diff --git a/README.md b/README.md index 3f827dc..8940939 100644 --- a/README.md +++ b/README.md @@ -2,30 +2,54 @@ **THIS IS WORK IN PROGRESS - PULL REQUESTS & [SUGGESTIONS](https://github.com/aiidateam/aiida-code-registry/issues) HIGHLY WELCOME** -This repository collects configurations of simulation codes on public compute resources for direct setup in AiiDA. +This repository collects configurations of simulation codes on public compute resources for quick and easy setup in AiiDA. -## Importing computers into AiiDA +## Using the AiiDA code registry +In the following we'll take the example of [Piz Daint](https://www.cscs.ch/computers/piz-daint/), a HPC system at the Swiss National Supercomputing Centre. + +### `verdi computer setup` + + 1. Navigate to the [`daint.cscs.ch`](./daint.cscs.ch) folder in the GitHub web interface + 2. Select the partition you would like to run on, for example [`hybrid`](./daint.cscs.ch/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:///..../computer-setup.yaml +verdi computer setup --config https://raw.githubusercontent.com/aiidateam/aiida-code-registry/master/daint.cscs.ch/hybrid/computer-setup.yaml ``` -Some computers also require specific configuration options and provide a specific `computer-configure.yaml` file: +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 --config https:///..../computer-configure.yaml +verdi computer configure ssh daint-hybrid --config https://raw.githubusercontent.com/aiidateam/aiida-code-registry/master/daint.cscs.ch/hybrid/computer-configure.yaml ``` -Note: Some computers may need to be accessed via a proxy - e.g., for Piz Daint: +At this point, you should be able to successfully run: ``` -proxy_command: ssh @ela.cscs.ch netcat daint.cscs.ch 22 +verdi computer test daint-hybrid ``` -## Importing codes into AiiDA +### `verdi code setup` + +The [`daint.cscs.ch`](./daint.cscs.ch/) folder contains a [`codes`](./daint.cscs.ch/codes) subfolder with configuration files for individual codes. + +Just pick the ones you need and set them up: + ``` -verdi code setup --config https://.../code.yaml +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.