Setup

We are referring the user to the installation guide of atomate2 in order to setup the mandatory prerequisites to be able to use autoplex.

After setting up atomate2, make sure to add VASP_INCAR_UPDATES: {"NPAR": number} in your ~/atomate2/config/atomate2.yaml file. Set a number that is a divisor of the number of tasks you use for the VASP calculations.

You can manage your autoplex workflow using FireWorks or jobflow-remote. Please follow the installation and setup instructions on the respective guide website. Both packages rely on the MongoDB database manager for data storage.

We recommend using jobflow-remote as it is more flexible to use, especially on clusters where users cannot store their own MongoDB. You can find a more comprehensive jobflow-remote tutorial here.