https://github.com/aiidateam/aiida-pythonjob

Run Python functions on a remote computer.
https://github.com/aiidateam/aiida-pythonjob

aiida hpc workflow

Last synced: about 2 months ago
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Run Python functions on a remote computer.

• Host: GitHub
• URL: https://github.com/aiidateam/aiida-pythonjob
• Owner: aiidateam
• License: mit
• Created: 2024-11-18T16:16:52.000Z (7 months ago)
• Default Branch: main
• Last Pushed: 2025-04-01T14:17:33.000Z (2 months ago)
• Last Synced: 2025-04-13T04:05:20.700Z (about 2 months ago)
• Topics: aiida, hpc, workflow
• Language: Python
• Homepage: https://aiida-pythonjob.readthedocs.io/en/latest/
• Size: 155 KB
• Stars: 1
• Watchers: 3
• Forks: 2
• Open Issues: 6
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# 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)