pymatgen-io-validation

import os from pymatgen.io.validation import VaspValidator # Assuming 'path_to_vasp_calculation_directory' contains VASP input/output files (e.g., INCAR, KPOINTS, POSCAR, OUTCAR) # For a runnable example, we'll create a dummy directory and files. # In a real scenario, this path would point to your actual VASP calculation directory. dummy_vasp_dir = "./dummy_vasp_calc" os.makedirs(dummy_vasp_dir, exist_ok=True) with open(os.path.join(dummy_vasp_dir, "INCAR"), "w") as f: f.write("ENCUT = 520\nISIF = 2\nISYM = 2\nPREC = Accurate\nALGO = Fast\n") with open(os.path.join(dummy_vasp_dir, "POSCAR"), "w") as f: f.write("Dummy structure\n1.0\n1.0 0.0 0.0\n0.0 1.0 0.0\n0.0 0.0 1.0\nFe\n1\nDirect\n0.0 0.0 0.0\n") # Add other necessary dummy files (KPOINTS, POTCAR) for a full run if needed, # but the example focuses on VaspValidator usage structure. # Validate a VASP calculation from its directory validation_doc = VaspValidator.from_directory(dummy_vasp_dir) print(f"Calculation is valid: {validation_doc.valid}") if not validation_doc.valid: print("Reasons for invalidation:") for reason in validation_doc.reasons: print(f"- {reason}") if validation_doc.warnings: print("Warnings:") for warning in validation_doc.warnings: print(f"- {warning}") # Clean up dummy files os.remove(os.path.join(dummy_vasp_dir, "INCAR")) os.remove(os.path.join(dummy_vasp_dir, "POSCAR")) os.rmdir(dummy_vasp_dir)