mopac: init at 22.0.6

pkgs/applications/science/chemistry/mopac/default.nix

@@ -0,0 +1,43 @@
+{ stdenv
+, lib
+, gfortran
+, fetchFromGitHub
+, cmake
+, blas
+, lapack
+, python3Packages
+}:
+
+assert blas.isILP64 == lapack.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "mopac";
+  version = "22.0.6";
+
+  src = fetchFromGitHub {
+    owner = "openmopac";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-j4AP3tki+Ep9Pv+pDg8TwCiJvpF2j5npW3Kpat+7gGg=";
+  };
+
+  nativeBuildInputs = [ gfortran cmake ];
+
+  buildInputs = [ blas lapack ];
+
+  checkInputs = with python3Packages; [ python numpy ];
+
+  doCheck = true;
+
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Semiempirical quantum chemistry";
+    homepage = "https://github.com/openmopac/mopac";
+    license = licenses.lgpl3Plus;
+    platforms = platforms.linux;
+    maintainers = with maintainers; [ sheepforce markuskowa ];
+  };
+}

pkgs/top-level/all-packages.nix

@@ -36021,6 +36021,8 @@ with pkgs;
 
   molden = callPackage ../applications/science/chemistry/molden { };
 
+  mopac = callPackage ../applications/science/chemistry/mopac { };
+
   octopus = callPackage ../applications/science/chemistry/octopus { };
 
   openlp = libsForQt5.callPackage ../applications/misc/openlp { };