diff --git a/pkgs/by-name/op/openorbitaloptimizer/package.nix b/pkgs/by-name/op/openorbitaloptimizer/package.nix new file mode 100644 index 000000000000..a99733eb02e9 --- /dev/null +++ b/pkgs/by-name/op/openorbitaloptimizer/package.nix @@ -0,0 +1,51 @@ +{ + stdenv, + lib, + fetchFromGitHub, + gfortran, + cmake, + pkg-config, + armadillo, + blas, + lapack, +}: + +stdenv.mkDerivation rec { + pname = "OpenOrbitalOptimizer"; + version = "0.1.0"; + + src = fetchFromGitHub { + owner = "susilethola"; + repo = "openorbitaloptimizer"; + rev = "v${version}"; + hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E="; + }; + + nativeBuildInputs = [ + pkg-config + cmake + gfortran + ]; + + buildInputs = [ + armadillo + blas + lapack + ]; + + outputs = [ + "out" + "dev" + ]; + + # Uses a hacky python setup run by cmake, which is hard to get running + doCheck = false; + + meta = with lib; { + description = "Common orbital optimisation algorithms for quantum chemistry"; + license = [ licenses.mpl20 ]; + homepage = "https://github.com/susilehtola/OpenOrbitalOptimizer"; + platforms = platforms.linux; + maintainers = [ maintainers.sheepforce ]; + }; +}