Updates from PR https://github.com/aiidateam/aiida-plugin-cutter/pull/108

.github/workflows/ci.yml

@@ -1,6 +1,11 @@
 name: ci
 
-on: [push, pull_request]
+on:
+  push:
+    # only pushes to main trigger
+    branches: [main]
+  pull_request:
+    # always triggered
 
 jobs:
 
@@ -9,7 +14,7 @@ jobs:
     timeout-minutes: 30
     strategy:
       matrix:
-        python-version: ['3.10']
+        python-version: ['3.12']
         aiida-version: ['stable']
 
     services:
@@ -32,54 +37,49 @@ jobs:
           - 5672:5672
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v4
 
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v5
       with:
         python-version: ${{ matrix.python-version }}
-
-    - name: Install python dependencies
+    - name: Install project manager
       run: |
-        pip install --upgrade pip
-        pip install -e .[testing]
-
+        pip install hatch
     - name: Run test suite
       env:
-        # show timings of tests
         PYTEST_ADDOPTS: "--durations=0"
-      run: pytest --cov aiida_diff --cov-append .
+      run: |
+        hatch test --cover
 
   docs:
     runs-on: ubuntu-latest
     timeout-minutes: 15
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python 3.10
-      uses: actions/setup-python@v2
+    - uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
       with:
-        python-version: "3.10"
-    - name: Install python dependencies
+        python-version: ${{ matrix.python-version }}
+    - name: Install project manager
       run: |
-        pip install --upgrade pip
-        pip install -e .[docs]
+        pip install hatch
     - name: Build docs
-      run: cd docs && make
+      run: |
+        hatch run docs:build
 
-  pre-commit:
+  static-analysis:
     runs-on: ubuntu-latest
     timeout-minutes: 15
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python 3.10
-      uses: actions/setup-python@v2
+    - uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
       with:
-        python-version: "3.10"
-    - name: Install python dependencies
+        python-version: ${{ matrix.python-version }}
+    - name: Install project manager
       run: |
-        pip install --upgrade pip
-        pip install -e .[pre-commit,docs,testing]
-    - name: Run pre-commit
+        pip install hatch
+    - name: Run formatter and linter
       run: |
-        pre-commit install
-        pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
+        hatch fmt --check

.github/workflows/publish-on-pypi.yml

@@ -15,19 +15,19 @@ jobs:
     - name: Checkout repository
       uses: actions/checkout@v2
 
-    - name: Set up Python 3.10
-      uses: actions/setup-python@v1
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v5
       with:
-        python-version: '3.10'
+        python-version: '3.12'
 
-    - name: Install flit
+    - name: Install hatch
       run: |
         python -m pip install --upgrade pip
-        python -m pip install flit~=3.4
+        python -m pip install hatch~=1.12.0
 
     - name: Build and publish
       run: |
-        flit publish
+        hatch publish
       env:
-        FLIT_USERNAME: __token__
-        FLIT_PASSWORD:  ${{ secrets.pypi_token }}
+        HATCH_INDEX_USER: __token__
+        HATCH_INDEX_AUTH:  ${{ secrets.pypi_token }}

.pre-commit-config.yaml

@@ -1,39 +1,13 @@
-# Install pre-commit hooks via:
-# pre-commit install
 repos:
-- repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.4.0
-  hooks:
-    - id: end-of-file-fixer
-    - id: mixed-line-ending
-    - id: trailing-whitespace
-    - id: check-json
-
-- repo: https://github.com/asottile/pyupgrade
-  rev: v3.3.1
-  hooks:
-  - id: pyupgrade
-    args: ["--py37-plus"]
-
-- repo: https://github.com/PyCQA/isort
-  rev: 5.12.0
-  hooks:
-    - id: isort
-
-- repo: https://github.com/psf/black
-  rev: 22.12.0
-  hooks:
-    - id: black
-
 - repo: local
   hooks:
-  - id: pylint
+  - id: format
+    name: format
+    entry: hatch fmt -f
+    language: system
+    types: [python]
+  - id: lint
+    name: lint
+    entry: hatch fmt -l
     language: system
-    types: [file, python]
-    name: pylint
-    description: "This hook runs the pylint static code analyzer"
-    exclude: &exclude_files >
-      (?x)^(
-          docs/.*|
-      )$
-    entry: pylint
+    types: [python]

conftest.py

@@ -1,4 +1,5 @@
 """pytest fixtures for simplified testing."""
+
 import pytest
 
 pytest_plugins = ["aiida.manage.tests.pytest_fixtures"]

docs/source/conf.py

@@ -14,11 +14,10 @@
 import sys
 import time
 
+import aiida_diff
 from aiida import load_profile
 from aiida.storage.sqlite_temp import SqliteTempBackend
 
-import aiida_diff
-
 # -- AiiDA-related setup --------------------------------------------------
 
 # Load AiiDA profile
@@ -68,9 +67,7 @@
 
 current_year = str(time.localtime().tm_year)
 copyright_year_string = (
-    current_year
-    if current_year == copyright_first_year
-    else f"{copyright_first_year}-{current_year}"
+    current_year if current_year == copyright_first_year else f"{copyright_first_year}-{current_year}"
 )
 # pylint: disable=redefined-builtin
 copyright = f"{copyright_year_string}, {copyright_owners}. All rights reserved"
@@ -185,6 +182,7 @@
 # We should ignore any python built-in exception, for instance
 nitpick_ignore = [
     ("py:class", "Logger"),
+    ("py:class", "QbFields"),  # Warning started to appear with aiida 2.6
 ]
 
 
@@ -198,7 +196,7 @@ def run_apidoc(_):
     """
     source_dir = os.path.abspath(os.path.dirname(__file__))
     apidoc_dir = os.path.join(source_dir, "apidoc")
-    package_dir = os.path.join(source_dir, os.pardir, os.pardir, "aiida_diff")
+    package_dir = os.path.join(source_dir, os.pardir, os.pardir, "src", "aiida_diff")
 
     # In #1139, they suggest the route below, but this ended up
     # calling sphinx-build, not sphinx-apidoc
@@ -223,9 +221,7 @@ def run_apidoc(_):
 
     # See https://stackoverflow.com/a/30144019
     env = os.environ.copy()
-    env[
-        "SPHINX_APIDOC_OPTIONS"
-    ] = "members,special-members,private-members,undoc-members,show-inheritance"
+    env["SPHINX_APIDOC_OPTIONS"] = "members,special-members,private-members,undoc-members,show-inheritance"
     subprocess.check_call([cmd_path] + options, env=env)
 
 

examples/example_01.py

@@ -3,13 +3,12 @@
 
 Usage: ./example_01.py
 """
+
 from os import path
 
 import click
-
 from aiida import cmdline, engine
 from aiida.plugins import CalculationFactory, DataFactory
-
 from aiida_diff import helpers
 
 INPUT_DIR = path.join(path.dirname(path.realpath(__file__)), "input_files")
@@ -26,12 +25,12 @@ def test_run(diff_code):
         diff_code = helpers.get_code(entry_point="diff", computer=computer)
 
     # Prepare input parameters
-    DiffParameters = DataFactory("diff")
-    parameters = DiffParameters({"ignore-case": True})
+    diff_parameters = DataFactory("diff")
+    parameters = diff_parameters({"ignore-case": True})
 
-    SinglefileData = DataFactory("core.singlefile")
-    file1 = SinglefileData(file=path.join(INPUT_DIR, "file1.txt"))
-    file2 = SinglefileData(file=path.join(INPUT_DIR, "file2.txt"))
+    singlefile_data = DataFactory("core.singlefile")
+    file1 = singlefile_data(file=path.join(INPUT_DIR, "file1.txt"))
+    file2 = singlefile_data(file=path.join(INPUT_DIR, "file2.txt"))
 
     # set up calculation
     inputs = {