{ stdenv , lib , fetchFromGitHub , cmake , blas # Check Inputs , python3 }: stdenv.mkDerivation rec { pname = "libcint"; version = "6.1.2"; src = fetchFromGitHub { owner = "sunqm"; repo = "libcint"; rev = "v${version}"; hash = "sha256-URJcC0ib87ejrTCglCjhC2tQHNc5TRvo4CQ52N58n+4="; }; postPatch = '' sed -i 's/libcint.so/libcint${stdenv.hostPlatform.extensions.sharedLibrary}/g' testsuite/*.py ''; nativeBuildInputs = [ cmake ]; buildInputs = [ blas ]; cmakeFlags = [ "-DENABLE_TEST=1" "-DQUICK_TEST=1" "-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue "-DWITH_RANGE_COULOMB:STRING=1" "-DWITH_FORTRAN:STRING=1" "-DMIN_EXPCUTOFF:STRING=20" ]; strictDeps = true; doCheck = true; nativeCheckInputs = [ python3.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"; changelog = "https://github.com/sunqm/libcint/blob/master/ChangeLog"; license = licenses.bsd2; maintainers = with maintainers; [ drewrisinger ]; platforms = platforms.unix; }; }