Quickstart Guide for Executing a Workflow

pyiron

  • ensure you have access to unix-like environment:
    • Linux & macOS will work right away
      1. install conda link to conda. We suggest to install the miniforge distribution, but any conda/mamba installation will work just fine.
      2. create a new environment based on environment.yml located in the unzipped folder: conda env create -f environment.yml. Some workflows may not provide the section name: <env_name> line in environment.yml. In this case you may alter the command to conda env create -f environment.yml -n <env_name>
      3. usually, pyiron and it’s dependencies should be installed in the environment creation process. For more a detailed instruction on how to install pyiron, we refer to the pyiron documentation.
      4. start a jupyter session, e.g. jupyter lab
      5. open the notebook <workflowname>.ipynb and execute the workflow (i.e. run the notebook cells).
    • windows: use wsl or anacondaprompt. It’s strongly suggested to use wsl, as it will ensure you can use all of the following instructions & suggestions right away. With wsl, follow the linux instructions from above. If you choose to use anacondaprompt, you already have access to a conda installation and may start from step 2 onward.

SimStack:


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