Using verdi to explore the AiiDA database
Objectives
- show a few useful ways to interact with aiida.
- gain some understanding of how to obtain more details on calculations
Introduction
While we do not aim at providing you with a full tutorial on AiiDA and its features, we would like to demonstrate shortly a few important commands and ideas to interact with AiiDA.
Setting up AiiDA-FLEUR
- Querying the status of AiiDA, e.g. its basic configuration.
verdi status
- Showing the computers and codes known to AiiDA:
verdi computer list
verdi code list
You can also type only the base command to get some help and for example see how to define a new code:
verdi code
The aiida-fleur command line interface also has some configuration options that you can view and manipulate with
aiida-fleur config. This command should be run in a terminal window.
Exploring processes run by AiiDA
One of the most valuable feature of AiiDA is the handling of the processes.
To list all processes (the -a switch is required to include also processes already finished, otherwise only running processes are shown). If the following command does not produce any output, please run some notebook with an example using the command-line interface of aiida-fleur first (e.g. F4).
verdi process list -a
Here you can see many processes, e.g.
- the workflows you start will launch a process named XXXXWorkChain
- Some pre/postprocessing is done by processes
- You will also find FleurCalculation processes that correspond to a FLEUR calculation run by AiiDA
To explore these processes in more detail the following command can be useful:
verdi calcjob gotocomputer PK
where PK corresponds to the key such a FleurCalculation. This command will open a shell on the computer in the directory in which the FLEUR calculation was performed. You can use it to explore in detail what was going on, why you perhaps got an error or to query further output of FLEUR.
Visualizing the Database
The idea of the AiiDA framework is to not only store the data of calculations, but also the connections between different steps. With this not only us but also other to track what was done in a calculation, to be able to reproduce it.
The cell below will take the a calculation and create a representation of the different nodes and connections that were made during the calculation.
PK=70 #Replace this number with a valid PK from your process list.
verdi node graph generate $PK
You will find a $PK.dot.pdf file which you can open.
Learn more
Beyond these very basic examples, you find more ways to interact with AiiDA in the aiida-fleur/AiiDA documentation