lobsterpy

from pathlib import Path from lobsterpy.cohp.analyze import LobsterpyAnalysis # NOTE: Replace with the actual path to your LOBSTER/VASP calculation directory. # This directory should contain files like COHPCAR.lobster, vasprun.xml, POSCAR etc. # For a runnable example, you would need to set up such a directory locally. path_to_lobster_calc = Path('/path/to/your/lobster_calculation_output') # Create an instance of LobsterpyAnalysis try: analyzer = LobsterpyAnalysis( path_to_lobster_calc=path_to_lobster_calc, gaussian_smearing_width=0.05, spin_type='none' # or 'up', 'down' for spin-polarized calculations ) # Access bonding analysis results bond_data = analyzer.bond_analysis print("Bond Analysis:\n", bond_data) # You can also get population data population_data = analyzer.get_population_data() print("Population Data:\n", population_data) except FileNotFoundError as e: print(f"Error: Calculation path not found or missing files. {e}") print("Please ensure 'path_to_lobster_calc' points to a valid LOBSTER/VASP calculation directory.") except Exception as e: print(f"An error occurred during analysis: {e}")