From 289f85a12f7a47265680af30cf4ea104d531ff61 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:17:20 +0200
Subject: [PATCH] openorbitaloptimizer: init at 0.1.0

---
 .../op/openorbitaloptimizer/package.nix       | 51 +++++++++++++++++++
 1 file changed, 51 insertions(+)
 create mode 100644 pkgs/by-name/op/openorbitaloptimizer/package.nix

diff --git a/pkgs/by-name/op/openorbitaloptimizer/package.nix b/pkgs/by-name/op/openorbitaloptimizer/package.nix
new file mode 100644
index 000000000000..a99733eb02e9
--- /dev/null
+++ b/pkgs/by-name/op/openorbitaloptimizer/package.nix
@@ -0,0 +1,51 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  gfortran,
+  cmake,
+  pkg-config,
+  armadillo,
+  blas,
+  lapack,
+}:
+
+stdenv.mkDerivation rec {
+  pname = "OpenOrbitalOptimizer";
+  version = "0.1.0";
+
+  src = fetchFromGitHub {
+    owner = "susilethola";
+    repo = "openorbitaloptimizer";
+    rev = "v${version}";
+    hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E=";
+  };
+
+  nativeBuildInputs = [
+    pkg-config
+    cmake
+    gfortran
+  ];
+
+  buildInputs = [
+    armadillo
+    blas
+    lapack
+  ];
+
+  outputs = [
+    "out"
+    "dev"
+  ];
+
+  # Uses a hacky python setup run by cmake, which is hard to get running
+  doCheck = false;
+
+  meta = with lib; {
+    description = "Common orbital optimisation algorithms for quantum chemistry";
+    license = [ licenses.mpl20 ];
+    homepage = "https://github.com/susilehtola/OpenOrbitalOptimizer";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}