Devops: Various improvements to the package

.github/workflows/cd.yml

@@ -19,7 +19,7 @@ jobs:
     - name: Install Python
       uses: actions/setup-python@v4
       with:
-        python-version: '3.7'
+        python-version: '3.8'
 
     - name: Validate the tag version against the package version
       run: python .github/workflows/validate_release_tag.py $GITHUB_REF
@@ -35,7 +35,7 @@ jobs:
     - name: Install Python
       uses: actions/setup-python@v4
       with:
-        python-version: '3.7'
+        python-version: '3.8'
         cache: pip
         cache-dependency-path: pyproject.toml
 
@@ -52,7 +52,7 @@ jobs:
 
     strategy:
       matrix:
-        python-version: ['3.7', '3.8']
+        python-version: ['3.8', '3.9', '3.10', '3.11', '3.12']
 
     services:
       rabbitmq:
@@ -74,7 +74,7 @@ jobs:
       run: sudo apt update && sudo apt install postgresql
 
     - name: Install Python dependencies
-      run: pip install -e .[dev] && reentry scan
+      run: pip install -e .[dev]
 
     - name: Run pytest
       run: pytest -sv tests
@@ -92,7 +92,7 @@ jobs:
     - name: Install Python
       uses: actions/setup-python@v4
       with:
-        python-version: '3.7'
+        python-version: '3.8'
 
     - name: Install flit
       run: pip install flit~=3.4

.github/workflows/ci.yml

@@ -14,7 +14,7 @@ jobs:
     - name: Install Python
       uses: actions/setup-python@v4
       with:
-        python-version: '3.7'
+        python-version: '3.8'
         cache: pip
         cache-dependency-path: pyproject.toml
 
@@ -31,7 +31,7 @@ jobs:
 
     strategy:
       matrix:
-        python-version: ['3.7', '3.8']
+        python-version: ['3.8', '3.9', '3.10', '3.11', '3.12']
 
     services:
       rabbitmq:
@@ -53,7 +53,9 @@ jobs:
       run: sudo apt update && sudo apt install postgresql
 
     - name: Install Python package and dependencies
-      run: pip install -e .[dev] && reentry scan
+      run: pip install -e .[dev]
 
     - name: Run pytest
+      env:
+        AIIDA_WARN_v3: true
       run: pytest -sv tests

.github/workflows/validate_release_tag.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """Validate that the version in the tag label matches the version of the package."""
 import argparse
 import ast
@@ -13,32 +12,26 @@ def get_version_from_module(content: str) -> str:
     try:
         module = ast.parse(content)
     except SyntaxError as exception:
-        raise IOError("Unable to parse module.") from exception
+        raise IOError('Unable to parse module.') from exception
 
     try:
         return next(
             ast.literal_eval(statement.value)
             for statement in module.body
             if isinstance(statement, ast.Assign)
             for target in statement.targets
-            if isinstance(target, ast.Name) and target.id == "__version__"
+            if isinstance(target, ast.Name) and target.id == '__version__'
         )
     except StopIteration as exception:
-        raise IOError("Unable to find the `__version__` attribute in the module.") from exception
+        raise IOError('Unable to find the `__version__` attribute in the module.') from exception
 
 
-if __name__ == "__main__":
+if __name__ == '__main__':
     parser = argparse.ArgumentParser()
-    parser.add_argument("GITHUB_REF", help="The GITHUB_REF environmental variable")
+    parser.add_argument('GITHUB_REF', help='The GITHUB_REF environmental variable')
     args = parser.parse_args()
-    assert args.GITHUB_REF.startswith(
-        "refs/tags/v"
-    ), f'GITHUB_REF should start with "refs/tags/v": {args.GITHUB_REF}'
+    assert args.GITHUB_REF.startswith('refs/tags/v'), f'GITHUB_REF should start with "refs/tags/v": {args.GITHUB_REF}'
     tag_version = args.GITHUB_REF[11:]
-    package_version = get_version_from_module(
-        Path("aiida_wien2k/__init__.py").read_text(encoding="utf-8")
-    )
-    error_message = (
-        f"The tag version `{tag_version}` is different from the package version `{package_version}`"
-    )
+    package_version = get_version_from_module(Path('src/aiida_wien2k/__init__.py').read_text(encoding='utf-8'))
+    error_message = f'The tag version `{tag_version}` is different from the package version `{package_version}`'
     assert tag_version == package_version, error_message

.pre-commit-config.yaml

@@ -1,22 +1,33 @@
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.4.0
+  rev: v4.5.0
   hooks:
+  - id: check-merge-conflict
+  - id: check-yaml
+  - id: double-quote-string-fixer
   - id: end-of-file-fixer
   - id: fix-encoding-pragma
+    args: [--remove]
   - id: mixed-line-ending
+    args: [--fix=lf]
   - id: trailing-whitespace
     exclude: >-
       (?x)^(
         tests/.*.*out|
         tests/.*.in$
       )$
-- repo: https://github.com/pycqa/isort
-  rev: 5.11.5
+
+- repo: https://github.com/astral-sh/ruff-pre-commit
+  rev: v0.1.9
   hooks:
-  - id: isort
-- repo: https://github.com/ambv/black
-  rev: 23.3.0
+  - id: ruff-format
+  - id: ruff
+    args: [--fix, --exit-non-zero-on-fix, --show-fixes]
+
+- repo: https://github.com/macisamuele/language-formatters-pre-commit-hooks
+  rev: v2.11.0
   hooks:
-    - id: black
-      language_version: python3.7
+  - id: pretty-format-toml
+    args: [--autofix]
+  - id: pretty-format-yaml
+    args: [--autofix]