qdng: init at 1.0.0

2026-04-08 22:14:34 +02:00
parent 462690918a
commit aa4224fabd
1 changed files with 60 additions and 0 deletions
@@ -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;
+  };
+})