Automated ab initio workflows with jobflow, FireWorks, and atomate

You can apply to participate and find all the relevant information (speakers, abstracts, program,...) on the event website: https://www.cecam.org/workshop-details/automated-ab-initio-workflows-with-jobflow-fireworks-and-atomate-1276.

Registration is required to attend the full event, take part in the social activities and present a poster at the poster session (if any).  However, the EPFL community is welcome to attend specific lectures without registration if the topic is of interest to their research. Do not hesitate to contact the CECAM Event Manager if you have any question.

Description
Automated ab initio calculations have emerged as a powerful tool for computational materials science. Automated workflows offer many benefits over traditional manual approaches, including:

• Reproducibility: Automation ensures a consistent calculation procedure for complex properties which often require many computational steps and the linking of multiple software packages.
• Scalability: High-throughput computations enable wide-scale computational searches (often across tens of thousands of compounds) and the generation of large datasets that are essential for machine-learning.
• Useability: Users benefit from the experience of domain experts with significant previous expertise calculating the properties of interest through well-tested default values and calculation procedures.