atomate2

from pymatgen.core import Structure from pymatgen.core.lattice import Lattice from atomate2.vasp.flows.double_relax import DoubleRelaxFlow from aiida import load_profile from aiida.engine import submit import os # --- AiiDA Profile Setup (Crucial Pre-requisite) --- # Before running, ensure you have an AiiDA profile configured: # 1. Install aiida-core: `pip install aiida-core[psql]` # 2. Setup a profile: `aiida-profile setup` and follow prompts. # 3. Setup VASP code: `aiida-code setup vasp.vasp` (assuming 'vasp.vasp' is the plugin name) # and configure path to your VASP executable on a local or remote machine. # Load the AiiDA profile try: load_profile() except Exception as e: print(f"Could not load AiiDA profile. Please run 'aiida-profile setup' and try again. Error: {e}") exit(1) # Define a simple Silicon structure lattice = Lattice.cubic(5.43) structure = Structure(lattice, ["Si", "Si"], [[0, 0, 0], [0.25, 0.25, 0.25]]) # Create and submit a VASP DoubleRelaxFlow try: flow = DoubleRelaxFlow.from_structure(structure) submitted_flow = submit(flow) print(f"Submitted DoubleRelaxFlow with PK: {submitted_flow.pk}") print("\nNote: This only submits the workflow to AiiDA. To execute it,") print("you need the AiiDA daemon running (`verdi daemon start`) ") print("and VASP (or other chosen calculator) properly configured as an AiiDA code.") print(f"You can monitor the workflow with: verdi process show {submitted_flow.pk}") except Exception as e: print(f"Error submitting flow: {e}") print("Ensure 'aiida-vasp' is installed (`pip install aiida-vasp`) ") print("and VASP is configured as an AiiDA code (`aiida-code setup`).")