Pre-commit: Add automatic formatters for TOML and YAML files

Reference YAML files in the unit test suite are excluded.

.github/workflows/cd.yml

@@ -1,113 +1,113 @@
 name: cd
 
 on:
-    push:
-        tags:
-        -   'v[0-9]+.[0-9]+.[0-9]+*'
+  push:
+    tags:
+    - v[0-9]+.[0-9]+.[0-9]+*
 
 jobs:
 
-    validate-release-tag:
+  validate-release-tag:
 
-        if: github.repository == 'microsoft/aiida-pyscf'
-        runs-on: ubuntu-latest
+    if: github.repository == 'microsoft/aiida-pyscf'
+    runs-on: ubuntu-latest
 
-        steps:
-        -   name: Checkout source
-            uses: actions/checkout@v2
+    steps:
+    - name: Checkout source
+      uses: actions/checkout@v2
 
-        -   name: Set up Python 3.10
-            uses: actions/setup-python@v4
-            with:
-                python-version: '3.10'
+    - name: Set up Python 3.10
+      uses: actions/setup-python@v4
+      with:
+        python-version: '3.10'
 
-        -   name: Validate the tag version against the package version
-            run: python .github/workflows/validate_release_tag.py $GITHUB_REF
+    - name: Validate the tag version against the package version
+      run: python .github/workflows/validate_release_tag.py $GITHUB_REF
 
-    pre-commit:
+  pre-commit:
 
-        needs: [validate-release-tag]
-        runs-on: ubuntu-latest
+    needs: [validate-release-tag]
+    runs-on: ubuntu-latest
 
-        steps:
-        -   uses: actions/checkout@v2
+    steps:
+    - uses: actions/checkout@v2
 
-        -   name: Install Python
-            uses: actions/setup-python@v4
-            with:
-                python-version: '3.10'
-                cache: 'pip'
-                cache-dependency-path: pyproject.toml
+    - name: Install Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: '3.10'
+        cache: pip
+        cache-dependency-path: pyproject.toml
 
-        -   name: Update pip and install wheel
-            run: pip install -U pip wheel
+    - name: Update pip and install wheel
+      run: pip install -U pip wheel
 
-        -   name: Install Python package and dependencies
-            run: pip install -e .[pre-commit,tests]
+    - name: Install Python package and dependencies
+      run: pip install -e .[pre-commit,tests]
 
-        -   name: Run pre-commit
-            run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
+    - name: Run pre-commit
+      run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
 
-    tests:
+  tests:
 
-        needs: [validate-release-tag]
-        runs-on: ubuntu-latest
-        timeout-minutes: 60
+    needs: [validate-release-tag]
+    runs-on: ubuntu-latest
+    timeout-minutes: 60
 
-        strategy:
-            matrix:
-                python-version: ['3.8', '3.9', '3.10', '3.11']
+    strategy:
+      matrix:
+        python-version: ['3.8', '3.9', '3.10', '3.11']
 
-        services:
-            rabbitmq:
-                image: rabbitmq:latest
-                ports:
-                -   5672:5672
+    services:
+      rabbitmq:
+        image: rabbitmq:latest
+        ports:
+        - 5672:5672
 
-        steps:
-        -   uses: actions/checkout@v2
+    steps:
+    - uses: actions/checkout@v2
 
-        -   name: Install Python ${{ matrix.python-version }}
-            uses: actions/setup-python@v4
-            with:
-                python-version: ${{ matrix.python-version }}
-                cache: 'pip'
-                cache-dependency-path: pyproject.toml
+    - name: Install Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python-version }}
+        cache: pip
+        cache-dependency-path: pyproject.toml
 
-        -   name: Install system dependencies
-            run: sudo apt update && sudo apt install postgresql
+    - name: Install system dependencies
+      run: sudo apt update && sudo apt install postgresql
 
-        -   name: Update pip and install wheel
-            run: pip install -U pip wheel
+    - name: Update pip and install wheel
+      run: pip install -U pip wheel
 
-        -   name: Install Python package and dependencies
-            run: pip install -e .[tests]
+    - name: Install Python package and dependencies
+      run: pip install -e .[tests]
 
-        -   name: Run pytest
-            env:
-                AIIDA_WARN_v3: true
-            run: pytest -sv tests
+    - name: Run pytest
+      env:
+        AIIDA_WARN_v3: true
+      run: pytest -sv tests
 
-    publish:
+  publish:
 
-        name: Publish to PyPI
-        needs: [pre-commit, tests]
-        runs-on: ubuntu-latest
+    name: Publish to PyPI
+    needs: [pre-commit, tests]
+    runs-on: ubuntu-latest
 
-        steps:
-        -   name: Checkout source
-            uses: actions/checkout@v2
+    steps:
+    - name: Checkout source
+      uses: actions/checkout@v2
 
-        -   name: Set up Python 3.10
-            uses: actions/setup-python@v4
-            with:
-                python-version: '3.10'
+    - name: Set up Python 3.10
+      uses: actions/setup-python@v4
+      with:
+        python-version: '3.10'
 
-        -   name: Install flit
-            run: pip install flit~=3.4
+    - name: Install flit
+      run: pip install flit~=3.4
 
-        -   name: Build and publish
-            run: flit publish
-            env:
-                FLIT_USERNAME: __token__
-                FLIT_PASSWORD: ${{ secrets.PYPI_KEY }}
+    - name: Build and publish
+      run: flit publish
+      env:
+        FLIT_USERNAME: __token__
+        FLIT_PASSWORD: ${{ secrets.PYPI_KEY }}

.github/workflows/ci.yml

@@ -4,65 +4,65 @@ on: [push, pull_request]
 
 jobs:
 
-    pre-commit:
+  pre-commit:
 
-        runs-on: ubuntu-latest
+    runs-on: ubuntu-latest
 
-        steps:
-        -   uses: actions/checkout@v2
+    steps:
+    - uses: actions/checkout@v2
 
-        -   name: Install Python
-            uses: actions/setup-python@v4
-            with:
-                python-version: '3.10'
-                cache: 'pip'
-                cache-dependency-path: pyproject.toml
+    - name: Install Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: '3.10'
+        cache: pip
+        cache-dependency-path: pyproject.toml
 
-        -   name: Update pip and install wheel
-            run: pip install -U pip wheel
+    - name: Update pip and install wheel
+      run: pip install -U pip wheel
 
-        -   name: Install Python package and dependencies
-            run: pip install -e .[pre-commit,tests]
+    - name: Install Python package and dependencies
+      run: pip install -e .[pre-commit,tests]
 
-        -   name: Run pre-commit
-            run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
+    - name: Run pre-commit
+      run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
 
-    tests:
+  tests:
 
-        runs-on: ubuntu-latest
-        timeout-minutes: 60
+    runs-on: ubuntu-latest
+    timeout-minutes: 60
 
-        strategy:
-            fail-fast: false
-            matrix:
-                python-version: ['3.8', '3.9', '3.10', '3.11']
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ['3.8', '3.9', '3.10', '3.11']
 
-        services:
-            rabbitmq:
-                image: rabbitmq:latest
-                ports:
-                -   5672:5672
+    services:
+      rabbitmq:
+        image: rabbitmq:latest
+        ports:
+        - 5672:5672
 
-        steps:
-        -   uses: actions/checkout@v2
+    steps:
+    - uses: actions/checkout@v2
 
-        -   name: Install Python ${{ matrix.python-version }}
-            uses: actions/setup-python@v4
-            with:
-                python-version: ${{ matrix.python-version }}
-                cache: 'pip'
-                cache-dependency-path: pyproject.toml
+    - name: Install Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python-version }}
+        cache: pip
+        cache-dependency-path: pyproject.toml
 
-        -   name: Install system dependencies
-            run: sudo apt update && sudo apt install postgresql
+    - name: Install system dependencies
+      run: sudo apt update && sudo apt install postgresql
 
-        -   name: Update pip and install wheel
-            run: pip install -U pip wheel
+    - name: Update pip and install wheel
+      run: pip install -U pip wheel
 
-        -   name: Install Python package and dependencies
-            run: pip install -e .[tests]
+    - name: Install Python package and dependencies
+      run: pip install -e .[tests]
 
-        -   name: Run pytest
-            env:
-                AIIDA_WARN_v3: true
-            run: pytest -sv tests
+    - name: Run pytest
+      env:
+        AIIDA_WARN_v3: true
+      run: pytest -sv tests

.pre-commit-config.yaml

@@ -1,36 +1,45 @@
 repos:
--   repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: 'v4.2.0'
-    hooks:
-    -   id: double-quote-string-fixer
-    -   id: end-of-file-fixer
-    -   id: fix-encoding-pragma
-    -   id: mixed-line-ending
-    -   id: trailing-whitespace
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v4.2.0
+  hooks:
+  - id: double-quote-string-fixer
+  - id: end-of-file-fixer
+  - id: fix-encoding-pragma
+  - id: mixed-line-ending
+  - id: trailing-whitespace
 
--   repo: https://github.com/ikamensh/flynt/
-    rev: '0.76'
-    hooks:
-    -   id: flynt
+- repo: https://github.com/ikamensh/flynt/
+  rev: '0.76'
+  hooks:
+  - id: flynt
 
--   repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: 'v0.1.6'
-    hooks:
-    -   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: pretty-format-toml
+    args: [--autofix]
+  - id: pretty-format-yaml
+    args: [--autofix]
+    exclude: tests/.*.yml
 
--   repo: local
-    hooks:
-    -   id: mypy
-        name: mypy
-        entry: mypy
-        args: [--config-file=pyproject.toml]
-        language: python
-        types: [python]
-        require_serial: true
-        pass_filenames: true
-        files: >-
-            (?x)^(
-                src/.*py|
-            )$
+- repo: https://github.com/astral-sh/ruff-pre-commit
+  rev: v0.1.6
+  hooks:
+  - id: ruff-format
+  - id: ruff
+    args: [--fix, --exit-non-zero-on-fix, --show-fixes]
+
+- repo: local
+  hooks:
+  - id: mypy
+    name: mypy
+    entry: mypy
+    args: [--config-file=pyproject.toml]
+    language: python
+    types: [python]
+    require_serial: true
+    pass_filenames: true
+    files: >-
+      (?x)^(
+        src/.*py|
+      )$