths = [ fftw.dev fftw.out ]; }; fftwAll = symlinkJoin { name ="ftw-dev-out"; paths = [ fftw.dev fftw.out ]; };
in stdenv.mkDerivation { in stdenv.mkDerivation {
@ -11,11 +11,11 @@ in stdenv.mkDerivation {
src = fetchurl { src = fetchurl {
url = "http://www.tddft.org/programs/octopus/down.php?file=${version}/octopus-${version}.tar.gz"; url = "http://www.tddft.org/programs/octopus/down.php?file=${version}/octopus-${version}.tar.gz";
sha256 = "0hnpqjjxdxh2ggf6ckrsy4hs9iglnazscb4siczddvmysi4kv15d"; sha256 = "0rxwvcp22364nnhwhqlr38w4rwv1yl60snxi2f8nqdflx1143n10";
}; };
nativeBuildInputs = [ perl procps fftw.dev ]; nativeBuildInputs = [ perl procps fftw.dev ];
buildInputs = [ libyaml gfortran libxc openblas gsl fftw.out ]; buildInputs = [ libyaml gfortran libxc openblas gsl fftw.out netcdf arpack ];
configureFlags = '' configureFlags = ''
--with-yaml-prefix=${libyaml} --with-yaml-prefix=${libyaml}
@ -37,6 +37,8 @@ in stdenv.mkDerivation {
patchShebangs testsuite/oct-run_testsuite.sh patchShebangs testsuite/oct-run_testsuite.sh
''; '';
enableParallelBuilding = true;
meta = with stdenv.lib; { meta = with stdenv.lib; {
description = "Real-space time dependent density-functional theory code"; description = "Real-space time dependent density-functional theory code";
homepage = http://octopus-code.org; homepage = http://octopus-code.org;

4
pkgs/development/libraries/libxc/default.nix
View file

@ -1,13 +1,13 @@
{ stdenv, fetchurl, gfortran, perl }: { stdenv, fetchurl, gfortran, perl }:
let let
version = "3.0.1"; version = "4.2.3";
in stdenv.mkDerivation { in stdenv.mkDerivation {
name = "libxc-${version}"; name = "libxc-${version}";
src = fetchurl { src = fetchurl {
url = "http://www.tddft.org/programs/octopus/down.php?file=libxc/${version}/libxc-${version}.tar.gz"; url = "http://www.tddft.org/programs/octopus/down.php?file=libxc/${version}/libxc-${version}.tar.gz";
sha256 = "1xyac89yx03vm86rvk07ps1d39xss3amw46a1k53mv30mgr94rl3"; sha256 = "0mj26jga0nj76blf2rp9cmgf0v0yhsp7xrg92zgih7fjlydrxr02";
}; };
buildInputs = [ gfortran ]; buildInputs = [ gfortran ];