Workflows
- workflows.vasp_based.run_workflow(config)
Run the full VASP-based materials discovery workflow.
Consists of the following task-based steps (with a dependency between each step):
Structure Generation
generate_structures()CGCNN Prediction
run_cgcnn().Structure Selection
select_structures().VASP Calculations
vasp_calculations()
- Parameters:
config (ConfigManager) – The configuration manager that provides runtime parameters, paths, and thresholds for each stage of the workflow.
- Side Effects:
Creates directories and files under config[CK.WORK_DIR]
Executes multiple shell commands and external applications
- Raises:
Exception – If any sub-stage raises an error that is not internally handled.