pyiron_apt

APT analysis with pyiron(_workflows)

Collection of nodes/pyiron jobs to collaboratively develop APT workflows.

Part of IUC09 NFDI-MatWerk.

A summary of the status quo is provided here.

Getting started

Create an environment with conda:

conda env create -f environment.yml

After creating the environment, activate it by

conda activate pyiron_apt

And start jupyter lab

jupyter lab

Trying the notebooks

• First download data using 01_download_data.ipynb, or use your own dataset.
• Composition Space workflow: 02_workflow_compositionspace.ipynb contains Composition space workflow.
• Paraprobe workflow: 03_workflow_paraprobe.ipynb
• Mixed workflow: combine both tools 04_mixed_workflow.ipynb

TIP: Press Tab to use auto-complete to browse through the available options.

The nodes used in the workflow are available in the nodes folder. To add new nodes, and for a tutorial on how to do this, see the pyiron_workflow repository, especially quickstart and deepdive.

Fixing and reporting bugs

• For adding nodes, open a pull request to this repo.
• To fix bugs, please open an issue, and add a PR to this repo.

Compositing the scientific workflow

• Please see above.

TO-DO

• [Enhancement] Set up actions and such with pyiron module template
• [Bug] paraprobe_transcoder.py has wrong imports; which needs to be fixed in the conda package. For the moment, the working file is included here.