diff options
Diffstat (limited to 'nixpkgs/pkgs/development/libraries/science/chemistry/avogadrolibs/default.nix')
-rw-r--r-- | nixpkgs/pkgs/development/libraries/science/chemistry/avogadrolibs/default.nix | 68 |
1 files changed, 68 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/development/libraries/science/chemistry/avogadrolibs/default.nix b/nixpkgs/pkgs/development/libraries/science/chemistry/avogadrolibs/default.nix new file mode 100644 index 000000000000..1130f5c44e70 --- /dev/null +++ b/nixpkgs/pkgs/development/libraries/science/chemistry/avogadrolibs/default.nix @@ -0,0 +1,68 @@ +{ lib, stdenv, fetchFromGitHub, cmake, zlib, eigen, libGL, doxygen, spglib +, mmtf-cpp, glew, python3, libarchive, libmsym, msgpack, qttools, wrapQtAppsHook +}: + +let + pythonWP = python3.withPackages (p: with p; [ openbabel-bindings numpy ]); + + # Pure data repositories + moleculesRepo = fetchFromGitHub { + owner = "OpenChemistry"; + repo = "molecules"; + rev = "1.0.0"; + sha256 = "guY6osnpv7Oqt+HE1BpIqL10POp+x8GAci2kY0bLmqg="; + }; + crystalsRepo = fetchFromGitHub { + owner = "OpenChemistry"; + repo = "crystals"; + rev = "1.0.1"; + sha256 = "sH/WuvLaYu6akOc3ssAKhnxD8KNoDxuafDSozHqJZC4="; + }; + +in stdenv.mkDerivation rec { + pname = "avogadrolibs"; + version = "1.94.0"; + + src = fetchFromGitHub { + owner = "OpenChemistry"; + repo = pname; + rev = version; + sha256 = "6bChJhqrjOxeEWZBNToq3JExHPu7DUMsEHWBDe75zAo="; + }; + + postUnpack = '' + cp -r ${moleculesRepo} molecules + cp -r ${crystalsRepo} crystals + ''; + + nativeBuildInputs = [ + cmake + wrapQtAppsHook + ]; + + buildInputs = [ + eigen + zlib + libGL + spglib + mmtf-cpp + glew + libarchive + libmsym + msgpack + qttools + ]; + + postFixup = '' + substituteInPlace $out/lib/cmake/${pname}/AvogadroLibsConfig.cmake \ + --replace "''${AvogadroLibs_INSTALL_PREFIX}/$out" "''${AvogadroLibs_INSTALL_PREFIX}" + ''; + + meta = with lib; { + description = "Molecule editor and visualizer"; + maintainers = with maintainers; [ sheepforce ]; + homepage = "https://github.com/OpenChemistry/avogadrolibs"; + platforms = platforms.linux; + license = licenses.gpl2Only; + }; +} |