Merge branch 'release/0.9.1'

.github/workflows/deploy.yml

@@ -9,8 +9,10 @@ jobs:
   deploy:
     runs-on: ubuntu-latest
     steps:
-    - uses: actions/checkout@v2
-    - uses: actions/setup-python@v2
-    - run: pip install poetry==1.1.6
+    - uses: actions/checkout@v4
+    - uses: actions/setup-python@v5
+      with:
+        python-version: '3.12'
+    - uses: snok/[email protected]
     - run: poetry config pypi-token.pypi ${{ secrets.PYPI_TOKEN }}
     - run: poetry publish --build

.github/workflows/test.yml

@@ -6,27 +6,28 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: ['3.9', '3.10', '3.11']
+        python-version: ['3.9', '3.10', '3.11', '3.12']
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
 
     - name: Set up python ${{ matrix.python-version }}
-      uses: actions/setup-python@v4
+      uses: actions/setup-python@v5
       with:
         python-version: ${{ matrix.python-version }}
         architecture: x64
 
     - name: Install Poetry
-      uses: snok/[email protected].1
+      uses: snok/[email protected].4
 
     - name: Install dependencies
       run: poetry install -E yaml -E lsp
 
     - name: Run pytest
       run: poetry run pytest --cov-report=xml --cov-report=term-missing --cov-append --cov=cp2k_input_tools tests/
 
-    - uses: codecov/codecov-action@v3.1.0
+    - uses: codecov/codecov-action@v4.0.1
       with:
         files: ./coverage.xml
         fail_ci_if_error: true
+        token: ${{ secrets.CODECOV_TOKEN }}

.pre-commit-config.yaml

@@ -4,16 +4,16 @@
 
 repos:
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: 'v0.1.6'
+  rev: 'v0.2.1'
   hooks:
   - id: ruff
     args: [ --fix, --exit-non-zero-on-fix ]
 - repo: https://github.com/psf/black
-  rev: 23.11.0
+  rev: 24.1.1
   hooks:
   - id: black
 - repo: https://github.com/pre-commit/mirrors-mypy
-  rev: v1.7.1
+  rev: v1.8.0
   hooks:
   - id: mypy
     additional_dependencies: ["pydantic>=2"]

CHANGELOG.md

@@ -1,5 +1,9 @@
 # Change Log
 
+## [0.9.1] - 2024-02-16
+
+ * chores
+
 ## [0.9.0] - 2023-12-08
 
 * basissets: add support for new-style All-Electron basis sets

cp2k_input_tools/__init__.py

@@ -1,5 +1,5 @@
 import pathlib
 
-__version__ = "0.9.0"
+__version__ = "0.9.1"
 
 DEFAULT_CP2K_INPUT_XML = pathlib.Path(__file__).resolve().parent.joinpath("cp2k_input.xml")

mypy.ini

@@ -1,5 +1,5 @@
 [mypy]
-python_version = 3.7
+python_version = 3.9
 warn_unused_configs = True
 namespace_packages = True
 plugins = pydantic.mypy

pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "cp2k-input-tools"
-version = "0.9.0"
+version = "0.9.1"
 description = "Python tools to handle CP2K input files"
 authors = ["Tiziano Müller <[email protected]>"]
 repository = "https://github.com/cp2k/cp2k-input-tools"
@@ -18,7 +18,7 @@ readme = "README.md"
 [tool.poetry.dependencies]
 python = ">=3.9,<4"
 transitions = ">=0.7,<0.10"
-Pint = ">=0.15,<0.23"
+Pint = ">=0.15,<0.24"
 "ruamel.yaml" = {version = ">=0.16.5,<0.19.0", optional = true}
 pygls = {version = "^1.0.0", optional = true}
 Jinja2 = ">=2.11.3,<4.0.0"
@@ -30,7 +30,7 @@ yaml = ["ruamel.yaml"]
 lsp = ["pygls"]
 
 [tool.poetry.dev-dependencies]
-pytest = "^7.1"
+pytest = "^8.0"
 pytest-cov = "^4.0"
 pytest-console-scripts = "^1.4"
 sphinx = "^7.2.6"