Advanced Tutorial for Automating Tasks in Computational Materials Science with Jobflow

This tutorial is aimed at developers who would like to develop workflows with Jobflow. This could include contributions to atomate2 and quacc. Jobflow workflows can also be executed with Fireworks on Supercomputers.

This tutorial includes information on how to write a job for jobflows, how to connect jobs to a workflow including dynamic features and how to store job results in databases. The structure of the workflow is inspired by workflows that have been developed for atomate2 and quacc.

This tutorial is also connected to binder and google collab so that you can execute the code via their services.

Please access the tutorial here: https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html

Contributions

Everyone is very much invited to contribute suggestions or changes via pull requests.

Contributors

This tutorial has been written by J. George from the Computational Materials Design group at the Federal Institute for Materials Research and Testing. Further contributions have been made by Aakash Naik, Christina Ertural, and Andrew S. Rosen.