From a8ad616b6e9d620dfbacf48baa92a8081e08ff73 Mon Sep 17 00:00:00 2001
From: Sarah Clark <seclark@nextquestion.net>
Date: Sun, 31 Aug 2025 10:25:17 -0700
Subject: [PATCH 1/2] python3Packages.ase: 3.25.0-unstable-2025-06-24 -> 3.26.0

https://gitlab.com/ase/ase/-/tags/3.26.0
---
 pkgs/development/python-modules/ase/default.nix | 11 +++++------
 1 file changed, 5 insertions(+), 6 deletions(-)

diff --git a/pkgs/development/python-modules/ase/default.nix b/pkgs/development/python-modules/ase/default.nix
index 979cebb0d666..142a1691e235 100644
--- a/pkgs/development/python-modules/ase/default.nix
+++ b/pkgs/development/python-modules/ase/default.nix
@@ -3,8 +3,6 @@
   stdenv,
   fetchFromGitLab,
   buildPythonPackage,
-  isPy27,
-  fetchPypi,
   pythonAtLeast,
 
   # build-system
@@ -29,14 +27,14 @@
 
 buildPythonPackage rec {
   pname = "ase";
-  version = "3.25.0-unstable-2025-06-24";
+  version = "3.26.0";
   pyproject = true;
 
   src = fetchFromGitLab {
     owner = "ase";
     repo = "ase";
-    rev = "4e22dabfbe7ae2329e50260ca1b6f08a83527ac3";
-    hash = "sha256-ehMyVtPxfTxT8T418VyLGnUEyYip4LPTTaGL0va7qgM=";
+    tag = version;
+    hash = "sha256-1738NQPgOqSr2PZu1T2b9bL0V+ZzGk2jcWBhLF21VQs=";
   };
 
   build-system = [ setuptools ];
@@ -79,7 +77,8 @@ buildPythonPackage rec {
 
   meta = {
     description = "Atomic Simulation Environment";
-    homepage = "https://wiki.fysik.dtu.dk/ase/";
+    homepage = "https://ase-lib.org/";
+    changelog = "https://ase-lib.org/releasenotes.html";
     license = lib.licenses.lgpl21Plus;
     maintainers = [ ];
   };

From 432075731e0a3a442698ee9c6f217fb47d4fcb19 Mon Sep 17 00:00:00 2001
From: Sarah Clark <seclark@nextquestion.net>
Date: Sun, 31 Aug 2025 11:18:21 -0700
Subject: [PATCH 2/2] python3Packages.dscribe: disable tests that fail with ase
 3.26

---
 pkgs/development/python-modules/dscribe/default.nix | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/pkgs/development/python-modules/dscribe/default.nix b/pkgs/development/python-modules/dscribe/default.nix
index 658b5dd45044..51d7a9498506 100644
--- a/pkgs/development/python-modules/dscribe/default.nix
+++ b/pkgs/development/python-modules/dscribe/default.nix
@@ -79,6 +79,17 @@ buildPythonPackage rec {
     "test_examples"
   ];
 
+  # Broken due to use of missing _get_constraints attr in ase >= 3.26.0
+  # https://github.com/SINGROUP/dscribe/issues/160
+  disabledTestPaths = [
+    "tests/test_examples.py::test_examples"
+    "tests/test_general.py::test_atoms_to_system"
+    "tests/test_lmbtr.py"
+    "tests/test_mbtr.py"
+    "tests/test_sinematrix.py"
+    "tests/test_valle_oganov.py"
+  ];
+
   meta = {
     description = "Machine learning descriptors for atomistic systems";
     homepage = "https://github.com/SINGROUP/dscribe";