greenx: initi at 2.2

2025-08-25 12:32:48 +02:00
parent 883f0b4a82
commit d6426fb7ea
1 changed files with 48 additions and 0 deletions
@@ -0,0 +1,48 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  gfortran,
+  cmake,
+  pkg-config,
+  blas,
+  lapack,
+}:
+
+stdenv.mkDerivation rec {
+  pname = "greenx";
+  version = "2.2";
+
+  src = fetchFromGitHub {
+    owner = "nomad-coe";
+    repo = "greenx";
+    rev = "v${version}";
+    hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E=";
+  };
+
+  nativeBuildInputs = [
+    gfortran
+    pkg-config
+    cmake
+  ];
+
+  buildInputs = [
+    blas
+    lapack
+  ];
+
+  # Uses a hacky python setup run by cmake, which is hard to get running
+  doCheck = false;
+
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Library for Green’s function based electronic structure theory calculations";
+    license = [ licenses.asl20 ];
+    homepage = "https://github.com/nomad-coe/greenX";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}