Installation

Requirements

To work with aiida-workgraph, you’ll need:

• aiida-core (can also be installed directly with aiida-workgraph as it is a dependency)

• a working AiiDA profile (e.g., using AiiDA’s verdi presto)

Please refer to the documentation of aiida-core for detailed instructions on AiiDA profile creation.

Using pip

The recommended method of installation is to use the Python package manager pip:

$ pip install aiida-workgraph

This will install the latest stable version that was released to PyPI (including all required dependencies).

From source

To install the package from source, first clone the repository from GitHub and then install using pip:

$ git clone https://github.com/aiidateam/aiida-workgraph
$ cd aiida-workgraph
$ pip install -e .

Note

The -e flag will install the package in editable mode, meaning that changes to the source code will be automatically picked up. Without this flag, the package is installed as a regular copy, and you would need to reinstall it each time you make changes to the source code.

GUI

In addition to the main aiida-workgraph Python package, we also provide a graphical user interface (GUI), which can be installed as follows:

$ pip install aiida-gui-workgraph

Warning

Experimental Feature

The GUI is still an experimental feature and under active development. Changes may be applied in future versions. Use with caution in production environments.