Welcome to autojob‘s docs!

autojob is a (semi-)automatic framework for computational chemistry job automation on massively parallel computing resources. With autojob, you can manage complex, automated workflows while still retaining the flexibility to stop, make job-level changes, and resume the workflow. autojob can be used as a comprehensive suite to handle job parametrization, input writing, workflow management, and data aggregation. Or, any one of the functionalities can be used separately with minimal restrictions.

• Getting Started: what you need and how to install autojob

• Features: an overview of autojob’s features

• How-Tos: a library of instructions for common autojob use-cases

• API Documentation: API for all of autojob’s packages, modules, and CLI functions