Various CI/deps updates

.github/dependabot.yml

@@ -4,7 +4,7 @@ updates:
   - package-ecosystem: "github-actions"
     directory: "/"
     schedule:
-      interval: "monthly"
+      interval: "semiannually"
     groups:
       actions:
         patterns:

.github/workflows/cd.yml

@@ -5,15 +5,15 @@ on:
   workflow_dispatch:
 
 env:
-  FORCE_COLOR: 3
+  FORCE_COLOR: 1
 
 jobs:
   dist:
     name: Distribution build
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
         with:
           fetch-depth: 0
 
@@ -28,7 +28,7 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/download-artifact@v4
+      - uses: actions/download-artifact@v5
         with:
           name: Packages
           path: dist

.github/workflows/ci.yml

@@ -8,6 +8,7 @@ on:
 
 env:
   FORCE_COLOR: 1
+  UV_FROZEN: 1
 
 jobs:
   test:
@@ -16,33 +17,23 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.8", "3.13"]
+        python-version: ['3.8', '3.14']
         runs-on: [ubuntu-24.04, macos-latest, windows-latest]
-        include:
-          # The Macos and Windows jobs fail with 3.7 so just test on Linux
-          - runs-on: ubuntu-22.04
-            python-version: "3.7"
 
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
         with:
           fetch-depth: 0
 
-      - uses: actions/setup-python@v5
-        with:
-          python-version: ${{ matrix.python-version }}
-
       - name: Set up uv
-        uses: astral-sh/setup-uv@v6
+        uses: astral-sh/setup-uv@v7
         with:
+          version: 0.9.4
           python-version: ${{ matrix.python-version }}
           activate-environment: true
 
-      - name: Install package
-        run: uv pip install -e .[dev]
-
       - name: Test package
-        run: pytest --cov --cov-report=xml --cov-report=term
+        run: uv run pytest --cov --cov-report=xml --cov-report=term
 
       - name: CLI smoke test
         run: harmonwig --help

.pre-commit-config.yaml

@@ -5,31 +5,31 @@ ci:
 
 repos:
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: "v5.0.0"
+    rev: "v6.0.0"
     hooks:
       - id: check-added-large-files
-
-  - repo: https://github.com/pre-commit/mirrors-prettier
-    rev: "v4.0.0-alpha.8"
-    hooks:
-      - id: prettier
-        types_or: [yaml, markdown]
-        args: [--prose-wrap=always]
+        exclude: uv.lock
 
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: "v0.11.7"
+    rev: "v0.14.1"
     hooks:
       - id: ruff
         args: ["--fix", "--exit-non-zero-on-fix", "--show-fixes"]
       - id: ruff-format
 
-  - repo: https://github.com/abravalheri/validate-pyproject
-    rev: "v0.24.1"
-    hooks:
-      - id: validate-pyproject
-        additional_dependencies: ["validate-pyproject-schema-store[all]"]
-
   - repo: https://github.com/python-jsonschema/check-jsonschema
-    rev: "0.33.0"
+    rev: "0.34.1"
     hooks:
       - id: check-github-workflows
+
+  - repo: https://github.com/macisamuele/language-formatters-pre-commit-hooks
+    rev: v2.15.0
+    hooks:
+      - id: pretty-format-yaml
+        args: [--autofix, --offset, '2', --preserve-quotes]
+
+  - repo: https://github.com/astral-sh/uv-pre-commit
+    rev: 0.9.4
+    hooks:
+      # Check and update the uv lockfile
+      - id: uv-lock

README.md

@@ -1,23 +1,12 @@
 # harmonwig
 
-[![Actions Status][actions-badge]][actions-link]
-[![PyPI version][pypi-version]][pypi-link]
+[![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.
 
-** ⚠️ WARNING: This package is work in progress. Once it becomes usable, it will
-be available as a Python package on PyPI :warning: **
-
-<!-- prettier-ignore-start -->
-[actions-badge]:            https://github.com/ispg-group/harmonwig/workflows/CI/badge.svg
-[actions-link]:             https://github.com/ispg-group/harmonwig/actions
-[conda-badge]:              https://img.shields.io/conda/vn/conda-forge/harmonwig
-[conda-link]:               https://github.com/conda-forge/harmonwig-feedstock
-[pypi-link]:                https://pypi.org/project/harmonwig/
-[pypi-platforms]:           https://img.shields.io/pypi/pyversions/harmonwig
-[pypi-version]:             https://img.shields.io/pypi/v/harmonwig
-<!-- prettier-ignore-end -->
+** ⚠️  WARNING: This package is work in progress. Once it becomes usable, it will
+be available as a Python package on PyPI ⚠️  **
 
 ## Installation
 

pyproject.toml

@@ -1,16 +1,17 @@
 [build-system]
-requires = ["flit_core>=3.4"]
-build-backend = "flit_core.buildapi"
+requires = ["uv_build>=0.9.0,<0.10.0"]
+build-backend = "uv_build"
 
 [project]
 name = "harmonwig"
+version = "0.1.0a0"
+description = "Harmonic Wigner sampling from QM calculations."
 authors = [
   { name = "Daniel Hollas", email = "daniel.hollas@bristol.ac.uk" },
 ]
-description = "Harmonic Wigner sampling from QM calculations."
 readme = "README.md"
 license.file = "LICENSE"
-requires-python = ">=3.7"
+requires-python = ">=3.8"
 classifiers = [
   "Development Status :: 1 - Planning",
   "Intended Audience :: Science/Research",
@@ -22,16 +23,17 @@ classifiers = [
   "Programming Language :: Python :: 3 :: Only",
   "Topic :: Scientific/Engineering",
 ]
-dynamic = ["version"]
 dependencies = ['ase', 'tqdm', 'cclib~=1.8.0']
 
 [project.scripts]
 harmonwig = 'harmonwig.__main__:main'
 
-[project.optional-dependencies]
+# The "dev" dependency group is automatically synced by uv
+# and should thus contain all necessary deps for local development.
+[dependency-groups]
 dev = [
-  "pytest ~= 7.0",
-  "pytest-cov >= 3",
+  "pytest >= 7.4",
+  "pytest-cov >= 5.0",
 ]
 
 [project.urls]
@@ -87,5 +89,9 @@ extend-select = [
 ignore = [
   "PLR09",    # Too many <...>
   "PLR2004",  # Magic value used in comparison
+  "PLC0415",  # `import` should be at the top-level of a file
   "ISC001",   # Conflicts with formatter
 ]
+
+[tool.uv]
+required-version = ">=0.9.0"

src/harmonwig/__init__.py

@@ -6,7 +6,4 @@
 
 from .harmonwig import HarmonicWigner
 
-__version__ = "0.1.0a0"
-
-# TODO: Expose more interface?
-__all__ = ["HarmonicWigner", "__version__"]
+__all__ = ["HarmonicWigner"]