Move PythonJob from aiida-workgraph to here

.github/workflows/ci.yml

@@ -0,0 +1,91 @@
+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 pytest pytest-cov
+    - name: Run test suite
+      env:
+        PYTEST_ADDOPTS: "--durations=0"
+        AIIDA_WARN_v3: 1
+      run: |
+        hatch test --cover
+    - name: Upload coverage reports to Codecov
+      uses: codecov/codecov-action@v5
+      with:
+        token: ${{ secrets.CODECOV_TOKEN }}
+
+
+  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/python-publish.yml

@@ -0,0 +1,40 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+permissions:
+  contents: read
+
+jobs:
+  deploy:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v3
+    - name: Set up Python
+      uses: actions/setup-python@v3
+      with:
+        python-version: '3.x'
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install build
+    - name: Build package
+      run:
+        python -m build
+    - name: Publish package
+      uses: pypa/gh-action-pypi-publish@27b31702a0e7fc50959f5ad993c78deac1bdfc29
+      with:
+        user: __token__
+        password: ${{ secrets.PYPI_API_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 +1,24 @@
+version: 2
+
+build:
+  os: "ubuntu-22.04"
+  tools:
+    python: "miniconda3-3.12-24.1" # note that libmamba-solver is available since 22.1
+    nodejs: "20" # maybe need to be also miniconda
+  jobs:
+    post_create_environment:
+      - python -m pip install --no-cache-dir .[docs]
+      - python -m pip install --exists-action=w --no-cache-dir -r docs/requirements.txt
+      - rabbitmq-server -detached
+      - sleep 5
+      - rabbitmq-diagnostics status
+      - verdi presto
+      - verdi daemon start
+      - verdi status
+
+conda:
+  environment: docs/environment.yml
+
+# Build from the docs/ directory with Sphinx
+sphinx:
+  configuration: docs/source/conf.py

README.md

@@ -1 +1,31 @@
-# aiida-pythonjob
+# AiiDA-PythonJob
+[![PyPI version](https://badge.fury.io/py/aiida-pythonjob.svg)](https://badge.fury.io/py/aiida-pythonjob)
+[![Unit test](https://github.com/aiidateam/aiida-pythonjob/actions/workflows/ci.yml/badge.svg)](https://github.com/aiidateam/aiida-pythonjob/actions/workflows/ci.yml)
+[![codecov](https://codecov.io/gh/aiidateam/aiida-pythonjob/branch/main/graph/badge.svg)](https://codecov.io/gh/aiidateam/aiida-pythonjob)
+[![Docs status](https://readthedocs.org/projects/aiida-pythonjob/badge)](http://aiida-pythonjob.readthedocs.io/)
+
+Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, error-resistant, and remote execution capabilities.
+
+
+
+## Installation
+
+```console
+    pip install aiida-pythonjob
+```
+
+To install the latest version from source, first clone the repository and then install using `pip`:
+
+```console
+git clone https://github.com/aiidateam/aiida-pythonjob
+cd aiida-pythonjob
+pip install -e .
+```
+
+
+## Documentation
+Explore the comprehensive [documentation](https://aiida-pythonjob.readthedocs.io/en/latest/) to discover all the features and capabilities of AiiDA Workgraph.
+
+
+## License
+[MIT](http://opensource.org/licenses/MIT)

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
+===========