unkcpz / aiida-code-registry

Registry of simulation codes and computers for easy setup in AiiDA.

AiiDA code registry

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

This repository collects configurations of simulation codes on public compute resources for quick and easy setup in AiiDA.

Using the AiiDA code registry

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

verdi computer setup

1. Navigate to the daint.cscs.ch folder in the GitHub web interface
2. Select the partition you would like to run on, for example hybrid
3. Click on the computer-setup.yaml file and click on the "Raw" button to get a direct link to the file

Now use this link to set up the computer directly via the verdi command line:

verdi computer setup --config https://raw.githubusercontent.com/aiidateam/aiida-code-registry/master/daint.cscs.ch/hybrid/computer-setup.yaml

You can overwrite any of the parameters provided in the yaml file by appending the corresponding option to the command, e.g. --label my-computer-label to overwrite the default computer label daint-hybrid.

Note: Alternatively, you can first create a local clone of the aiida-code-registry and pass the the local file path of the yaml file to the --config option.

verdi computer configure

Some computers require specific configuration options (e.g. to jump over a login node) and provide a dedicated computer-configure.yaml file.

You'll find it in the same folder:

verdi computer configure ssh daint-hybrid --config https://raw.githubusercontent.com/aiidateam/aiida-code-registry/master/daint.cscs.ch/hybrid/computer-configure.yaml

At this point, you should be able to successfully run:

verdi computer test daint-hybrid

verdi code setup

The daint.cscs.ch folder contains a codes subfolder with configuration files for individual codes.

Just pick the ones you need and set them up:

verdi code setup --config https://raw.githubusercontent.com/aiidateam/aiida-code-registry/master/daint.cscs.ch/codes/cp2k-8.1-hybrid.yaml

Note: You will be prompted for the computer label (which you can avoid by appending --computer daint-hybrid to the command).

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