{ stdenv, lib, gfortran, fetchFromGitHub, cmake, blas, lapack, python3Packages, }: assert blas.isILP64 == lapack.isILP64; stdenv.mkDerivation rec { pname = "mopac"; version = "23.1.2"; src = fetchFromGitHub { owner = "openmopac"; repo = "mopac"; rev = "v${version}"; hash = "sha256-guMPXz7nQWxnmY4f+CGIAf3MBiV00GxSEdsZQ2fAjh4="; }; nativeBuildInputs = [ gfortran cmake ]; buildInputs = [ blas lapack ]; checkInputs = with python3Packages; [ python numpy ]; doCheck = true; preCheck = '' export OMP_NUM_THREADS=2 ''; meta = with lib; { description = "Semiempirical quantum chemistry"; homepage = "https://github.com/openmopac/mopac"; license = licenses.lgpl3Plus; platforms = platforms.linux; maintainers = with maintainers; [ sheepforce markuskowa ]; }; }