Various minor CI updates

.github/release.yml

@@ -0,0 +1,23 @@
+# Configuration for automatically generated release notes:
+# https://docs.github.com/en/repositories/releasing-projects-on-github/automatically-generated-release-notes#configuring-automatically-generated-release-notes
+# We exclude PRs from bots and categorize PRs based on labels
+changelog:
+  exclude:
+    authors:
+      - dependabot
+  categories:
+    - title: Breaking Changes 🛠
+      labels:
+        - breaking
+    - title: New Features 🎉
+      labels:
+        - feature
+    - title: Bug fixes 🐛
+      labels:
+        - bug
+    - title: Documentation 📝
+      labels:
+        - documentation
+    - title: Other Changes
+      labels:
+        - '*'

.github/workflows/ci.yml

@@ -37,7 +37,7 @@ jobs:
       - name: Set up uv
         uses: astral-sh/setup-uv@v7
         with:
-          version: 0.9.4
+          version: 0.12.1
           python-version: ${{ matrix.python-version }}
           activate-environment: true
 

.github/workflows/cd.yml → .github/workflows/publish.yml

@@ -17,7 +17,7 @@ jobs:
         with:
           fetch-depth: 0
 
-      - uses: hynek/build-and-inspect-python-package@v2
+      - uses: hynek/build-and-inspect-python-package@v3.0.1
 
   test-publish:
     needs: [dist]

.pre-commit-config.yaml

@@ -9,14 +9,14 @@ repos:
         exclude: uv.lock
 
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: "v0.16.0"
+    rev: "v0.16.1"
     hooks:
-      - id: ruff
+      - id: ruff-check
         args: ["--fix", "--exit-non-zero-on-fix", "--show-fixes"]
       - id: ruff-format
 
   - repo: https://github.com/astral-sh/ty-pre-commit
-    rev: v0.0.63
+    rev: v0.0.66
     hooks:
       - id: ty
 
@@ -32,7 +32,7 @@ repos:
         args: [--autofix, --offset, '2', --preserve-quotes]
 
   - repo: https://github.com/astral-sh/uv-pre-commit
-    rev: 0.11.31
+    rev: 0.12.1
     hooks:
       # Check and update the uv lockfile
       - id: uv-lock

README.md

@@ -1,7 +1,5 @@
 # harmonwig
 
-[![PyPI version][https://img.shields.io/pypi/v/harmonwig]][https://pypi.org/project/harmonwig/]
-
 Python package for Wigner sampling of harmonic vibrational wavefunction of
 molecules.
 
@@ -29,7 +27,7 @@ uv tool upgrade harmonwig
 
 ## Usage
 
-Harmonwig currently supports reading normal modes and frequency data from ORCA
+Harmonwig currently supports reading normal modes and frequency data from ORCA 5
 output files. To generate 500 hundred sampled geometries from output file
 `orca_freq.out` run:
 

pyproject.toml

@@ -1,5 +1,5 @@
 [build-system]
-requires = ["uv_build>=0.9.0,<0.10.0"]
+requires = ["uv_build>=0.9.0,<0.13.0"]
 build-backend = "uv_build"
 
 [project]
@@ -16,7 +16,6 @@ classifiers = [
   "Development Status :: 1 - Planning",
   "Intended Audience :: Science/Research",
   "Intended Audience :: Developers",
-  "License :: OSI Approved :: MIT License",
   "Operating System :: OS Independent",
   "Programming Language :: Python",
   "Programming Language :: Python :: 3",
@@ -47,6 +46,7 @@ addopts = ["-ra", "--showlocals", "--strict-markers", "--strict-config"]
 xfail_strict = true
 filterwarnings = [
   "error",
+  'ignore:Setting the shape on a NumPy array has been deprecated in NumPy 2.5:DeprecationWarning:ase',
 ]
 log_cli_level = "INFO"
 testpaths = [
@@ -60,8 +60,5 @@ report.exclude_also = [
   'if typing.TYPE_CHECKING:',
 ]
 
-[tool.ruff]
-src = ["src"]
-
 [tool.uv]
 required-version = ">=0.9.0"

src/harmonwig/__init__.py

@@ -1,5 +1,5 @@
 """
-Copyright (c) 2024 Daniel Hollas. All rights reserved.
+Copyright (c) 2026 Daniel Hollas. All rights reserved.
 
 harmonwig: Harmonic Wigner sampling from QM calculations.
 """

src/harmonwig/harmonwig.py

@@ -22,7 +22,7 @@ def __init__(
         ase_molecule,
         frequencies,
         vibrations,
-        seed=16661,
+        seed,
         low_freq_thr=10.0,
     ):
         """

tests/test_harmonicwigner_class.py

@@ -19,12 +19,11 @@ def mock_h2o_molecule():
 @pytest.fixture
 def mock_h2o_frequencies():
     """Mock H2O vibrational frequencies in cm^-1"""
-    # Real vibrational frequencies for H2O
     return [
         3657.0,  # symmetric stretch
         3756.0,  # antisymmetric stretch
-        1595.0,
-    ]  # bending
+        1595.0,  # bending
+    ]
 
 
 @pytest.fixture