This is an example project on howto include script jobs in pyiron.
create a conda environment either locally (as shown here) using
conda env create -f --prefix ./conda-env environment.yml
Alternative, you could also use the script
make_environment.sh
that either creates a new local environment or updates the existing one.
Afterwards, activate the conda environment
conda activate ./conda-env
and execute the script that creates a "~.pyiron" config file with the information where the scripts for the new script jobs are located.
python pyiron/pyiron_config.py
script jobs have to be added to the resources/templates directory. Just add a new directory (the name is then automtically the jobname in pyiron) and add an input.json and a script.py in the newly created directory.
The script.py should include your job definition, whereas the input.json defines standard parameters that can be changed.