First things first¶
aiida-core installed, a few steps remain before starting to run calculations:
aiida-core package provides the workflow engine and database model, it relies on plugins for connecting to specific simulation codes.
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.
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')
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
-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 (when restarting the interpreter), but changes to the metadata will not.
For further details, see the Python packaging user guide.