Development Guide

Note

If you have yet to do so, we recommend you first check out the tutorial to learn the basics of using the app.

Aurora is open-source and as such, welcomes community contribution. To contribute to the development of the Aurora ecosystem, we recommend following these steps:

1. Fork the plugin and app repositories

   • plugin: https://github.com/EmpaEconversion/aiida-aurora.git

   • app: https://github.com/EmpaEconversion/aiidalab-aurora.git

   Important

   Requires a GitHub account.

2. Install the app locally (see installation guide)

   1. Follow the local Docker-based installation guide of AiiDAlab

   2. Open AiiDAlab in the browser

   3. Open the AiiDAlab terminal and run the following code:

      mkdir ~/src
      
      cd ~/src
      git clone https://github.com/<your-github-username>/aiida-aurora.git
      cd aiida-aurora
      pip install -e .[testing,docs]
      
      cd ~/apps
      git clone https://github.com/<your-github-username>/aiidalab-aurora.git aurora
      cd aurora
      pip install -e .[docs]
      
      mkdir ~/aiida_run
      

3. Install tomato locally - run pip install tomato from the AiiDAlab terminal

4. Open a separate terminal and run tomato -vv to start the tomato server

5. From the main terminal, run ketchup status to verify that the server is up

6. Set up AiiDA by running the following from terminal: (see aiida setup for more information)

   verdi computer setup \
   --description "localhost running the tomato scheduler"
   --label "localhost"
   --hostname "localhost"
   --transport "core.local"
   --scheduler "tomato"
   --work_dir "/home/jovyan/aiida_run/"
   --mpirun_command "mpirun -np {tot_num_mpiprocs}"
   --mpiprocs_per_machine 1
   --shebang "#!/bin/bash"
   --prepend_text ""
   --append_text ""
   
   verdi computer configure core.local \
   --safe_interval: 0.0
   --use_login_shell: true
   
   verdi code create \
   --label "ketchup-local"
   --computer "localhost"
   --description "ketchup submit"
   --input_plugin "aurora.cycler"
   --on_computer true
   --remote_abs_path "/opt/conda/bin/ketchup"
   --use_double_quotes False
   --prepend_text ""
   --append_text ""
   

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Once you finish applying, committing, and pushing your changes, please create a PR to the EmpaEconversion organization and await review.