{ stdenv, lib, gfortran, fetchFromGitHub, cmake, blas, lapack, python3Packages, }: assert blas.isILP64 == lapack.isILP64; stdenv.mkDerivation (finalAttrs: { pname = "mopac"; version = "23.2.2"; src = fetchFromGitHub { owner = "openmopac"; repo = "mopac"; rev = "v${finalAttrs.version}"; hash = "sha256-VBbW0N67ZbTymYfLrT625rkWeeYbFrEdTxPOCanFT0c="; }; nativeBuildInputs = [ gfortran cmake ]; buildInputs = [ blas lapack ]; checkInputs = with python3Packages; [ python numpy ]; doCheck = true; preCheck = '' export OMP_NUM_THREADS=2 ''; meta = { description = "Semiempirical quantum chemistry"; homepage = "https://github.com/openmopac/mopac"; license = lib.licenses.lgpl3Plus; platforms = lib.platforms.linux; maintainers = with lib.maintainers; [ sheepforce markuskowa ]; }; })