Verdi shell

By running verdi shell on the terminal, a new interactive IPython shell will be opened (this requires that IPython is installed on your computer).

Note that simply opening IPython and loading the AiiDA modules will not work (unless you perform the operations described in the following section) because the database settings are not loaded by default and AiiDA does not know how to access the database.

Moreover, by calling verdi shell, you have the additional advantage that some classes and modules are automatically loaded. In particular the following modules/classes are already loaded and available:

from aiida.orm import Node, Code, Data, Computer, Group
from aiida.plugins import DataFactory, CalculationFactory


It is possible to customize the shell by adding modules to be loaded automatically, thanks to the verdi config command.

A further advantage is that bash completion is enabled, allowing to press the TAB key to see available submethods of a given object (see for instance the documentation of the ResultManager).

Python scripts

Alternatively, if you do not need an interactive shell but you prefer to write a script and then launch it from the command line, you can just write a standard python .py file. The only modification that you need to do is to add, at the beginning of the file and before loading any other AiiDA module, the following two lines:

from aiida import load_profile

that will load the database settings and allow AiiDA to reach your database. Then, you can load as usual python and AiiDA modules and classes, and use them. If you want to have the same environment of the verdi shell interactive shell, you can also add (below the load_profile call) the following lines:

from aiida.orm import Code, Computer, Data, Node
from aiida.plugins import CalculationFactory, DataFactory

or simply import the only modules that you will need in the script.

While this method will work, we strongly suggest to use instead the verdi run command, described here below.

The verdi run command and the runaiida executable

In order to simplify the procedure described above, it is possible to execute a python file using verdi run: this command will accept as parameter the name of a file, and will execute it after having loaded the modules described above.

The command verdi run has the additional advantage of adding all stored nodes to suitable special groups, of type, for later usage. You can get the list of all these groups with the command:

verdi group list -t

Some further command line options of verdi run allow the user to fine-tune the autogrouping behavior; for more details, refer to the output of verdi run -h. Note also that further command line parameters to verdi run are passed to the script as sys.argv.

Finally, we also defined a runaiida command, that simply will pass all its parameters to verdi run. The reason for this is that one can define a new script to be run with verdi run, add as the first line the shebang command #!/usr/bin/env runaiida, and give to the file execution permissions, and the file will become an executable that is run using AiiDA. A simple example could be:

#!/usr/bin/env runaiida
import sys

pk = int(sys.argv[1])
node = load_node(pk)
print "Node {} is: {}".format(pk, repr(node))

import aiida
print "AiiDA version is: {}".format(aiida.get_version())