AiiDA resource registry

THIS IS WORK IN PROGRESS - PULL REQUESTS & SUGGESTIONS HIGHLY WELCOME

This repository collects configurations of compute resources and code for quick and easy setup in AiiDA.

The registry computers and codes database are released as JSON files on: https://aiidateam.github.io/aiida-resource-registry/

Using the AiiDA resource registry

In the following, we'll take the example of Piz Daint, an HPC system at the Swiss National Supercomputing Centre.

On AiiDAlab with resource setup widget

The easiest way to set up a computer and code is to use the resource setup widget in AiiDAlab.

1. Open the AiiDAlab sidebar
2. Click on the "Resource setup" button
3. Select the computer and code you would like to set up

Contributing to this repository

We highly appreciate help in keeping the configurations up to date and adding new simulation codes & computers.

1. Fork this repository
2. Add your computer/code
3. Create a Pull Request

In order to test if your configuration and file/folder structure is correct, you can generate the JSON files locally:

pip install -r scripts/requirements.txt
python scripts/generate_json.py