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unkcpz authored Nov 8, 2023
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Expand Up @@ -8,7 +8,7 @@ The registry computers and codes database are released as JSON files on: https:/

## Using the AiiDA resource 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.
In the following, we'll take the example of [Piz Daint](https://www.cscs.ch/computers/piz-daint/), an HPC system at the Swiss National Supercomputing Centre.

### On AiiDAlab with resource setup widget

Expand All @@ -21,58 +21,12 @@ The easiest way to set up a computer and code is to use the resource setup widge
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### On a local AiiDA installation

Note: Not yet support template of configuration files for local AiiDA installation.

#### `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://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`](./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://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
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:
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