diff options
Diffstat (limited to 'pkgs/applications/science/chemistry')
-rw-r--r-- | pkgs/applications/science/chemistry/jmol/default.nix | 11 | ||||
-rw-r--r-- | pkgs/applications/science/chemistry/octopus/default.nix | 10 |
2 files changed, 12 insertions, 9 deletions
diff --git a/pkgs/applications/science/chemistry/jmol/default.nix b/pkgs/applications/science/chemistry/jmol/default.nix index 4c4278c30faa..d5dae364cc3d 100644 --- a/pkgs/applications/science/chemistry/jmol/default.nix +++ b/pkgs/applications/science/chemistry/jmol/default.nix @@ -1,4 +1,5 @@ { stdenv +, lib , fetchurl , unzip , makeDesktopItem @@ -16,15 +17,15 @@ let }; in stdenv.mkDerivation rec { - version = "${baseVersion}.${patchVersion}"; - baseVersion = "14.29"; - patchVersion = "12"; + version = "14.29.17"; pname = "jmol"; name = "${pname}-${version}"; - src = fetchurl { + src = let + baseVersion = "${lib.versions.major version}.${lib.versions.minor version}"; + in fetchurl { url = "mirror://sourceforge/jmol/Jmol/Version%20${baseVersion}/Jmol%20${version}/Jmol-${version}-binary.tar.gz"; - sha256 = "1ndq9am75janshrnk26334z1nmyh3k4bp20napvf2zv0lfp8k3bv"; + sha256 = "1dnxbvi8ha9z2ldymkjpxydd216afv6k7fdp3j70sql10zgy0isk"; }; patchPhase = '' diff --git a/pkgs/applications/science/chemistry/octopus/default.nix b/pkgs/applications/science/chemistry/octopus/default.nix index bf8ccee4a635..0d8ab0d0e191 100644 --- a/pkgs/applications/science/chemistry/octopus/default.nix +++ b/pkgs/applications/science/chemistry/octopus/default.nix @@ -1,9 +1,9 @@ { stdenv, fetchurl, symlinkJoin, gfortran, perl, procps -, libyaml, libxc, fftw, openblas, gsl +, libyaml, libxc, fftw, openblas, gsl, netcdf, arpack }: let - version = "7.3"; + version = "8.1"; fftwAll = symlinkJoin { name ="ftw-dev-out"; paths = [ fftw.dev fftw.out ]; }; in stdenv.mkDerivation { @@ -11,11 +11,11 @@ in stdenv.mkDerivation { src = fetchurl { url = "http://www.tddft.org/programs/octopus/down.php?file=${version}/octopus-${version}.tar.gz"; - sha256 = "0hnpqjjxdxh2ggf6ckrsy4hs9iglnazscb4siczddvmysi4kv15d"; + sha256 = "0rxwvcp22364nnhwhqlr38w4rwv1yl60snxi2f8nqdflx1143n10"; }; nativeBuildInputs = [ perl procps fftw.dev ]; - buildInputs = [ libyaml gfortran libxc openblas gsl fftw.out ]; + buildInputs = [ libyaml gfortran libxc openblas gsl fftw.out netcdf arpack ]; configureFlags = '' --with-yaml-prefix=${libyaml} @@ -37,6 +37,8 @@ in stdenv.mkDerivation { 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; |