Workflow’s Guide For AiiDA¶
Creating new workflows¶
New user specific workflows should be importable by python.
The simplest thing is to put them in aiida/workflows/user
.
A better option, if the workflow is general enough to be of
interest for the community, is to
create a new AiiDA plugin containing the workflow and install it
(you can check the documentation on how to make new plugin repositories).
In the first case, put __init__.py
files in all subdirectories
of aiida/workflows/user
to be able to import any workflows. Also, it may be a good
idea to create a specific workflow factory to load easily workflows of the subdirectory.
To do so place in your __init__.py
file in the main workflow directory
(e.g. in aiida/workflows/user/myname/__init__.py
in the example above):
from aiida.orm.workflow import Workflow
def MynameWorkflowFactory(module):
"""
Return a suitable Workflow subclass for the workflows defined here.
"""
from aiida.common.pluginloader import BaseFactory
return BaseFactory(module, Workflow, "aiida.workflows.user.myname")
In this example, a workflow located in e.g. aiida/workflows/user/myname/foldername/plugin.py
can be loaded simply by typing:
MynameWorkflowFactory('foldername.plugin')
Note
The class name of the workflow should be compliant with the BaseFactory
syntax. In the above example, it should be called PluginWorkflow
otherwise
the workflow factory won’t work.
You can also customize your verdi shell by adding this function to the modules to be loaded automatically – see here for more information.