From f763dd215eb23dbe37c14150aabf834480b550ef Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Tue, 4 Aug 2026 17:30:11 +0100 Subject: [PATCH 1/2] Various minor CI updates --- .github/release.yml | 23 + .github/workflows/ci.yml | 2 +- .github/workflows/{cd.yml => publish.yml} | 2 +- .pre-commit-config.yaml | 8 +- README.md | 4 +- pyproject.toml | 6 +- src/harmonwig/__init__.py | 2 +- src/harmonwig/harmonwig.py | 2 +- tests/test_harmonicwigner_class.py | 5 +- uv.lock | 1749 ++++++++++++--------- 10 files changed, 1072 insertions(+), 731 deletions(-) create mode 100644 .github/release.yml rename .github/workflows/{cd.yml => publish.yml} (92%) diff --git a/.github/release.yml b/.github/release.yml new file mode 100644 index 0000000..61679a9 --- /dev/null +++ b/.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: + - '*' diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 41c32fc..015767f 100644 --- a/.github/workflows/ci.yml +++ b/.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 diff --git a/.github/workflows/cd.yml b/.github/workflows/publish.yml similarity index 92% rename from .github/workflows/cd.yml rename to .github/workflows/publish.yml index 093e91b..11196a4 100644 --- a/.github/workflows/cd.yml +++ b/.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] diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index e3bf569..021bd55 100644 --- a/.pre-commit-config.yaml +++ b/.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 diff --git a/README.md b/README.md index 6291401..f9ba76a 100644 --- a/README.md +++ b/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: diff --git a/pyproject.toml b/pyproject.toml index 8885eac..75d83ee 100644 --- a/pyproject.toml +++ b/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", @@ -60,8 +59,5 @@ report.exclude_also = [ 'if typing.TYPE_CHECKING:', ] -[tool.ruff] -src = ["src"] - [tool.uv] required-version = ">=0.9.0" diff --git a/src/harmonwig/__init__.py b/src/harmonwig/__init__.py index 3a0e21d..cbd5ca9 100644 --- a/src/harmonwig/__init__.py +++ b/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. 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index 75d83ee..c3abd0b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -46,6 +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 = [