Move PythonJob from aiida-workgraph to here

.github/workflows/ci.yml

@@ -0,0 +1,85 @@
+name: ci
+
+on:
+  push:
+    # only pushes to main trigger
+    branches: [main]
+  pull_request:
+    # always triggered
+
+jobs:
+
+  tests:
+    runs-on: ubuntu-latest
+    timeout-minutes: 30
+    strategy:
+      matrix:
+        python-version: ['3.12']
+        aiida-version: ['stable']
+
+    services:
+      postgres:
+        image: postgres:10
+        env:
+          POSTGRES_DB: test_aiida
+          POSTGRES_PASSWORD: ''
+          POSTGRES_HOST_AUTH_METHOD: trust
+        options: >-
+          --health-cmd pg_isready
+          --health-interval 10s
+          --health-timeout 5s
+          --health-retries 5
+        ports:
+          - 5432:5432
+      rabbitmq:
+        image: rabbitmq:latest
+        ports:
+          - 5672:5672
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install project manager
+      run: |
+        pip install hatch
+    - name: Run test suite
+      env:
+        PYTEST_ADDOPTS: "--durations=0"
+      run: |
+        hatch test --cover
+
+  docs:
+    runs-on: ubuntu-latest
+    timeout-minutes: 15
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install project manager
+      run: |
+        pip install hatch
+    - name: Build docs
+      run: |
+        hatch run docs:build
+
+  static-analysis:
+    runs-on: ubuntu-latest
+    timeout-minutes: 15
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install project manager
+      run: |
+        pip install hatch
+    - name: Run formatter and linter
+      run: |
+        hatch fmt --check

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

@@ -0,0 +1,33 @@
+name: Publish on PyPI
+
+on:
+  push:
+    tags:
+      # After vMajor.Minor.Patch _anything_ is allowed (without "/") !
+      - v[0-9]+.[0-9]+.[0-9]+*
+
+jobs:
+  publish:
+    runs-on: ubuntu-latest
+    if: github.repository == 'aiidateam/aiida-pythonjob' && startsWith(github.ref, 'refs/tags/v')
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v5
+      with:
+        python-version: '3.12'
+
+    - name: Install hatch
+      run: |
+        python -m pip install --upgrade pip
+        python -m pip install hatch~=1.12.0
+
+    - name: Build and publish
+      run: |
+        hatch publish
+      env:
+        HATCH_INDEX_USER: __token__
+        HATCH_INDEX_AUTH:  ${{ secrets.pypi_token }}

.pre-commit-config.yaml

@@ -0,0 +1,13 @@
+repos:
+- repo: local
+  hooks:
+  - id: format
+    name: format
+    entry: hatch fmt -f
+    language: system
+    types: [python]
+  - id: lint
+    name: lint
+    entry: hatch fmt -l
+    language: system
+    types: [python]

.readthedocs.yml

@@ -0,0 +1,13 @@
+version: 2
+
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.12"
+
+python:
+  install:
+    - method: pip
+      path: .
+      extra_requirements:
+        - docs

docs/Makefile

@@ -0,0 +1,20 @@
+# Minimal makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line, and also
+# from the environment for the first two.
+SPHINXOPTS    ?=
+SPHINXBUILD   ?= sphinx-build
+SOURCEDIR     = source
+BUILDDIR      = build
+
+# Put it first so that "make" without argument is like "make help".
+help:
+	@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
+
+.PHONY: help Makefile
+
+# Catch-all target: route all unknown targets to Sphinx using the new
+# "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).
+%: Makefile
+	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)

docs/environment.yml

@@ -0,0 +1,7 @@
+name: base
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - aiida-core
+  - aiida-core.services

docs/gallery/autogen/GALLERY_HEADER.rst

@@ -0,0 +1,3 @@
+===========
+Quick Start
+===========