From 81951e6dd6b5c4a5e71a47f6c82000012e407e48 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Wed, 24 Sep 2025 14:08:58 +0200
Subject: [PATCH 1/2] integratorxx: init at 0-unstable-2025-09-09

---
 pkgs/by-name/in/integratorxx/package.nix | 39 ++++++++++++++++++++++++
 1 file changed, 39 insertions(+)
 create mode 100644 pkgs/by-name/in/integratorxx/package.nix

diff --git a/pkgs/by-name/in/integratorxx/package.nix b/pkgs/by-name/in/integratorxx/package.nix
new file mode 100644
index 000000000000..69d95306991b
--- /dev/null
+++ b/pkgs/by-name/in/integratorxx/package.nix
@@ -0,0 +1,39 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  cmake,
+  catch2_3,
+}:
+
+stdenv.mkDerivation {
+  pname = "integratorxx";
+  version = "0-unstable-2025-09-09";
+
+  src = fetchFromGitHub {
+    owner = "wavefunction91";
+    repo = "IntegratorXX";
+    rev = "1369be58d7a3235dac36d75dd964fef058830622";
+    hash = "sha256-+ZThFqJ9Z1aTpwoVIbnAZ7VkFVdHxpjpnylYVxtB6jA=";
+  };
+
+  nativeBuildInputs = [
+    cmake
+  ];
+
+  cmakeFlags = [
+    (lib.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
+  ];
+
+  checkInputs = [ catch2_3 ];
+
+  doCheck = true;
+
+  meta = {
+    description = "Reusable DFT Grids for the Masses";
+    homepage = "https://github.com/wavefunction91/IntegratorXX";
+    license = lib.licenses.bsd3;
+    platforms = lib.platforms.linux;
+    maintainers = [ lib.maintainers.sheepforce ];
+  };
+}

From aa44fc1b08f78fe21b38db1adcd28b976161b9e7 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Wed, 24 Sep 2025 14:09:18 +0200
Subject: [PATCH 2/2] openorbitaloptimizer: 0.1.0 -> 0.2.0

---
 .../op/openorbitaloptimizer/package.nix       | 38 +++++++++----------
 1 file changed, 17 insertions(+), 21 deletions(-)

diff --git a/pkgs/by-name/op/openorbitaloptimizer/package.nix b/pkgs/by-name/op/openorbitaloptimizer/package.nix
index a99733eb02e9..21fd126ec5ea 100644
--- a/pkgs/by-name/op/openorbitaloptimizer/package.nix
+++ b/pkgs/by-name/op/openorbitaloptimizer/package.nix
@@ -2,50 +2,46 @@
   stdenv,
   lib,
   fetchFromGitHub,
-  gfortran,
   cmake,
   pkg-config,
   armadillo,
-  blas,
-  lapack,
+  libxc,
+  integratorxx,
+  nlohmann_json,
 }:
 
 stdenv.mkDerivation rec {
-  pname = "OpenOrbitalOptimizer";
-  version = "0.1.0";
+  pname = "openorbitaloptimizer";
+  version = "0.2.0";
 
   src = fetchFromGitHub {
-    owner = "susilethola";
+    owner = "susilehtola";
     repo = "openorbitaloptimizer";
-    rev = "v${version}";
-    hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E=";
+    tag = "v${version}";
+    hash = "sha256-naZwe56c1wsng4L/Q1waPiACeEiEAMhvzr5XMwC1uoY=";
   };
 
   nativeBuildInputs = [
     pkg-config
     cmake
-    gfortran
   ];
 
   buildInputs = [
     armadillo
-    blas
-    lapack
+    libxc
   ];
 
-  outputs = [
-    "out"
-    "dev"
+  checkInputs = [
+    integratorxx
+    nlohmann_json
   ];
+  doCheck = true;
 
-  # Uses a hacky python setup run by cmake, which is hard to get running
-  doCheck = false;
-
-  meta = with lib; {
+  meta = {
     description = "Common orbital optimisation algorithms for quantum chemistry";
-    license = [ licenses.mpl20 ];
+    license = [ lib.licenses.mpl20 ];
     homepage = "https://github.com/susilehtola/OpenOrbitalOptimizer";
-    platforms = platforms.linux;
-    maintainers = [ maintainers.sheepforce ];
+    platforms = lib.platforms.linux;
+    maintainers = [ lib.maintainers.sheepforce ];
   };
 }