pyrox.dev
lol
octopus: 7.2 -> 8.1 (libxc 3.0.1 -> 4.2.3) (#43484)
authored by
markuskowa
and committed by
xeji
7f1bcb1e
e9585e23
+6
-4
pkgs/applications/science/chemistry/octopus/default.nix
+6
-4
pkgs/applications/science/chemistry/octopus/default.nix
···
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{ stdenv, fetchurl, symlinkJoin, gfortran, perl, procps
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, libyaml, libxc, fftw, openblas, gsl
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+
, libyaml, libxc, fftw, openblas, gsl, netcdf, arpack
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}:
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let
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version = "7.3";
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version = "8.1";
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fftwAll = symlinkJoin { name ="ftw-dev-out"; paths = [ fftw.dev fftw.out ]; };
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in stdenv.mkDerivation {
···
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src = fetchurl {
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url = "http://www.tddft.org/programs/octopus/down.php?file=${version}/octopus-${version}.tar.gz";
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sha256 = "0hnpqjjxdxh2ggf6ckrsy4hs9iglnazscb4siczddvmysi4kv15d";
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+
sha256 = "0rxwvcp22364nnhwhqlr38w4rwv1yl60snxi2f8nqdflx1143n10";
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};
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nativeBuildInputs = [ perl procps fftw.dev ];
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buildInputs = [ libyaml gfortran libxc openblas gsl fftw.out ];
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buildInputs = [ libyaml gfortran libxc openblas gsl fftw.out netcdf arpack ];
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configureFlags = ''
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--with-yaml-prefix=${libyaml}
···
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postConfigure = ''
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patchShebangs testsuite/oct-run_testsuite.sh
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'';
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+
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enableParallelBuilding = true;
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meta = with stdenv.lib; {
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description = "Real-space time dependent density-functional theory code";
+2
-2
pkgs/development/libraries/libxc/default.nix
+2
-2
pkgs/development/libraries/libxc/default.nix
···
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{ stdenv, fetchurl, gfortran, perl }:
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let
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version = "3.0.1";
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version = "4.2.3";
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in stdenv.mkDerivation {
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name = "libxc-${version}";
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src = fetchurl {
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url = "http://www.tddft.org/programs/octopus/down.php?file=libxc/${version}/libxc-${version}.tar.gz";
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sha256 = "1xyac89yx03vm86rvk07ps1d39xss3amw46a1k53mv30mgr94rl3";
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+
sha256 = "0mj26jga0nj76blf2rp9cmgf0v0yhsp7xrg92zgih7fjlydrxr02";
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};
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buildInputs = [ gfortran ];