Metadata-Version: 2.4
Name: aiida-pythonjob
Version: 0.2.0
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.
License-File: LICENSE
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: ase
Requires-Dist: cloudpickle
Provides-Extra: dev
Requires-Dist: hatch; extra == 'dev'
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/)

`PythonJob` allows users to run Python functions on a remote computer. It is designed to enable users from non-AiiDA communities to run their Python functions remotely and construct workflows with checkpoints, maintaining all data provenance. For instance, users can use ASE's calculator to run a DFT calculation on a remote computer directly.

## Key Features

1. **Remote Execution**: Seamlessly run Python functions on a remote computer.
2. **User-Friendly**: Designed for users who are not familiar with AiiDA, simplifying the process of remote execution.
3. **Workflow Management**: Construct workflows using WorkGraph with checkpoints, ensuring that intermediate states and results are preserved.
4. **Data Provenance**: Maintain comprehensive data provenance, tracking the full history and transformations of data.



## 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 PythonJob.


## License
[MIT](http://opensource.org/licenses/MIT)
