atomate

import os from atomate.vasp.workflows.base import wf_static from pymatgen.core import Structure # Define a simple structure for a quick example structure = Structure( lattice=[[3, 0, 0], [0, 3, 0], [0, 0, 3]], species=["Fe", "O"], coords=[[0, 0, 0], [0.5, 0.5, 0.5]] ) # Set VASP command and database file path from environment variables if available # These are crucial for running actual simulations. vasp_cmd = os.environ.get('VASP_CMD', 'vasp_std') # Default to 'vasp_std' if not set db_file = os.environ.get('ATOMATE_DB_FILE', None) # If None, atomate looks for default FireWorks config # Create a static energy workflow for this structure # Note: This code *defines* the workflow; running it requires FireWorks setup, # a VASP executable, and a MongoDB database. workflow = wf_static( structure=structure, vasp_cmd=vasp_cmd, db_file=db_file ) print(f"Successfully created atomate workflow: {workflow.name}") print(f"This workflow contains {len(workflow.fws)} FireWorks.") print("To run, ensure FireWorks is configured (FW_CONFIG_FILE), MongoDB is running, and VASP is accessible.") # Example of how you would submit (requires FireWorks LaunchPad setup): # from fireworks import LaunchPad # lpad = LaunchPad.auto_load() # lpad.add_wf(workflow) # print("Workflow added to LaunchPad. Use 'lpad_launch --nlaunches 1' to start.")