From 4d6cf4789535fbc599b83bf1c9f7e7c9638948cf Mon Sep 17 00:00:00 2001
From: "R. Ryantm" <ryantm-bot@ryantm.com>
Date: Tue, 13 May 2025 09:26:32 +0000
Subject: [PATCH 1/3] python3Packages.qcengine: 0.31.0 -> 0.32.0

---
 pkgs/development/python-modules/qcengine/default.nix | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pkgs/development/python-modules/qcengine/default.nix b/pkgs/development/python-modules/qcengine/default.nix
index 51c8d4bdd01b..80a77ecdc606 100644
--- a/pkgs/development/python-modules/qcengine/default.nix
+++ b/pkgs/development/python-modules/qcengine/default.nix
@@ -14,14 +14,14 @@
 
 buildPythonPackage rec {
   pname = "qcengine";
-  version = "0.31.0";
+  version = "0.32.0";
   format = "setuptools";
 
   disabled = pythonOlder "3.7";
 
   src = fetchPypi {
     inherit pname version;
-    hash = "sha256-UXddmCObC1H4GQT1eUZEWXDwWg2dE5xaibVq+TAMHk8=";
+    hash = "sha256-HvvWak7a2djF6wDJaHsBltaG1dTGbKH7wjsngO+fh2U=";
   };
 
   propagatedBuildInputs = [

From 31495cd4a3a29ec8f4687cd12d90d986d09dc898 Mon Sep 17 00:00:00 2001
From: Fabian Affolter <mail@fabian-affolter.ch>
Date: Tue, 13 May 2025 16:03:46 +0200
Subject: [PATCH 2/3] python313Packages.qcengine: update homepage

---
 pkgs/development/python-modules/qcengine/default.nix | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pkgs/development/python-modules/qcengine/default.nix b/pkgs/development/python-modules/qcengine/default.nix
index 80a77ecdc606..666d819d94d4 100644
--- a/pkgs/development/python-modules/qcengine/default.nix
+++ b/pkgs/development/python-modules/qcengine/default.nix
@@ -39,9 +39,9 @@ buildPythonPackage rec {
 
   meta = with lib; {
     description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
-    mainProgram = "qcengine";
-    homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
+    homepage = "https://molssi.github.io/QCElemental/";
     license = licenses.bsd3;
     maintainers = with maintainers; [ sheepforce ];
+    mainProgram = "qcengine";
   };
 }

From 050c60a8788ce254042a762d877f48baa90567c2 Mon Sep 17 00:00:00 2001
From: Fabian Affolter <mail@fabian-affolter.ch>
Date: Tue, 13 May 2025 16:23:17 +0200
Subject: [PATCH 3/3] python313Packages.qcengine: refactor

---
 .../python-modules/qcengine/default.nix       | 33 ++++++++++++++-----
 1 file changed, 25 insertions(+), 8 deletions(-)

diff --git a/pkgs/development/python-modules/qcengine/default.nix b/pkgs/development/python-modules/qcengine/default.nix
index 666d819d94d4..459edd42b611 100644
--- a/pkgs/development/python-modules/qcengine/default.nix
+++ b/pkgs/development/python-modules/qcengine/default.nix
@@ -2,38 +2,55 @@
   lib,
   buildPythonPackage,
   fetchPypi,
+  ipykernel,
+  msgpack,
+  networkx,
+  nglview,
+  numpy,
   psutil,
   py-cpuinfo,
   pydantic,
   pytestCheckHook,
-  pythonOlder,
   pyyaml,
   qcelemental,
-  msgpack,
+  scipy,
+  setuptools,
 }:
 
 buildPythonPackage rec {
   pname = "qcengine";
   version = "0.32.0";
-  format = "setuptools";
-
-  disabled = pythonOlder "3.7";
+  pyproject = true;
 
   src = fetchPypi {
     inherit pname version;
     hash = "sha256-HvvWak7a2djF6wDJaHsBltaG1dTGbKH7wjsngO+fh2U=";
   };
 
-  propagatedBuildInputs = [
+  build-system = [ setuptools ];
+
+  dependencies = [
+    msgpack
+    numpy
     psutil
     py-cpuinfo
     pydantic
     pyyaml
     qcelemental
-    msgpack
   ];
 
-  nativeCheckInputs = [ pytestCheckHook ];
+  optional-dependencies = {
+    align = [
+      networkx
+      scipy
+    ];
+    viz = [
+      ipykernel
+      nglview
+    ];
+  };
+
+  nativeCheckInputs = [ pytestCheckHook ] ++ lib.flatten (builtins.attrValues optional-dependencies);
 
   pythonImportsCheck = [ "qcengine" ];