From f3ad1b0840b25efd01277d4424d8f7e8abade4c6 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 23 Mar 2026 16:36:52 +0100
Subject: [PATCH] python3Packages.qcelemental: 0.30.1 -> 0.50.0rc3

---
 .../python-modules/qcelemental/default.nix    | 25 ++++++++++++++++---
 1 file changed, 22 insertions(+), 3 deletions(-)

diff --git a/pkgs/development/python-modules/qcelemental/default.nix b/pkgs/development/python-modules/qcelemental/default.nix
index 5e3a8ddd6fdd..4cd63dd9c6b7 100644
--- a/pkgs/development/python-modules/qcelemental/default.nix
+++ b/pkgs/development/python-modules/qcelemental/default.nix
@@ -6,6 +6,7 @@
   fetchPypi,
   poetry-core,
   setuptools,
+  setuptools-scm,
   ipykernel,
   networkx,
   numpy,
@@ -18,17 +19,18 @@
 
 buildPythonPackage rec {
   pname = "qcelemental";
-  version = "0.30.1";
+  version = "0.50.0rc3";
   pyproject = true;
 
   src = fetchPypi {
     inherit pname version;
-    hash = "sha256-WMNKl4hfW/GIOwHNekZSwguaM64LLerQarEhOgqb2rs=";
+    hash = "sha256-caQmd7zoDzyd4YT9c5J/7oz2eEbhWpirgZHcnOTwz7k=";
   };
 
   build-system = [
     poetry-core
     setuptools
+    setuptools-scm
   ];
 
   dependencies = [
@@ -53,8 +55,25 @@ buildPythonPackage rec {
 
   pythonImportsCheck = [ "qcelemental" ];
 
+  # These tests require network access
+  disabledTestPaths = [
+    "qcelemental/tests/test_gph_uno_bipartite.py"
+    "qcelemental/tests/test_model_general.py"
+    "qcelemental/tests/test_model_results.py"
+    "qcelemental/tests/test_molecule.py"
+    "qcelemental/tests/test_molparse_align_chiral.py"
+    "qcelemental/tests/test_molparse_from_schema.py"
+    "qcelemental/tests/test_molparse_from_string.py"
+    "qcelemental/tests/test_molparse_pubchem.py"
+    "qcelemental/tests/test_molparse_to_schema.py"
+    "qcelemental/tests/test_molparse_to_string.py"
+    "qcelemental/tests/test_molutil.py"
+    "qcelemental/tests/test_utils.py"
+    "qcelemental/tests/test_zqcschema.py"
+  ];
+
   meta = {
-    broken = stdenv.hostPlatform.isDarwin || pythonAtLeast "3.14"; # https://github.com/MolSSI/QCElemental/issues/375
+    broken = stdenv.hostPlatform.isDarwin;
     description = "Periodic table, physical constants and molecule parsing for quantum chemistry";
     homepage = "https://github.com/MolSSI/QCElemental";
     changelog = "https://github.com/MolSSI/QCElemental/blob/v${version}/docs/changelog.rst";