First things first

With aiida-core installed, a few steps remain before starting to run calculations:

  1. Install Plugins
  2. Setup a computer
  3. Setup a code

Install Plugins

While the aiida-core package provides the workflow engine and database model, it relies on plugins for connecting to specific simulation codes.

Search for AiiDA plugins on the AiiDA plugin registry. If a plugin for your code does not yet exist, you may need to write one.

Most plugins are hosted on the Python Package Index and can be installed as follows:

pip install aiida-diff  # install 'aiida-diff' plugin from PyPI
reentry scan -r aiida   # notify aiida of new entry points

If no PyPI package is available for a plugin, 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  # install 'aiida-diff' plugin from local folder
reentry scan -r aiida   # notify aiida of new entry points

After installing new plugins, restart the daemon using verdi daemon restart.

Note

The reentry cache can also be updated from python when access to the commandline is not available (e.g. in jupyter notebooks).

from reentry import manager
manager.scan(group_re='aiida')

Note

What does pip install aiida-diff do?

  • resolves and installs the dependencies on other python packages
  • creates a folder aiida_diff.egg-info/ with metadata about the package
  • if the -e option is given, creates a symbolic link from the python package search path to the aiida-diff directory and puts the .egg-info folder there. Changes to the source code will be picked up by python without reinstalling (when restarting the interpreter), but changes to the metadata will not.

For further details, see the Python packaging user guide.