aiida-core version: 1.0.0b6
Welcome to AiiDA’s documentation!¶
AiiDA is a python framework that aims to help researchers with managing complex workflows and making them fully reproducible.
- Workflows: Write complex, auto-documenting workflows in python, linked to arbitrary executables on local and remote computers. The event-based workflow engine supports tens of thousands of processes per hour with full checkpointing.
- Data provenance: Automatically track inputs, outpus & metadata of all calculations in a provenance graph for full reproducibility. Perform fast queries on graphs containing millions of nodes.
- HPC interface: Move your calculations to a different computer by changing one line of code. AiiDA is compatible with schedulers like SLURM, PBS Pro, torque, SGE or LSF out of the box.
- Plugin interface: Extend AiiDA with plugins for new simulation codes (input generation & parsing), data types, schedulers, transport modes and more.
- Open Science: Export subsets of your provenance graph and share them with peers or make them available online for everyone on the Materials Cloud.
- Open source: AiiDA is released under the MIT open source license.
See also the AiiDA home page.
- The AiiDA tutorials are a good place to get started with using AiiDA.
- Afterwards, you might want to install AiiDA on your machine.
- For setting up a production environment, you may find the configuration section helpful.
- For the advanced, there is the complete AiiDA API reference (including a Module Index), and of course you can always peek into the code on the AiiDA git repository.
- If you wish to start developing a plugin for AiiDA the Basics section is a good place to start.
- Practical information concerning how to set up your development environment and how to contribute to aiida core can be found on the AiiDA Wiki.
- You are also more than welcome to join the AiiDA mailing list or contribute to aiida-core on GitHub.
How to cite¶
If you use AiiDA for your research, please cite the following work: