diff --git a/pkgs/by-name/qd/qdng/package.nix b/pkgs/by-name/qd/qdng/package.nix new file mode 100644 index 000000000000..d2267a71e623 --- /dev/null +++ b/pkgs/by-name/qd/qdng/package.nix @@ -0,0 +1,60 @@ +{ + lib, + stdenv, + fetchFromGitHub, + autoreconfHook, + bison, + flex, + gfortran, + blas, + bzip2, + fftw, + lapack, + libxml2, + protobuf_21, + zlib, +}: + +stdenv.mkDerivation (finalAttrs: { + pname = "qdng"; + version = "1.0.0"; + + src = fetchFromGitHub { + owner = "quantum-dynamics-ng"; + repo = "QDng"; + tag = "v${finalAttrs.version}"; + hash = "sha256-T59Bb014KSUOOFTFjPOrWmbF6GqIqAIyrb3Xe5TwU88="; + }; + + configureFlags = [ + "--enable-openmp" + "--disable-gccopt" + ]; + + enableParallelBuilding = true; + + nativeBuildInputs = [ + autoreconfHook + bison + flex + gfortran + ]; + + buildInputs = [ + blas + bzip2 + fftw + lapack + libxml2 + protobuf_21 + zlib + ]; + + meta = { + description = "Molecular wavepacket dynamics package"; + homepage = "https://github.com/quantum-dynamics-ng/QDng"; + platforms = lib.platforms.linux; + maintainers = [ lib.maintainers.markuskowa ]; + license = lib.licenses.gpl3Only; + }; +})