Welcome to AiiDA’s documentation!¶
AiiDA is a sophisticated framework designed from scratch to be a flexible and scalable infrastructure for computational science. Being able to store the full data provenance of each simulation, and based on a tailored database solution built for efficient data mining implementations, AiiDA gives the user the ability to interact seamlessly with any number of HPC machines and codes thanks to its flexible plugin interface, together with a powerful workflow engine for the automation of simulations.
The software is available at http://www.aiida.net.
If you use AiiDA for your research, please cite the following work:
Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016); http://dx.doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.
This is the documentation of the AiiDA framework. For the first setup, configuration and usage, refer to the user’s guide below.
If, instead, you plan to add new plugins, or you simply want to understand AiiDA internals, refer to the developer’s guide.
User’s guide¶
- User’s guide
- Databases for AiiDA
- AiiDA Backup
- Installation and Deployment of AiiDA
- Setup of computers and codes
- Plug-ins for AiiDA
- Scripting with AiiDA
- StructureData tutorial
- Quantum Espresso PWscf user-tutorial
- Importing previously run Quantum ESPRESSO pw.x calculations: PwImmigrant
- Quantum Espresso PWscf immigration user-tutorial
- Quantum Espresso Phonon user-tutorial
- Quantum Espresso Car-Parrinello user-tutorial
- Wannier90 user-tutorial
- Quantum Espresso Projwfc user-tutorial
- Getting parsed calculation results
- Pseudopotential families tutorial
- Manually loading pseudopotentials
- The
verdi
commands - AiiDA schedulers
- Calculations
- Check the state of calculations
- Set calculation properties
- Comments
- Extracting data from the Database
- Querying in AiiDA
- AiiDA workflows
- Import structures from external databases
- Export data to external databases
- Run scripts and open an interactive shell with AiiDA
Other guide resources¶
Developer’s guide¶
- Developer’s guide
- Developer’s Guide For AiiDA
- AiiDA internals
- Developer calculation plugin tutorial - Integer summation
- Developer data plugin tutorial - Float summation
- Developer code plugin tutorial - Quantum Espresso
- Parser warnings policy
- Automated parser tests
- Workflow’s Guide For AiiDA
- Developer Workflow tutorial
- Verdi command line plugins
- Exporting structures to TCOD
- GIT cheatsheet
- Interesting online resources
- Set the push default behavior to push only the current branch
- View commits that would be pushed
- Switch to another branch
- Associate a local and remote branch
- Branch renaming
- Create a new (lightweight) tag
- Create a new branch from a given tag
- Disallow a branch deletion, or committing to a branch, on BitBucket
- Merge from a different repository
- Sphinx cheatsheet
- Properties
Modules provided with aiida¶
- Modules
- aiida.common
- aiida.transport documentation
- aiida.scheduler documentation
- aiida.cmdline documentation
- aiida.execmanager documentation
- aiida.backends.djsite documentation
- ORM documentation: generic aiida.orm
- ORM documentation: Data
- ORM documentation: Calculations
- Calculation parsers
- QueryTool documentation
- QueryBuilder documentation
- DbImporter documentation
- DbExporter documentation
- aiida.tools documentation