aiida-pythonjob 0.1.0__tar.gz

aiida_pythonjob-0.1.0/.github/workflows/ci.yml

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+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

aiida_pythonjob-0.1.0/.github/workflows/python-publish.yml

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+# 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 }}

aiida_pythonjob-0.1.0/.gitignore

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+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+cover/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+.pybuilder/
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+#   For a library or package, you might want to ignore these files since the code is
+#   intended to run in multiple environments; otherwise, check them in:
+# .python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# poetry
+#   Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
+#   This is especially recommended for binary packages to ensure reproducibility, and is more
+#   commonly ignored for libraries.
+#   https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
+#poetry.lock
+
+# pdm
+#   Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
+#pdm.lock
+#   pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
+#   in version control.
+#   https://pdm.fming.dev/latest/usage/project/#working-with-version-control
+.pdm.toml
+.pdm-python
+.pdm-build/
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
+
+# pytype static type analyzer
+.pytype/
+
+# Cython debug symbols
+cython_debug/
+
+# PyCharm
+#  JetBrains specific template is maintained in a separate JetBrains.gitignore that can
+#  be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
+#  and can be added to the global gitignore or merged into this file.  For a more nuclear
+#  option (not recommended) you can uncomment the following to ignore the entire idea folder.
+#.idea/

aiida_pythonjob-0.1.0/.pre-commit-config.yaml

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+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]

aiida_pythonjob-0.1.0/.readthedocs.yml

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+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

aiida_pythonjob-0.1.0/LICENSE

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+MIT License
+
+Copyright (c) 2024 AiiDA team
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

aiida_pythonjob-0.1.0/PKG-INFO

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+Metadata-Version: 2.3
+Name: aiida-pythonjob
+Version: 0.1.0
+Summary: Run Python functions on a remote computer.
+Project-URL: Source, https://github.com/aiidateam/aiida-pythonjob
+Author-email: Xing Wang <xingwang1991@gmail.com>
+License: MIT License
+        
+        Copyright (c) 2024 AiiDA team
+        
+        Permission is hereby granted, free of charge, to any person obtaining a copy
+        of this software and associated documentation files (the "Software"), to deal
+        in the Software without restriction, including without limitation the rights
+        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+        copies of the Software, and to permit persons to whom the Software is
+        furnished to do so, subject to the following conditions:
+        
+        The above copyright notice and this permission notice shall be included in all
+        copies or substantial portions of the Software.
+        
+        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+        SOFTWARE.
+Keywords: aiida,plugin
+Classifier: Development Status :: 3 - Alpha
+Classifier: Framework :: AiiDA
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Natural Language :: English
+Classifier: Programming Language :: Python
+Requires-Python: >=3.9
+Requires-Dist: aiida-core<3,>=2.3
+Requires-Dist: cloudpickle
+Requires-Dist: voluptuous
+Provides-Extra: docs
+Requires-Dist: furo; extra == 'docs'
+Requires-Dist: markupsafe<2.1; extra == 'docs'
+Requires-Dist: nbsphinx; extra == 'docs'
+Requires-Dist: sphinx; extra == 'docs'
+Requires-Dist: sphinx-gallery; extra == 'docs'
+Requires-Dist: sphinx-rtd-theme; extra == 'docs'
+Requires-Dist: sphinxcontrib-contentui; extra == 'docs'
+Requires-Dist: sphinxcontrib-details-directive; extra == 'docs'
+Provides-Extra: pre-commit
+Requires-Dist: pre-commit~=3.5; extra == 'pre-commit'
+Description-Content-Type: text/markdown
+
+# 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)

aiida_pythonjob-0.1.0/README.md

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+# 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)

aiida_pythonjob-0.1.0/docs/Makefile

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+# 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)

aiida_pythonjob-0.1.0/docs/environment.yml

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

aiida_pythonjob-0.1.0/docs/gallery/autogen/GALLERY_HEADER.rst

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+===========
+Quick Start
+===========