Installing the Plugin¶
It is strongly recommended to install the plugin using the conda package manager which will also install the required RabbitMQ and PostgreSQL services. However, you may also install the plugin using either pip or directly from the plugin’s source code.
Be advised that the installation via
pip or directly from source will not install the required RabbitMQ or PostgreSQL services automatically!
While this allows you to use RabbitMQ or PostgreSQL installations already available on your system, it requires more manual work to get AiiDA setup and running.
Thus, these installation routes are considered suitable only for advanced AiiDA users.
After the plugin has been installed you can check if the installation was successful by running the command
$ reentry scan $ verdi plugin list aiida.calculations Registered entry points for aiida.calculations: * arithmetic.add * cusp.vasp * templatereplacer
The output of this command should now contain the new calculation entry point
Independent of the method you chose to install the plugin never forget to run
reentry after successful installation in order to discover the newly added entry points using the command:
$ reentry scan
If this post-installation step is skipped new entry points installed by the plugin will not be discoverable and the plugin will not work as expected.
Installing via Conda (recommended)¶
To install the plugin via the
conda installer Anaconda needs to be installed on your machine first.
Consult the conda installation guide for more information on how to install Anaconda on your system.
Instead of installing the full Anaconda distribution you may also install the more lightweight Miniconda distribution which will take up less disk space.
Once Anaconda (or Miniconda) is installed on your system you may install the plugin using
conda by running the command
$ conda create --name aiida-cusp -c conda-forge aiida-cusp aiida-core.services
The command shown above will create a new python environment named aiida-cusp and installs the plugin and all required dependencies to that environment.
After the installation has finished we can activate the newly created environment and run the
reentry scan command to discover the added entry points:
$ conda activate aiida-cusp (aiida-cusp) $ reentry scan
If the installation was successful the new calculation entry point
cusp.vasp should now be available from the
verdi command line:
(aiida-cusp) $ verdi plugin list aiida.calculations Registered entry points for aiida.calculations: * arithmetic.add * cusp.vasp * templatereplacer
If the new entry point
cusp.vasp is disovered correctly please proceed with the next step to finalize the plugin’s installation.
Installing via PIP (advanced)¶
To install the plugin via the
pip installer run the command
$ pip install aiida-cusp
which will install the plugin and the required dependencies using the resources available from the python package index (PyPi).
Installing from Source (advanced)¶
Alternatively to the previous installation methods, install the plugin directly from source by cloning the plugin’s repository. After cloning go to the source root directory containing the project’s setup.py and run
$ python setup.py install