workflow-documentation

Purpose of the repository

As a central repository, here the workflows are documented. A guide for development of pyiron workflows can be also added here.

Pyiron workflows

pyiron workflows consist of jupyter notebook or more jupyter notebooks plus the conda environment.yml file defining the strict dependencies. In addition, they can contain further files like python classes or parameter files. They are published in Github repositories as tagged releases, and it is recommended to use Github actions to continuously test the workflows.

Testing the workflows

To test the workflows, for each repository a mybinder link is presented (find in the table below). Mybinder provides a computational environment for jupyter notebooks with pre-defined conda environments for each specific workflow repository. Therefore, it serves a great environment for testing the workflow notebooks, however, the data created and modified on mybinder is not persisted, therefore users should note that.

Current pyiron workflows

Name	Repository	Binder Link	Description	Version
pyiron-workflow-thermalexpansion	https://github.com/materialdigital/pyiron-workflow-thermalexpansion		Calculate the thermal expansion for different interatomic potentials using LAMMPS	0.0.2
pyiron-workflow-damask	https://github.com/materialdigital/pyiron-workflow-damask		Calculate temperature dependent elastic constants using LAMMPS and then use those elastic constants in DAMASK to calculate the stress-strain curve of a polycrystal	0.0.1
pyiron-workflow-phasediagram	https://github.com/materialdigital/pyiron-workflow-phasediagram		Calculate the temperature and concentration dependent free energy with the quasiharmonic approximation using the sqsgenerator, LAMMPS and Phonopy.	0.0.1
pyiron-workflow-TEMImageSegmentation	https://github.com/materialdigital/pyiron-workflow-TEMImageSegmentation		Analyzes a TEM image and perform a segmentation on it	0.0.1