{ stdenv, lib, fetchFromGitHub, gfortran, meson, ninja, pkg-config, python3, blas, lapack, mctc-lib, mstore, }: assert !blas.isILP64 && !lapack.isILP64; stdenv.mkDerivation rec { pname = "multicharge"; version = "0.3.1"; src = fetchFromGitHub { owner = "grimme-lab"; repo = "multicharge"; rev = "v${version}"; hash = "sha256-8qwM3dpvFoL2WrMWNf14zYtRap0ijdfZ95XaTlkHhqQ="; }; nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ]; buildInputs = [ blas lapack mctc-lib mstore ]; outputs = [ "out" "dev" ]; doCheck = true; postPatch = '' patchShebangs --build config/install-mod.py ''; preCheck = '' export OMP_NUM_THREADS=2 ''; meta = with lib; { description = "Electronegativity equilibration model for atomic partial charges"; mainProgram = "multicharge"; license = licenses.asl20; homepage = "https://github.com/grimme-lab/multicharge"; platforms = platforms.linux; maintainers = [ maintainers.sheepforce ]; }; }