multicharge: init at 0.2.0

pkgs/development/libraries/science/chemistry/multicharge/default.nix

@@ -0,0 +1,46 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, gfortran
+, blas
+, lapack
+, mctc-lib
+, mstore
+}:
+
+assert !blas.isILP64 && !lapack.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "multicharge";
+  version = "0.2.0";
+
+  src = fetchFromGitHub {
+    owner = "grimme-lab";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-oUI5x5/Gd0EZBb1w+0jlJUF9X51FnkHFu8H7KctqXl0=";
+  };
+
+  nativeBuildInputs = [ cmake gfortran ];
+
+  buildInputs = [ blas lapack mctc-lib mstore ];
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/${pname}.pc \
+      --replace "''${prefix}" ""
+  '';
+
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Electronegativity equilibration model for atomic partial charges";
+    license = licenses.asl20;
+    homepage = "https://github.com/grimme-lab/multicharge";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

pkgs/top-level/all-packages.nix

@@ -22423,6 +22423,8 @@ with pkgs;
 
   mstore = callPackage ../development/libraries/science/chemistry/mstore { };
 
+  multicharge = callPackage ../development/libraries/science/chemistry/multicharge { };
+
   ## libGL/libGLU/Mesa stuff
 
   # Default libGL implementation, should provide headers and