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/NFDI4IngScientificWorkflowRequirementssource
- python scripts and template files for the workflow - copied from BAMresearch/NFDI4IngScientificWorkflowRequirementsapt.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/NFDI4IngScientificWorkflowRequirementsbasic_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.