AiiDA-PythonJob

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

    pip install aiida-pythonjob

To install the latest version from source, first clone the repository and then install using pip:

git clone https://github.com/aiidateam/aiida-pythonjob
cd aiida-pythonjob
pip install -e .

Documentation

Explore the comprehensive documentation to discover all the features and capabilities of AiiDA Workgraph.

License

MIT