NFDI4Ing pyiron_base

This example implements the workflow defined by NFDI4Ing in pyiron_base. More details about the workflow are available in their repository and the corresponding publication.

Content of this repository:

• source/envs - separate conda environments for preprocessing, processing and postprocessing - copied from BAMresearch/NFDI4IngScientificWorkflowRequirements
• source - python scripts and template files for the workflow - copied from BAMresearch/NFDI4IngScientificWorkflowRequirements
• apt.txt - libGL and libeGL have to be installed via apt.
• basic.ipynb - Jupyter notebook using python subprocesses to executed the individual tasks based on the explanation in BAMresearch/NFDI4IngScientificWorkflowRequirements
• basic_variables.ipynb - similar to basic.ipynb just using variables to define file names only once.
• environment.yml - conda environment with pyiron_base to execute the workflow.
• example.ipynb - workflow implemented in pyiron_base using the create_job_class() function.
• postBuild - currently this example is based on a pre-release version of pyiron_base which is installed using the postBuild script.