Merge commit 'b3c692172e5b5241b028a98e1977f9fb12eeaf42'

4 files changed, 149 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" "''${AvogadroLibs_INSTALL_PREFIX}"
+  '';
+
+  meta = with lib; {
+    description = "Molecule editor and visualizer";
+    maintainers = with maintainers; [ sheepforce ];
+    homepage = "https://github.com/OpenChemistry/avogadrolibs";
+    platforms = platforms.linux;
+    license = licenses.gpl2Only;
+  };
+}
diff --git a/nixpkgs/pkgs/development/libraries/science/chemistry/libmsym/default.nix b/nixpkgs/pkgs/development/libraries/science/chemistry/libmsym/default.nix
new file mode 100644
index 000000000000..8c605f3e07d4
--- /dev/null
+++ b/nixpkgs/pkgs/development/libraries/science/chemistry/libmsym/default.nix
@@ -0,0 +1,23 @@
+{ stdenv, lib, fetchFromGitHub, cmake } :
+
+stdenv.mkDerivation rec {
+  pname = "libmsym";
+  version = "0.2.3";
+
+  src = fetchFromGitHub  {
+    owner = "mcodev31";
+    repo = pname;
+    rev = "v${version}";
+    sha256= "k+OEwrA/saupP/wX6Ii5My0vffiJ0X9xMCTrliMSMik=";
+  };
+
+  nativeBuildInputs = [ cmake ];
+
+  meta = with lib; {
+    description = " molecular point group symmetry lib";
+    homepage = "https://github.com/rcsb/mmtf-cpp";
+    license = licenses.mit;
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}
diff --git a/nixpkgs/pkgs/development/libraries/science/chemistry/mmtf-cpp/default.nix b/nixpkgs/pkgs/development/libraries/science/chemistry/mmtf-cpp/default.nix
new file mode 100644
index 000000000000..ec1fed68ff93
--- /dev/null
+++ b/nixpkgs/pkgs/development/libraries/science/chemistry/mmtf-cpp/default.nix
@@ -0,0 +1,25 @@
+{ stdenv, lib, fetchFromGitHub, cmake, msgpack } :
+
+stdenv.mkDerivation rec {
+  pname = "mmtf-cpp";
+  version = "1.0.0";
+
+  src = fetchFromGitHub  {
+    owner = "rcsb";
+    repo = pname;
+    rev = "v${version}";
+    sha256= "17ylramda69plf5w0v5hxbl4ggkdi5s15z55cv0pljl12yvyva8l";
+  };
+
+  nativeBuildInputs = [ cmake ];
+
+  buildInputs = [ msgpack ];
+
+  meta = with lib; {
+    description = "A library of exchange-correlation functionals with arbitrary-order derivatives";
+    homepage = "https://github.com/rcsb/mmtf-cpp";
+    license = licenses.mit;
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}
diff --git a/nixpkgs/pkgs/development/libraries/science/chemistry/molequeue/default.nix b/nixpkgs/pkgs/development/libraries/science/chemistry/molequeue/default.nix
new file mode 100644
index 000000000000..1e8ca2d961d3
--- /dev/null
+++ b/nixpkgs/pkgs/development/libraries/science/chemistry/molequeue/default.nix
@@ -0,0 +1,33 @@
+{ lib, stdenv, fetchFromGitHub, cmake, qttools, wrapQtAppsHook }:
+
+stdenv.mkDerivation rec {
+  pname = "molequeue";
+  version = "0.9.0";
+
+  src = fetchFromGitHub {
+    owner = "OpenChemistry";
+    repo = pname;
+    rev = version;
+    sha256 = "+NoY8YVseFyBbxc3ttFWiQuHQyy1GN8zvV1jGFjmvLg=";
+  };
+
+  nativeBuildInputs = [
+    cmake
+    wrapQtAppsHook
+  ];
+
+  buildInputs = [ qttools ];
+
+  postFixup = ''
+    substituteInPlace $out/lib/cmake/molequeue/MoleQueueConfig.cmake \
+      --replace "''${MoleQueue_INSTALL_PREFIX}/$out" "''${MoleQueue_INSTALL_PREFIX}"
+  '';
+
+  meta = with lib; {
+    description = "Desktop integration of high performance computing resources";
+    maintainers = with maintainers; [ sheepforce ];
+    homepage = "https://github.com/OpenChemistry/molequeue";
+    platforms = platforms.linux;
+    license = licenses.bsd3;
+  };
+}