AiiDA plug-ins are input generators and output parsers, enabling the integration of codes into AiiDA calculations and workflows.
The plug-ins are not meant to completely automatize the calculation of physical properties. An underlying knowledge of how each code works, which flags it requires, etc. is still required. A total automatization, if desired, has to be implemented at the level of a workflow.
Plugins live in different repositories than AiiDA.
You can find a list of existing plugins on the AiiDA website or on the
aiida-registry (check the JSON version
or the human-readable version), the official location to register
and list plugins.
The plugins available for AiiDA are listed on the AiiDA homepage
For a plugin
aiida-diff hosted on PyPI,
pip install aiida-diff reentry scan -r aiida # notify aiida of new entry points
In case there is no PyPI package available, you can install the plugin directly from a source code repository, e.g.:
git clone https://github.com/aiidateam/aiida-diff pip install aiida-diff reentry scan -r aiida
Note: Instead of updating the reentry cache via
reentry scan -r aiida,
the same can be achieved from python:
from reentry import manager manager.scan(group_re='aiida')
pip install aiida-diff do?
- resolves and installs the dependencies on other python packages as specified in
- creates a folder
aiida_diff.egg-info/with metadata about the package
- if the
-eoption is given, creates a symbolic link from the python package search path to the
aiida-diffdirectory and puts the
.egg-infofolder there. Changes to the source code will be picked up by python without reinstalling, but changes to the metadata in
For further details, see the Python packaging user guide.