{ stdenv , lib , fetchFromGitHub , cmake , blas # Check Inputs , python2 }: stdenv.mkDerivation rec { pname = "libcint"; version = "3.1.1"; src = fetchFromGitHub { owner = "sunqm"; repo = "libcint"; rev = "v${version}"; sha256 = "0z1gavi7aacx68fmyzy90vzv5kff844lnxc6habs6y377dr3rwwy"; }; nativeBuildInputs = [ cmake ]; buildInputs = [ blas ]; cmakeFlags = [ "-DENABLE_TEST=1" "-DQUICK_TEST=1" "-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue ]; doCheck = true; # Test syntax (like print statements) is written in python2. Fixed when #33 merged: https://github.com/sunqm/libcint/pull/33 checkInputs = [ python2.pkgs.numpy ]; meta = with lib; { description = "General GTO integrals for quantum chemistry"; longDescription = '' libcint is an open source library for analytical Gaussian integrals. It provides C/Fortran API to evaluate one-electron / two-electron integrals for Cartesian / real-spheric / spinor Gaussian type functions. ''; homepage = "http://wiki.sunqm.net/libcint"; downloadPage = "https://github.com/sunqm/libcint"; license = licenses.bsd2; maintainers = with maintainers; [ drewrisinger ]; }; }