Run Python functions on a remote computer.
Project description
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
- Remote Execution: Seamlessly run Python functions on a remote computer.
- User-Friendly: Designed for users who are not familiar with AiiDA, simplifying the process of remote execution.
- Workflow Management: Construct workflows using WorkGraph with checkpoints, ensuring that intermediate states and results are preserved.
- 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
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