From 55afb85cbd724a2e36c8dfb4030a18acb82f1be2 Mon Sep 17 00:00:00 2001 From: Jusong Yu Date: Wed, 8 Nov 2023 23:54:02 +0100 Subject: [PATCH] Update README.md --- README.md | 50 ++------------------------------------------------ 1 file changed, 2 insertions(+), 48 deletions(-) diff --git a/README.md b/README.md index 708eace..6bf63ea 100644 --- a/README.md +++ b/README.md @@ -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 @@ -21,58 +21,12 @@ The easiest way to set up a computer and code is to use the resource setup widge -### 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: