diff --git a/pkgs/by-name/op/openorbitaloptimizer/package.nix b/pkgs/by-name/op/openorbitaloptimizer/package.nix index a99733eb02e9..21fd126ec5ea 100644 --- a/pkgs/by-name/op/openorbitaloptimizer/package.nix +++ b/pkgs/by-name/op/openorbitaloptimizer/package.nix @@ -2,50 +2,46 @@ stdenv, lib, fetchFromGitHub, - gfortran, cmake, pkg-config, armadillo, - blas, - lapack, + libxc, + integratorxx, + nlohmann_json, }: stdenv.mkDerivation rec { - pname = "OpenOrbitalOptimizer"; - version = "0.1.0"; + pname = "openorbitaloptimizer"; + version = "0.2.0"; src = fetchFromGitHub { - owner = "susilethola"; + owner = "susilehtola"; repo = "openorbitaloptimizer"; - rev = "v${version}"; - hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E="; + tag = "v${version}"; + hash = "sha256-naZwe56c1wsng4L/Q1waPiACeEiEAMhvzr5XMwC1uoY="; }; nativeBuildInputs = [ pkg-config cmake - gfortran ]; buildInputs = [ armadillo - blas - lapack + libxc ]; - outputs = [ - "out" - "dev" + checkInputs = [ + integratorxx + nlohmann_json ]; + doCheck = true; - # Uses a hacky python setup run by cmake, which is hard to get running - doCheck = false; - - meta = with lib; { + meta = { description = "Common orbital optimisation algorithms for quantum chemistry"; - license = [ licenses.mpl20 ]; + license = [ lib.licenses.mpl20 ]; homepage = "https://github.com/susilehtola/OpenOrbitalOptimizer"; - platforms = platforms.linux; - maintainers = [ maintainers.sheepforce ]; + platforms = lib.platforms.linux; + maintainers = [ lib.maintainers.sheepforce ]; }; }