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 direct setup in AiiDA.

Importing computers into AiiDA

verdi computer setup --config https:///..../computer-setup.yaml

Some computers also require specific configuration options and provide a specific computer-configure.yaml file:

verdi computer configure ssh <computer-name> --config https:///..../computer-configure.yaml

Note: Some computers may need to be accessed via a proxy - e.g., for Piz Daint:

proxy_command: ssh <username>@ela.cscs.ch netcat daint.cscs.ch 22

verdi code setup --config https://.../code.yaml

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