Add continous deployment files (#84)

Add CD workflow and useful scripts.

.cla/version1/signatures.json

@@ -9,4 +9,4 @@
       "pullRequestNo": 81
     }
   ]
-}
+}

.github/workflows/cd.yml

@@ -0,0 +1,115 @@
+name: cd
+
+on:
+    push:
+        tags:
+        -   'v[0-9]+.[0-9]+.[0-9]+*'
+
+jobs:
+
+    validate-release-tag:
+
+        if: github.repository == 'aiidateam/aiida-hubbard'
+        runs-on: ubuntu-latest
+
+        steps:
+        -   name: Checkout source
+            uses: actions/checkout@v2
+
+        -   name: Set up Python 3.9
+            uses: actions/setup-python@v2
+            with:
+                python-version: '3.9'
+
+        -   name: Validate the tag version against the package version
+            run: python .github/workflows/validate_release_tag.py $GITHUB_REF
+
+    pre-commit:
+
+        needs: [validate-release-tag]
+        runs-on: ubuntu-latest
+
+        steps:
+        -   uses: actions/checkout@v2
+
+        -   name: Cache Python dependencies
+            uses: actions/cache@v1
+            with:
+                path: ~/.cache/pip
+                key: pip-pre-commit-${{ hashFiles('**/setup.json') }}
+                restore-keys:
+                    pip-pre-commit-
+
+        -   name: Set up Python
+            uses: actions/setup-python@v2
+            with:
+                python-version: '3.9'
+
+        -   name: Install Python 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 )
+
+    tests:
+
+        needs: [validate-release-tag]
+        runs-on: ubuntu-latest
+
+        strategy:
+            matrix:
+                python-version: ['3.9', '3.10', '3.11', '3.12']
+
+        services:
+            postgres:
+                image: postgres:12
+            rabbitmq:
+                image: rabbitmq:latest
+                ports:
+                -   5672:5672
+
+        steps:
+        -   uses: actions/checkout@v2
+
+        -   name: Cache Python dependencies
+            uses: actions/cache@v1
+            with:
+                path: ~/.cache/pip
+                key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/setup.json') }}
+                restore-keys:
+                    pip-${{ matrix.python-version }}-tests
+
+        -   name: Set up Python ${{ matrix.python-version }}
+            uses: actions/setup-python@v2
+            with:
+                python-version: ${{ matrix.python-version }}
+
+        -   name: Install Python dependencies
+            run: pip install -e .[tests]
+
+        -   name: Run pytest
+            run: pytest -sv tests
+
+    publish:
+
+        name: Publish to PyPI
+        needs: [pre-commit, tests]
+        runs-on: ubuntu-latest
+
+        steps:
+        -   name: Checkout source
+            uses: actions/checkout@v2
+
+        -   name: Set up Python 3.9
+            uses: actions/setup-python@v2
+            with:
+                python-version: '3.9'
+
+        -   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 }}

.github/workflows/update_changelog.py

@@ -0,0 +1,88 @@
+#!/bin/bash
+# -*- coding: utf-8 -*-
+"""Script for automatically updating the `CHANGELOG.md` based on the commits since the latest release tag."""
+from pathlib import Path
+import re
+import subprocess
+
+DEFAULT_CHANGELOG_SECTIONS = """
+### ‼️ Breaking changes
+
+
+### ✨ New features
+
+
+### 🗑️ Deprecations
+
+
+### 👌 Improvements
+
+
+### 🐛 Bug fixes
+
+
+### 📚 Documentation
+
+
+### 🔧 Maintenance
+
+
+### ⬆️ Update dependencies
+
+
+### 🧪 Tests
+
+
+### ♻️ Refactor
+
+"""
+
+
+def update_changelog():
+    """Update the `CHANGELOG.md` for a first draft of the release."""
+    print('🔍 Checking the current version number')
+    current_changelog = Path('CHANGELOG.md').read_text(encoding='utf-8')
+
+    from aiida_hubbard import __version__
+
+    if str(__version__) in current_changelog:
+        print('🛑 Current version already in `CHANGELOG.md`. Skipping...')
+        return
+
+    print('⬆️ Found updated version number, adapting `CHANGELOG.md`.')
+    tags = subprocess.run(['git', 'tag', '--sort=v:refname'], capture_output=True, check=True, encoding='utf-8').stdout
+    latest_tag = re.findall(r'(v\d\.\d\.\d)\n', tags)[-1]
+
+    print(f'🔄 Comparing with latest tag `{latest_tag}`.')
+    commits = subprocess.run(['git', 'log', "--pretty=format:'%h|%H|%s'", f'{latest_tag}..origin/master'],
+                             capture_output=True,
+                             check=True,
+                             encoding='utf-8').stdout
+
+    pr_pattern = re.compile(r'\(\S(?P<pr_number>\d+)\)')
+
+    changelog_message = f'## v{__version__}\n' + DEFAULT_CHANGELOG_SECTIONS
+
+    for commit in commits.splitlines():
+
+        # Remove the PR number from the commit message
+        pr_match = pr_pattern.search(commit)
+
+        if pr_match is not None:
+            pr_number = pr_match.groupdict()['pr_number']
+            commit = commit.replace(fr'(#{pr_number})', '')
+
+        # Add the commit hash (short) to link to the changelog
+        commit = commit.strip("'")
+        hash_short, hash_long, message = commit.split('|', maxsplit=2)
+        message += f' [[{hash_short}](https://github.com/aiidateam/aiida-hubbard/commit/{hash_long})]'
+        changelog_message += f'\n* {message}'
+
+    with Path('CHANGELOG.md').open('w', encoding='utf8') as handle:
+        handle.write(changelog_message + '\n\n' + current_changelog)
+
+    print("🚀 Success! Finalise the `CHANGELOG.md` and let's get this baby released.")
+
+
+if __name__ == '__main__':
+    update_changelog()

.github/workflows/validate_release_tag.py

@@ -0,0 +1,35 @@
+# -*- coding: utf-8 -*-
+"""Validate that the version in the tag label matches the version of the package."""
+import argparse
+import ast
+from pathlib import Path
+
+
+def get_version_from_module(content: str) -> str:
+    """Get the ``__version__`` attribute from a module.
+
+    .. note:: This has been adapted from :mod:`setuptools.config`.
+    """
+    try:
+        module = ast.parse(content)
+    except SyntaxError as 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__'
+        )
+    except StopIteration as exception:
+        raise IOError('Unable to find the `__version__` attribute in the module.') from exception
+
+
+if __name__ == '__main__':
+    parser = argparse.ArgumentParser()
+    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}'
+    tag_version = args.GITHUB_REF[11:]
+    package_version = get_version_from_module(Path('src/aiida_hubbard/__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