Ansible Role: marvel-nccr.aiida

This Ansible role installs and sets up AiiDA on Ubuntu, RHEL, CentOS, and Fedora.

Role Features:

• Installs and starts PostgreSQL and RabbitMQ services
• Installs a specific Python version
• Creates a 'aiida' Python virtual environment to install aiida-core and plugins
• Creates another Python virtual environment called 'jupyter' to install Jupyter and Jupyter Lab, linking it as a kernel
• Adds virtualenwrapper for easy management of virtual environments
• Sets up an AiiDA profile and starts the daemon
• Starts the AiiDA REST API
• Configures localhost codes for AiiDA plugins
• Sets up pseudopotential families in the AiiDA profile

Installation

Run the following command to install:

ansible-galaxy install marvel-nccr.aiida

Role Variables

Check the defaults/main.yml file for available variables.

Example Playbook

Here’s a simple example of how to use this role:

- hosts: servers
  roles:
    - role: marvel-nccr.aiida

For full JupyterLab functionality, install Node.js using geerlingguy.nodejs:

- hosts: servers
  tasks:
    - include_role:
        name: geerlingguy.nodejs
      vars:
        nodejs_version: 12.x
        nodejs_install_npm_user: root
    - include_role:
        name: marvel-nccr.aiida

Note: When creating a Docker container, set jupyter_ip: "0.0.0.0" for aiida-jupyterlab to expose the port correctly.

Usage

After running, you can "activate" the AiiDA environment in the terminal:

$ workon aiida
(aiida) $ verdi status

To start Jupyter Lab server:

$ aiida-jupyterlab

Open the provided URL in your browser to access the notebook.

Development and Testing

This role uses Molecule and Docker for testing.

1. After installing Docker, clone the repository:

   git clone https://github.com/marvel-nccr/ansible-role-aiida marvel-nccr.aiida
   cd marvel-nccr.aiida
   

2. Install requirements and run tests:

   pip install -r requirements.txt  # Installs molecule
   molecule test  # runs tests
   

3. Or use tox:

   pip install tox
   tox
   

To manually test the Docker container:

tox converge

Use the VS Code Docker extension for easy interaction with the container.

Code Style

The code style is checked with pre-commit:

pip install pre-commit
pre-commit run --all

Deployment

Deployment to Ansible Galaxy is automated via GitHub Actions. Tag a release as vX.Y.Z to start the CI and release process, which only completes if tests pass.

License

MIT License

Contact

For inquiries about Quantum Mobile and related Ansible roles, please reach out to the AiiDA mailing list.