diff --git a/pkgs/applications/science/chemistry/avogadro2/default.nix b/pkgs/by-name/av/avogadro2/package.nix similarity index 100% rename from pkgs/applications/science/chemistry/avogadro2/default.nix rename to pkgs/by-name/av/avogadro2/package.nix diff --git a/pkgs/development/libraries/science/chemistry/avogadrolibs/default.nix b/pkgs/by-name/av/avogadrolibs/package.nix similarity index 100% rename from pkgs/development/libraries/science/chemistry/avogadrolibs/default.nix rename to pkgs/by-name/av/avogadrolibs/package.nix diff --git a/pkgs/development/libraries/science/chemistry/molequeue/default.nix b/pkgs/by-name/mo/molequeue/package.nix similarity index 79% rename from pkgs/development/libraries/science/chemistry/molequeue/default.nix rename to pkgs/by-name/mo/molequeue/package.nix index 33aa58bd73df..a6475b67ae16 100644 --- a/pkgs/development/libraries/science/chemistry/molequeue/default.nix +++ b/pkgs/by-name/mo/molequeue/package.nix @@ -3,27 +3,27 @@ stdenv, fetchFromGitHub, cmake, - qttools, - wrapQtAppsHook, + qt5, + nix-update-script, }: -stdenv.mkDerivation rec { +stdenv.mkDerivation (finalAttrs: { pname = "molequeue"; version = "0.9.0"; src = fetchFromGitHub { owner = "OpenChemistry"; repo = "molequeue"; - rev = version; + tag = finalAttrs.version; hash = "sha256-+NoY8YVseFyBbxc3ttFWiQuHQyy1GN8zvV1jGFjmvLg="; }; nativeBuildInputs = [ cmake - wrapQtAppsHook + qt5.wrapQtAppsHook ]; - buildInputs = [ qttools ]; + buildInputs = [ qt5.qttools ]; postPatch = '' substituteInPlace CMakeLists.txt \ @@ -33,9 +33,11 @@ stdenv.mkDerivation rec { # Fix the broken CMake files to use the correct paths postInstall = '' substituteInPlace $out/lib/cmake/molequeue/MoleQueueConfig.cmake \ - --replace "$out/" "" + --replace-fail "$out/" "" ''; + passthru.updateScript = nix-update-script { }; + meta = { description = "Desktop integration of high performance computing resources"; mainProgram = "molequeue"; @@ -44,4 +46,4 @@ stdenv.mkDerivation rec { platforms = lib.platforms.linux; license = lib.licenses.bsd3; }; -} +}) diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix index 150bcab5ad99..ba5c1ca964b6 100644 --- a/pkgs/top-level/all-packages.nix +++ b/pkgs/top-level/all-packages.nix @@ -11389,12 +11389,6 @@ with pkgs; ### SCIENCE/CHEMISTY - avogadrolibs = callPackage ../development/libraries/science/chemistry/avogadrolibs { }; - - molequeue = libsForQt5.callPackage ../development/libraries/science/chemistry/molequeue { }; - - avogadro2 = callPackage ../applications/science/chemistry/avogadro2 { }; - libxc_7 = pkgs.libxc.override { version = "7.0.0"; }; molbar = with python3Packages; toPythonApplication molbar;