Working with AiiDA¶
Command line interface¶
While many common functionalities are provided by either command-line tools
verdi) or the web interface, for fine tuning (or automatization)
it is useful to directly access the python objects and call their methods.
This is possible in two ways, either via an interactive shell, or writing and running a script. Both methods are described below.
- The calculation state
- Setting calculation properties
- Retrieving results
- AiiDA data types
- Automatic computation of k-point paths
- Export data nodes to various formats
As described in the section about calculations,
JobCalculation instances are submitted by the daemon to an external scheduler.
For this functionality to work, AiiDA needs to be able to interact with these schedulers.
Interfaces have been written for some of the most used schedulers.
- Directly querying in Django
- Directly querying in SQLAlchemy
- Using the QueryBuilder